@text 
"CRYSTAL STRUCTURE OF RECOMBINANT HUMAN TRIOSEPHOSPHATE ISOMERASE AT 2.8 ANGSTROM RESOLUTION"
S.C. Mande, V. Mainfroid, K.H. Kalk, K. Goraj, J.A. Martial, and W.G.J. Hol
 
		Contents of file MANDE.KIN:
Kin.1 - Calpha trace of recombinant human TIM dimer featuring intersubunit contacts
Kin.2 - Superpositioning of Calphas from TIM subunit 1 onto subunit 2
Kin.3 - TIM active site (subunit 2, with inhibitor) and surrounding region
 
	Kinemage 1 is a Calpha trace of recombinant human triosephosphate isomerase, a homodimeric enzyme involved in the glycolytic pathway (subunit 1 is numbered 1-248; subunit 2 is 301-548).  Specifically, the enzyme catalyzes the isomerization of D-glyceraldehyde 3-phosphate and dihydroxyacetone phosphate.  In the structure presented here, subunit 2 is complexed with the inhibitor, 2-phosphoglycolate (2-PG).  This structural model was derived from x-ray crystallographic data resolved to 2.8 Angstroms.
	An intersubunit salt bridge exists between Arg98 and Glu377.  Highly-conserved Glu104, also located at the subunit interface, is situated between two positively-charged sidechains (Arg98 and Lys112), acting as a buffer.  Substitution of Glu104 with an aspartate in the human enzyme has been linked to a disorder that results in hemolytic anemia and neuromuscular dysfunction.  Replacement of Gly122 in human TIM by an arginine also greatly affects the function of the enzyme.  This position is partially solvent-exposed, located on the opposite side of the barrel to the active site, and conserved in only eight of the eighteen TIM sequences known to date.  The importance of position 122 to enzyme activity is poorly understood.
	Potential focuses of selective drug design against African sleeping sickness, a trypanosomal disease, are two regions located on either side of the closed flexible loop.  The regions contain pockets of residues that are markedly different in trypanosomal and human TIM.  The sequences of interest are (human/trypanosomal):  HisValPhe/AlaTyrTyr at positions 100-102; TyrLysVal/IleAlaLys at positions 67-69; and ThrAlaThrThr/AsnLysAsnVal at positions 513, 515, 516, 475 (i.e. 213, 215, 216, 175 in subunit 1).
 
	Kinemage 2 is an animation of the two TIM subunits (Calphas) superimposed on one another.  One can observe the conformational changes the enzyme undergoes upon substrate (inhibitor) binding.  Significant movements are limited to the flexible loop (res. 168-175) and the two N-terminal residues.
 
	Kinemage 3 is a close-up of the active site in subunit 2 and the surrounding region.  The three residues essential for catalysis, Lys313(13 in sub 1), His395(95), and Glu465(165), are shown; Lys313(13) and His395(95) are hydrogen bonded to the carboxylate oxygens of 2-PG.  Backbone nitrogens of Gly471(171), Gly532(232), and Gly533(233) hydrogen bond to the terminal phosphate of 2-PG.  The inhibitor is also stabilized, through phosphate binding, by the helix dipole provided by residues 532-537.  In addition, the backbone carbonyl of Gly510(210) is directed towards the 2-PG phosphate; it is uncertain whether this unusual conformation is limited to the human enzyme or a result of insufficient resolution of data.
	The strategic location of highly-conserved residue Phe240, whose mutation to isoleucine results in another human disorder, is in close proximity to the active site.  Phe240 contacts beta-strand 1 as well as the aforementioned helix, thereby implicating this residue as an influence of substrate binding.
 
	Coordinates from Brookhaven Data Bank file:  Not available at this time
@kinemage 1 
@caption 
Calpha trace of recombinant human TIM dimer; 2-PG (hotpink) is bound in the active site of subunit 2.  Turn on 'Gly122' to see position 122, then 'Pockets' to see the potential inhibitor-design targets (sub1=yellow; sub2=orange).  Select view2 and 'Sub contacts' for a close-up of the subunit interface; view3 gives another perspective.  His95, Arg98, & Lys112 from subunit 1 are shown in purple; Glu104 (sub1) & Glu377 (sub2) are in red.  Contacts are designated by brown lines.  Turn off 'Calphas' for an unobstructed look at these contacting residues.
@onewidth
@zoom 1.06 
@zslab 190 
@center -0.009 2.098 1.092 
@matrix 
0.945367 -0.004256 -0.325979 0.054112 0.988093 0.144028 0.321484 -0.153799 0.934341  
@2zoom 3.11 
@2zslab 330 
@2center 0.727 9.026 4.337 
@2matrix 
0.953886 0.027910 -0.298866 0.022368 0.986290 0.163499 0.299331 -0.162645 0.940184 
@3zoom 3.88 
@3zslab 540 
@3center 0.727 9.026 4.337 
@3matrix 
0.042284 -0.980990 -0.189393 0.988430 0.068711 -0.135222 0.145665 -0.181484 0.972545 
@group {TIM-human} 
@subgroup {Subunit 1}
@vectorlist {Calphas} color= seagreen 
{ca ala 1}P 3.6 34.943 -23.158
{ca ala 1}3.6 34.943 -23.158
{ca pro 2}3.812 31.074 -22.996
{ca ser 3}3.288 27.819 -24.764
{ca arg 4}2.359 26.442 -21.318
{ca lys 5}0.203 23.438 -22.139
{ca phe 6}-2.91 23.458 -19.969
{ca phe 7}-2.669 20.669 -17.464
{ca val 8}-5.684 19.265 -15.546
{ca gly 9}-5.429 16.143 -13.643
{ca gly 10}-8.085 14.345 -11.58
{ca asn 11}-7.28 12.884 -8.224
{ca trp 12}-9.852 10.063 -7.625
{ca lys 13}-8.49 9.63 -4.012
{ca met 14}-9.503 6.413 -2.136
{ca asn 15}-12.606 6.236 -4.158
