@text Protein and Enzymes Serine Proteases Worksheet file: SerProts.kin is a modification of C15SERPR.KIN, further modified: Oct. '96 and '97) Kinemage Supplement to Branden & Tooze "Introduction to Protein Structure" Chapter 15 - AN EXAMPLE OF ENZYME CATALYSIS: SERINE PROTEINASES Contents of file C15SERPR.KIN: kins 1-5: *{kinemage 1}* Chymotrypsin - 2 domains, 3 chains, and catalytic triad (Fig. 15.7) *{kinemage 2}* Trypsin & BPTI inhibitor - overview & nonspec. binding (Fig. 15.9) (with putative mutations) *{kinemage 3}* Trypsin-BPTI active site, with contact dots - catalytic features (Fig. 15.9, 15.12) *{kinemage 4}* Chymotrypsin, trypsin, & subtilisin superimposed (Fig. 15.7 vs 15.13) *{kinemage 5}* Subtilisin active site & eglin inhibitor - 4 essential features (Fig. 15.14) *{kinemage 6}* Superposition of Chymotrypsinogen onto Chymotrypsin (with labels). And Example of hypertext Q&A. *{kinemage 7}* Superposition of Chymotrypsin-complex onto Trypsin-complex. *{kinemage 8}* BPTI Arg15 bound to Trypsinogen. *{kinemage 9}* Elastase and inhibitor to illustrate specificity. *{kinemage 10}* Chymotrypsin in Complex with 2-Phenylethyl Boronic Acid. MAGE "hypertext": clicking in field bracketed with star L brace ... R brace star will invoke a shift to that designated kinemage (and view, if given). *{kinemage 1}* shows the structure of the Serine proteinase chymotrypsin, with the catalytic triad of active-site sidechains (Ser195, His57, and Asp102) in green, at the domain interface. View1 is similar to Fig. 15.7, with domain 1 on the bottom and domain 2 on the top (each domain can be turned on or off separately). The two domains are similar, each consisting mainly of a 6-stranded Greek key beta barrel whose strands are highlighted in pink. View1 looks down the approximate twofold between the domains, while Views2 and 3 look down the axis of each barrel in turn. „Where are the catalytic triad residues with respect to the beta barrels? __________________________________ On activation from chymotrypsinogen, the molecule is cleaved in two places to produce 3 chains; chain A is colored seagreen, chain B bluetint, and chain C yellowtint The missing piece between chains B and C (shown dotted) does not affect activity, but the clip at residue 16 is a critical change, producing a new N-terminus (marked with a skyblue cross) which dives into the end of the domain 2 beta barrel, interacts with Asp 194, and alters the conformation of a critical loop next to the active site. View4 looks at chymotrypsin from the side that has chain A; the 2 disulfides that join the 3 chains can be seen, in gold (there are other disulfides, not shown, inside one chain). Residues 8-13 of chain A are disordered, and are not shown. „What is the distance from the Calpha of ile 16 to the Calpha of Asp 194?_____ „Where is the "salt-link" N of ile16 & Asp194 with respect to the protein surface? ________________________________ (Kinemage 6 goes into more details about the activation process.) Kinemages 2 and 3 use the structure of trypsin complexed with basic pancreatic trypsin inhibitor (BPTI, in yellowtint) to illustrate the features of the serine proteinases. *{kinemage 2}* starts with an overview of the trypsin-BPTI complex. Inhibitor Calphas are in yellowtint, specificity-residue Lys 15 in yellow, an SS bridge that helps stabilize the inhibitory loop in gold, and the bond to be cleaved (called the "scissile bond") in seagreen. Animation steps from View1 looking at the complex from the side, to View2 which looks through the inhibitor down into the interface from a "standard" viewpoint, then through a series of closeups of features of the interaction between inhibitor and enzyme. Details include a closeup of non-specific Hbonding to the inhibitor mainchain (including 2 beta-sheet Hbonds, and one to the Ne of Gln 192). One of the beta Hbonds is a bit long, and becomes shorter in the tetrahedral transition state. „Which h-bond is this?________. „Why do you suppose it could shorten as a substrate went through the transition state?____________________ Then a closeup of the catalytic triad of sidechains (Ser 195, His 57, and Asp 102) backed up by a bond to Ser 214, with the Ser in position under the scissile peptide bond of the inhibitor. Then a summary view of the active site, with the 4 essential features of serine proteinase catalysis labeled. (we will see the specificity pocket and the oxyanion hole in more detail in Kin. 3). „What is the distance between donor and acceptor atoms of these H-bonds? ____________,___________,___________,____________. „How close is the Ser195 Og to the carbon in the scissile peptide?_________ View 7 214mutants shows several crudely fit to roughly illustrate the position of each mutant with respect to Asp 102. (Bumps compromised, NOT minimized!) Turn on "cat triad" button as well as "Ser214Lys" button to show this Lys and some of its close neighbors. Turn on Ser214mut to show in turn the Ser214Asp that partially restores activity to the Asp102Ala mutation, and a putative Ser214Glu that would seem to be too tight a fit with the native enzyme conformation. *{kinemage 3}* shows further detail of the trypsin-BPTI active site, using patches of dots to show where atoms contact between enzyme and inhibitor (color-coded by atom type). View1 shows Lys 15 of BPTI (yellow) in the trypsin specificity pocket. The side of the Lys sidechain contacts backbone along the left side of the pocket, and the NH3+ makes Hbonds to Ser 190 Og and CO, and to Asp 189 (the primary specificity-residue) through a water molecule. „What is the distance from BPTI Lys15 Ne to the nearest O of Asp189?______ „Why might a H2O in between be good strategy for enzyme-substrate binding? ___________________________________________________________________________ (Note that this now must be answered considering the Arg15 BPTI/Trypsin complex structure shown in KinemageŠ8) View2 shows the oxyanion hole that surrounds the CO of the inhibitor scissile bond, and that is set up to do an even better job of binding the tetrahedral oxyanion that forms in the transition state of the reaction. Both blue contact dots and purple Hbonds show the interactions of the O with the mainchain NH groups of residues 193, 195, and (not as good geometry) 194. View3 symbolizes with a red arrow the attack of Ser 195 on the underside of the scissile peptide. „How close to the Oxygen are the 2 h-bonding nitrogens that stabilize the oxyanion? _____________,______________. „On formation of the tetrahedral intermediate, the substrate is thought to sit a little deeper into the binding pocket. What direction could the oxygen atom move? ________________________________________________ *{kinemage 4}* is a superposition of chymotrypsin (greentint), trypsin (white), and subtilisin (pinktint). Animate to switch among them, or turn them on all together or in pairs. View1 is an overview that shows how similar the Calpha backbones are for trypsin and chymotrypsin and how completely unrelated the fold of subtilisin is to the other two. Choose View2 and animate again, to see a closeup comparison of the active-site residues, which are quite closely superimposable for all three enzymes; note that the extended piece of backbone (vertical, above His57, in View2) which Hbonds with the extended backbone of an inhibitor or substrate, is also superimposable for all three. „Those extended (beta sheet) residues that overlap are: Trypsin: __________,__________,__________,_________,... Subtilisn:__________,__________,__________,_________,... View3 looks along the twisted beta sheet of subtilisin. This contrast of the bacterial vs. the pancreatic serine proteinases is a classic example of convergent evolution on the molecular level. *{kinemage 5}* shows the complex of subtilisin with its inhibitor eglin. Click on "ANIMATE" for a tour of the binding and the catalytic site. Subtilisin is in white and eglin in pinktint,with the scissile bond emphasized in hotpink. Animation steps 1 and 2 show Calphas of the entire complex, first from the edge of the subtilisin beta sheet and then from one face of the sheet, with the binding loop of the inhibitor thrust down into the cleft at the top middle of the sheet. Animation steps 3-6 are closeups of the four features essential to catalytic activity. 1) Non-specific binding to the substrate or inhibitor backbone is provided by 4 beta-sheet Hbonds to extended strands of subtilisin on either side. 2) The specificity pocket of subtilisin (here occupied by Leu 45 of eglin) is a relatively nonspecific one, surrounded mostly by mainchain exposed by several glycines. 3) The catalytic triad of subtilisin is Ser 221, His 64, and Asp 32, with the Ser poised to attack the scissile bond; the nature and geometry of the triad is the same as in chymotrypsin, but the 3 residues come in a different sequence order and from different types of secondary structure. 4) The oxyanion hole is a set of N atoms (2 mainchain & one from Asn 155, marked in blue) which surround the CO of the scissile bond (marked in red). Those N's Hbond to a substrate or inhibitor, as here, but the Hbond geometry as well as the charge interactions are significantly better for the oxyanion of the tetrahedral transition state, especially for the central Hbond shown dashed. Thus the oxyanion interactions not only bind substrate but improve catalysis by binding better to the transition state. Measure some of the critical distances: „What are the distances between donor and acceptor atoms of the H-bonds in the catalytic "triad" (inc. 4th residue ser on frar side of asp)? ____________, ___________, ___________. „How close to the Oxygen are the 3 h-bonding nitrogens that will stabilize the oxyanion? _____________,______________,______________. „How close is the Ser221 Og to the carbon in the scissile peptide?_________ The final animation step shows the entire active site (similar to Fig. 15.14), with the four catalytic features of the serine proteinase activity labeled. *{kinemage 6}* shows the superposition of chymotrypsinogen onto chymotrypsin and animates between the inactive zymogen and the active enzyme. View 1 overview View 2 closeup to show formation of oxyanion hole in the active enzyme View 3 closeup showing the very similar relations of the catalytic triad in both molecules. (Note the environment of asp 102) Measure critical distances: „What are the distances between donor and acceptor atoms of the H-bonds in the catalytic "triad" in both forms? ________vs_______, ________vs_________, _______ vs________. „what does Asp194 bind to (at what distances) in the two forms? zymogen:_____________________, enzyme:______________________. „How far does ile16 move between the two forms? __________________. *{Kinemage 6, View 1}* shows the Calpha backbone of chymotrypsin, with SS bridges. This protein has a globular overall shape but is made up of two similar domains, whose interface can be seen in this view. *{Q: The domain interface runs in what direction? (vertical, horizontal, or diagonal)}* Now look at the catalytic sidechains in chymotrypsin, see *{Kinemage 6, View 2, with master= {side ch} on}*. Picking atoms in the graphics window loads the information items into the QUESTION DIALOG box; picking such an item in the dialog box loads it into the ANSWER position. Click in the "ANSWER" to edit or type in it. *{Q: Which is the active Ser?}* *{Q: To which N of His 57 does it H-bond?}* *{Q: What is the distance between Ser O and His N of this interaction?}* *{Q: To which 3 atoms (besides His 57) does the carboxyl group of Asp 102 H-bond? one is:}* *{Q: another is:}* *{Q: a third is:}* Activate the "measures" tool on the "Other" menu and measure chi 1 for His 57 (remember that it is defined as starting from the backbone N). *{Q: What is the chi 1 angle of His 57?