{ca gly 16}-14.09 3.702 -6.259
{ca arg 17}-14.317 0.051 -7.228
{ca lys 18}-14.017 -1.427 -10.751
{ca gln 19}-17.767 -0.959 -11.736
{ca ser 20}-17.99 2.723 -11.095
{ca leu 21}-14.489 3.584 -12.1
{ca gly 22}-14.816 1.635 -15.304
{ca glu 23}-18.044 3.598 -15.918
{ca leu 24}-16.199 6.924 -15.442
{ca ile 25}-13.257 5.741 -17.644
{ca gly 26}-15.977 5.172 -20.276
{ca thr 27}-17.281 8.737 -20.219
{ca leu 28}-13.786 10.06 -20.03
{ca asn 29}-12.819 8.217 -23.258
{ca ala 30}-15.731 9.439 -25.421
{ca ala 31}-14.917 12.896 -24.218
{ca lys 32}-12.44 14.953 -26.367
{ca val 33}-9.489 16.85 -24.92
{ca pro 34}-8.362 20.097 -26.521
{ca ala 35}-4.993 20.197 -28.264
{ca asp 36}-3.607 22.717 -25.886
{ca thr 37}-4.486 20.332 -22.98
{ca glu 38}-3.014 17.533 -20.99
{ca val 39}-5.342 15.326 -18.826
{ca val 40}-3.946 13.01 -16.108
{ca cys 41}-6.035 10.663 -13.785
{ca ala 42}-4.972 9.519 -10.376
{ca pro 43}-6.446 6.049 -9.455
{ca pro 44}-6.463 4.417 -5.817
{ca thr 45}-3.109 2.479 -5.949
{ca ala 46}-5.047 -0.805 -6.277
{ca tyr 47}-6.411 0.109 -9.702
{ca ile 48}-3.416 1.778 -11.409
{ca asp 49}-3.222 -1.355 -13.612
{ca phe 50}-6.941 -1.797 -14.155
{ca ala 51}-7.251 1.937 -15.073
{ca arg 52}-4.296 2.09 -17.537
{ca gln 53}-5.588 -0.992 -19.201
{ca lys 54}-9.086 0.608 -19.846
{ca leu 55}-8.194 4.227 -20.422
{ca asp 56}-7.545 5.984 -23.677
{ca pro 57}-3.724 6.994 -23.872
{ca lys 58}-4.795 10.516 -24.78
{ca ile 59}-5.379 10.444 -20.931
{ca ala 60}-2.33 9.541 -18.766
{ca val 61}-2.505 7.498 -15.721
{ca ala 62}-0.817 8.735 -12.594
{ca ala 63}-0.151 7.124 -9.18
{ca gln 64}-1.275 9.017 -6.052
{ca asn 65}2.002 8.405 -4.071
{ca cys 66}5.381 6.301 -4.284
{ca tyr 67}8.461 5.618 -2.036
{ca lys 68}11.959 6.994 -2.356
{ca val 69}13.819 3.67 -3.126
{ca thr 70}13.435 1.078 -6.021
{ca asn 71}12.593 -1.939 -3.891
{ca gly 72}12.73 -2.638 -0.142
{ca ala 73}11.222 -3.759 3.093
{ca phe 74}8.553 -1.143 2.879
{ca thr 75}5.299 -3.128 3.334
{ca gly 76}2.576 -0.826 2.149
{ca glu 77}4.696 0.924 -0.479
{ca ile 78}5.024 1.091 -4.236
{ca ser 79}8.032 2.465 -6.091
{ca pro 80}8.297 4.7 -9.307
{ca gly 81}9.297 1.581 -11.206
{ca met 82}6.193 -0.314 -9.994
{ca ile 83}4.19 2.682 -11.274
{ca lys 84}6.024 2.817 -14.592
{ca asp 85}5.591 -0.978 -14.917
{ca cys 86}1.851 -0.429 -14.836
{ca gly 87}2.21 2.004 -17.723
{ca ala 88}1.609 5.033 -15.522
{ca thr 89}3.678 8.082 -16.058
{ca trp 90}2.978 10.623 -13.274
{ca val 91}3.12 10.569 -9.445
{ca val 92}1.128 13.032 -7.35
{ca leu 93}3.537 13.654 -4.384
{ca gly 94}3.543 15.895 -1.338
{ca his 95}-0.262 15.982 -1.389
{ca ser 96}-1.88 17.513 1.69
{ca glu 97}-3.527 14.373 2.838
{ca arg 98}-0.136 12.698 3.086
{ca arg 99}1.48 15.805 4.651
{ca his 100}-1.267 16.3 7.14
{ca val 101}-3.188 13.123 7.643
{ca phe 102}-0.174 10.862 7.086
{ca gly 103}2.786 12.791 8.529
{ca glu 104}4.842 13.018 5.207
{ca ser 105}7.662 15.229 6.085
{ca asp 106}9.186 17.863 3.662
{ca glu 107}12.608 16.228 3.49
{ca leu 108}11.024 12.906 2.745
{ca ile 109}8.75 14.331 -0.027
{ca gly 110}11.862 15.995 -1.711
{ca gln 111}13.683 12.631 -1.511
{ca lys 112}10.757 11.151 -3.477
{ca val 113}10.66 14.108 -5.951
{ca ala 114}14.368 13.482 -6.75
{ca his 115}13.843 9.762 -6.95
{ca ala 116}10.507 9.671 -8.99
{ca leu 117}12.146 12.124 -11.299
{ca ala 118}15.386 9.878 -11.481
{ca glu 119}13.025 7.082 -12.753
{ca gly 120}11.612 9.066 -15.642
{ca leu 121}8.191 9.604 -14.174
{ca gly 122}6.776 13.105 -14.102
{ca val 123}5.696 14.642 -10.723
{ca ile 124}2.767 16.934 -9.727
{ca ala 125}4.336 18.278 -6.442
{ca cys 126}1.931 19.804 -3.919
{ca ile 127}2.328 22.774 -1.495
{ca gly 128}-0.105 24.9 0.67
{ca glu 129}-0.494 26.666 4.039
{ca lys 130}-3.209 25.529 6.38
{ca leu 131}-5.805 27.952 7.845
{ca asp 132}-3.782 28.976 10.781
{ca glu 133}-0.786 30.036 8.583
{ca arg 134}-3.042 31.817 5.986
{ca glu 135}-4.306 33.895 8.855
{ca ala 136}-0.968 34.293 10.757
{ca gly 137}0.325 36.135 7.612
{ca ile 138}2.772 33.237 7.234
{ca thr 139}1.477 31.875 3.794
{ca glu 140}4.744 32.928 2.249
{ca lys 141}7.097 31.058 4.563
{ca val 142}5.31 27.759 4.379
{ca val 143}4.756 27.811 0.67
{ca phe 144}8.343 28.888 -0.019
{ca glu 145}9.753 26.336 2.381
{ca gln 146}7.821 23.724 0.724
{ca thr 147}8.665 24.697 -2.891
{ca lys 148}12.339 25.1 -1.801
{ca val 149}12.797 21.478 -0.849
{ca ile 150}11.023 20.264 -4.001
{ca ala 151}13.346 22.585 -5.901
{ca asp 152}16.439 21.182 -4.062
{ca asn 153}15.442 17.845 -5.711
{ca val 154}14.466 18.719 -9.278
{ca lys 155}17.16 18.396 -11.911
{ca asp 156}14.759 18.769 -14.828
{ca trp 157}11.856 21.009 -14.272
{ca ser 158}10.105 19.868 -17.472
{ca lys 159}9.082 16.735 -15.618
{ca val 160}7.264 18.578 -12.852
{ca val 161}4.201 20.749 -12.343
{ca leu 162}3.576 22.584 -9.069
{ca ala 163}0.101 22.543 -7.504
{ca tyr 164}-1.171 24.96 -5.055
{ca glu 165}-3.578 23.402 -2.686
{ca pro 166}-5.275 26.261 -0.652
{ca val 167}-5.341 23.882 2.219
{ca trp 168}-6.552 26.815 4.453
{ca ala 169}-9.749 26.972 2.433
{ca ile 170}-10.586 23.247 2.129
{ca gly 171}-12.729 21.841 5.028
{ca thr 172}-12.239 25.084 7.044
{ca gly 173}-15.083 27.444 6.419
{ca lys 174}-13.083 30.026 4.559
{ca thr 175}-13.028 30.318 0.748
{ca ala 176}-10.669 31.07 -2.091
{ca thr 177}-11.583 33.537 -4.651
{ca pro 178}-10.044 32.889 -8.108
{ca gln 179}-8.288 36.254 -7.532
{ca gln 180}-6.749 35.045 -4.291
{ca ala 181}-5.735 31.733 -5.856
{ca gln 182}-3.888 33.752 -8.534
{ca glu 183}-1.805 35.821 -6.009
{ca val 184}0. 32.808 -4.776
{ca his 185}0.36 31.569 -8.396
{ca glu 186}2.183 34.924 -8.787
{ca lys 187}4.369 34.506 -5.573
{ca leu 188}5.468 30.934 -6.541
{ca arg 189}6.29 32.072 -10.055
{ca gly 190}8.208 34.99 -8.607
{ca trp 191}9.961 32.536 -6.294
{ca leu 192}11.062 30.408 -9.269
{ca lys 193}12.835 33.361 -10.887
{ca thr 194}14.489 34.878 -7.732
{ca asn 195}15.486 31.501 -6.431
{ca val 196}16.137 29.102 -9.306
{ca ser 197}15.692 30.601 -12.754
{ca asp 198}13.208 32.537 -14.987
{ca ala 199}13.873 29.778 -17.445
{ca val 200}11.909 27.643 -15.016
{ca ala 201}9.089 30.135 -14.11
{ca gln 202}8.008 30.748 -17.725
{ca ser 203}8.05 27.04 -18.337
{ca thr 204}6.685 25.212 -15.192
{ca arg 205}2.909 24.838 -14.871
{ca ile 206}1.588 25.863 -11.47
{ca ile 207}-1.829 24.165 -11.213
{ca tyr 208}-4.529 24.893 -8.634
{ca gly 209}-5.832 22.229 -6.296
{ca gly 210}-8.822 23.956 -4.596
{ca ser 211}-12.491 23.468 -5.174
{ca val 212}-12.908 23.494 -8.967
{ca thr 213}-16.375 22.545 -10.281
{ca gly 214}-18.087 23.01 -13.636
{ca ala 215}-19.198 26.376 -12.488
{ca thr 216}-15.975 27.729 -11.091
{ca cys 217}-13.522 26.332 -13.654
{ca lys 218}-13.834 29.207 -16.245
{ca glu 219}-13.429 32.021 -13.646
{ca leu 220}-10.256 30.348 -12.376
{ca ala 221}-8.639 29.112 -15.75
{ca ser 222}-8.851 32.791 -16.768
{ca gln 223}-6.325 33.875 -14.093
{ca pro 224}-2.761 34.513 -15.468
{ca asp 225}-0.669 32.047 -13.659
{ca val 226}-3.399 29.277 -13.252
{ca asp 227}-2.169 26.624 -15.646
{ca gly 228}-4.709 24.042 -14.64
{ca phe 229}-6.337 22.109 -11.86
{ca leu 230}-5.658 18.954 -9.622
{ca val 231}-9.375 18.306 -9.249
{ca gly 232}-10.788 16.27 -6.358
{ca gly 233}-14.298 14.87 -6.327
{ca ala 234}-15.659 16.778 -9.34
{ca ser 235}-13.321 14.381 -11.189
{ca leu 236}-15.228 11.274 -10.293
{ca lys 237}-18.079 12.776 -12.425
{ca pro 238}-18.671 13.949 -16.139
{ca glu 239}-18.148 17.465 -14.882
{ca phe 240}-14.422 16.697 -15.225
{ca val 241}-15.101 16.929 -18.999
{ca asp 242}-16.322 20.462 -18.505
{ca ile 243}-13.222 21.278 -16.397
{ca ile 244}-10.966 19.831 -19.174
{ca asn 245}-12.718 22.185 -21.538
{ca ala 246}-12.406 25.131 -19.276
{ca lys 247}-10.004 26.9 -21.706
{ca gln 248}-12.293 26.553 -24.677
@labellist {Gly122} nobutton color=magenta master= {G122,422} off
{ G}P 6.776 13.105 -14.102
@vectorlist {sc} nobutton color= yellow master= {Pockets} off 
{ca tyr 67}P 8.461 5.618 -2.036
{cb tyr 67}8.746 4.363 -1.205
{cg tyr 67}9.305 4.676 0.187
{cd1 tyr 67}8.756 5.671 0.999
{ce1 tyr 67}9.303 5.942 2.261
{cz tyr 67}10.371 5.18 2.77
{oh tyr 67}10.903 5.348 4.081
{cg tyr 67}P 9.305 4.676 0.187
{cd2 tyr 67}10.362 3.935 0.671
{ce2 tyr 67}10.901 4.199 1.931
{cz tyr 67}10.371 5.18 2.77
{ca lys 68}P 11.959 6.994 -2.356
{cb lys 68}12.415 7.922 -1.229
{cg lys 68}13.025 7.191 -0.026
{cd lys 68}13.672 8.152 0.955
{ce lys 68}14.613 7.32 1.803
{nz lys 68}15.133 8.046 2.952
{ca val 69}P 13.819 3.67 -3.126
{cb val 69}13.963 2.986 -1.772
{cg1 val 69}14.206 1.501 -1.748
{cb val 69}P 13.963 2.986 -1.772
{cg2 val 69}15.178 3.643 -1.219
{ca his 100}P -1.267 16.3 7.14
{cb his 100}-2.314 17.329 6.863
{cg his 100}-1.737 18.626 6.351
{cd2 his 100}-0.729 19.337 6.935
{ne2 his 100}-0.549 20.365 6.132
{ce1 his 100}-1.365 20.338 5.102
{cg his 100}P -1.737 18.626 6.351
{nd1 his 100}-2.101 19.262 5.241
{ce1 his 100}-1.365 20.338 5.102
{ne2 his 100}-0.549 20.365 6.132
{ne2 his 100}P -0.549 20.365 6.132
{ce1 his 100}-1.365 20.338 5.102
{ca val 101}P -3.188 13.123 7.643
{cb val 101}-4.329 12.513 6.804
{cg1 val 101}-5.26 11.629 7.57
{cb val 101}P -4.329 12.513 6.804
{cg2 val 101}-5.231 13.618 6.392
{ca phe 102}P -0.174 10.862 7.086
{cb phe 102}-0.122 10.042 5.801
{cg phe 102}-1.484 9.409 5.612
{cd1 phe 102}-2.319 9.891 4.607
{ce1 phe 102}-3.601 9.399 4.517
{cz phe 102}-4.04 8.439 5.427
{cg phe 102}P -1.484 9.409 5.612
{cd2 phe 102}-1.91 8.428 6.523
{ce2 phe 102}-3.2 7.95 6.424
{cz phe 102}-4.04 8.439 5.427
@subgroup {intersub conts} nobutton
@vectorlist {H95,R98,K112} nobutton color=purple master= {Sub contacts} off
{ca his 95}P -0.262 15.982 -1.389
{cb his 95}-1.071 14.896 -2.131
{cg his 95}-2.556 15.163 -2.242
{cd2 his 95}-3.134 15.724 -3.366
{ne2 his 95}-4.382 15.965 -3.058
{ce1 his 95}-4.595 15.572 -1.826
{cg his 95}P -2.556 15.163 -2.242
{nd1 his 95}-3.493 15.058 -1.312
{ce1 his 95}-4.595 15.572 -1.826
{ne2 his 95}-4.382 15.965 -3.058
{ne2 his 95}P -4.382 15.965 -3.058
{ce1 his 95}-4.595 15.572 -1.826
{ca arg 98}P -0.136 12.698 3.086
{cb arg 98}0.802 12.487 1.86
{cg arg 98}0.24 11.885 0.565
{cd arg 98}-0.543 10.637 0.902
{ne arg 98}0.243 9.669 1.644
{cz arg 98}-0.299 8.575 2.176
{nh1 arg 98}0.476 7.743 2.844
{cz arg 98}P -0.299 8.575 2.176
{nh2 arg 98}-1.591 8.282 2.115
{ca lys 112}P 10.757 11.151 -3.477
{cb lys 112}9.403 10.919 -2.849
{cg lys 112}9.2 10.171 -1.504
{cd lys 112}7.656 9.994 -1.291
{ce lys 112}7.087 10.138 0.109
{nz lys 112}6.141 9.07 0.35
@vectorlist {E104} nobutton color=red master= {Sub contacts} off
{ca glu 104}P 4.842 13.018 5.207
{cb glu 104}4.457 12.817 3.794
{cg glu 104}4.021 11.376 3.74
{cd glu 104}3.843 10.758 2.384
{oe1 glu 104}3.53 9.578 2.419