}* *{kinemage 7}* is a rather crude superposition of a Chymotrypsin inhibitor complex onto the Trypsin-BPTI inhibitor complex to show the difference between Chymotrypsin and Trypsin structure at Gly 216. View 3 is a closeup that looks down into the specificity pocket with the non-specific antiparallel beta interaction on the side. Turn both structures on to see the characteristic offset around Gly 216. View 4 shows this area from the side where the H-bonding is more clearly seen. (General review: Perona JJ, Craik CS. 1995 "Structural basis of substrate specificity in the serine proteases" Protein Science 4; 337-360. More specific: Perona JJ, Hedstrom L, Rutter WJ, Fletterick RJ. 1995 "Structural origins of substrate discrimination in trypsin and chymotrypsin" Biochemistry 34; 1489-1499.) *{kinemage 8}* is an example of Trypsinogen with Arg in the specificity pocket -- one of its "natural" preferences -- though the substrate is an engineered Trypsin Inhibitor. This strong binding inhibitor, along with a bound Val-Val dipeptide playing the role of the enzyme's Ile16 N-term, allows the zymogen to adopt the conformation of the active enzyme. Only the sidechains close to the active site are shown, toggle master button "sidechain" to see just the backbone atoms. *{kinemage 8, view 3}* is a close-up to show how the Arg fits into the specificity pocket. Compare with *{Kinemage 3, view 1}* which shows a complex with Lys in the specificity position. Note that the Arg does indeed extend deeper into the pocket, actually touching Asp 189. Turn on "space fill" to better see the size of critical atoms. Note the geometry of the Arg--Asp interaction. The "H2O" button under the "space fill" button shows the size and position of the two water molecules in the specificity pocket. „What is the distance between the carboxyl oxygens and the Nitrogen atoms of the guanidinium to which they hydrogen bond? ______________, _____________. „What is the relative angle of the Asp189 carboxyl and Arg15 guanidinium groups ___________. Turn on "Packing" along with "space fill" to compare packing with that shown for the Lys in kinemage 3 and the elastase restricted site of kinemage 9. Note: holding down "shift" key while moving mouse to rotate the image will lock in the space-fill balls and keep them from reverting to high-lighted disks during dragging. Coordinates from PDB file: 4TPI *{kinemage 9}* shows elastase with an inhibitor that has a typical small aliphatic sidechain for the specificity site. Turn on "space filling" to see how the presence of a Val at position 216 and a Thr at 226 thoroughly blocks what is an open channel down to Ser189 in Chymotrypsin and Trypsin. View 2 sights from the specificity sidechain of the inhibitor down past Val216 and Thr226 to the little red ball on the oxygen of Ser189 deep in the blocked "specificity pocket". Coordinates from PDB file: 4EST *{kinemage 10}* Chymotrypsin in Complex with 2-Phenylethyl Boronic Acid The X-ray structures of numerous serine proteases in their complexes with a great variety of inhibitors have been determined. In this kinemage we examine the structure of bovine chymotrypsin in complex with its inhibitor 2-phenylethyl boronic acid (PBA). Since electron deficient boronic acids easily form tetrahedral adducts and chymotrypsin preferentially binds bulky nonpolar groups such as a phenyl ring in its specificity pocket, PBA specifically binds to chymotrypsin as a transition state analog. This kinemage opens in View1 showing the by now familiar structure of bovine chymotrypsin in its "standard" orientation. Switch on the "Active site" button and the "OxyanionHole" and "Spec.Pocket" masterbuttons to show the catalytic triad, the main chain segment lining the oxyanion hole, and the elements forming the specificity pocket, all colored as in previous kinemages. Now go to View2 to view the enzyme's active site region and turn on the "Boronic Acid" button to display PBA in its complex with chymotrypsin. The PBA is colored orange with its B and O atoms represented by greentint and red spheres. The PBA is well along its reaction coordinate to form a covalent bond with the side chain O atom of Ser 195. This bond, shown in yellow and controlled by the "CovalentBnd" button, has a length of 1.88 , which is significantly longer than the 1.39- lengths of the PBA's two other B-O bonds but far less than the ~3.2- van der Waals distance between B and O atoms. Moreover, it can be seen that the bonds about the boron atom have a nearly tetrahedral arrangement (as can be more quantitatively established by measuring the bond angles about the boron atom by invoking the "measures" option under the "Other" pulldown menu). Note also that one of PBA's O atoms is hydrogen bonded (dashed white lines) to the main chain N atoms of both Gly 193 and Ser 195, as is expected for a tetrahedral intermediate occupying the oxyanion hole (Fig. 14-25b). Finally, the phenyl ring, as expected, fits snugly into the specificity pocket (keep in mind that the phenyl ring has covalently attached H atoms that are not displayed here). Turn on "tetra" to show the reasonably symmetrical tetrahedron around the central Boron atom. Kinemage 10 adopted from one that John H. Connor (Terminator Graphics Limited 1118 Kimball Dr., Durham, NC 27712, USA) made for the Biochemistry Textbook by J.Voet & D.Voet. @kinemage 1 @caption (B&T Fig. 15.7) Structure of chymotrypsin, showing the 3 chains after activation cleavage (A in greentint, B in bluetint, and C in yellowtint), and the organization into two domains, each with a 6-strand beta barrel (emphasized in pink). The two disulfides that bridge chains A, B, and C are shown in gold. The new N-terminus at Ile 16 is marked with a skyblue cross, and the cleaved-away connection between chains B and C is dotted. The catalytic triad of Ser-His-Asp sidechains (green) comes from both domains. (from PDB file 5CHA) @onewidth @viewID {general} @zoom 1.0 @zslab 160 @center 30.705 19.742 18.024 @matrix -.835415 -.497018 -.234638 .527273 -.84524 -.086911 -.155129 -.196325 .96819 @2viewID {N-barrel} @2zoom 1.19 @2zslab 170 @2center 36.457 20.637 17.308 @2matrix -.606302 -.693439 -.389282 .317423 -.659862 .681047 -.729137 .289353 .620188 @3viewID {C-barrel} @3zoom 1.19 @3zslab 190 @3center 29.510 16.411 18.582 @3matrix -.613351 -.686585 .390386 .589134 -.726923 -.352851 .526043 .013568 .85035 @4viewID {fragments} @4zoom 1.19 @4zslab 150 @4center 34.544 14.949 15.972 @4matrix .392986 -.823479 .409199 -.390333 -.55231 -.73661 .832588 .129753 -.538481 @group {chym'trypsin} @subgroup dominant {chain A} @vectorlist {ch A ca} color= sea master= {domain 1} {ca cys a 1}P 40.345 14.599 2.14 {ca gly a 2}38.299 12.453 4.874 {ca val a 3}40.058 9.005 4.647 {ca pro a 4}41.781 8.018 7.872 {ca ala a 5}45.076 6.157 7.323 {ca ile a 6}44.048 4.194 10.475 {ca gln a 7}40.502 2.911 9.525 {ca pro a 8}37.796 3.364 12.202 @subgroup {chain B} dominant @vectorlist {activ.} color=sky master= {domain 1} {ca ile a 16}P U 28.386 10.178 24.848 U 29.386 10.178 24.848 P U 28.886 9.678 24.848 U 28.886 10.678 24.848 P U 28.886 10.178 24.348 U 28.886 10.178 25.348 @vectorlist {ch B ca1} color= bluetint master= {domain 1} {ca ile a 16}P 28.886 10.178 24.848 {ca val a 17}26.667 7.878 26.856 {ca asn a 18}26.626 4.249 25.625 {ca gly a 19}29.385 4.543 23.027 {ca glu a 20}32.69 2.7 22.939 {ca glu a 21}36.34 3.508 22.834 {ca ala a 22}37.791 4.407 19.398 {ca val a 23}40.983 2.894 17.872 {ca pro a 24}43.522 5.721 18.519 {ca gly a 25}44.23 7.655 15.319 {ca ser a 26}41.076 6.446 13.583 {ca trp a 27}39.21 9.871 13.861 {ca pro a 28}42.205 12.013 12.909 {ca trp a 29}40.401 15.288 12.531 {ca asp a 35}P 41.492 26.575 28.33 {ca lys a 36}44.415 28.225 30.035 {ca thr a 37}44.164 26.276 33.29 {ca gly a 38}44.673 23.657 30.653 {ca asn a 48}P 42.834 21.965 7.033 {ca glu a 49}46.322 22.099 8.359 {ca asn a 50}45.415 25.692 9.447 {ca trp a 51}41.754 25.681 10.538 {ca ala a 55}P 30.613 25.358 18.005 {ca ala a 56}30.18 29.092 18.642 {ca his a 57}28.691 28.51 22.151 {ca cys a 58}32.052 27.041 23.292 {ca gly a 59}33.218 30.672 23.716 {ca val a 60}36.754 30.071 22.275 {ca thr a 61}39.312 32.768 22.681 {ca thr a 62}42.834 33.346 21.591 {ca ser a 63}44.192 32.029 24.829 {ca gly a 69}P 46.896 13.755 17.741 {ca glu a 70}45.512 12.959 21.182 {ca phe a 71}43.912 9.673 22.306 {ca asp a 72}44.246 9.518 26.143 {ca gln a 73}44.03 12.398 28.651 {ca gly a 74}46.078 11.008 31.562 {ca ser a 75}49.489 10.366 29.98 {ca ser a 76}52.454 11.73 31.939 {ca ser a 77}53.378 12.861 28.439 {ca glu a 78}52.265 11.685 25.001 {ca lys a 79}53.091 12.515 21.383 {ca ile a 80}50.686 15.228 20.222 {ca lys a 90}P 32.35 33.406 15.15 {ca asn a 91}29.484 33.307 12.68 {ca ser a 92}27.79 36.783 12.893 {ca lys a 93}24.468 34.949 12.598 {ca tyr a 94}25.075 33.064 15.939 {ca asn a 95}22.23 33.71 18.433 {ca ser a 96}23.365 33.202 22.063 {ca leu a 97}19.678 32.649 23.268 {ca thr a 98}18.455 30.278 20.543 {ca ile a 99}21.786 28.678 20.046 {ca asn a 100}21.091 28.846 16.199 {ca asn a 101}23.999 29.18 13.75 {ca asp a 102}26.263 27.454 16.23 {ca ile a 103}29.637 27.447 14.459 {ca leu a 108}P 45.839 28.402 13.644 {ca ser a 109}48.958 30.435 14.138 {ca thr a 110}50.964 27.291 13.33 {ca ala a 111}49.655 24.836 10.793 {ca ala a 112}49.063 21.356 12.15 {ca ser a 113}51.428 18.612 10.913 {ca phe a 114}49.238 15.986 9.199 {ca ser a 115}50.397 12.377 9.588 {ca gln a 116}48.66 9.005 9.925 {ca thr a 117}46.939 10.3 13.025 {ca val a 118}46.22 13.996 12.202 {ca ser a 119}44.345 14.923 9.017 {ca ala a 120}41.183 16.587 7.835 @vectorlist {ch B beta} color=pink master= {domain 1} {ca trp a 29}P 40.401 15.288 12.531 {ca gln a 30}39.132 15.219 16.151 {ca val a 31}40.711 17.931 18.35 {ca ser a 32}40.283 18.867 22.024 {ca leu a 33}40.094 22.593 22.963 {ca gln a 34}41.854 23.371 26.289 {ca asp a 35}41.492 26.575 28.33 {ca gly a 38}P 44.673 23.657 30.653 {ca phe a 39}41.766 21.316 30.391 {ca his a 40}39.204 20.117 27.886 {ca phe a 41}36.094 22.298 27.411 {ca cys a 42}34.987 21.35 23.897 {ca gly a 43}35.931 19.288 20.842 {ca gly a 44}36.457 20.637 17.308 {ca ser a 45}37.45 19.253 13.869 {ca leu a 46}40.386 19.908 11.56 {ca ile a 47}39.295 20.94 8.059 {ca asn a 48}42.834 21.965 7.033 {ca trp a 51}P 41.754 25.681 10.538 {ca val a 52}39.393 24.104 12.985 {ca val a 53}35.582 24.184 13.064 {ca thr a 54}33.867 24.176 16.438 {ca ala a 55}30.613 25.358 18.005 {ca ser a 63}P 44.192 32.029 24.829 {ca asp a 64}42.522 28.638 24.371 {ca val a 65}44.745 25.936 22.819 {ca val a 66}43.896 23.362 20.202 {ca val a 67}45.161 19.786 20.854 {ca ala a 68}45.728 17.403 17.927 {ca gly a 69}46.896 13.755 17.741 {ca ile a 80}P 50.686 15.228 20.222 {ca gln a 81}50.44 18.778 18.842 {ca lys a 82}49.324 21.808 20.982 {ca leu a 83}48.374 24.565 18.499 {ca lys a 84}47.975 28.23 19.226 {ca ile a 85}44.976 30.093 17.906 {ca ala a 86}45.699 33.286 15.873 {ca lys a 87}42.08 34.32 15.324 {ca val a 88}38.53 33.169 16.026 {ca phe a 89}35.726 33.712 13.448 {ca lys a 90}32.35 33.406 15.15 {ca ile a 103}P 29.637 27.447 14.459 {ca thr a 104}33.055 29.051 14.853 {ca leu a 105}36.221 28.935 12.787 {ca leu a 106}39.658 28.829 14.36 {ca lys a 107}42.657 29.975 12.366 {ca leu a 108}45.839 28.402 13.644 @vectorlist {ch B ca2} color= bluetint master= {domain 2} {ca ala a 120}P 41.183 16.587 7.835 {ca val a 121}37.549 15.641 7.625 {ca cys a 122}35.646 16.54 4.352 {ca leu a 123}33.15 19.372 4.289 {ca pro a 124}29.781 19.09 2.559 {ca ser a 125}28.165 21.357 0.008 {ca ala a 126}25.086 23.441 0.996 {ca ser a 127}22.969 21.451 -1.482 {ca asp a 128}23.93 18.026 -0.142 {ca asp a 129}21.182 15.835 1.245 {ca phe a 130}21.817 13.599 4.294 {ca ala a 131}18.582 11.638 4.628 {ca ala a 132}16.709 10.955 7.853 {ca gly a 133}17.796 7.417 8.721 {ca trp a 141}P 35.596 13.084 25.305 {ca gly a 142}32.33 14.146 27.002 {ca leu a 143}30.851 12.217 29.977 {ca thr a 144}29.96 8.517 29.587 {ca arg a 145}27.088 8.928 32.06 {ca tyr a 146}25.231 12.045 33.235 @vectorlist {B ch beta2} color=pink master= {domain 2} {ca gly a 133}P 17.796 7.417 8.721 {ca thr a 134}21.48 7.665 7.808 {ca thr a 135}23.66 5.909 10.387 {ca cys a 136}26.314 8.488 11.269 {ca val a 137}29.043 8.643 13.944 {ca thr a 138}29.909 11.159 16.653 {ca thr a 139}33.048 11.312 18.79 {ca gly a 140}34.291 13.078 21.83 {ca trp a 141}35.596 13.084 25.305 @subgroup dominant {B-C conn} @dotlist {dots} color= bluetint master= {domain 2} {B-C conn} 25.194 12.62 34.23 {B-C conn} 25.959 13.461 35.301 {B-C conn} 26.733 13.692 36.369 {B-C conn} 27.795 14.15 36.907 {B-C conn} 29.325 14.303 37.672 {B-C conn} 30.482 13.938 38.704 {B-C conn} 31.696 13.079 39.508 {B-C conn} 33.226 12.084 39.279 {B-C conn} 34.231 11.48 38.397 @subgroup {chain C} dominant @vectorlist {ch C ca} color= yellowtint master= {domain 2} {ca ala a 149}P 33.993 10.508 37.788 {ca asn a 150}32.11 10. 