{cd glu 104}P 3.843 10.758 2.384
{oe2 glu 104}4.001 11.39 1.331
@subgroup {Subunit 2} 
@vectorlist {Calphas} color=skyblue
{ca ala 301}P -12.922 -25.878 14.169
{ca ala 301}-12.922 -25.878 14.169
{ca pro 302}-10.512 -28.896 15.001
{ca ser 303}-6.716 -28.267 15.173
{ca arg 304}-4.943 -25.101 14.087
{ca lys 305}-4.478 -25.287 10.358
{ca phe 306}-0.853 -24.331 9.418
{ca phe 307}-0.426 -20.827 8.035
{ca val 308}2.338 -19.509 5.857
{ca gly 309}1.856 -16.104 4.449
{ca gly 310}4.534 -14.468 2.282
{ca asn 311}4.901 -10.667 2.289
{ca trp 312}6.777 -9.472 -0.833
{ca lys 313}7.118 -5.889 0.608
{ca met 314}7.95 -3.298 -2.115
{ca asn 315}9.817 -5.767 -4.264
{ca gly 316}9.228 -6.84 -7.825
{ca arg 317}7.872 -6.044 -11.143
{ca lys 318}5.406 -8.081 -13.238
{ca gln 319}8.282 -10.202 -14.808
{ca ser 320}9.946 -11.306 -11.604
{ca leu 321}6.399 -11.596 -10.139
{ca gly 322}4.994 -13.448 -13.068
{ca glu 323}7.917 -15.904 -12.814
{ca leu 324}7.559 -16.381 -8.967
{ca ile 325}3.851 -16.894 -9.543
{ca gly 326}5.001 -19.731 -11.899
{ca thr 327}7.21 -21.422 -9.209
{ca leu 328}4.292 -21.252 -6.672
{ca asn 329}1.577 -22.272 -9.021
{ca ala 330}3.757 -25.419 -9.479
{ca ala 331}5.069 -26.157 -6.001
{ca lys 332}3.263 -28.942 -4.013
{ca val 333}1.105 -27.313 -1.478
{ca pro 334}0.036 -29.695 1.337
{ca ala 335}-3.652 -29.355 2.524
{ca asp 336}-1.767 -29.163 5.769
{ca thr 337}-1.285 -25.632 4.832
{ca glu 338}-3.152 -22.454 4.076
{ca val 339}-0.903 -20.13 2.102
{ca val 340}-1.482 -16.427 1.508
{ca cys 341}0.711 -14.062 -0.456
{ca ala 342}0.959 -10.305 0.049
{ca pro 343}2.034 -8.755 -3.41
{ca pro 344}3.073 -4.996 -3.479
{ca thr 345}-0.11 -2.979 -3.725
{ca ala 346}0.199 -1.809 -7.391
{ca tyr 347}-0.11 -5.584 -8.227
{ca ile 348}-2.864 -7.141 -5.971
{ca asp 349}-5.037 -7.736 -9.08
{ca phe 350}-2.243 -8.93 -11.466
{ca ala 351}-1.307 -11.379 -8.855
{ca arg 352}-4.814 -12.505 -8.189
{ca gln 353}-5.455 -13.065 -11.928
{ca lys 354}-2.287 -15.139 -12.25
{ca leu 355}-2.063 -17.078 -8.981
{ca asp 356}-3.568 -20.457 -8.368
{ca pro 357}-6.975 -20.343 -6.472
{ca lys 358}-5.191 -22.134 -3.667
{ca ile 359}-2.851 -19.371 -2.758
{ca ala 360}-4.844 -16.52 -1.199
{ca val 361}-3.891 -12.902 -2.166
{ca ala 362}-3.327 -10.503 0.723
{ca ala 363}-2.855 -6.645 0.528
{ca gln 364}-0.029 -5.099 2.6
{ca asn 365}-1.93 -2.369 4.386
{ca cys 366}-5.428 -0.7 3.929
{ca tyr 367}-7.304 2.28 5.456
{ca lys 368}-10.137 2.687 8.09
{ca val 369}-13.077 3.865 5.887
{ca thr 370}-14.679 2.282 2.815
{ca asn 371}-14.13 5.332 0.607
{ca gly 372}-12.68 8.814 1.182
{ca ala 373}-10.442 11.586 0.563
{ca phe 374}-7.083 9.874 1.592
{ca thr 375}-4.667 9.987 -1.312
{ca gly 376}-2.209 7.071 -1.381
{ca glu 377}-4.69 4.808 0.441
{ca ile 378}-6.644 1.708 -0.462
{ca ser 379}-9.73 0.433 1.486
{ca pro 380}-10.879 -3.157 2.336
{ca gly 381}-13.743 -3.012 -0.276
{ca met 382}-11.128 -2.364 -3.002
{ca ile 383}-9.032 -5.257 -1.609
{ca lys 384}-12.163 -7.5 -1.868
{ca asp 385}-12.999 -6.043 -5.317
{ca cys 386}-9.497 -6.943 -6.549
{ca gly 387}-10. -10.513 -5.162
{ca ala 388}-7.675 -10.557 -2.202
{ca thr 389}-9.23 -12.013 0.841
{ca trp 390}-6.682 -10.807 3.439
{ca val 391}-4.873 -7.772 4.58
{ca val 392}-1.627 -7.573 6.612
{ca leu 393}-2.051 -4.994 9.403
{ca gly 394}0.199 -3.62 12.048
{ca his 395}3.319 -4.826 10.218
{ca ser 396}6.385 -3.214 11.772
{ca glu 397}7.352 -1.013 8.834
{ca arg 398}3.991 0.677 9.02
{ca arg 399}4.414 1.211 12.712
{ca his 400}8.094 2.125 13.019
{ca val 401}9.058 3.556 9.553
{ca phe 402}5.693 5.146 8.842
{ca gly 403}4.358 5.717 12.415
{ca glu 404}1.006 3.743 12.442
{ca ser 405}-0.252 3.896 15.896
{ca asp 406}-2.072 1.152 17.64
{ca glu 407}-5.305 3.228 17.54
{ca leu 408}-4.87 3.356 13.707
{ca ile 409}-4.272 -0.402 13.627
{ca gly 410}-7.314 -0.91 15.791
{ca gln 411}-9.421 1.167 13.536
{ca lys 412}-8.124 -0.756 10.518
{ca val 413}-8.622 -4.196 12.007
{ca ala 414}-12.223 -3.354 12.898
{ca his 415}-13. -1.871 9.543
{ca ala 416}-11.319 -4.681 7.593
{ca leu 417}-13.221 -7.213 9.562
{ca ala 418}-16.51 -5.358 8.925
{ca glu 419}-15.782 -5.993 5.234
{ca gly 420}-14.931 -9.63 5.491
{ca leu 421}-11.302 -9.697 4.695
{ca gly 422}-9.128 -11.807 7.08
{ca val 423}-6.458 -9.816 9.021
{ca ile 424}-2.929 -10.856 10.006
{ca ala 425}-2.541 -8.345 12.706
{ca cys 426}1.159 -7.885 13.547
{ca ile 427}2.645 -7.233 17.054
{ca gly 428}6.295 -7.354 18.283
{ca glu 429}8.953 -5.703 20.378
{ca lys 430}12.069 -3.889 19.402
{ca leu 431}15.515 -4.442 20.976
{ca asp 432}15.215 -1.698 23.647
{ca glu 433}12.228 -3.66 25.021
{ca arg 434}13.618 -7.194 24.956
{ca glu 435}16.572 -5.534 26.671
{ca ala 436}14.338 -4.093 29.339
{ca gly 437}12.627 -7.525 29.358
{ca ile 438}9.312 -5.611 28.945
{ca thr 439}8.468 -7.859 26.068
{ca glu 440}5.432 -9.016 28.111
{ca lys 441}3.882 -5.574 28.393
{ca val 442}4.639 -4.533 24.756
{ca val 443}3.362 -7.697 23.106
{ca phe 444}0.369 -7.744 25.574
{ca glu 445}-0.441 -3.924 25.26
{ca gln 446}-0.352 -4.433 21.558
{ca thr 447}-2.616 -7.546 21.593
{ca lys 448}-5.167 -5.768 23.94
{ca val 449}-5.686 -3.165 21.216
{ca ile 450}-5.948 -5.532 18.173
{ca ala 451}-8.176 -7.839 20.358
{ca asp 452}-10.457 -4.92 21.517
{ca asn 453}-11.365 -4.255 17.847
{ca val 454}-11.776 -7.971 16.973
{ca lys 455}-15.288 -8.925 17.