34.551 {ca thr a 151}34.579 11.499 32.09 {ca pro a 152}36.454 9.23 29.736 {ca asp a 153}40.186 9.564 29.562 {ca arg a 154}39.992 7.689 26.145 {ca leu a 155}38.263 8.879 22.951 {ca leu a 163}P 16.394 12.337 12.132 {ca ser a 164}14.188 14.666 10.111 {ca asn a 165}13.532 18.067 11.691 {ca thr a 166}9.912 16.892 11.529 {ca asn a 167}10.701 14.085 13.863 {ca cys a 168}12.932 16.102 16.165 {ca lys a 169}10.198 18.691 16.876 {ca lys a 170}8.032 15.84 18.221 {ca tyr a 171}10.521 16.166 21.128 {ca trp a 172}11.981 19.643 20.989 {ca gly a 173}9.152 21.562 19.291 {ca thr a 174}9.945 25.11 18.242 {ca lys a 175}13.432 25.144 19.63 {ca ile a 176}14.433 23.412 16.413 {ca lys a 177}15.569 25.853 13.701 {ca asp a 178}16.622 25.392 10.086 {ca ala a 179}20.314 25.531 10.916 {ca met a 180}19.979 22.508 13.248 {ca ser a 186}P 18.385 5.269 19.775 {ca gly a 187}20.145 4.445 23.007 {ca val a 188}23.245 6.731 22.902 {ca ser a 189}23.704 10.438 23.413 {ca ser a 190}26.327 13.149 23.243 {ca cys a 191}26.889 14.549 26.749 {ca met a 192}28.775 17.288 28.559 {ca gly a 193}32.23 17.849 27.123 {ca asp a 194}31.179 16.569 23.677 {ca ser a 195}30.268 20.144 22.534 {ca gly a 196}31.814 21.334 19.296 {ca lys a 202}P 30.311 8.614 4.921 {ca lys a 203}29.82 9.901 1.376 {ca asn a 204}31.695 8.678 -1.74 {ca gly a 205}33.79 6.606 0.673 {ca ala a 206}34.922 9.609 2.77 {ca trp a 207}33.761 10.954 6.172 {ca thr a 208}32.025 14.281 5.804 {ca gly a 216}P 20.628 18.092 23.865 {ca ser a 217}19.042 16.307 26.863 {ca ser a 218}19.769 18.188 30.045 {ca thr a 219}20.348 14.729 31.486 {ca cys a 220}21.783 13.174 28.374 {ca ser a 221}18.867 10.726 28.068 {ca thr a 222}19.468 8.051 25.356 {ca ser a 223}15.782 8.268 24.39 {ca thr a 224}15.958 11.9 23.274 {ca ala a 229}P 24.518 22.648 13.995 {ca arg a 230}23.518 21.753 10.381 {ca val a 231}26.827 22.116 8.504 {ca thr a 232}24.975 22.162 5.195 {ca ala a 233}23.276 25.424 6.251 {ca leu a 234}26.49 27.047 7.467 {ca val a 235}29.018 25.923 4.801 {ca asn a 236}28.79 28.81 2.395 {ca trp a 237}29.952 30.915 5.394 {ca val a 238}32.828 28.565 6.134 {ca gln a 239}34.106 28.447 2.55 {ca gln a 240}33.808 32.256 2.082 {ca thr a 241}35.684 32.864 5.313 {ca leu a 242}38.262 30.351 4.096 {ca ala a 243}38.442 32.13 0.72 {ca ala a 244}39.292 35.547 2.232 {ca asn a 245}41.672 34.575 5.043 @vectorlist {ch C beta} color=pink master= {domain 2} {ca leu a 155}P 38.263 8.879 22.951 {ca gln a 156}34.776 7.431 22.575 {ca gln a 157}32.67 6.944 19.451 {ca ala a 158}29.15 5.976 18.628 {ca ser a 159}26.886 5.275 15.714 {ca leu a 160}23.457 7.006 15.664 {ca pro a 161}20.769 7.664 13.085 {ca leu a 162}19.914 11.022 11.683 {ca leu a 163}16.394 12.337 12.132 {ca met a 180}P 19.979 22.508 13.248 {ca ile a 181}20.104 18.709 12.714 {ca cys a 182}19.132 16.025 15.265 {ca ala a 183}20.56 12.561 15.682 {ca gly a 184}20.044 9.631 18.068 {ca ala a 185}17.313 8.804 20.582 {ca ser a 186}18.385 5.269 19.775 {ca gly a 196}P 31.814 21.334 19.296 {ca gly a 197}32.906 17.841 18.197 {ca pro a 198}31.846 16.223 14.892 {ca leu a 199}28.843 14.294 13.637 {ca val a 200}30.152 12.581 10.433 {ca cys a 201}28.575 10.499 7.704 {ca lys a 202}30.311 8.614 4.921 {ca thr a 208}P 32.025 14.281 5.804 {ca leu a 209}31.069 16.651 8.62 {ca val a 210}27.299 16.899 8.808 {ca gly a 211}26.925 18.203 12.328 {ca ile a 212}28.626 19.982 15.173 {ca val a 213}27.523 18.924 18.738 {ca ser a 214}25.367 21.769 19.864 {ca trp a 215}22.895 20.942 22.674 {ca gly a 216}20.628 18.092 23.865 {ca thr a 224}P 15.958 11.9 23.274 {ca pro a 225}17.815 13.325 20.305 {ca gly a 226}21.004 15.397 20.416 {ca val a 227}20.801 18.656 18.369 {ca tyr a 228}23.739 19.532 16.05 {ca ala a 229}24.518 22.648 13.995 @subgroup {SS} dominant @vectorlist {ss} color= gold master= {domain 2} {ca cys a 1}P 40.345 14.599 2.14 {cb cys a 1}39.215 15.214 1.284 {sg cys a 1}37.649 15.819 1.913 {sg cys a 122}36.339 14.497 2.687 {cb cys a 122}35.018 15.516 3.36 {ca cys a 122}35.646 16.54 4.352 {ca cys a 136}P 26.314 8.488 11.269 {cb cys a 136}26.054 9.913 10.946 {sg cys a 136}25.106 10.176 9.372 {sg cys a 201}26.074 11.718 8.579 {cb cys a 201}27.172 10.927 7.337 {ca cys a 201}28.575 10.499 7.704 @subgroup {cat triad} dominant @vectorlist {His,Asp} color= green master= {domain 1} {ca his a 57}P 28.691 28.51 22.151 {cb his a 57}27.441 27.724 22.518 {cg his a 57}27.711 26.268 22.692 {nd1 his a 57}27.449 25.299 21.72 {ce1 his a 57}27.787 24.143 22.229 {ne2 his a 57}28.219 24.29 23.459 {ce1 his a 57}27.787 24.143 22.229 {cg his a 57}P 27.711 26.268 22.692 {cd2 his a 57}28.206 25.605 23.753 {ne2 his a 57}28.219 24.29 23.459 {ce1 his a 57}27.787 24.143 22.229 {ca asp a 102}P 26.263 27.454 16.23 {cb asp a 102}25.612 26.547 17.282 {cg asp a 102}26.373 26.259 18.576 {od1 asp a 102}26.215 25.289 19.348 {cg asp a 102}P 26.373 26.259 18.576 {od2 asp a 102}27.25 27.077 18.886 @vectorlist {Ser} color= green master= {domain 2} {ca ser a 195}P 30.268 20.144 22.534 {cb ser a 195}30.081 21.398 23.463 {og ser a 195}28.708 21.332 23.826 @kinemage 2 @caption (B&T Fig. 15.9) Trypsin-BPTI complex. Animate for a tour: overview of complex; nonspecific binding; catalytic triad backed up by Ser 214; and summary of active site. (from PDB file 2PTC) View 7 214mutants shows several crudely fit to roughly illustrate the position of each mutant with respect to Asp 102. (Bumps compromised, NOT minimized!) Turn on "cat triad" button as well as "Ser214Lys" button to show this Lys and some of its close neighbors. Turn on Ser214mut to show in turn the Ser214Asp that partially restores activity to the Asp102Ala mutation, and a putative Ser214Glu that would seem to be too tight a fit with the native enzyme conformation. @onewidth @zoom 1.0 @zslab 150 @center 10.604 74.805 17.634 @matrix -.128598 .197585 -.971814 .42117 .898066 .126859 .89782 -.392984 -.198706 @viewid {complex: side} @2zoom 1.0 @2zslab 150 @2center 10.604 74.805 17.634 @2matrix <-.128598 .197585 -.971814 .42117 .898066 .126859 .89782 -.392984 -.198706> 0.07092 0.98381 0.16460 0.53185 -0.17689 0.82816 0.84386 0.02881 -0.53578 @2viewid {complex: top} @3zoom 3.36 @3zslab 70 @3center 16.924 74.203 18.577 @3matrix {nonspec} 0.15969 0.86102 -0.48286 -0.29408 0.50843 0.80933 0.94234 0.01275 0.33440 < 0.07092 0.98381 0.16460 0.53185 -0.17689 0.82816 0.84386 0.02881 -0.53578> <.168044 -.691763 -.702301 .526607 -.539265 .657177 -.833336 -.48027 .273666> @4zoom 3.81 @4zslab 130 @4center 11.243 72.798 20.565 @4matrix {triad} 0.07092 0.98381 0.16460 0.53185 -0.17689 0.82816 0.84386 0.02881 -0.53578 <.931408 -.136803 .337291 -.332613 -.696228 .63611 .147809 -.704664 -.693975> @5zoom 2.56 @5zslab 90 @5center 13.758 72.915 18.894 @5matrix {site sum} 0.07092 0.98381 0.16460 0.53185 -0.17689 0.82816 0.84386 0.02881 -0.53578 <.347131 -.92326 .164599 -.557077 -.061809 .828158 -.754431 -.379172 -.535783> @7viewid {214mutants} @7zoom 4.40 @7zslab 500 @7center 10.295 73.989 23.683 @7matrix -0.08691 0.91261 0.39949 -0.21006 -0.40877 0.88813 0.97381 -0.00673 0.22723 @group {complex} animate moview= 1 @subgroup {Trypsin} dominant @vectorlist {main ch} color= white {ca phe e 41}P 8.365 72.109 10.318 {c phe e 41}8.777 71.588 11.702 {o phe e 41}9.542 72.275 12.433 {c phe e 41}P 8.777 71.588 11.702 {n cys e 42}8.211 70.46 12.08 {ca cys e 42}8.376 69.841 13.415 { ca ala e 55 } P 6.782, 71.047, 21.586 { c ala e 55 } L 5.805, 72.179, 21.484 { o ala e 55 } L 5.199, 72.323, 20.390 { c ala e 55 } P 5.805, 72.179, 21.484 { n ala e 56 } L 5.762, 72.978, 22.526 { ca ala e 56 } L 4.937, 74.181, 22.518 { c ala e 56 } L 5.367, 75.189, 21.454 { o ala e 56 } L 4.532, 75.990, 20.945 { c ala e 56 } P 5.367, 75.189, 21.454 { n his e 57 } L 6.644, 75.220, 21.180 { ca his e 57 } L 7.150, 76.215, 20.220 { c his e 57 } L 6.885, 75.820, 18.776 {o his e 57}6.934 76.707 17.9 {c his e 57}P 6.885 75.82 18.776 {n cys e 58}6.423 74.604 18.586 {ca cys e 58}5.914 74.119 17.313 {ca gln e 192}P 16.472 72.578 13.43 {c gln e 192}15.707 71.615 12.505 {o gln e 192}16.343 70.818 11.781 {c gln e 192}P 15.707 71.615 12.505 {n gly e 193}14.424 71.447 12.775 {ca gly e 193}13.621 70.387 12.153 {c gly e 193}13.146 69.28 13.1 {o gly e 193}12.235 68.465 12.728 {c gly e 193}P 13.146 69.28 13.1 {n asp e 194}13.955 69.113 14.157 {ca asp e 194}13.835 67.977 15.088 {c asp e 194}12.856 68.229 16.221 {o asp e 194}12.274 67.223 16.714 {c asp e 194}P 12.856 68.229 16.221 {n ser e 195}12.612 69.519 16.499 {ca ser e 195}11.673 69.958 17.575 {ca ser e 214}P 13.406 71.329 22.399 {c ser e 214}14.352 72.447 21.893 {o ser e 214}13.935 73.394 21.166 {c ser e 214}P 14.352 72.447 21.893 {n trp e 215}15.514 72.547 22.483 {ca trp e 215}16.447 73.649 22.181 {c trp e 215}17.919 73.258 22.442 {o trp e 215}18.166 72.1 22.864 {c trp e 215}P 17.919 73.258 22.442 {n gly e 216}18.861 74.152 22.16 {ca gly e 216}20.311 74.013 22.404 {c gly e 216} 21.087 75.26 21.985 {o gly e 216}20.494 76.127 21.303 {c gly e 216}P 21.087 75.26 21.985 {n ser e 217}22.409 75.265 22.119 {ca ser e 217}23.222 76.338 21.461 @vectorlist {Calphas} color= white {ca ile e 16}P 19.782 64.969 13.587 {ca val e 17}23.595 65.525 13.234 {ca gly e 18}25.73 62.514 13.495 {ca gly e 19}22.953 59.979 13.312 {ca tyr e 20}22.066 57.088 10.99 {ca thr e 21}19.105 56.192 8.767 {ca cys e 22}16.594 54.468 11.02 {ca gly e 23}15.229 52.325 8.278 {ca ala e 24}11.672 52.534 7.047 {ca asn e 25}8.751 52.578 9.507 {ca thr e 26}11.063 51.406 12.319 {ca val e 27}10.09 54.384 14.523 {ca pro e 28}6.372 53.812 14.237 {ca tyr e 29}5.445 56.515 16.763 {ca gln e 30}7.304 59.335 14.955 {ca val e 31}5.136 61.903 13.277 {ca ser e 32}5.765 64.796 10.945 {ca leu e 33}4.023 68.124 11.539 {ca asn e 34}3.198 69.717 8.22 {ca ser e 37}2.111 73.211 7.298 {ca gly e 38}2.959 73.039 3.631 {ca tyr e 39}6.282 71.56 4.636 {ca his e 40}7.839 69.643 7.523 {ca phe e 41}8.365 72.109 10.318 {ca cys e 42}P 8.376 69.841 13.415 {ca gly e 43}8.251 66.357 14.851 {ca gly e 44}5.882 64.658 17.309 {ca ser e 45}5.096 61.357 19.068 {ca leu e 46}1.925 59.357 18.713 {ca ile e 47}0.571 58.707 22.253 {ca asn e 48}-2.713 57.07 21.275 {ca ser e 49}-4.909 56.896 18.153 {ca gln e 50}-6.007 60.517 18.295 {ca trp e 51}-3.316 62.217 20.34 {ca val e 52}0.105 63.477 19.448 {ca val e 53}2.545 65.162 21.863 {ca ser e 54}5.044 67.809 20.593 {ca ala e 55}6.782 71.047 21.586 {ca cys e 58}P 5.914 74.119 17.313 {ca tyr e 59}2.441 75.588 17.782 {ca lys e 60}0.919 76.641 14.399 {ca ser e 61}-2.569 76.906 12.936 {ca gly e 62}-3.446 74.663 10.033 {ca ile e 63}-1.35 71.724 11.114 {ca gln e 64}-1.486 68.463 9.26 {ca val e 65}-0.058 65.447 11.009 {ca arg e 66}1.655 62.774 8.886 {ca leu e 67}1.837 59.202 10.188 {ca gly e 69}3.672 56.273 8.725 {ca glu e 70}6.37 58.466 7.051 {ca asp e 71}9.9 57.526 6.04 {ca asn e 72}10.616 59.648 2.92 {ca ile e 73}8.69 62.797 3.734 {ca asn e 74}9.176 63.936 0.21 {ca val e 75}7.431 61.121 -1.652 {ca val e 76}4.295 59.15 -1.22 {ca glu e 77}5.223 55.58 -0.276 {ca gly e 78}1.743 54.139 0.362 {ca asn e 79}2.087 53.823 4.144 {ca glu e 80}0.977 57.284 5.179 {ca gln e 81}-1.968 58.715 6.973 {ca phe e 82}-2.387 62.454 6.582 {ca ile e 83}-4.736 63.706 9.284 {ca ser e 84}-5.474 67.332 10.289 {ca ala e 85}-5.447 68.55 13.863 {ca ser e 86}-8.818 69.393 15.521 {ca lys e 87}-7.18 70.949 18.584 {ca ser e 88}-3.72 72.063 19.702 {ca ile e 89}-3.213 72.515 23.385 {ca val e 90}-0.024 74.31 24.492 {ca his e 91}0.815 73.817 28.138 {ca pro e 92}-0.943 76.397 30.272 {ca ser e 93}2.348 77.427 31.805 {ca tyr e 94}4.515 77.51 28.668 {ca asn e 95}7.058 80.395 28.972 {ca ser e 96}8.214 81.55 25.565 {ca asn e 97}11.221 83.315 26.909 {ca thr e 98}12.629 80.573 29.14 {ca leu e 99}11.188 77.677 27.235 {ca asn e 100}9.865 76.242 30.449 {ca asn e 101}7.076 73.695 30.004 {ca asp e 102}7.817 73.29 26.31 {ca ile e 103}4.996 70.812 25.703 {ca met e 104}1.862 70.552 23.581 {ca leu e 105}-0.87 68.1 22.686 {ca ile e 106}-2.472 67.737 19.336 {ca lys e 107}-5.786 66.115 18.829 {ca leu e 108}-6.25 64.6 15.366 {ca lys e 109}-9.606 65.308 13.515 {ca ser e 110}-10.008 61.583 13.293 {ca ala e 111}-8.35 58.631 14.874 {ca ala e 112}-5.434 57.061 13.074 {ca ser e 113}-5.409 53.44 12.177 {ca leu e 114}-2.961 51.681 14.232 {ca asn e 115}-0.913 49.088 12.41 {ca ser e 116}2.717 48. 