{ca asp 456}-15.069 -12.359 15.303
{ca trp 457}-11.835 -14.15 15.729
{ca ser 458}-12.504 -16.682 12.876
{ca lys 459}-11.157 -14.351 10.338
{ca val 460}-8.004 -13.054 12.206
{ca val 461}-4.391 -14.386 12.506
{ca leu 462}-1.799 -13.006 14.982
{ca ala 463}1.815 -12.795 13.857
{ca tyr 464}4.398 -12.466 16.392
{ca glu 465}7.268 -10.475 14.801
{ca pro 466}10.197 -9.689 17.358
{ca val 467}11.37 -6.573 15.394
{ca trp 468}15.138 -7.598 15.449
{ca ala 469}14.343 -10.768 13.499
{ca ile 470}13.176 -8.796 10.537
{ca gly 471}15.909 -8.781 7.911
{ca thr 472}18.833 -10.663 9.553
{ca gly 473}19.179 -14.394 10.368
{ca lys 474}18.938 -12.895 13.865
{ca thr 475}15.944 -14.955 14.744
{ca ala 476}14.191 -15.733 17.938
{ca thr 477}15.629 -19.281 18.38
{ca pro 478}12.869 -21.997 18.652
{ca gln 479}12.556 -21.645 22.459
{ca gln 480}12.566 -17.799 22.141
{ca ala 481}9.739 -18.041 19.66
{ca gln 482}7.658 -20.345 21.882
{ca glu 483}8.145 -18.513 25.296
{ca val 484}6.238 -15.589 23.811
{ca his 485}3.814 -17.537 21.493
{ca glu 486}2.667 -19.572 24.517
{ca lys 487}2.439 -16.489 26.857
{ca leu 488}0.217 -14.872 24.273
{ca arg 489}-2.057 -17.856 23.597
{ca gly 490}-2.402 -17.847 27.42
{ca trp 491}-3.252 -14.027 27.411
{ca leu 492}-6.035 -14.813 24.922
{ca lys 493}-7.296 -17.464 27.415
{ca thr 494}-7.248 -15.05 30.448
{ca asn 495}-8.9 -12.328 28.439
{ca val 496}-10.908 -13.681 25.557
{ca ser 497}-12.12 -17.274 25.642
{ca asp 498}-10.688 -20.752 25.615
{ca ala 499}-12.185 -21.331 22.209
{ca val 500}-10.404 -18.23 20.778
{ca ala 501}-7.066 -19.247 22.445
{ca gln 502}-7.537 -22.799 21.303
{ca ser 503}-8.374 -21.998 17.749
{ca thr 504}-6.363 -18.863 16.972
{ca arg 505}-3.411 -19.17 14.727
{ca ile 506}-0.292 -17.317 16.107
{ca ile 507}2.229 -17.418 13.211
{ca tyr 508}5.892 -16.491 13.451
{ca gly 509}7.273 -13.453 11.896
{ca gly 510}10.914 -12.851 11.725
{ca ser 511}13.645 -14.456 9.635
{ca val 512}12.248 -17.76 8.635
{ca thr 513}14.674 -19.422 6.195
{ca gly 514}14.564 -22.819 4.548
{ca ala 515}16.947 -23.82 7.444
{ca thr 516}15.101 -22.466 10.32
{ca cys 517}11.639 -23.462 9.209
{ca lys 518}11.354 -27.057 10.703
{ca glu 519}12.88 -26.563 14.109
{ca leu 520}10.546 -23.514 14.45
{ca ala 521}7.307 -25.188 13.29
{ca ser 522}8.006 -27.892 15.985
{ca gln 523}7.015 -25.561 18.804
{ca pro 524}3.515 -26.345 20.005
{ca asp 525}2.33 -22.691 19.739
{ca val 526}4.018 -21.557 16.577
{ca asp 527}1.186 -21.919 14.043
{ca gly 528}3.021 -21.265 10.753
{ca phe 529}4.987 -18.235 9.45
{ca leu 530}5.082 -14.715 8.108
{ca val 531}7.886 -14.893 5.562
{ca gly 532}9.602 -11.835 4.547
{ca gly 533}12.471 -11.998 1.99
{ca ala 534}12.641 -15.756 1.83
{ca ser 535}9.145 -15.808 0.215
{ca leu 536}10.649 -14.039 -2.735
{ca lys 537}13.247 -16.854 -3.134
{ca pro 538}12.214 -20.479 -4.123
{ca glu 539}13.077 -21.868 -0.677
{ca phe 540}9.601 -20.508 0.154
{ca val 541}8.383 -23.803 -1.184
{ca asp 542}10.234 -25.591 1.566
{ca ile 543}8.666 -23.266 4.182
{ca ile 544}5.18 -24.394 2.919
{ca asn 545}6.373 -27.996 3.508
{ca ala 546}7.612 -27.342 7.008
{ca lys 547}5.574 -28.991 9.818
{ca gln 548}5.025 -32.058 7.716
@vectorlist {2-PG} color= hotpink 
{p pga 549}P 11.614 -11.229 7.085
{p pga 549}11.614 -11.229 7.085
{p pga 549}P 11.614 -11.229 7.085
{o14 pga 549}12.337 -10.718 8.307
{p pga 549}P 11.614 -11.229 7.085
{o15 pga 549}12.198 -10.714 5.798
{p pga 549}P 11.614 -11.229 7.085
{o16 pga 549}11.174 -12.666 7.042
{p pga 549}P 11.614 -11.229 7.085
{o13 pga 549}10.218 -10.377 7.144
{o13 pga 549}P 10.218 -10.377 7.144
{c12 pga 549}9.123 -10.608 8.037
{c12 pga 549}P 9.123 -10.608 8.037
{c11 pga 549}8.116 -9.801 7.367
{c11 pga 549}P 8.116 -9.801 7.367
{o11 pga 549}8.319 -8.546 6.864
{c11 pga 549}P 8.116 -9.801 7.367
{o12 pga 549}6.833 -10.129 7.08
@labellist {Gly422} nobutton color=magenta master= {G122,422} off
{ G}-9.128 -11.807 7.08
@vectorlist {sc} nobutton color= orange master= {Pockets} off 
{ca thr 475}P 15.944 -14.955 14.744
{cb thr 475}15.709 -16.316 13.999
{og1 thr 475}16.823 -17.183 14.217
{cb thr 475}P 15.709 -16.316 13.999
{cg2 thr 475}15.566 -16.126 12.525
{ca thr 513}P 14.674 -19.422 6.195
{cb thr 513}16.197 -19.284 6.377
{og1 thr 513}16.638 -20.317 7.258
{cb thr 513}P 16.197 -19.284 6.377
{cg2 thr 513}16.584 -17.92 6.946
{ca ala 515}P 16.947 -23.82 7.444
{cb ala 515}18.218 -23.054 7.822
{ca thr 516}P 15.101 -22.466 10.32
{cb thr 516}15.18 -20.985 10.581
{og1 thr 516}15.21 -20.279 9.354
{cb thr 516}P 15.18 -20.985 10.581
{cg2 thr 516}16.411 -20.686 11.366
@subgroup {intersub conts} nobutton
@vectorlist {Glu377} nobutton color=red master= {Sub contacts} off
{ca glu 377}P -4.69 4.808 0.441
{cb glu 377}-5.491 5.176 1.75
{cg glu 377}-4.787 5.585 3.072
{cd glu 377}-3.388 5.034 3.467
{oe1 glu 377}-3.206 3.875 3.915
{cd glu 377}P -3.388 5.034 3.467
{oe2 glu 377}-2.442 5.823 3.341
@vectorlist {contacts} nobutton color=brown master= {Sub contacts} off
{oe1 glu 104}P U 4.072 9.472 1.989
{nz lys 112}U 5.599 9.176 0.78
{oe2 glu 377}P U -2.235 6.421 3.043
{nh2 arg 98}U -1.798 7.684 2.413
{oe2 glu 377}P U -1.863 6.204 3.242
{nh1 arg 98}U -0.103 7.362 2.943
{ne arg 98}P U 0.924 9.65 1.805
{oe1 glu 104}U 2.849 9.597 2.258
{oe1 glu 104}P U 2.934 9.22 2.502
{nh1 arg 98}U 1.072 8.101 2.761
@kinemage 2 
@caption 
Animated superpositioning of TIM subunit 1 onto subunit 2; 2-PG is shown in subunit 2 (hotpink).  The flexible loop is highlighted in orange/yellow.  Select 'ANIMATE' for a dynamic look at the conformational changes upon substrate binding.  View2 presents a perspective from the top of each beta-barrel.