12.286 {ca arg e 117}3.938 51.072 10.475 {ca val e 118}1.932 53.356 12.86 {ca ala e 119}2.039 52.646 16.536 {ca ser e 120}1.981 54.725 19.679 {ca ile e 121}4.541 55.209 22.432 {ca ser e 122}4.04 54.519 26.116 {ca leu e 123}4.244 57.318 28.563 {ca pro e 124}6.78 56.742 31.332 {ca thr e 125}6.067 55.662 34.889 {ca ser e 127}9.26 57.1 36.205 {ca cys e 128}11.957 59.524 35.131 {ca ala e 129}15.123 58.319 33.5 {ca ser e 130}18.539 58.685 35.142 {ca ala e 132}21.849 59.944 33.86 {ca gly e 133}23.507 57.433 31.634 {ca thr e 134}20.294 56.04 30.192 {ca gln e 135}20.804 55.499 26.502 {ca cys e 136}17.922 56.852 24.406 {ca leu e 137}16.759 57.125 20.827 {ca ile e 138}16.293 60.53 19.285 {ca ser e 139}14.731 60.62 15.79 {ca gly e 140}13.76 63.337 13.302 {ca trp e 141}13.877 64.888 9.777 {ca gly e 142}15.894 67.93 10.788 {ca asn e 143}19.26 69.315 9.71 {ca thr e 144}22.12 66.84 9.407 {ca lys e 145}24.964 69.371 9.291 {ca ser e 146}26.423 71.061 12.358 {ca ser e 147}27.545 73.973 10.353 {ca gly e 148}25.774 74.121 7.077 {ca thr e 149}22.477 72.764 5.876 {ca ser e 150}21.359 69.361 4.774 {ca tyr e 151}17.813 68.157 5.345 {ca pro e 152}17.275 64.478 4.728 {ca asp e 153}14.464 62.633 2.87 {ca val e 154}14.295 59.686 5.223 {ca leu e 155}14.113 59.552 9.003 {ca lys e 156}17.309 59.848 11.045 {ca cys e 157}18.139 58.167 14.42 {ca leu e 158}20.677 58.747 17.214 {ca lys e 159}21.502 56.95 20.455 {ca ala e 160}22.469 59.552 23.005 {ca pro e 161}22.58 59.169 26.729 {ca ile e 162}20.821 61.275 29.336 {ca leu e 163}23.219 63.779 30.951 {ca ser e 164}23.406 64.688 34.538 {ca asp e 165}21.576 67.695 35.828 {ca ser e 166}24.819 69.088 37.075 {ca ser e 167}26.574 68.942 33.777 {ca cys e 168}23.478 70.313 32.057 {ca lys e 169}23.491 73.334 34.339 {ca ser e 170}27.185 73.802 33.672 {ca ala e 171}26.608 73.686 29.948 {ca tyr e 172}23.838 76.284 30.226 {ca pro e 173}24.132 78.336 33.377 {ca gly e 174}20.944 79.773 34.711 {ca gln e 175}18.794 78.26 31.986 {ca ile e 176}17.862 74.756 33.005 {ca thr e 177}14.637 74.28 34.953 {ca ser e 178}13.383 71.166 36.629 {ca asn e 179}11.399 70.36 33.504 {ca met e 180}14.504 70.142 31.302 {ca phe e 181}17.198 67.641 30.692 {ca cys e 182}20.383 67.323 28.522 {ca ala e 183}21.302 64.398 26.309 {ca gly e 184a} 24.168 63.877 23.943 {ca tyr e 184}27.968 64.131 23.858 {ca leu e 185}30.065 66.883 25.381 {ca glu e 186}32.436 66.387 22.565 {ca gly e 187}29.941 67.361 19.844 {ca gly e 188a} 29.112 65.866 16.412 {ca lys e 188}25.937 64.019 17.482 {ca asp e 189}22.785 66.016 18.305 {ca ser e 190}19.322 67.032 17.273 {ca cys e 191}18.968 70.189 15.208 {ca gln e 192}16.472 72.578 13.43 {ca ser e 195}P 11.673 69.958 17.575 {ca gly e 196}8.683 68.13 19.041 {ca gly e 197}10.093 64.682 18.28 {ca pro e 198}10.777 61.835 20.67 {ca val e 199}13.519 60.893 23.056 {ca val e 200}12.525 57.28 23.824 {ca cys e 201}14.382 55.393 26.539 {ca ser e 202}13.575 51.736 27.142 {ca gly e 203}10.298 51.978 25.287 {ca lys e 204}9.069 54.952 27.177 {ca leu e 209}8.766 58.525 26.055 {ca gln e 210}11.208 60.5 28.222 {ca gly e 211}11.768 63.622 26.221 {ca ile e 212}10.71 66.111 23.58 {ca val e 213}13.334 67.677 21.318 {ca ser e 214}13.406 71.329 22.399 {ca ser e 217}P 23.222 76.338 21.461 {ca gly e 219}23.317 75.517 17.818 {ca cys e 220}23.673 71.881 17.064 {ca ala e 221a} 26.368 69.339 17.769 {ca gln e 221}28.684 71.936 19.354 {ca lys e 222}31.366 70.857 21.881 {ca asn e 223}30.238 71.348 25.52 {ca lys e 224}26.706 72.282 24.488 {ca pro e 225}24.496 69.207 24.447 {ca gly e 226}20.879 69.348 23.259 {ca val e 227}18.097 70.317 25.748 {ca tyr e 228}14.825 68.339 26.034 {ca thr e 229}11.481 68.557 27.864 {ca lys e 230}11.322 66.179 30.859 {ca val e 231}8.177 64.247 29.879 {ca cys e 232}8.044 62.299 33.12 {ca asn e 233}6.909 65.477 34.925 {ca tyr e 234}3.863 65.832 32.696 {ca val e 235}2.195 62.415 32.66 {ca ser e 236}-0.642 63.317 34.908 {ca trp e 237}-1.271 66.519 32.991 {ca ile e 238}-1.246 64.644 29.749 {ca lys e 239}-3.649 61.904 30.829 {ca gln e 240}-6.106 64.325 32.205 {ca thr e 241}-5.853 66.659 29.181 {ca ile e 242}-6.405 63.841 26.73 {ca ala e 243}-9.391 62.562 28.773 {ca ser e 244}-11.228 65.838 28.931 {ca asn e 245}-10.874 67.057 25.358 @subgroup {BPTI} dominant @vectorlist {Calpha} color= yellowtint {ca arg i 1}P 12.477 101.61 6.745 {ca pro i 2}13.94 101.032 10.294 {ca asp i 3}17.189 99.893 11.976 {ca phe i 4}15.951 96.436 13.156 {ca cys i 5}15.416 95.907 9.44 {ca leu i 6}19.168 95.942 9.102 {ca glu i 7}19.815 93.196 11.533 {ca pro i 8}20.744 89.737 10.289 {ca pro i 9}18.208 86.972 10.531 {ca tyr i 10}18.085 85.13 13.873 {ca thr i 11}17.289 81.399 13.918 {ca gly i 12}17.541 81.176 17.687 {ca pro i 13}17.972 78.222 20.078 {ca arg i 17}P 12.218 74.38 10.891 {ca ile i 18}9.862 77.349 10.364 {ca ile i 19}10.253 79.425 7.238 {ca arg i 20}9.908 83.163 7.825 {ca tyr i 21}11.003 86.39 6.138 {ca phe i 22}13.634 88.952 6.88 {ca tyr i 23}14.598 92.11 5.173 {ca asn i 24}17.907 91.772 3.351 {ca ala i 25}19.201 95.305 3.081 {ca lys i 26}21.991 94.157 0.8 {ca ala i 27}19.604 92.761 -1.808 {ca gly i 28}16.935 95.314 -1.169 {ca leu i 29}14.266 92.676 -0.62 {ca cys i 30}12.633 90.336 1.701 {ca gln i 31}14.166 86.837 1.86 {ca thr i 32}13.299 83.567 3.577 {ca phe i 33}15.351 81.981 6.375 {ca val i 34}14.856 79.258 8.983 {ca tyr i 35}13.423 80.275 12.319 {ca gly i 36}13.893 77.802 15.097 {ca gly i 37}10.544 78.717 16.654 {ca cys i 38}11.472 80.801 19.687 {ca arg i 39}13.06 83.962 20.816 {ca ala i 40}12.49 85.84 17.507 {ca lys i 41}14.113 89.172 16.769 {ca arg i 42}12.299 91.924 15.042 {ca asn i 43}13.561 91.32 11.525 {ca asn i 44}11.285 88.273 11.304 {ca phe i 45}7.961 88.329 9.31 {ca lys i 46}5.381 85.715 8.517 {ca ser i 47}4.914 86.75 4.919 {ca ala i 48}6.809 88.724 2.315 {ca glu i 49}4.025 91.29 2.256 {ca asp i 50}4.383 92.031 6.006 {ca cys i 51}8.097 92.325 5.571 {ca met i 52}7.929 94.691 2.617 {ca arg i 53}5.41 96.869 4.521 {ca thr i 54}7.563 97.173 7.63 {ca cys i 55}11.115 97.211 6.28 {ca gly i 56}11.031 97.646 2.472 {ca gly i 57}12.745 100.992 2.049 {ca ala i 58}15.637 100.284 4.482 @vectorlist {main ch} color= yellowtint {ca pro i 13}P 17.972 78.222 20.078 {c pro i 13}17.06 77.021 19.881 {o pro i 13}17.58 75.884 19.762 {c pro i 13}P 17.06 77.021 19.881 {n cys i 14}15.774 77.283 19.662 {ca cys i 14}14.82 76.211 19.312 {c cys i 14}15.003 75.624 17.919 {o cys i 14}15.688 76.253 17.071 {c cys i 14}P 15.003 75.624 17.919 {n lys i 15}14.539 74.396 17.8 {ca lys i 15}14.828 73.428 16.759 {c lys i 15}13.619 73.02 15.929 {o lys i 15}13.557 71.901 15.351 {n ala i 16}P 12.834 73.978 15.672 {ca ala i 16}11.831 73.808 14.592 {c ala i 16}12.484 74.216 13.274 {o ala i 16}13.509 74.936 13.282 {c ala i 16}P 12.484 74.216 13.274 {n arg i 17}11.882 73.842 12.19 {ca arg i 17}12.218 74.38 10.891 @vectorlist {sciss. bond} color= sea {c lys i 15}P 13.619 73.02 15.929 {n ala i 16}12.834 73.978 15.672 @vectorlist {sc} color= yellow {ca lys i 15}P 14.828 73.428 16.759 {cb lys i 15}15.416 72.183 17.428 {cg lys i 15}16.753 72.549 18.115 {cd lys i 15}17.464 71.29 18.617 {ce lys i 15}18.896 71.621 19.154 {nz lys i 15}19.437 70.451 19.914 @vectorlist {SS} color= gold {ca cys i 14}P 14.82 76.211 19.312 {cb cys i 14}13.36 76.627 19.534 {sg cys i 14}13.064 77.169 21.205 {sg cys i 38}13.334 79.181 21.215 {cb cys i 38}11.675 79.908 20.963 {ca cys i 38}11.472 80.801 19.687 @group {complex_} instance= {complex} animate moview= 2 dominant @group dominant {nonsp bind} animate moview= 3 @subgroup {tryp} instance= {Trypsin} @subgroup {pti} instance= {BPTI} @subgroup {nonsp extra} @vectorlist {nonsp Hb} color= purple {o pro i 13}P U 17.858 75.508 20.283 {n gly e 216}U 18.583 74.528 21.639 {n lys i 15}P U 14.42 74.199 18.461 {o ser e 214}U 14.054 73.591 20.505 {ne2 gln e 192}P U 17.476 75.679 15.951 {o cys i 14}U 16.26 76.069 16.712 @dotlist {mc N} color=sky {n gly e 216}18.861 74.152 22.16 {n lys i 15}14.539 74.396 17.8 @dotlist {mc O} color= red {o ser e 214}13.935 73.394 21.166 {o gly e 216}20.494 76.127 21.303 {o pro i 13}17.58 75.884 19.762 {o cys i 14}15.688 76.253 17.071 {o lys i 15}13.557 71.901 15.351 @vectorlist {nonspec sc} color=pink {ca gln e 192}P 16.472 72.578 13.43 {cb gln e 192}16.928 73.795 12.626 {cg gln e 192}17.076 75.036 13.503 {cd gln e 192}18.232 74.86 14.469 {oe1 gln e 192}19.352 74.528 14.022 {cd gln e 192}P 18.232 74.86 14.469 {ne2 gln e 192}18.048 75.495 15.592 @dotlist {sc N} color=sky {ne2 gln e 192}18.048 75.495 15.592 {nz lys i 15}19.437 70.451 19.914 @labellist {nsp lbl} color=greentint {Nonspec.}18.946 76.677 25.963 {binding}19.934 76.719 26.176 @group dominant {cat triad} animate moview= 4 @subgroup {tryp} instance= {Trypsin} @subgroup {pti} instance= {BPTI} @subgroup {triad extra} @vectorlist {cat triad} color=hotpink {ca his e 57}P 7.15 76.215 20.22 {cb his e 57}8.621 76.713 20.439 {cg his e 57}9.666 75.626 20.166 {nd1 his e 57}10.064 74.734 21.177 {ce1 his e 57}10.922 73.781 20.615 {ne2 his e 57}11.051 74.132 19.27 {cg his e 57}P 9.666 75.626 20.166 {cd2 his e 57}10.269 75.276 19.021 {ne2 his e 57}11.051 74.132 19.27 {ca asp e 102}P 7.817 73.29 26.31 {cb asp e 102}9.217 73.49 25.717 {cg asp e 102}9.179 73.915 24.258 {od1 asp e 102}8.113 73.873 23.572 {cg asp e 102}P 9.179 73.915 24.258 {od2 asp e 102}10.295 73.989 23.683 {ca ser e 195}P 11.673 69.958 17.575 {cb ser e 195}11.303 71.422 17.492 {og ser e 195}12.34 72.168 18.119 @vectorlist {tri sc} color=pink {ca ser e 214}P 13.406 71.329 22.399 {cb ser e 214}13.103 71.462 23.904 {og ser e 214}12.65 72.778 24.159 @vectorlist {triad Hb} color= purple {og ser e 195}P U 11.995 72.694 18.427 {ne2 his e 57}U 11.396 73.606 18.962 {nd1 his e 57}P U 10.126 74.535 21.845 {od2 asp e 102}U 10.233 74.188 23.015 {od2 asp e 102}P U 10.908 73.674 23.807 {og ser e 214}U 12.037 73.093 24.035 @labellist {tri lbl} color=greentint {Cat. triad} P 7.985 74.212 19.737 @group dominant {activ site} animate moview= 5 @subgroup {tryp} instance= {Trypsin} @subgroup {pti} instance= {BPTI} @subgroup {nsp ex} instance= {nonsp extra} @subgroup {tri ex} instance= {triad extra} @subgroup {site extra} @vectorlist {pock sc} color=pink {ca asp e 189}P 22.785 66.016 18.305 {cb asp e 189}23.351 67.437 18.441 {cg asp e 189}22.757 68.227 19.606 {od1 asp e 189}23.089 69.429 19.8 {cg asp e 189}P 22.757 68.227 19.606 {od2 asp e 189}21.821 67.736 20.287 @vectorlist {oxy Hb} color=purple {n arg i 17}P U 11.303 73.454 12.25 {o phe e 41}U 10.121 72.663 12.373 {n gly e 193}P U 14.204 71.562 13.429 {o lys i 15}U 13.777 71.786 14.697 {n ser e 195}P U 12.848 70.113 16.213 {o lys i 15}U 13.321 71.307 15.637 @subgroup {site ex} @labellist {site lbl} color=greentint {Spec. pocket}P 20.244 71.812 21.618 {Oxy hole}P 12.46 72.591 15.391 @group {Ser214Lys} dominant off @balllist {nz} color= blue radius= 0.2 { nz lys e 214 } L 13.295, 74.814, 27.429 @vectorlist {Lys} color= sea { ca ser e 214 } P 13.406, 71.329, 22.399 { cb lys e 214 } L 13.116, 71.434, 23.881 { cg lys e 214 } L 12.614, 72.856, 24.226 { cd lys e 214 } L 12.582, 73.192, 25.726 { ce lys e 214 } L 12.826, 74.682, 26.038 { nz lys e 214 } L 13.295, 74.814, 27.429 @vectorlist {closeby} color= cyan { ca leu e 99 } P 11.188, 77.677, 27.235 { cb leu e 99 } L 12.346, 77.203, 26.331 { cg leu e 99 } L 12.930, 78.358, 25.475 { cd1 leu e 99 } L 14.168, 77.950, 24.660 { cg leu e 99 } P 12.930, 78.358, 25.475 { cd2 leu e 99 } L 11.885, 79.144, 24.647 { ca met e 180 } P 14.504, 70.142, 31.302 { cb met e 180 } L 15.300, 71.423, 30.943 { cg met e 180 } L 14.344, 72.560, 30.508 { sd met e 180 } L 15.082, 74.169, 30.325 { ce met e 180 } L 13.609, 75.178, 30.234 { ca trp e 215 } P 16.447, 73.649, 22.181 { cb trp e 215 } L 16.017, 74.976, 22.888 { cg trp e 215 } L 16.157, 74.908, 24.423 { cd1 trp e 215 } L 15.284, 74.393, 25.307 { ne1 trp e 215 } L 15.768, 74.552, 26.619 { ce2 trp e 215 } L 16.893, 75.159, 26.568 { ce2 trp e 215 } P 16.893, 75.159, 26.568 { ne1 trp e 215 } L 15.768, 74.552, 26.619 { cg trp e 215 } P 16.157, 74.908, 24.423 { cd2 trp e 215 } L 17.225, 75.393, 25.207 { ce2 trp e 215 } L 16.893, 75.159, 26.568 { cz2 trp e 215 } L 17.716, 75.539, 27.625 { ch2 trp e 215 } L 18.902, 76.183, 27.276 { cd2 trp e 215 } P 17.225, 75.393, 25.207 { ce3 trp e 215 } L 18.412, 76.024, 24.859 { cz3 trp e 215 } L 19.237, 76.415, 25.939 { ch2 trp e 215 } L 18.902, 76.183, 27.276 @group { ser214mut} off @subgroup {ser214glu} dominant off @balllist {O} color= red radius= 0.2 { oe1 glu e 214 } L 10.686, 73.475, 22.354 { oe2 glu e 214 } L 12.706, 74.145, 22.848 @vectorlist {ser214glu} { ca ser e 214 } P 13.406, 71.329, 22.399 { cb glu e 214 } L 13.116, 71.443, 23.865 { cg glu e 214 } L 11.853, 72.295, 24.132 { cd glu e 214 } L 11.739, 73.364, 23.050 { oe1 glu e 214 } L 10.686, 73.475, 22.354 { cd glu e 214 } P 11.739, 73.364, 23.050 { oe2 glu e 214 } L 12.706, 74.145, 22.848 @subgroup {ser214asp} dominant @balllist {O} color= red radius= 0.2 { od1 asp e 214 } L 11.399, 72.889, 23.087 { od2 asp e 214 } L 11.192, 72.221, 25.140 @vectorlist {ser214asp} { ca ser e 214 } P 13.406, 71.329, 22.399 { cb asp e 214 } L 13.117, 71.423, 23.891 { cg asp e 214 } L 11.875, 72.291, 24.080 { od1 asp e 214 } L 11.399, 72.889, 23.087 { cg asp e 214 } P 11.875, 72.291, 24.080 { od2 asp e 214 } L 11.192, 72.221, 25.140 @subgroup {triad frag} dominant nobutton @vectorlist {cat triad} color=hotpink {ca his e 57}P 7.15 76.215 20.22 {cb his e 57}8.621 76.713 20.439 {cg his e 57}9.666 75.626 20.166 {nd1 his e 57}10.064 74.734 21.177 {ce1 his e 57}10.922 73.781 20.615 {ne2 his e 57}11.051 74.132 19.27 {cg his e 57}P 9.666 75.626 20.166 {cd2 his e 57}10.269 75.276 19.021 {ne2 his e 57}11.051 74.132 19.27 {ca asp e 102}P 7.817 73.29 26.31 {cb asp e 102}9.217 73.49 25.717 {ca ser e 195}P 11.673 69.958 17.575 {cb ser e 195}11.303 71.422 17.492 {og ser e 195}12.34 72.168 18.119 @vectorlist {triad Hb} color= purple {og ser e 195}P U 11.995 72.694 18.427 {ne2 his e 57}U 11.396 73.606 18.962 @kinemage 3 @caption (B&T Fig. 15.9, 15.12) Trypsin-BPTI complex: closeups of active site features, with dot-surface contacts between enzyme and inhibitor. View1 shows BPTI Lys 15 in the specificity pocket, with interactions including a water. View2 shows the CO of the scissile bond in the oxyanion hole (Hbonds and blue dots). View3 shows Ser 195 and catalytic triad attacking the scissile bond (red arrow). (from PDB file 2PTC) View 4 focuses on Asp102, group Asp102Asn shows the triad from that mutant superimposed by the 3 Calphas. (from PDB file 1TRM) @onewidth @viewid {Lys i 15} @zoom 1.26 @zslab 100 @center 16.682 71.023 19.182 @matrix 0.005663 0.622983 0.782215 0.617628 -0.617371 0.487226 0.786450 0.480359 -0.388267 @2viewid {oxy anion} @2zoom 1.93 @2zslab 120 @2center 14.400 71.016 15.034 @2matrix 0.042771 0.474634 -0.879144 0.776650 0.537742 0.328101 0.628479 -0.696819 -0.345623 @3viewid {attack} @3zoom 1.8 @3zslab 100 @3center 11.359 73.383 19.196 @3matrix -0.018012 0.714276 -0.699634 0.907572 -0.281918 -0.311186 -0.419511 -0.640573 -0.643176 @4viewid {Asp 102} @4zoom 2.12 @4zslab 300 @4center 9.089 74.303 22.375 @4matrix -0.10071 0.97936 0.17524 -0.36859 -0.20033 0.90775 0.92412 0.02683 0.38116 @group {Trypsin} @subgroup {main ch} dominant @balllist {N} color=blue radius= 0.15 {n gly e 193}14.424 71.447 12.775 {n asp e 194}13.955 69.113 14.157 {n ser e 195}12.612 69.519 16.499 {n ala e 56} 5.762, 72.978, 22.526 {n his e 57} 6.644 75.22 21.18 @balllist {O} color= red radius= 0.15 {o ser e 214}13.935 73.394 21.166 {o ser e 190}20.298 69.247 17.292 @vectorlist {main ch} color= white { ca ala e 55 } P 6.782, 71.047, 21.586 { c ala e 55 } L 5.805, 72.179, 21.484 { o ala e 55 } L 5.199, 72.323, 20.390 { c ala e 55 } P 5.805, 72.179, 21.484 { n ala e 56 } L 5.762, 72.978, 22.526 { ca ala e 56 } L 4.937, 74.181, 22.518 { c ala e 56 } L 5.367, 75.189, 21.454 { o ala e 56 } L 4.532, 75.990, 20.945 {c ala e 56}P 5.367 75.189 21.454 {n his e 57}6.644 75.22 21.18 {ca his e 57}7.15 76.215 20.22 {c his e 57}6.885 75.82 18.776 {o his e 57}6.934 76.707 17.9 {ca asp e 189}P 22.785 66.016 18.305 {c asp e 189}21.501 66.073 17.467 {o asp e 189}21.497 65.769 16.248 {c asp e 189}P 21.501 66.073 17.467 {n ser e 190}20.5 66.677 18.033 {ca ser e 190}19.322 67.032 17.273 {c ser e 190}19.431 68.485 16.81 {o ser e 190}20.298 69.247 17.292 {c ser e 190}P 19.431 68.485 16.81 {n cys e 191}18.733 68.856 15.781 {ca cys e 191}18.968 70.189 15.208 {c cys e 191}17.658 70.744 14.658 {o cys e 191}16.705 69.925 14.682 {c cys e 191}P 17.658 70.744 14.658 {n gln e 192}17.647 71.989 14.081 {ca gln e 192}16.472 72.578 13.43 {c gln e 192}15.707 71.615 12.505 {o gln e 192}16.343 70.818 11.781 {c gln e 192}P 15.707 71.615 12.505 {n gly e 193}14.424 71.447 12.775 {ca gly e 193}13.621 70.387 12.153 {c gly e 193}13.146 69.28 13.1 {o gly e 193}12.235 68.465 12.728 {c gly e 193}P 13.146 69.28 13.1 {n asp e 194}13.955 69.113 14.157 {ca asp e 194}13.835 67.977 15.088 {c asp e 194}12.856 68.229 16.221 {o asp e 194}12.274 67.223 16.714 {c asp e 194}P 12.856 68.229 16.221 {n ser e 195}12.612 69.519 16.499 {ca ser e 195}11.673 69.958 17.575 {c ser e 195}10.358 69.209 17.65 {o ser e 195}9.746 68.98 16.6 {c ser e 195}P 10.358 69.209 17.65 {n gly e 196}9.948 68.836 18.829 {ca gly e 196}8.683 68.13 19.041 {c gly e 196}8.809 66.619 19.031 {o gly e 196}7.913 65.948 19.565 {c gly e 196}P 8.809 66.619 19.031 {n gly e 197}9.838 66.114 18.364 {ca gly e 197}10.093 64.682 18.28 {c ile e 212}P 11.86 67.007 23.11 {n val e 213}12.295 66.807 21.871 {ca val e 213}13.334 67.677 21.318 {c val e 213}12.961 69.153 21.417 {o val e 213}11.867 69.562 20.978 {c val e 213}P 12.961 69.153 21.417 {n ser e 214}13.747 69.924 22.134 {ca ser e 214}13.406 71.329 22.399 {c ser e 214}14.352 72.447 21.893 {o ser e 214}13.935 73.394 21.166 {c ser e 214}P 14.352 72.447 21.893 {n trp e 215}15.514 72.547 22.483 {ca trp e 215}16.447 73.649 22.181 {c trp e 215}17.919 73.258 22.442 {o trp e 215}18.166 72.1 22.864 {c trp e 215}P 17.919 73.258 22.442 {n gly e 216}18.861 74.152 22.16 {ca gly e 216}20.311 74.013 22.404 @vectorlist {turn Hb} color= purple {n gly e 197}P U 10.38 66.361 17.997 {o asp e 194}U 11.732 66.976 17.081 {n asp e 194}P U 14.615 69.308 14.283 {o cys e 191}U 16.045 69.73 14.556 @subgroup {side ch} dominant @balllist {N} color= blue radius= 0.15 {nd1 his e 57}10.064 74.734 21.177 {ne2 his e 57}11.051 74.132 19.27 @balllist {O} color= red radius= 0.15 {od1 asp e 102}8.113 73.873 23.572 @balllist {O} color= red radius= 0.15 {od2 asp e 102}10.295 73.989 23.683 @balllist {O} color= red radius= 0.15 {og ser e 195}12.34 72.168 18.119 {og ser e 214}12.65 72.778 24.159 {og ser e 190}18.211 67.627 19.347 {od1 asp e 189}23.089 69.429 19.8 {od2 asp e 189}21.821 67.736 20.287 @vectorlist {cat tri} color=hotpink {ca his e 57}P 7.15 76.215 20.22 {cb his e 57}8.621 76.713 20.439 {cg his e 57}9.666 75.626 20.166 {nd1 his e 57}10.064 74.734 21.177 {ce1 his e 57}10.922 73.781 20.615 {ne2 his e 57}11.051 74.132 19.27 {cg his e 57}P 9.666 75.626 20.166 {cd2 his e 57}10.269 75.276 19.021 {ne2 his e 57}11.051 74.132 19.27 {ca asp e 102}P 7.817 73.29 26.31 {cb asp e 102}9.217 73.49 25.717 {cg asp e 102}9.179 73.915 24.258 {od1 asp e 102}8.113 73.873 23.572 {cg asp e 102}P 9.179 73.915 24.258 {od2 asp e 102}10.295 73.989 23.683 {ca ser e 195}P 11.673 69.958 17.575 {cb ser e 195}11.303 71.422 17.492 {og ser e 195}12.34 72.168 18.119 @vectorlist {other sc} color=pink {ca asp e 189}P 22.785 66.016 18.305 {cb asp e 189}23.351 67.437 18.441 {cg asp e 189}22.757 68.227 19.606 {od1 asp e 189}23.089 69.429 19.8 {cg asp e 189}P 22.757 68.227 19.606 {od2 asp e 189}21.821 67.736 20.287 {ca ser e 190}P 19.322 67.032 17.273 {cb ser e 190}18.091 66.823 18.18 {og ser e 190}18.211 67.627 19.347 {ca ser e 214}P 13.406 71.329 22.399 {cb ser e 214}13.103 71.462 23.904 {og ser e 214}12.65 72.778 24.159 @vectorlist {triad Hb} color= purple {og ser e 195}P U 11.995 72.694 18.427 {ne2 his e 57}U 11.396 73.606 18.962 {nd1 his e 57}P U 10.126 74.535 21.845 {od2 asp e 102}U 10.233 74.188 23.015 {od2 asp e 102}P U 10.908 73.674 23.807 {og ser e 214}U 12.037 73.093 24.035 @group {BPTI} @subgroup {main ch} dominant @balllist {N atoms} color= blue radius= 0.15 {n cys i 14}15.774 77.283 19.662 {n lys i 15}14.539 74.396 17.8 {n ala i 16}12.834 73.978 15.672 {n arg i 17}11.882 73.842 12.19 @balllist {O atoms} color= red radius= 0.15 {o pro i 13}17.58 75.884 19.762 {o cys i 14}15.688 76.253 17.071 {o lys i 15}13.457 71.901 15.351 {o ala i 16}13.509 74.936 13.282 @vectorlist {main ch} color= yellowtint {ca pro i 13}P 17.972 78.222 20.078 {c pro i 13}17.06 77.021 19.881 {o pro i 13}17.58 75.884 19.762 {c pro i 13}P 17.06 77.021 19.881 {n cys i 14}15.774 77.283 19.662 {ca cys i 14}14.82 76.211 19.312 {c cys i 14}15.003 75.624 17.919 {o cys i 14}15.688 76.253 17.071 {c cys i 14}P 15.003 75.624 17.919 {n lys i 15}14.539 74.396 17.8 {ca lys i 15}14.828 73.428 16.759 {c lys i 15}13.619 73.02 15.929 {o lys i 15}13.457 71.901 15.351 {c lys i 15}P 13.619 73.02 15.929 {n ala i 16}12.834 73.978 15.672 {ca ala i 16}11.831 73.808 14.592 {c ala i 16}12.484 74.216 13.274 {o ala i 16}13.509 74.936 13.282 {c ala i 16}P 12.484 74.216 13.274 {n arg i 17}11.882 73.842 12.19 {ca arg i 17}12.218 74.38 10.891 @vectorlist {sciss. bond} color= sea {c lys i 15}P 13.619 73.02 15.929 {n ala i 16}12.834 73.978 15.672 @subgroup {side ch} dominant @balllist {N atom} color= blue radius= 0.15 {nz lys i 15}19.437 70.451 19.914 @vectorlist {sc} color=yellow {ca lys i 15}P 14.828 73.428 16.759 {cb lys i 15}15.416 72.183 17.428 {cg lys i 15}16.753 72.549 18.115 {cd lys i 15}17.464 71.29 18.617 {ce lys i 15}18.896 71.621 19.154 {nz lys i 15}19.437 70.451 19.914 @group {cntact dots} @dotlist {C} color= green {CG HIS 57 SG} P 11.187 75.926 20.955 {CG HIS 57 SG} P 11.085 76.235 20.969 {CG HIS 57 SG} P 10.92 76.515 20.981 {CG HIS 57 SG} P 11.307 75.931 20.656 {CG HIS 57 SG} P 11.212 76.245 20.67 {CG HIS 57 SG} P 11.058 76.534 20.682 {CG HIS 57 SG} P 10.849 76.787 20.693 {CG HIS 57 CB} P 11.365 75.957 20.341 {CG HIS 57 SG} P 11.271 76.272 20.355 {CG HIS 57 SG} P 11.118 76.564 20.368 {CG HIS 57 SG} P 10.913 76.821 20.379 {CG HIS 57 CB} P 11.274 76.276 20.034 {CD2 HIS 57 CB} P 11.62 75.55 20.083 {CD2 HIS 57 CB} P 11.51 75.853 20.096 {CD2 HIS 57 SG} P 11.333 76.122 20.108 {CD2 HIS 57 CB} P 11.79 75.576 19.81 {CD2 HIS 57 CB} P 11.688 75.885 19.824 {CD2 HIS 57 CB} P 11.523 76.165 19.836 {CD2 HIS 57 CB} P 11.303 76.405 19.847 {CD2 HIS 57 CB} P 11.91 75.581 19.511 {CD2 HIS 57 CB} P 11.815 75.895 19.525 {CD2 HIS 57 CB} P 11.661 76.184 19.537 {CD2 HIS 57 CB} P 11.452 76.437 19.548 {CD2 HIS 57 CB} P 11.199 76.645 19.557 {CD2 HIS 57 CB} P 11.968 75.607 19.196 {CD2 HIS 57 CB} P 11.874 75.922 19.21 {CD2 HIS 57 CB} P 11.721 76.214 19.223 {CD2 HIS 57 CB} P 11.516 76.471 19.234 {CD2 HIS 57 CB} P 11.265 76.685 19.243 {CD2 HIS 57 CB} P 12.002 75.283 18.861 {CD2 HIS 57 CB} P 11.97 75.611 18.875 {CD2 HIS 57 CB} P 11.877 75.926 18.889 {CD2 HIS 57 CB} P 11.727 76.219 18.901 {CD2 HIS 57 CB} P 11.523 76.477 18.913 {CD2 HIS 57 CB} P 11.274 76.693 18.922 {CD2 HIS 57 CB} P 11.943 75.307 18.546 {CD2 HIS 57 CB} P 11.908 75.633 18.56 {CD2 HIS 57 CB} P 11.811 75.946 18.574 {CD2 HIS 57 CB} P 11.655 76.234 18.586 {CD2 HIS 57 CB} P 11.445 76.486 18.597 {CD2 HIS 57 O} P 11.618 75.652 17.988 {CD2 HIS 57 O} P 11.505 75.953 18.001 {CD2 HIS 57 O} P 11.326 76.221 18.013 {CD2 HIS 57 O} P 11.394 75.662 17.751 {CD2 HIS 57 O} P 11.255 75.965 17.764 {CD2 HIS 57 O} P 11.037 76.217 17.775 {CD2 HIS 57 O} P 11.119 75.681 17.558 {CD2 HIS 57 O} P 10.939 75.965 17.57 {CE1 HIS 57 SG} P 11.852 75.15 21.151 {CE1 HIS 57 SG} P 11.918 75.19 20.837 {CE1 HIS 57 SG} P 11.632 75.353 20.844 {CE1 HIS 57 CB} P 12.176 74.982 20.507 {CE1 HIS 57 CB} P 11.927 75.198 20.516 {CE1 HIS 57 CB} P 12.308 74.739 20.18 {CE1 HIS 57 CB} P 12.098 74.991 20.191 {CE1 HIS 57 CB} P 11.843 75.198 20.2 {C SER 190 NZ} P 19.421 69.042 18.458 {C SER 190 NZ} P 19.18 69.301 18.326 {C SER 190 NZ} P 18.934 69.49 18.141 {C SER 190 CE} P 19.033 69.768 17.916 {C SER 190 CD} P 18.737 69.641 17.91 {C SER 190 CD} P 18.478 69.448 17.902 {C SER 190 CD} P 18.94 69.928 17.649 {C SER 190 CD} P 18.643 69.794 17.643 {C SER 190 CD} P 18.381 69.601 17.635 {C SER 190 CD} P 18.165 69.357 17.624 {C SER 190 CD} P 18.791 70.009 17.353 {C SER 190 CD} P 18.501 69.854 17.346 {C SER 190 CD} P 18.248 69.647 17.337 {CA CYS 191 CD} P 18.645 70.657 16.852 {CA CYS 191 CD} P 18.418 70.423 16.842 {CA CYS 191 CD} P 18.717 71.005 16.724 {CA CYS 191 CD} P 18.416 70.855 16.718 {CA CYS 191 CD} P 18.189 70.606 16.707 {CA CYS 191 CD} P 18.068 70.293 16.693 {CA CYS 191 CD} P 18.192 71.011 16.531 {CA CYS 191 CD} P 17.976 70.757 16.52 {C CYS 191 CD} P 17.658 70.668 16.396 {C CYS 191 CD} P 17.818 70.946 16.379 {C CYS 191 CD} P 17.498 70.946 16.379 {C CYS 191 CD} P 17.648 71.301 16.306 {C CYS 191 CD} P 17.335 71.212 16.302 {C CYS 191 CG} P 17.407 71.56 16.174 {C CYS 191 CG} P 17.106 71.41 16.168 {C CYS 191 CB} P 16.879 71.161 16.157 {C CYS 191 CG} P 17.161 71.749 15.989 {C CYS 191 CB} P 16.882 71.566 15.981 {C CYS 191 CB} P 16.666 71.312 15.97 {C CYS 191 CB} P 16.53 71.008 15.957 {C CYS 191 CB} P 16.705 71.707 15.75 {C CYS 191 CB} P 16.498 71.461 15.739 {C CYS 191 CB} P 16.353 71.173 15.726 {C CYS 191 CB} P 16.392 71.616 15.472 {CA GLN 192 CA} P 16.149 73.046 15.074 {CA GLN 192 CA} P 15.922 72.812 15.064 {CA GLN 192 CA} P 15.844 72.497 15.051 {CA GLN 192 CA} P 15.92 73.244 14.94 {CA GLN 192 CA} P 15.693 72.995 14.929 {CA GLN 192 CA} P 15.572 72.682 14.915 {CA GLN 192 CA} P 15.696 73.4 14.753 {CA GLN 192 CA} P 15.48 73.146 14.742 {CA GLN 192 C} P 15.344 72.842 14.729 {CA GLN 192 C} P 15.3 72.511 14.714 {CA GLN 192 O} P 15.35 72.182 14.7 {CA GLN 192 C} P 15.312 73.295 14.511 {CA GLN 192 C} P 15.167 73.007 14.498 {CA GLN 192 O} P 15.093 72.693 14.485 {CA GLN 192 O} P 15.093 72.371 14.471 {CA GLN 192 O} P 15.167 72.058 14.457 {CA GLN 192 C} P 15.045 73.168 14.232 {CA GLN 192 C} P 14.946 72.858 14.219 {CA GLN 192 O} P 14.914 72.534 14.204 {CA GLN 192 O} P 14.951 72.211 14.19 {CA GLN 192 O} P 15.053 71.902 14.177 {CA GLY 193 CB} P 13.284 72.046 11.749 {CA GLY 193 CB} P 12.971 71.948 11.745 {CA GLY 193 CB} P 13.458 71.968 11.446 {CA GLY 193 CB} P 13.14 71.901 11.443 {CA GLY 193 CB} P 12.842 71.768 11.437 {CA GLY 193 CB} P 12.579 71.577 11.429 {CA GLY 193 CB} P 13.852 71.801 11.165 {CA GLY 193 CB} P 13.53 71.817 11.166 {CA GLY 193 CB} P 13.213 71.759 11.163 {CA GLY 193 CB} P 12.918 71.629 11.158 {CA GLY 193 CB} P 12.661 71.435 11.149 {CA GLY 193 CB} P 13.788 71.602 10.919 {CA GLY 193 CB} P 13.454 71.602 10.919 {CA GLY 193 CB} P 13.134 71.508 10.915 {CA GLY 193 CB} P 12.853 71.328 10.907 {CA GLY 193 CB} P 13.36 71.329 10.713 {CA GLY 193 CB} P 13.06 71.175 10.707 {C GLY 193 O} P 12.969 70.382 14.435 {C GLY 193 O} P 13.387 70.6 14.207 {C GLY 193 O} P 13.065 70.619 14.208 {C GLY 193 O} P 13.617 70.729 13.94 {C GLY 193 O} P 13.298 70.795 13.942 {C GLY 193 O} P 12.973 70.793 13.942 {CB SER 195 O} P 12.977 71.453 17.017 {CB SER 195 O} P 12.861 71.456 16.717 {CB SER 195 O} P 12.827 71.779 16.731 {CB SER 195 C} P 12.726 72.089 16.745 {CB SER 195 C} P 12.345 72.612 16.768 {CB SER 195 N} P 12.082 72.803 16.776 {CB SER 195 N} P 11.784 72.936 16.782 {CB SER 195 N} P 11.466 73.003 16.785 {CB SER 195 O} P 12.827 71.132 16.703 {CB SER 195 O} P 12.692 71.478 16.445 {CB SER 195 O} P 12.652 71.798 16.459 {CB SER 195 C} P 12.539 72.099 16.472 {CB SER 195 C} P 12.36 72.367 16.484 {CB SER 195 C} P 12.124 72.587 16.493 {CB SER 195 N} P 11.844 72.746 16.5 {CB SER 195 N} P 11.534 72.836 16.504 {CB SER 195 CA} P 11.212 72.852 16.505 {CB SER 195 O} P 12.656 71.158 16.431 {CB SER 195 O} P 12.475 71.478 16.207 {CB SER 195 O} P 12.428 71.808 16.222 {CB SER 195 O} P 12.289 72.111 16.235 {CB SER 195 C} P 12.071 72.363 16.246 {CB SER 195 N} P 11.79 72.543 16.254 {CB SER 195 CA} P 11.47 72.637 16.258 {CB SER 195 CA} P 11.136 72.637 16.258 {CB SER 195 O} P 12.428 71.148 16.193 {CB SER 195 O} P 12.219 71.497 16.015 {CB SER 195 O} P 12.153 71.827 16.029 {CB SER 195 O} P 11.973 72.111 16.041 {CB SER 195 CA} P 11.702 72.31 16.05 {CB SER 195 CA} P 11.377 72.399 16.054 {CB SER 195 CA} P 11.042 72.364 16.052 {CB SER 195 O} P 12.161 71.166 16. {CB SER 195 O} P 11.932 71.493 15.871 {CB SER 195 O} P 11.847 71.807 15.885 {CB SER 195 CA} P 11.617 72.037 15.895 {CB SER 195 CA} P 11.303 72.121 15.898 {CA TRP 215 O} P 17.504 74.594 21.173 {CA TRP 215 O} P 17.268 74.814 21.182 {CA TRP 215 O} P 16.988 74.973 21.189 {CA TRP 215 O} P 16.678 75.063 21.193 {CA TRP 215 O} P 17.215 74.59 20.935 {CA TRP 215 O} P 16.934 74.77 20.943 {CA TRP 215 O} P 16.614 74.864 20.947 {CA TRP 215 O} P 17.117 74.338 20.73 {CA TRP 215 O} P 16.846 74.537 20.739 {CA TRP 215 O} P 16.521 74.626 20.743 {C TRP 215 CE} P 18.478 72.034 21.339 {C TRP 215 CE} P 18.086 72.155 21.107 {C TRP 215 CE} P 18.406 72.249 21.111 {C TRP 215 CE} P 18.687 72.429 21.119 {C TRP 215 CE} P 18.905 72.681 21.13 {C TRP 215 CE} P 18.014 72.412 20.924 {C TRP 215 CE} P 18.337 72.508 20.928 {C TRP 215 CE} P 18.603 72.714 20.937 {C TRP 215 CE} P 18.777 73.002 20.95 {C TRP 215 CE} P 17.919 72.701 20.794 {C TRP 215 CE} P 18.233 72.785 20.797 {C TRP 215 CE} P 18.463 73.015 20.807 {CB TRP 215 SG} P 14.62 75.917 22.452 {CB TRP 215 SG} P 14.975 76.166 22.164 {CB TRP 215 SG} P 14.757 75.924 22.153 {CB TRP 215 SG} P 14.594 75.643 22.141 {CB TRP 215 C} P 16.838 76.141 21.889 {CB TRP 215 C} P 16.558 76.3 21.896 {CB TRP 215 SG} P 14.851 75.775 21.873 {CB TRP 215 C} P 17.003 75.665 21.631 {CB TRP 215 C} P 16.785 75.917 21.642 {CB TRP 215 C} P 16.504 76.097 21.65 {CB TRP 215 C} P 16.184 76.191 21.654 {CB TRP 215 O} P 16.867 75.381 21.425 {CB TRP 215 O} P 16.687 75.665 21.437 {CB TRP 215 C} P 16.416 75.864 21.446 {CB TRP 215 C} P 16.091 75.953 21.45 {CB TRP 215 CA} P 15.456 75.764 21.442 {CB TRP 215 CA} P 15.233 75.513 21.431 {CB TRP 215 O} P 16.561 75.361 21.281 {CB TRP 215 C} P 16.331 75.591 21.291 {CB TRP 215 C} P 16.017 75.675 21.294 {CB TRP 215 CA} P 15.703 75.591 21.291 {CB TRP 215 CA} P 15.473 75.361 21.281 {CA GLY 226 NZ} P 20.318 70.136 21.813 {CA GLY 226 NZ} P 20.095 69.885 21.802 {CA GLY 226 NZ} P 20.335 69.733 21.652 @dotlist {N} color= sky {ND1 HIS 57 SG} P 11.283 75.653 21.378 {ND1 HIS 57 SG} P 11.277 75.675 21.057 {NE2 HIS 57 CB} P 11.766 75.223 20.088 {NE2 HIS 57 CB} P 12.366 74.756 19.774 {NE2 HIS 57 CB} P 12.19 75.032 19.786 {NE2 HIS 57 CB} P 11.956 75.262 19.796 {NE2 HIS 57 CB} P 12.441 74.767 19.459 {NE2 HIS 57 CB} P 12.27 75.051 19.471 {NE2 HIS 57 CB} P 12.043 75.291 19.482 {NE2 HIS 57 CB} P 12.437 74.791 19.138 {NE2 HIS 57 CB} P 12.264 75.073 19.15 {NE2 HIS 57 CB} P 12.034 75.312 19.16 {NE2 HIS 57 CB} P 12.371 74.788 18.822 {NE2 HIS 57 CB} P 12.196 75.065 18.834 {N GLY 193 O} P 14.424 71.38 14.314 {N GLY 193 O} P 14.744 71.381 14.28 {N GLY 193 O} P 14.584 71.658 14.292 {N GLY 193 O} P 14.264 71.658 14.292 {N GLY 193 O} P 14.104 71.381 14.28 {N GLY 193 O} P 14.264 71.104 14.268 {N GLY 193 O} P 14.584 71.104 14.268 {N GLY 193 O} P 14.728 71.933 14.204 {N GLY 193 O} P 14.414 72.011 14.208 {N GLY 193 O} P 14.102 71.922 14.204 {N GLY 193 O} P 13.876 71.689 14.194 {N GLY 193 O} P 13.798 71.375 14.18 {N GLY 193 O} P 13.887 71.064 14.166 {N GLY 193 O} P 14.12 70.839 14.157 {N GLY 193 O} P 14.508 72.293 14.059 {N GLY 193 O} P 14.176 72.262 14.058 {N GLY 193 O} P 13.879 72.114 14.051 {N GLY 193 O} P 13.654 71.869 14.04 {N GLY 193 O} P 13.534 71.559 14.027 {N GLY 193 O} P 13.534 71.226 14.012 {N GLY 193 O} P 13.654 70.917 13.999 {N GLY 193 O} P 14.251 72.532 13.854 {N GLY 193 O} P 13.939 72.438 13.85 {N GLY 193 O} P 13.667 72.259 13.842 {N GLY 193 O} P 13.456 72.011 13.831 {N GLY 193 O} P 13.323 71.714 13.818 {N GLY 193 O} P 13.28 71.392 13.804 {N GLY 193 O} P 13.329 71.07 13.79 {N GLY 193 C} P 13.856 72.619 13.597 {N GLY 193 C} P 13.574 72.44 13.589 {N GLY 193 C} P 13.345 72.197 13.578 {N GLY 193 C} P 14.088 72.85 13.313 {N GLY 193 C} P 13.779 72.74 13.308 {N GLY 193 C} P 13.503 72.564 13.3 {N GLY 193 C} P 13.272 72.33 13.29 {N GLY 193 C} P 14.176 72.95 13.002 {N GLY 193 C} P 13.857 72.861 12.998 {N GLY 193 C} P 13.565 72.706 12.991 {N GLY 193 C} P 13.312 72.492 12.982 {N GLY 193 C} P 13.112 72.229 12.97 {N GLY 193 C} P 14.166 72.962 12.68 {N GLY 193 C} P 13.847 72.872 12.676 {N GLY 193 C} P 13.556 72.715 12.669 {N GLY 193 N} P 13.305 72.499 12.66 {N GLY 193 N} P 13.106 72.234 12.648 {N GLY 193 C} P 13.789 72.786 12.357 {N GLY 193 N} P 13.511 72.612 12.35 {N GLY 193 N} P 13.279 72.38 12.339 {N GLY 193 CB} P 13.675 72.356 11.783 {N GLY 193 CB} P 13.461 72.11 11.773 {N GLY 193 CB} P 13.87 72.217 11.562 {N ASP 194 O} P 14.108 70.201 15.236 {N ASP 194 O} P 13.782 70.198 15.236 {N ASP 194 O} P 13.47 70.104 15.232 {N ASP 194 O} P 14.367 70.347 14.982 {N ASP 194 O} P 14.039 70.409 14.984 {N ASP 194 O} P 13.705 70.388 14.983 {N ASP 194 O} P 13.387 70.285 14.979 {N ASP 194 O} P 14.271 70.521 14.695 {N ASP 194 O} P 13.945 70.555 14.696 {N ASP 194 O} P 13.619 70.516 14.695 {N ASP 194 O} P 13.31 70.406 14.69 {N ASP 194 O} P 14.365 70.58 14.382 {N ASP 194 O} P 14.038 70.634 14.385 {N ASP 194 O} P 13.707 70.616 14.384 {N ASP 194 O} P 13.388 70.527 14.38 {N ASP 194 O} P 14.027 70.648 14.063 {N ASP 194 O} P 13.697 70.628 14.062 {N SER 195 O} P 13.329 70.864 16.719 {N SER 195 O} P 13.022 70.986 16.724 {N SER 195 O} P 13.825 70.46 16.379 {N SER 195 O} P 13.595 70.699 16.389 {N SER 195 O} P 13.32 70.883 16.397 {N SER 195 O} P 13.012 71.003 16.403 {N SER 195 O} P 12.684 71.054 16.405 {N SER 195 O} P 13.757 70.452 16.063 {N SER 195 O} P 13.525 70.684 16.074 {N SER 195 O} P 13.247 70.858 16.081 {N SER 195 O} P 12.938 70.966 16.086 {N SER 195 O} P 12.612 71.003 16.087 {N SER 195 O} P 12.286 70.966 16.086 {N SER 195 O} P 13.776 70.204 15.758 {N SER 195 O} P 13.577 70.472 15.77 {N SER 195 O} P 13.318 70.683 15.779 {N SER 195 O} P 13.014 70.823 15.785 {N SER 195 O} P 12.685 70.883 15.788 {N SER 195 O} P 12.352 70.859 15.787 {N SER 195 O} P 13.575 70.182 15.497 {N SER 195 O} P 13.361 70.428 15.507 {N SER 195 O} P 13.087 70.604 15.515 {N SER 195 O} P 12.775 70.696 15.519 {N SER 195 O} P 12.449 70.696 15.519 {N SER 195 O} P 13.274 70.19 15.281 {N SER 195 O} P 13.006 70.388 15.29 {N SER 195 O} P 12.685 70.475 15.294 {N GLY 216 O} P 18.284 75.387 21.443 {N GLY 216 O} P 18.003 75.205 21.435 {N GLY 216 O} P 18.698 75.329 21.18 {N GLY 216 O} P 18.386 75.237 21.176 {N GLY 216 O} P 18.112 75.061 21.168 {N GLY 216 O} P 17.898 74.815 21.158 {N GLY 216 O} P 18.603 75.073 20.953 {N GLY 216 O} P 18.307 74.922 20.947 {N GLY 216 O} P 18.086 74.673 20.936 {N GLY 216 O} P 18.548 74.755 20.778 {N GLY 216 O} P 18.319 74.526 20.768 @dotlist {O} color= red {O SER 190 NZ} P 20.298 69.186 18.691 {O SER 190 NZ} P 20.466 69.478 18.663 {O SER 190 NZ} P 20.13 69.478 18.663 {O SER 190 NZ} P 19.963 69.188 18.65 {O SER 190 NZ} P 20.614 69.761 18.555 {O SER 190 NZ} P 20.287 69.843 18.559 {O SER 190 NZ} P 19.963 69.75 18.555 {O SER 190 NZ} P 19.729 69.508 18.544 {O SER 190 NZ} P 19.647 69.182 18.53 {O SER 190 NZ} P 20.384 70.125 18.379 {O SER 190 NZ} P 20.044 70.093 18.378 {O SER 190 NZ} P 19.739 69.941 18.371 {O SER 190 NZ} P 19.509 69.69 18.36 {O SER 190 NZ} P 19.385 69.372 18.346 {O SER 190 NZ} P 20.124 70.35 18.136 {O SER 190 NZ} P 19.81 70.255 18.132 {O SER 190 NZ} P 19.536 70.075 18.124 {O SER 190 NZ} P 19.323 69.826 18.113 {O SER 190 CE} P 20.053 70.51 17.844 {O SER 190 CE} P 19.741 70.409 17.84 {O SER 190 CE} P 19.464 70.233 17.832 {O SER 190 CE} P 19.239 69.994 17.822 {O SER 190 CE} P 19.795 70.534 17.517 {O SER 190 CE} P 19.5 70.376 17.51 {OG SER 190 NZ} P 18.68 68.644 20.187 {OG SER 190 NZ} P 19.165 68.501 19.882 {OG SER 190 NZ} P 18.912 68.71 19.891 {OG SER 190 NZ} P 18.616 68.849 19.897 {OG SER 190 NZ} P 18.293 68.911 19.9 {OG SER 190 NZ} P 19.244 68.548 19.556 {OG SER 190 NZ} P 18.992 68.768 19.566 {OG SER 190 NZ} P 18.694 68.922 19.572 {OG SER 190 NZ} P 18.368 68.999 19.576 {OG SER 190 NZ} P 19. 