@zoom 1.06 
@zslab 250 
@center -1.019 16.320 -8.614 
@matrix 
0.067312 -0.718985 0.691759 0.985597 0.155721 0.065945 -0.155135 0.677357 0.719111
@2zoom 1.06 
@2zslab 210 
@2center -1.019 16.320 -8.614 
@2matrix 
0.098247 -0.921522 -0.375694 0.995066 0.085738 0.049917 -0.013788 -0.378744 0.925399   
@group {TIM-sub 1} animate
@subgroup {Calphas} dominant
@vectorlist {ca} color= seagreen
{ca ala 1}P 3.6 34.943 -23.158
{ca ala 1}3.6 34.943 -23.158
{ca pro 2}3.812 31.074 -22.996
{ca ser 3}3.288 27.819 -24.764
{ca arg 4}2.359 26.442 -21.318
{ca lys 5}0.203 23.438 -22.139
{ca phe 6}-2.91 23.458 -19.969
{ca phe 7}-2.669 20.669 -17.464
{ca val 8}-5.684 19.265 -15.546
{ca gly 9}-5.429 16.143 -13.643
{ca gly 10}-8.085 14.345 -11.58
{ca asn 11}-7.28 12.884 -8.224
{ca trp 12}-9.852 10.063 -7.625
{ca lys 13}-8.49 9.63 -4.012
{ca met 14}-9.503 6.413 -2.136
{ca asn 15}-12.606 6.236 -4.158
{ca gly 16}-14.09 3.702 -6.259
{ca arg 17}-14.317 0.051 -7.228
{ca lys 18}-14.017 -1.427 -10.751
{ca gln 19}-17.767 -0.959 -11.736
{ca ser 20}-17.99 2.723 -11.095
{ca leu 21}-14.489 3.584 -12.1
{ca gly 22}-14.816 1.635 -15.304
{ca glu 23}-18.044 3.598 -15.918
{ca leu 24}-16.199 6.924 -15.442
{ca ile 25}-13.257 5.741 -17.644
{ca gly 26}-15.977 5.172 -20.276
{ca thr 27}-17.281 8.737 -20.219
{ca leu 28}-13.786 10.06 -20.03
{ca asn 29}-12.819 8.217 -23.258
{ca ala 30}-15.731 9.439 -25.421
{ca ala 31}-14.917 12.896 -24.218
{ca lys 32}-12.44 14.953 -26.367
{ca val 33}-9.489 16.85 -24.92
{ca pro 34}-8.362 20.097 -26.521
{ca ala 35}-4.993 20.197 -28.264
{ca asp 36}-3.607 22.717 -25.886
{ca thr 37}-4.486 20.332 -22.98
{ca glu 38}-3.014 17.533 -20.99
{ca val 39}-5.342 15.326 -18.826
{ca val 40}-3.946 13.01 -16.108
{ca cys 41}-6.035 10.663 -13.785
{ca ala 42}-4.972 9.519 -10.376
{ca pro 43}-6.446 6.049 -9.455
{ca pro 44}-6.463 4.417 -5.817
{ca thr 45}-3.109 2.479 -5.949
{ca ala 46}-5.047 -0.805 -6.277
{ca tyr 47}-6.411 0.109 -9.702
{ca ile 48}-3.416 1.778 -11.409
{ca asp 49}-3.222 -1.355 -13.612
{ca phe 50}-6.941 -1.797 -14.155
{ca ala 51}-7.251 1.937 -15.073
{ca arg 52}-4.296 2.09 -17.537
{ca gln 53}-5.588 -0.992 -19.201
{ca lys 54}-9.086 0.608 -19.846
{ca leu 55}-8.194 4.227 -20.422
{ca asp 56}-7.545 5.984 -23.677
{ca pro 57}-3.724 6.994 -23.872
{ca lys 58}-4.795 10.516 -24.78
{ca ile 59}-5.379 10.444 -20.931
{ca ala 60}-2.33 9.541 -18.766
{ca val 61}-2.505 7.498 -15.721
{ca ala 62}-0.817 8.735 -12.594
{ca ala 63}-0.151 7.124 -9.18
{ca gln 64}-1.275 9.017 -6.052
{ca asn 65}2.002 8.405 -4.071
{ca cys 66}5.381 6.301 -4.284
{ca tyr 67}8.461 5.618 -2.036
{ca lys 68}11.959 6.994 -2.356
{ca val 69}13.819 3.67 -3.126
{ca thr 70}13.435 1.078 -6.021
{ca asn 71}12.593 -1.939 -3.891
{ca gly 72}12.73 -2.638 -0.142
{ca ala 73}11.222 -3.759 3.093
{ca phe 74}8.553 -1.143 2.879
{ca thr 75}5.299 -3.128 3.334
{ca gly 76}2.576 -0.826 2.149
{ca glu 77}4.696 0.924 -0.479
{ca ile 78}5.024 1.091 -4.236
{ca ser 79}8.032 2.465 -6.091
{ca pro 80}8.297 4.7 -9.307
{ca gly 81}9.297 1.581 -11.206
{ca met 82}6.193 -0.314 -9.994
{ca ile 83}4.19 2.682 -11.274
{ca lys 84}6.024 2.817 -14.592
{ca asp 85}5.591 -0.978 -14.917
{ca cys 86}1.851 -0.429 -14.836
{ca gly 87}2.21 2.004 -17.723
{ca ala 88}1.609 5.033 -15.522
{ca thr 89}3.678 8.082 -16.058
{ca trp 90}2.978 10.623 -13.274
{ca val 91}3.12 10.569 -9.445
{ca val 92}1.128 13.032 -7.35
{ca leu 93}3.537 13.654 -4.384
{ca gly 94}3.543 15.895 -1.338
{ca his 95}-0.262 15.982 -1.389
{ca ser 96}-1.88 17.513 1.69
{ca glu 97}-3.527 14.373 2.838
{ca arg 98}-0.136 12.698 3.086
{ca arg 99}1.48 15.805 4.651
{ca his 100}-1.267 16.3 7.14
{ca val 101}-3.188 13.123 7.643
{ca phe 102}-0.174 10.862 7.086
{ca gly 103}2.786 12.791 8.529
{ca glu 104}4.842 13.018 5.207
{ca ser 105}7.662 15.229 6.085
{ca asp 106}9.186 17.863 3.662
{ca glu 107}12.608 16.228 3.49
{ca leu 108}11.024 12.906 2.745
{ca ile 109}8.75 14.331 -0.027
{ca gly 110}11.862 15.995 -1.711
{ca gln 111}13.683 12.631 -1.511
{ca lys 112}10.757 11.151 -3.477
{ca val 113}10.66 14.108 -5.951
{ca ala 114}14.368 13.482 -6.75
{ca his 115}13.843 9.762 -6.95
{ca ala 116}10.507 9.671 -8.99
{ca leu 117}12.146 12.124 -11.299
{ca ala 118}15.386 9.878 -11.481
{ca glu 119}13.025 7.082 -12.753
{ca gly 120}11.612 9.066 -15.642
{ca leu 121}8.191 9.604 -14.174
{ca gly 122}6.776 13.105 -14.102
{ca val 123}5.696 14.642 -10.723
{ca ile 124}2.767 16.934 -9.727
{ca ala 125}4.336 18.278 -6.442
{ca cys 126}1.931 19.804 -3.919
{ca ile 127}2.328 22.774 -1.495
{ca gly 128}-0.105 24.9 0.67
{ca glu 129}-0.494 26.666 4.039
{ca lys 130}-3.209 25.529 6.38
{ca leu 131}-5.805 27.952 7.845
{ca asp 132}-3.782 28.976 10.781
{ca glu 133}-0.786 30.036 8.583
{ca arg 134}-3.042 31.817 5.986
{ca glu 135}-4.306 33.895 8.855
{ca ala 136}-0.968 34.293 10.757
{ca gly 137}0.325 36.135 7.612
{ca ile 138}2.772 33.237 7.234
{ca thr 139}1.477 31.875 3.794
{ca glu 140}4.744 32.928 2.249
{ca lys 141}7.097 31.058 4.563
{ca val 142}5.31 27.759 4.379
{ca val 143}4.756 27.811 0.67
{ca phe 144}8.343 28.888 -0.019
{ca glu 145}9.753 26.336 2.381
{ca gln 146}7.821 23.724 0.724
{ca thr 147}8.665 24.697 -2.891
{ca lys 148}12.339 25.1 -1.801