68.777 19.228 {OG SER 190 NZ} P 18.704 68.933 19.235 {OG SER 190 NZ} P 18.379 69.013 19.239 {OG SER 195 CB} P 13.649 72.146 18.615 {OG SER 195 N} P 13.294 73.042 18.654 {OG SER 195 CB} P 13.73 72.171 18.288 {OG SER 195 CB} P 13.687 72.503 18.303 {OG SER 195 N} P 13.566 72.815 18.316 {OG SER 195 N} P 13.373 73.089 18.328 {OG SER 195 N} P 13.121 73.309 18.338 {OG SER 195 N} P 12.823 73.463 18.344 {OG SER 195 CB} P 13.576 71.525 18.26 {OG SER 195 CB} P 13.692 71.839 18.274 {OG SER 195 CB} P 13.73 72.175 17.95 {OG SER 195 CB} P 13.689 72.508 17.965 {OG SER 195 N} P 13.571 72.821 17.979 {OG SER 195 N} P 13.38 73.096 17.991 {OG SER 195 N} P 13.129 73.318 18. {OG SER 195 N} P 12.833 73.474 18.007 {OG SER 195 CB} P 13.571 71.53 17.922 {OG SER 195 CB} P 13.689 71.843 17.936 {OG SER 195 CB} P 13.649 72.2 17.623 {OG SER 195 CA} P 13.605 72.525 17.638 {OG SER 195 CA} P 13.482 72.829 17.651 {OG SER 195 N} P 13.287 73.092 17.662 {OG SER 195 N} P 13.033 73.299 17.671 {OG SER 195 C} P 12.735 73.437 17.677 {OG SER 195 CB} P 13.492 71.569 17.596 {OG SER 195 CB} P 13.61 71.875 17.609 {OG SER 195 C} P 13.492 72.203 17.324 {OG SER 195 C} P 13.446 72.527 17.339 {OG SER 195 C} P 13.309 72.825 17.352 {OG SER 195 C} P 13.095 73.073 17.362 {OG SER 195 C} P 12.819 73.25 17.37 {OG SER 195 N} P 12.504 73.342 17.374 {OG SER 195 N} P 12.176 73.342 17.374 {OG SER 195 C} P 13.309 71.58 17.297 {OG SER 195 C} P 13.446 71.878 17.31 {OG SER 195 C} P 13.268 72.225 17.073 {OG SER 195 C} P 13.202 72.559 17.087 {OG SER 195 C} P 13.019 72.847 17.1 {OG SER 195 C} P 12.744 73.049 17.109 {OG SER 195 N} P 12.415 73.138 17.112 {OG SER 195 N} P 12.075 73.103 17.111 {OG SER 195 O} P 13.033 71.597 17.045 {OG SER 195 O} P 13.21 71.889 17.058 {OG SER 195 C} P 12.991 72.222 16.881 {OG SER 195 C} P 12.903 72.547 16.895 {OG SER 195 C} P 12.665 72.785 16.905 {OG SER 195 N} P 12.34 72.872 16.909 {OG SER 195 O} P 12.903 71.897 16.866 {OG SER 195 C} P 12.675 72.238 16.761 {OG SER 195 C} P 12.498 72.523 16.774 {O SER 214 CA} P 14.628 74.525 20.718 {O SER 214 CA} P 14.33 74.663 20.724 {O SER 214 CA} P 14.007 74.721 20.727 {O SER 214 CB} P 13.679 74.698 20.726 {O SER 214 CA} P 14.69 74.299 20.409 {O SER 214 CA} P 14.414 74.476 20.417 {O SER 214 CA} P 14.099 74.568 20.421 {O SER 214 CB} P 13.771 74.568 20.421 {O SER 214 CA} P 14.339 74.275 20.156 {O SER 214 CA} P 14.01 74.364 20.159 {O GLY 216 CB} P 19.696 77.256 21.521 {O GLY 216 CB} P 19.447 77.032 21.511 {O GLY 216 CB} P 19.258 76.755 21.499 {O GLY 216 CB} P 19.705 77.277 21.184 {O GLY 216 CA} P 19.454 77.055 21.175 {O GLY 216 CA} P 19.263 76.78 21.163 {O GLY 216 CA} P 19.652 77.15 20.851 {O GLY 216 CA} P 19.429 76.909 20.84 {O GLY 216 CA} P 19.273 76.62 20.828 {O GLY 216 O} P 19.194 76.302 20.814 {O GLY 216 O} P 19.197 75.974 20.799 {O GLY 216 CA} P 19.739 77.032 20.546 {O GLY 216 CA} P 19.525 76.784 20.536 {O GLY 216 O} P 19.342 76.162 20.508 {O GLY 216 O} P 19.388 75.837 20.494 @dotlist {water} color= greentint {o hoh 414 nz} P 20.504 71.205 21.446 {o hoh 414 nz} P 20.573 70.961 21.435 {o hoh 414 nz} P 20.686 70.734 21.425 {o hoh 414 nz} P 20.4 71.459 21.223 {o hoh 414 nz} P 20.423 71.207 21.212 {o hoh 414 nz} P 20.49 70.963 21.201 {o hoh 414 nz} P 20.599 70.734 21.191 {o hoh 414 nz} P 20.745 70.527 21.182 {o hoh 414 nz} P 20.926 70.349 21.174 {o hoh 414 nz} P 20.407 71.854 20.995 {o hoh 414 nz} P 20.365 71.604 20.984 {o hoh 414 nz} P 20.365 71.351 20.973 {o hoh 414 nz} P 20.407 71.101 20.962 {o hoh 414 nz} P 20.492 70.862 20.952 {o hoh 414 nz} P 20.615 70.641 20.942 {o hoh 414 nz} P 20.775 70.444 20.934 {o hoh 414 nz} P 20.965 70.277 20.926 {o hoh 414 nz} P 21.181 70.144 20.921 {o hoh 414 ce} P 20.489 72.096 20.758 {o hoh 414 nz} P 20.405 71.857 20.747 {o hoh 414 nz} P 20.364 71.607 20.736 {o hoh 414 nz} P 20.365 71.354 20.725 {o hoh 414 nz} P 20.409 71.104 20.714 {o hoh 414 nz} P 20.495 70.866 20.704 {o hoh 414 nz} P 20.62 70.645 20.694 {o hoh 414 nz} P 20.78 70.449 20.686 {o hoh 414 nz} P 20.972 70.283 20.679 {o hoh 414 nz} P 21.188 70.151 20.673 {o hoh 414 ce} P 20.595 72.225 20.519 {o hoh 414 nz} P 20.488 71.996 20.509 {o hoh 414 nz} P 20.422 71.751 20.498 {o hoh 414 nz} P 20.4 71.499 20.487 {o hoh 414 nz} P 20.422 71.247 20.476 {o hoh 414 nz} P 20.488 71.002 20.465 {o hoh 414 nz} P 20.595 70.773 20.455 {o hoh 414 nz} P 20.74 70.565 20.446 {o hoh 414 nz} P 20.919 70.386 20.439 {o hoh 414 nz} P 21.127 70.241 20.432 {o hoh 414 nz} P 21.357 70.134 20.428 {o hoh 414 ce} P 20.682 72.225 20.284 {o hoh 414 ce} P 20.57 71.998 20.274 {o hoh 414 nz} P 20.502 71.754 20.264 {o hoh 414 nz} P 20.48 71.501 20.253 {o hoh 414 nz} P 20.505 71.249 20.242 {o hoh 414 nz} P 20.576 71.006 20.231 {o hoh 414 nz} P 20.69 70.78 20.221 {o hoh 414 nz} P 20.844 70.579 20.212 {o hoh 414 nz} P 21.033 70.409 20.205 {o hoh 414 nz} P 21.249 70.277 20.199 {o hoh 414 ce} P 20.901 72.336 20.071 {o hoh 414 ce} P 20.756 72.128 20.062 {o hoh 414 ce} P 20.656 71.894 20.052 {o hoh 414 nz} P 20.605 71.646 20.041 {o hoh 414 nz} P 20.605 71.392 20.03 {o hoh 414 nz} P 20.656 71.143 20.019 {o hoh 414 nz} P 20.756 70.91 20.009 {o hoh 414 nz} P 20.901 70.702 20. {o hoh 414 nz} P 21.085 70.527 19.992 {o hoh 414 nz} P 21.301 70.392 19.986 {o hoh 414 ce} P 20.928 72.126 19.866 {o hoh 414 ce} P 20.814 71.897 19.856 {o hoh 414 nz} P 20.757 71.647 19.845 {o hoh 414 nz} P 20.759 71.391 19.834 {o hoh 414 nz} P 20.82 71.143 19.823 {o hoh 414 nz} P 20.936 70.915 19.813 {o hoh 414 nz} P 21.103 70.72 19.805 {o hoh 414 nz} P 21.309 70.568 19.798 {o hoh 414 ce} P 21.009 71.901 19.688 {o hoh 414 nz} P 20.941 71.66 19.678 {o hoh 414 nz} P 20.941 71.409 19.667 {o hoh 414 nz} P 21.009 71.168 19.656 {o hoh 414 nz} P 21.139 70.954 19.647 {o hoh 414 nz} P 21.323 70.783 19.64 {o hoh 414 ce} P 21.18 71.777 19.547 {o hoh 414 ce} P 21.14 71.533 19.537 {o hoh 414 nz} P 21.186 71.289 19.526 {o hoh 414 nz} P 21.312 71.076 19.517 {o hoh 414 od1} P 22.114 70.038 21.16 {o hoh 414 od1} P 22.359 70.105 21.163 {o hoh 414 od1} P 22.588 70.213 21.168 {o hoh 414 od1} P 22.795 70.359 21.175 {o hoh 414 od1} P 22.973 70.539 21.182 {o hoh 414 od1} P 21.917 69.985 20.914 {o hoh 414 od1} P 22.169 70.018 20.915 {o hoh 414 od1} P 22.411 70.092 20.918 {o hoh 414 od1} P 22.638 70.206 20.923 {o hoh 414 od1} P 22.842 70.356 20.93 {o hoh 414 od1} P 23.017 70.539 20.938 {o hoh 414 od1} P 23.159 70.749 20.947 {o hoh 414 od1} P 21.672 70.006 20.667 {o hoh 414 od1} P 21.926 69.997 20.666 {o hoh 414 od1} P 22.177 70.03 20.668 {o hoh 414 od1} P 22.419 70.106 20.671 {o hoh 414 od1} P 22.645 70.221 20.676 {o hoh 414 od1} P 22.848 70.373 20.683 {o hoh 414 od1} P 23.022 70.556 20.691 {o hoh 414 od1} P 23.163 70.767 20.7 {o hoh 414 od1} P 23.266 70.998 20.71 {o hoh 414 od1} P 21.601 70.068 20.425 {o hoh 414 od1} P 21.854 70.046 20.424 {o hoh 414 od1} P 22.106 70.068 20.425 {o hoh 414 od1} P 22.351 70.134 20.428 {o hoh 414 od1} P 22.581 70.241 20.432 {o hoh 414 od1} P 22.789 70.386 20.439 {o hoh 414 od1} P 22.968 70.565 20.446 {o hoh 414 od1} P 23.113 70.773 20.455 {o hoh 414 od1} P 23.22 71.002 20.465 {o hoh 414 od1} P 21.486 70.187 20.195 {o hoh 414 od1} P 21.735 70.142 20.193 {o hoh 414 od1} P 21.989 70.144 20.193 {o hoh 414 od1} P 22.238 70.192 20.195 {o hoh 414 od1} P 22.474 70.284 20.2 {o hoh 414 od1} P 22.688 70.419 20.205 {o hoh 414 od1} P 22.875 70.591 20.213 {o hoh 414 od1} P 23.026 70.794 20.222 {o hoh 414 od1} P 23.138 71.021 20.232 {o hoh 414 od1} P 21.539 70.304 19.982 {o hoh 414 od1} P 21.79 70.266 19.981 {o hoh 414 od1} P 22.044 70.279 19.981 {o hoh 414 od1} P 22.29 70.342 19.984 {o hoh 414 od1} P 22.518 70.454 19.989 {o hoh 414 od1} P 22.719 70.609 19.996 {o hoh 414 od1} P 22.885 70.802 20.004 {o hoh 414 od1} P 23.008 71.024 20.014 {o hoh 414 od1} P 21.798 70.426 19.792 {o hoh 414 od1} P 22.054 70.443 19.793 {o hoh 414 od1} P 22.299 70.518 19.796 {o hoh 414 od1} P 22.52 70.648 19.802 {o hoh 414 od1} P 22.705 70.825 19.809 {o hoh 414 od1} P 22.844 71.04 19.819 {o hoh 414 od1} P 21.791 70.616 19.632 {o hoh 414 od1} P 22.041 70.633 19.633 {o hoh 414 od1} P 22.278 70.717 19.637 {o hoh 414 od1} P 22.483 70.862 19.643 {o hoh 414 od1} P 22.641 71.056 19.652 {o hoh 414 od1} P 21.986 70.84 19.506 {o hoh 414 od1} P 22.218 70.927 19.51 {o hoh 414 od1} P 22.406 71.088 19.517 @group {water 414} dominant @balllist {hoh} color= sea radius= 0.3 {o hoh 414} 21.854 71.483 20.855 @group {oxyan Hb} dominant @vectorlist {h-bonds} color= purple {n ser e 195}P U 12.848 70.113 16.213 {o lys i 15}U 13.321 71.307 15.637 {n gly e 193}P U 14.204 71.562 13.429 {o lys i 15}U 13.777 71.786 14.697 @group {attack!} dominant @vectorlist {arrow} color= red {og ser e 195}P 12.34 72.168 18.119 {avg of 2 pts} U 13.299 72.807 16.476 {construction} U 13.269 72.442 16.817 {avg of 2 pts} P U 13.299 72.807 16.476 {construction} U 12.938 72.911 16.806 {avg of 2 pts} P U 13.299 72.807 16.476 {construction} U 12.913 72.539 16.647 {avg of 2 pts} P U 13.299 72.807 16.476 {construction} U 13.294 72.814 16.976 @group {Asp102Asn} off @subgroup {Asn,Ser} dominant nobutton @balllist {sc N} color= cyan radius= 0.20 { nd2 asn a 102 } 10.069, 73.625, 23.476 @balllist {sc O} color= red radius= 0.20 { od1 asn a 102 } 7.843, 73.768, 23.466 { og ser a 195 } 12.714, 72.093, 17.117 @vectorlist {sc} color= pinktint { ca asn a 102 } P 7.740, 73.397, 26.354 { cb asn a 102 } L 9.027, 73.898, 25.643 { cg asn a 102 } L 8.901, 73.820, 24.114 { od1 asn a 102 } L 7.843, 73.768, 23.466 { cg asn a 102 } P 8.901, 73.820, 24.114 { nd2 asn a 102 } L 10.069, 73.625, 23.476 { ca ser a 195 } P 11.716, 69.933, 17.439 { cb ser a 195 } L 11.555, 71.420, 17.139 { og ser a 195 } L 12.714, 72.093, 17.117 @vectorlist {H-bonds} color= magenta { od1 asn a 102 } P 7.240, 73.539, 23.194 {n ala e 56} L 6.365, 73.207, 22.798 { od1 asn a 102 } P 7.560, 74.111, 22.926 {n his e 57} L 6.927, 74.877, 21.720 @subgroup {His norm} dominant @balllist {sc N} color= cyan radius= 0.20 { nd1bhis a 57 } 10.188, 74.285, 20.762 { ne2bhis a 57 } 11.215, 74.206, 18.896 @vectorlist {sc} color= pinktint { ca bhis a 57 } P 7.184, 76.133, 20.311 { cb bhis a 57 } L 8.654, 76.293, 20.481 { cg bhis a 57 } L 9.698, 75.333, 20.009 { nd1bhis a 57 } L 10.188, 74.285, 20.762 { ce1bhis a 57 } L 11.081, 73.662, 20.121 { ne2bhis a 57 } L 11.215, 74.206, 18.896 { ne2bhis a 57 } P 11.215, 74.206, 18.896 { ce1bhis a 57 } L 11.081, 73.662, 20.121 { cg bhis a 57 } P 9.698, 75.333, 20.009 { cd2bhis a 57 } L 10.347, 75.287, 18.777 { ne2bhis a 57 } L 11.215, 74.206, 18.896 { ce1bhis a 57 } L 11.081, 73.662, 20.121 @vectorlist {H-bonds} color= magenta { ne2bhis a 57 } P 11.549, 73.735, 18.500 { og ser a 195 } L 12.380, 72.564, 17.513 { nd1bhis a 57 } P 10.158, 74.120, 21.442 { nd2 asn a 102 } L 10.099, 73.790, 22.796 @subgroup {His odd} dominant off @balllist {sc N} color= cyan radius= 0.20 { nd1ahis a 57 } 10.636, 75.938, 19.167 { ne2ahis a 57 } 10.990, 78.122, 19.205 @vectorlist {sc} color= bluetint { ca ahis a 57 } P 7.265, 75.953, 20.380 { cb ahis a 57 } L 8.724, 75.676, 20.754 { cg ahis a 57 } L 9.737, 76.519, 20.041 { nd1ahis a 57 } L 10.636, 75.938, 19.167 { ce1ahis a 57 } L 11.361, 76.936, 18.717 { ne2ahis a 57 } L 10.990, 78.122, 19.205 { ne2ahis a 57 } P 10.990, 78.122, 19.205 { ce1ahis a 57 } L 11.361, 76.936, 18.717 { cg ahis a 57 } P 9.737, 76.519, 20.041 { cd2ahis a 57 } L 9.949, 77.862, 20.075 { ne2ahis a 57 } L 10.990, 78.122, 19.205 { ce1ahis a 57 } L 11.361, 76.936, 18.717 @kinemage 4 @caption (B&T Fig. 15.7 vs 15.13) Superposition of chymotrypsin (greentint), trypsin (white), and subtilisin (pinktint), to show how their active sites all match but the rest of the structure is very different for subtilisin. Either