{ca val 149}12.797 21.478 -0.849
{ca ile 150}11.023 20.264 -4.001
{ca ala 151}13.346 22.585 -5.901
{ca asp 152}16.439 21.182 -4.062
{ca asn 153}15.442 17.845 -5.711
{ca val 154}14.466 18.719 -9.278
{ca lys 155}17.16 18.396 -11.911
{ca asp 156}14.759 18.769 -14.828
{ca trp 157}11.856 21.009 -14.272
{ca ser 158}10.105 19.868 -17.472
{ca lys 159}9.082 16.735 -15.618
{ca val 160}7.264 18.578 -12.852
{ca val 161}4.201 20.749 -12.343
{ca leu 162}3.576 22.584 -9.069
{ca ala 163}0.101 22.543 -7.504
{ca tyr 164}-1.171 24.96 -5.055
{ca glu 165}-3.578 23.402 -2.686
{ca pro 166}-5.275 26.261 -0.652
{ca val 167}-5.341 23.882 2.219
{ca trp 168}-6.552 26.815 4.453
{ca ala 169}-9.749 26.972 2.433
{ca ile 170}-10.586 23.247 2.129
{ca gly 171}-12.729 21.841 5.028
{ca thr 172}-12.239 25.084 7.044
{ca gly 173}-15.083 27.444 6.419
{ca lys 174}-13.083 30.026 4.559
{ca thr 175}-13.028 30.318 0.748
{ca ala 176}-10.669 31.07 -2.091
{ca thr 177}-11.583 33.537 -4.651
{ca pro 178}-10.044 32.889 -8.108
{ca gln 179}-8.288 36.254 -7.532
{ca gln 180}-6.749 35.045 -4.291
{ca ala 181}-5.735 31.733 -5.856
{ca gln 182}-3.888 33.752 -8.534
{ca glu 183}-1.805 35.821 -6.009
{ca val 184}0. 32.808 -4.776
{ca his 185}0.36 31.569 -8.396
{ca glu 186}2.183 34.924 -8.787
{ca lys 187}4.369 34.506 -5.573
{ca leu 188}5.468 30.934 -6.541
{ca arg 189}6.29 32.072 -10.055
{ca gly 190}8.208 34.99 -8.607
{ca trp 191}9.961 32.536 -6.294
{ca leu 192}11.062 30.408 -9.269
{ca lys 193}12.835 33.361 -10.887
{ca thr 194}14.489 34.878 -7.732
{ca asn 195}15.486 31.501 -6.431
{ca val 196}16.137 29.102 -9.306
{ca ser 197}15.692 30.601 -12.754
{ca asp 198}13.208 32.537 -14.987
{ca ala 199}13.873 29.778 -17.445
{ca val 200}11.909 27.643 -15.016
{ca ala 201}9.089 30.135 -14.11
{ca gln 202}8.008 30.748 -17.725
{ca ser 203}8.05 27.04 -18.337
{ca thr 204}6.685 25.212 -15.192
{ca arg 205}2.909 24.838 -14.871
{ca ile 206}1.588 25.863 -11.47
{ca ile 207}-1.829 24.165 -11.213
{ca tyr 208}-4.529 24.893 -8.634
{ca gly 209}-5.832 22.229 -6.296
{ca gly 210}-8.822 23.956 -4.596
{ca ser 211}-12.491 23.468 -5.174
{ca val 212}-12.908 23.494 -8.967
{ca thr 213}-16.375 22.545 -10.281
{ca gly 214}-18.087 23.01 -13.636
{ca ala 215}-19.198 26.376 -12.488
{ca thr 216}-15.975 27.729 -11.091
{ca cys 217}-13.522 26.332 -13.654
{ca lys 218}-13.834 29.207 -16.245
{ca glu 219}-13.429 32.021 -13.646
{ca leu 220}-10.256 30.348 -12.376
{ca ala 221}-8.639 29.112 -15.75
{ca ser 222}-8.851 32.791 -16.768
{ca gln 223}-6.325 33.875 -14.093
{ca pro 224}-2.761 34.513 -15.468
{ca asp 225}-0.669 32.047 -13.659
{ca val 226}-3.399 29.277 -13.252
{ca asp 227}-2.169 26.624 -15.646
{ca gly 228}-4.709 24.042 -14.64
{ca phe 229}-6.337 22.109 -11.86
{ca leu 230}-5.658 18.954 -9.622
{ca val 231}-9.375 18.306 -9.249
{ca gly 232}-10.788 16.27 -6.358
{ca gly 233}-14.298 14.87 -6.327
{ca ala 234}-15.659 16.778 -9.34
{ca ser 235}-13.321 14.381 -11.189
{ca leu 236}-15.228 11.274 -10.293
{ca lys 237}-18.079 12.776 -12.425
{ca pro 238}-18.671 13.949 -16.139
{ca glu 239}-18.148 17.465 -14.882
{ca phe 240}-14.422 16.697 -15.225
{ca val 241}-15.101 16.929 -18.999
{ca asp 242}-16.322 20.462 -18.505
{ca ile 243}-13.222 21.278 -16.397
{ca ile 244}-10.966 19.831 -19.174
{ca asn 245}-12.718 22.185 -21.538
{ca ala 246}-12.406 25.131 -19.276
{ca lys 247}-10.004 26.9 -21.706
{ca gln 248}-12.293 26.553 -24.677
@subgroup {Flex loop} nobutton
@vectorlist {loop} nobutton color=orange master= {Flex. Loop}
{ca trp 168}P -6.552 26.815 4.453
{ca ala 169}-9.749 26.972 2.433
{ca ile 170}-10.586 23.247 2.129
{ca gly 171}-12.729 21.841 5.028
{ca thr 172}-12.239 25.084 7.044
{ca gly 173}-15.083 27.444 6.419
{ca lys 174}-13.083 30.026 4.559
{ca thr 175}-13.028 30.318 0.748
@subgroup {N,C-termini} nobutton
@labellist {Labels} nobutton color=white master= {Labels}
{ N-term}P 9.861 30.934 -21.969
{ C-term}P -9.988 26.559 -23.954
@group {TIM-sub 2} animate
@subgroup {Calphas} dominant
@vectorlist {ca} color= skyblue 
{ca ala 301}P 8.861 24.934 -24.969
{ca ala 301}8.861 24.934 -24.969
{ca pro 302}6.331 27.766 -26.06
{ca ser 303}3.386 28.64 -23.738
{ca arg 304}2.311 26.673 -20.685
{ca lys 305}0.181 23.809 -21.876
{ca phe 306}-3.029 23.556 -19.738
{ca phe 307}-3.003 20.807 -17.127
{ca val 308}-5.94 19.117 -15.503
{ca gly 309}-5.187 16.147 -13.4
{ca gly 310}-7.955 14.286 -11.552
{ca asn 311}-7.165 12.524 -8.256
{ca trp 312}-9.815 9.87 -7.46
{ca lys 313}-8.418 9.394 -3.875
{ca met 314}-9.603 6.097 -2.277
{ca asn 315}-12.862 6.047 -4.169
{ca gly 316}-14.283 3.47 -6.519
{ca arg 317}-14.407 -0.036 -7.604
{ca lys 318}-13.858 -1.442 -11.117
{ca gln 319}-17.607 -0.909 -12.063
{ca ser 320}-17.883 2.738 -11.127
{ca leu 321}-14.311 3.119 -12.506
{ca gly 322}-14.981 1.223 -15.659
{ca glu 323}-18.043 3.442 -16.246
{ca leu 324}-16.141 6.759 -15.51
{ca ile 325}-13.418 5.518 -17.832
{ca gly 326}-16.272 5.28 -20.426
{ca thr 327}-17.409 8.94 -19.895
{ca leu 328}-13.751 10.154 -20.246
{ca asn 329}-12.813 7.969 -23.122
{ca ala 330}-15.768 9.736 -24.859
{ca ala 331}-15.518 13.333 -23.693
{ca lys 332}-13.898 15.85 -26.145
{ca val 333}-10.462 16.553 -24.947
{ca pro 334}-8.975 19.758 -26.451