animate to cycle among them, or turn them on together or in pairs. View1 is an overview, View2 zooms in on the catalytic triad in the active site, and View3 looks along the twisted beta sheet of subtilisin. (from PDB files 2PTC, 3GCH, and 1SBT) @onewidth @zoom 1.0 @zslab 200 @center 30.050 27.300 21.921 @matrix -.363742 -.267969 -.892124 -.284769 .943866 -.167404 .886903 .193157 -.419633 @2zoom 2.66 @2zslab 160 @2center 19.800 27.650 24.45 @2matrix -.363742 -.267969 -.892124 -.284769 .943866 -.167404 .886903 .193157 -.419633 @3zoom 1.0 @3zslab 200 @3center 30.05 27.3 21.921 @3matrix -.466255 -.82866 -.309724 .46836 .06579 -.881084 .750496 -.555872 .357437 @group dominant {trypsin} animate @vectorlist {act site} color=cyan master= {act site} {his 57 ca}P 19.872 21.097 22.837 {his 57 cb}18.893 22.246 23.264 {his 57 cg}19.494 23.643 23.077 {his 57 nd1}20.265 24.24 24.089 {his 57 ce1}20.785 25.444 23.599 {his 57 ne2}20.293 25.569 22.298 {his 57 cd2}19.496 24.446 22.004 {his 57 cg}19.494 23.643 23.077 {asp 102 ca}P 22.881 22.187 28.825 {asp 102 cb}22.132 23.463 28.424 {asp 102 cg}21.622 23.417 26.993 {asp 102 od1}21.989 22.52 26.176 {asp 102 cg}P 21.622 23.417 26.993 {asp 102 od2}21.095 24.477 26.568 {ser 195 ca}P 23.782 27.872 20.51 {ser 195 cb}22.554 26.992 20.446 {ser 195 og}21.539 27.607 21.233 @vectorlist {Hbonds} color=sky master= {act site} {ser 195 og}P U 21.206 27.062 21.518 {his 57 ne2}U 20.626 26.114 22.013 {his 57 nd1}P U 20.486 24.303 24.75 {asp 102 od2}U 20.874 24.414 25.907 @vectorlist {Calphas} color=white master= {Calphas} {ile 16 ca}P 25.089 37.616 17.364 {val 17 ca}23.15 40.961 17.525 {gly 18 ca}25.183 44.027 17.919 {gly 19 ca}28.53 42.43 17.27 {tyr 20 ca}31.326 42.927 14.726 {thr 21 ca}33.04 40.756 12.106 {cys 22 ca}35.755 38.855 13.941 {gly 23 ca}37.995 38.674 10.954 {ala 24 ca}38.991 35.44 9.291 {asn 25 ca}40.236 32.481 11.359 {thr 26 ca}40.728 34.765 14.387 {val 27 ca}38.52 32.533 16.581 {pro 28 ca}40.383 29.347 15.799 {tyr 29 ca}38.442 27.227 18.306 {gln 30 ca}34.988 28.073 16.878 {val 31 ca}33.251 25.285 15.056 {ser 32 ca}30.133 25.022 12.956 {leu 33 ca}27.738 22.113 13.473 {asn 34 ca}26.267 21.094 10.151 {ser 37 ca}23.344 18.882 9.257 {gly 38 ca}22.867 20.099 5.724 {tyr 39 ca}23.114 23.614 7.076 {his 40 ca}24.579 25.473 10.048 {phe 41 ca}22.351 24.754 12.995 {cys 42 ca}24.724 25.297 15.963 {gly 43 ca}28.126 26.336 17.213 {gly 44 ca}30.785 24.536 19.27 {ser 45 ca}34.288 24.865 20.764 {leu 46 ca}37.267 22.723 19.919 {ile 47 ca}38.679 21.358 23.225 {asn 48 ca}41.309 19.039 21.764 {ser 49 ca}41.994 17.396 18.383 {gln 50 ca}39.052 15.017 18.548 {trp 51 ca}36.676 16.657 20.993 {val 52 ca}34.18 19.432 20.601 {val 53 ca}31.942 20.809 23.381 {ser 54 ca}28.464 22.254 22.56 {ala 55 ca}24.917 22.548 23.911 {ala 56 ca}22.77 19.583 24.741 {his 57 ca}19.872 21.097 22.837 {cys 58 ca}22.006 21.034 19.705 {tyr 59 ca}21.955 17.236 19.794 {lys 60 ca}21.234 15.782 16.296 {ser 61 ca}22.132 12.615 14.415 {gly 62 ca}24.272 12.938 11.326 {ile 63 ca}26.326 15.858 12.531 {gln 64 ca}29.233 17.137 10.529 {val 65 ca}31.662 19.402 12.308 {arg 66 ca}33.324 22.195 10.302 {leu 67 ca}36.683 23.564 11.454 {gly 69 ca}38.597 26.497 10.105 {glu 70 ca}35.431 28.337 8.889 {asp 71 ca}34.922 32.045 8.293 {asn 72 ca}32.417 32.23 5.389 {ile 73 ca}30.274 29.196 6.093 {asn 74 ca}28.728 29.577 2.714 {val 75 ca}31.807 29.207 0.52 {val 76 ca}34.818 27.007 0.46 {glu 77 ca}37.871 29.099 1.352 {gly 78 ca}40.534 26.363 1.477 {asn 79 ca}41.038 26.414 5.254 {glu 80 ca}38.329 23.994 6.294 {gln 81 ca}38.238 20.562 7.762 {phe 82 ca}34.891 18.82 7.49 {ile 83 ca}34.83 15.913 9.925 {ser 84 ca}31.829 13.777 10.991 {ala 85 ca}31.009 12.985 14.59 {ser 86 ca}31.606 9.394 15.842 {lys 87 ca}29.839 10.013 19.156 {ser 88 ca}27.643 12.675 20.754 {ile 89 ca}27.367 12.6 24.488 {val 90 ca}24.638 14.759 26.072 {his 91 ca}25.113 15.347 29.769 {pro 92 ca}23.554 12.547 31.776 {ser 93 ca}21.534 15.042 33.76 {tyr 94 ca}20.387 17.328 30.931 {asn 95 ca}16.812 18.565 31.686 {ser 96 ca}15.016 19.546 28.51 {asn 97 ca}12.402 21.524 30.304 {thr 98 ca}14.627 23.619 32.569 {leu 99 ca}17.667 23.564 30.368 {asn 100 ca}19.767 22.554 33.319 {asn 101 ca}23.106 20.978 32.409 {asp 102 ca}22.881 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25.356 36.221 {ca ala 233}29.727 23.078 37.332 {ca leu 234}30.006 20.789 34.342 {ca val 235}33.783 20.454 33.979 {ca asn 236}33.968 17.492 36.406 {ca trp 237}31.649 15.66 33.94 {ca val 238}33.811 16.625 30.913 {ca gln 239}36.996 15.421 32.691 {ca gln 240}35.315 12.085 33.472 {ca thr 241}33.967 11.691 29.99 {ca leu 242}37.346 12.273 28.351 {ca ala 243}39.192 9.989 30.751 {ca ala 244}36.638 7.135 30.113 {ca asn 245}36.607 7.483 26.265 @group dominant {subtilisin} animate @vectorlist {act site} color=pink master= {act site} {asp 32 ca}P 20.7 24.1 29.5 {asp 32 cb}21.4 23.5 28.4 {asp 32 cg}20.9 23.6 26.9 {asp 32 od1}21. 24.7 26.4 {asp 32 cg}P 20.9 23.6 26.9 {asp 32 od2}20.3 22.8 26.4 {his 64 ca}P 20.3 20.3 23.4 {his 64 cb}19.4 21.6 23.6 {his 64 cg}19.8 23. 23.1 {his 64 nd1}20.1 24. 23.8 {his 64 ce1}20.2 25. 23. {his 64 ne2}20. 24.6 21.8 {his 64 cd2}19.5 23.3 21.9 {his 64 cg}19.8 23. 23.1 {ser 221 ca}P 23.4 28.5 20.7 {ser 221 cb}22.1 27.9 21.3 {ser 221 og}21.4 27. 20.6 @vectorlist {Hbonds} 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{val 147 ca}32.9 34.3 36.4 {val 148 ca}32.9 34.9 32.7 {val 149 ca}29.3 34.8 31.6 {val 150 ca}28.9 33.6 28. {ala 151 ca}25.5 33.3 26.1 {ala 152 ca}23.8 32.9 22.9 {ala 153 ca}22.8 36.4 21.6 {gly 154 ca}19.9 34.9 20. {asn 155 ca}18.3 33.5 16.8 {glu 156 ca}16.2 36.5 15.4 {gly 157 ca}17.5 38.4 12.4 {ser 158 ca}16.7 41.9 11.4 {thr 159 ca}13.4 43.7 12.3 {gly 160 ca}14.4 47. 10.9 {ser 161 ca}17.5 48.2 12.9 {ser 162 ca}16.4 48. 16.5 {ser 163 ca}17.8 45. 18.3 {thr 164 ca}17. 41.3 18.5 {val 165 ca}19.7 40.1 20.9 {gly 166 ca}17.9 38.7 23.7 {tyr 167 ca}18.3 38.5 27.4 {pro 168 ca}20.7 37.8 29.3 {gly 169 ca}22.9 38.3 26.2 {lys 170 ca}21.9 42.2 25.9 {tyr 171 ca}23. 42.9 29.3 {pro 172 ca}26.6 44.2 29. {ser 173 ca}28.5 42. 31.5 {val 174 ca}28. 39.2 29.1 {ile 175 ca}29.7 37.9 26. {ala 176 ca}27. 37.4 23.4 {val 177 ca}27.7 35.1 20.4 {gly 178 ca}26.5 35.6 17. {ala 179 ca}26.9 32.6 14.4 {val 180 ca}29. 32.6 11.4 {asp 181 ca}29.7 29.7 8.9 {ser 182 ca}33. 28.3 7.8 {ser 183 ca}33.2 31.2 5.2 {asn 184 ca}32.7 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26. 19. {ala 223 ca}28.3 29. 18.6 {ser 224 ca}28. 30.1 22.1 {pro 225 ca}29.7 26.8 23.1 {his 226 ca}32.8 27.4 20.9 {val 227 ca}33.2 30.7 22.6 {ala 228 ca}33. 29.4 26.3 {gly 229 ca}35.8 26.9 25.8 {ala 230 ca}38.3 29.1 24. {ala 231 ca}38. 30.8 27.4 {ala 232 ca}38.6 27.7 29.5 {leu 233 ca}41.6 27. 28. {ile 234 ca}42.5 30.7 27.9 {leu 235 ca}42.2 30.3 31.6 {ser 236 ca}44.1 27. 31.6 {lys 237 ca}47.2 28.8 30.3 {his 238 ca}46.7 32. 32.3 {pro 239 ca}44.8 30.4 35.1 {asn 240 ca}45.7 33.3 37.3 {trp 241 ca}44.1 35.8 34.9 {thr 242 ca}41.1 37.9 36. {asn 243 ca}37.5 37.2 34.9 {thr 244 ca}38. 40.6 33.2 {gln 245 ca}41.6 40. 32.1 {val 246 ca}39.8 37.4 30.1 {arg 247 ca}36.9 39.2 28.4 {ser 248 ca}39.5 41.7 27.3 {ser 249 ca}41.9 39.2 25.7 {leu 250 ca}38.8 38. 23.9 {gln 251 ca}37.3 41.2 22.6 {asn 252 ca}40.6 42.5 21.3 {thr 253 ca}42.1 39.6 19.3 {thr 254 ca}39.4 38.2 17.1 {thr 255 ca}39.3 38.2 13.4 {lys 256 ca}37.3 41.3 12.1 {leu 257 ca}34.3 40.1 10.1 {gly 258 ca}32.1 43. 9.1 {asp 259 ca}30.3 45.8 10.6 {ser 260 ca}30. 45.6 14.4 {phe 261 ca}26.1 45.2 14.5 {tyr 262 ca}25.9 41.9 12.4 {tyr 263 ca}29.4 40.8 13.5 {gly 264 ca}30.5 42.4 16.8 {lys 265 ca}34.3 42.2 17.2 {gly 266 ca}34.3 39.5 14.6 {leu 267 ca}35.8 36. 15.1 {ile 268 ca}37.3 34.8 18.3 {asn 269 ca}40.8 33.5 18. {val 270 ca}41.9 31.2 20.8 {gln 271 ca}45.5 31.5 19.7 {ala 272 ca}45.6 35.3 19.5 {ala 273 ca}43.6 35.6 23. {ala 274 ca}45.5 32.8 24.6 {gln 275 ca}49.1 33.9 24. @kinemage 5 @Caption (B&T Fig. 15.13, 15.14) Subtilisin (white), with the inhibitor eglin (pinktint) bound to it - animate for a tour of the complex, the active site, and the 4 features essential to binding and catalysis. (from PDB file 1CSE) @onewidth @zoom 1.0 @zslab 150 @center 37.977 -23.753 2.817 @matrix .943655 -.328906 -.036544 .215074 .525609 .823091 -.251512 -.784573 .566733 @2zoom 1.0 @2zslab 150 @2center 37.977 -23.753 2.817 @2matrix .110556 -.447317 .887516 -.828533 .45172 .33088 -.548917 -.771917 -.320676 @3zoom 2.99 @3zslab 70 @3center 38.289 -17.022 -0.439 @3matrix {nonspec} 0.47371 0.64599 -0.59857 0.88002 -0.32085 0.35018 0.03416 -0.69264 -0.72048 <.074411 -.650455 -.755891 -.970657 -.221051 .094664 -.228665 .726667 -.647817> @4zoom 3.18 @4zslab 120 @4center 37.242 -24.863 0.274 @4matrix {pocket} 0.47371 0.64599 -0.59857 0.88002 -0.32085 0.35018 0.03416 -0.69264 -0.72048 <-.453787 -.469116 -.757633 -.551425 -.520052 .652286 -.700006 .713776 -.022689> @5zoom 3.24 @5zslab 110 @5center 34.552 -19.471 5.794 @5matrix {triad} 0.47371 0.64599 -0.59857 0.88002 -0.32085 0.35018 0.03416 -0.69264 -0.72048 <.238244 -.748904 -.618371 -.746169 -.548699 .377044 -.62167 .371580 -.689532> @6zoom 4.46 @6zslab 150 @6center 32.922 -25.078 3.028 @6matrix {oxy hole} 0.47371 0.64599 -0.59857 0.88002 -0.32085 0.35018 0.03416 -0.69264 -0.72048 <-.075473 -.462826 -.88323 -.842194 -.444641 .304965 -.533867 .766868 -.356231> @7zoom 2.28 @7zslab 150 @7center 35.381 -21.167 2.839 @7matrix {site, sum} 0.47371 0.64599 -0.59857 0.88002 -0.32085 0.35018 0.03416 -0.69264 -0.72048 <.071086 -.797907 -.598574 -.872626 -.340439 .350179 -.483188 .497438 -.720475> @group {complex, 1} animate moview= 1 @subgroup {Subtilisin} dominant @vectorlist {mc} color= white {ca gly e 100}P 35.195 -13.003 2.332 {c gly e 100}36.326 -13.404 1.308 {o gly e 100}36.401 -14.547 0.866 {c gly e 100}P 36.326 -13.404 1.308 {n ser e 101}37.095 -12.456 0.862 {ca ser e 101}38.24 -12.823 -0.004 {c ser e 101}39.527 -12.216 0.597 {o ser e 101}39.496 -11.489 1.569 {c ser e 101}P 39.527 -12.216 0.597 {n gly e 102}40.636 -12.581 0.084 {ca gly e 102}41.894 -12.149 0.662 {ca leu e 126}P 38.758 -20.957 2.066 {c leu e 126}39.491 -21.73 0.952 {o leu e 126}40.122 -22.783 1.165 {c leu e 126}P 39.491 -21.73 0.952 {n gly e 127}39.392 -21.175 -0.227 {ca gly e 127}40.204 -21.74 -1.299 {c gly e 127}40.101 -20.961 -2.575 {o gly e 127}39.207 -20.157 -2.722 {c gly e 127}P 40.101 -20.961 -2.575 {n gly e 128}41.034 -21.208 -3.414 {ca gly e 128}40.976 -20.555 -4.734 {ca gly e 219}P 29.506 -25.296 2.024 {c gly e 219}30.52 -26.317 2.524 {o gly e 219}30.424 -26.791 3.667 {c gly e 219}P 30.52 -26.317 2.524 {n thr e 220}31.552 -26.445 1.754 {ca thr e 220}32.693 -27.253 2.339 {c thr e 220}33.451 -26.415 3.402 {o thr e 220}34.07 -26.981 4.341 {c thr e 220}P 33.451 -26.415 3.402 {n ser e 221}33.153 -25.098 3.471 {ca ser e 221}33.636 -24.327 4.649 @vectorlist {ca-ca} color= white {ca ala e 1}P 19.106 -24.277 26.027 {ca ala e 1}19.106 -24.277 26.027 {ca gln e 2}21.901 -25.717 24.072 {ca thr e 3}21.273 -27.429 20.8 {ca val e 4}23.499 -30.12 19.453 {ca pro e 5}23.954 -29.758 15.601 {ca tyr e 6}23.556 -33.016 13.71 {ca gly e 7}27.25 -33.014 12.648 {ca ile e 8}28.534 -33.678 16.23 {ca pro e 9}26.854 -37.134 16.451 {ca leu e 10}27.219 -37.895 12.769 {ca ile e 11}31.041 -37.901 13.188 {ca lys e 12}30.821 -39.631 16.652 {ca ala e 13}32.353 -36.575 18.266 {ca asp e 14}29.769 -36.911 21.065 {ca lys e 15}31.218 -40.401 21.764 {ca val e 16}34.784 -39.173 22.346 {ca gln e 17}33.493 -36.197 24.362 {ca ala e 18}31.658 -38.736 26.536 {ca gln e 19}34.941 -40.645 26.904 {ca gly e 20}36.365 -37.589 28.624 {ca phe e 21}38.189 -35.794 25.757 {ca lys e 22}37.159 -32.3 24.706 {ca gly e 23}40.31 -30.723 23.209 {ca ala e 24}41.653 -28.981 26.35 {ca asn e 25}45.086 -27.449 25.881 {ca val e 26}45.012 -27.9 22.137 {ca lys e 27}45.547 -24.771 20.249 {ca val e 28}43.423 -24.334 17.183 {ca ala e 29}43.869 -21.412 14.782 {ca val e 30}40.875 -20.443 12.549 {ca leu e 31}42.236 -18.617 9.595 {ca asp e 32}39.292 -16.708 8.295 {ca thr e 33}37.261 -13.45 8.372 {ca gly e 34}37.755 -12.998 12.117 {ca ile e 35}35.642 -14.095 15.036 {ca gln e 36}33.075 -12. 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