{ca ala 335}-5.228 19.56 -27.471
{ca asp 336}-5.298 22.665 -25.356
{ca thr 337}-5.11 20.287 -22.546
{ca glu 338}-2.959 17.587 -21.049
{ca val 339}-5.079 15.43 -18.768
{ca val 340}-3.79 12.96 -16.19
{ca cys 341}-5.847 10.775 -13.898
{ca ala 342}-4.744 9.414 -10.527
{ca pro 343}-6.767 6.087 -9.92
{ca pro 344}-6.591 4.468 -6.377
{ca thr 345}-3.433 2.4 -6.267
{ca ala 346}-5.012 -1.12 -6.396
{ca tyr 347}-6.218 -0.041 -9.92
{ca ile 348}-3.323 1.834 -11.709
{ca asp 349}-3.063 -1.038 -14.243
{ca phe 350}-6.844 -1.657 -14.74
{ca ala 351}-7.161 1.961 -15.444
{ca arg 352}-4.225 2.104 -17.76
{ca gln 353}-5.534 -0.888 -19.771
{ca lys 354}-8.952 0.735 -20.126
{ca leu 355}-8.224 4.451 -20.518
{ca asp 356}-7.651 6.206 -23.78
{ca pro 357}-3.886 6.783 -24.618
{ca lys 358}-4.641 10.471 -24.326
{ca ile 359}-5.41 10.506 -20.673
{ca ala 360}-2.2 9.847 -18.725
{ca val 361}-2.399 7.53 -15.637
{ca ala 362}-0.878 8.893 -12.436
{ca ala 363}-0.253 6.965 -9.114
{ca gln 364}-1.257 8.692 -5.847
{ca asn 365}1.942 8.305 -3.878
{ca cys 366}5.171 6.148 -4.271
{ca tyr 367}8.304 5.431 -2.173
{ca lys 368}12.002 6.632 -2.258
{ca val 369}13.83 3.425 -3.383
{ca thr 370}13.339 1.225 -6.454
{ca asn 371}12.757 -1.948 -4.438
{ca gly 372}12.797 -2.788 -0.716
{ca ala 373}11.427 -4.049 2.384
{ca phe 374}8.563 -1.435 2.87
{ca thr 375}5.243 -3.228 3.1
{ca gly 376}2.296 -1.178 1.811
{ca glu 377}4.56 0.759 -0.578
{ca ile 378}4.909 1.001 -4.328
{ca ser 379}8.026 2.393 -6.141
{ca pro 380}8.345 4.545 -9.335
{ca gly 381}9.625 1.529 -11.412
{ca met 382}6.373 -0.326 -10.591
{ca ile 383}4.399 2.823 -11.536
{ca lys 384}6.278 2.853 -14.907
{ca asp 385}5.846 -0.943 -15.253
{ca cys 386}2.074 -0.559 -14.794
{ca gly 387}2.096 2.204 -17.494
{ca ala 388}1.456 5.31 -15.465
{ca thr 389}3.724 8.115 -16.355
{ca trp 390}3.093 10.368 -13.318
{ca val 391}2.957 10.315 -9.608
{ca val 392}1.191 12.786 -7.268
{ca leu 393}3.553 13.709 -4.405
{ca gly 394}3.244 15.837 -1.352
{ca his 395}-0.564 15.772 -1.522
{ca ser 396}-1.987 17.105 1.737
{ca glu 397}-3.495 13.859 3.003
{ca arg 398}-0.086 12.261 2.907
{ca arg 399}1.378 15.167 4.781
{ca his 400}-1.327 15.979 7.329
{ca val 401}-3.293 12.676 7.785
{ca phe 402}-0.314 10.384 7.303
{ca gly 403}2.591 12.69 8.358
{ca glu 404}4.864 12.764 5.202
{ca ser 405}7.53 15.199 5.908
{ca asp 406}9.063 17.49 3.402
{ca glu 407}12.346 15.501 3.586
{ca leu 408}10.284 12.389 2.604
{ca ile 409}8.661 14.334 -0.236
{ca gly 410}12.06 15.538 -1.326
{ca gln 411}13.419 12.076 -1.348
{ca lys 412}10.406 10.882 -3.344
{ca val 413}10.508 13.667 -5.9
{ca ala 414}14.193 13.002 -6.567
{ca his 415}13.761 9.288 -6.833
{ca ala 416}10.651 9.518 -9.023
{ca leu 417}12.416 11.869 -11.318
{ca ala 418}15.44 9.528 -11.521
{ca glu 419}12.975 6.99 -12.949
{ca gly 420}11.324 9.223 -15.459
{ca leu 421}7.881 9.594 -14.11
{ca gly 422}6.515 13.198 -14.042
{ca val 423}5.711 14.555 -10.526
{ca ile 424}2.876 16.848 -9.424
{ca ala 425}4.492 17.952 -6.275
{ca cys 426}1.88 19.435 -3.91
{ca ile 427}2.398 22.421 -1.513
{ca gly 428}-0.164 24.497 0.481
{ca glu 429}-0.986 26.146 3.765
{ca lys 430}-3.535 25.302 6.362
{ca leu 431}-5.892 27.82 8.023
{ca asp 432}-3.643 28.596 11.037
{ca glu 433}-1.065 29.877 8.511
{ca arg 434}-3.287 31.941 6.226
{ca glu 435}-4.528 33.353 9.526
{ca ala 436}-1.021 34.238 10.578
{ca gly 437}-0.559 35.471 6.977
{ca ile 438}2.606 33.28 6.884
{ca thr 439}1.371 31.776 3.682
{ca glu 440}4.524 33.201 2.02
{ca lys 441}6.952 31.317 4.23
{ca val 442}4.971 28.007 4.211
{ca val 443}4.391 27.848 0.469
{ca phe 444}8.019 29.09 -0.118
{ca glu 445}9.663 26.731 2.543
{ca gln 446}7.77 23.946 0.921
{ca thr 447}8.799 24.884 -2.667
{ca lys 448}12.525 25.251 -1.592
{ca val 449}12.484 21.578 -0.608
{ca ile 450}10.649 20.154 -3.696
{ca ala 451}12.851 22.483 -5.882
{ca asp 452}16.143 21.381 -4.145
{ca asn 453}15.443 17.771 -5.249
{ca val 454}14.324 18.763 -8.786
{ca lys 455}17.026 18.291 -11.177
{ca asp 456}15.085 18.637 -14.468
{ca trp 457}12.03 20.757 -14.307
{ca ser 458}10.577 19.459 -17.655
{ca lys 459}8.965 16.585 -15.972
{ca val 460}7.52 18.356 -12.827
{ca val 461}4.221 20.249 -12.158
{ca leu 462}3.549 22.328 -8.999
{ca ala 463}0.05 22.286 -7.539
{ca tyr 464}-0.89 24.927 -5.228
{ca glu 465}-3.459 23.42 -2.805
{ca pro 466}-4.55 25.95 0.048
{ca val 467}-5.528 23.117 2.488
{ca trp 468}-8.981 24.7 3.4
{ca ala 469}-10.105 24.428 -0.226
{ca ile 470}-9.888 20.691 -0.139
{ca gly 471}-13.377 19.262 0.249
{ca thr 472}-15.647 22.345 0.601
{ca gly 473}-16.647 24.948 -2.031
{ca lys 474}-14.432 27.036 0.264
{ca thr 475}-12.101 27.954 -2.511
{ca ala 476}-9.403 30.496 -2.885
{ca thr 477}-11.441 33. -4.99
{ca pro 478}-9.771 33.803 -8.4
{ca gln 479}-7.686 36.69 -6.977
{ca gln 480}-6.729 34.54 -3.919
{ca ala 481}-5.533 31.833 -6.252
{ca gln 482}-3.436 34.231 -8.357
{ca glu 483}-1.777 36.287 -5.48
{ca val 484}0.006 33.099 -4.454
{ca his 485}0.444 31.476 -7.95
{ca glu 486}2.191 34.661 -9.134
{ca lys 487}4.329 35.017 -5.919
{ca leu 488}5.504 31.478 -6.482
{ca arg 489}6.259 31.762 -10.208
{ca gly 490}8.279 34.823 -9.075
{ca trp 491}10.094 32.705 -6.331
{ca leu 492}11.094 30.271 -9.094
{ca lys 493}12.519 33.289 -11.015
{ca thr 494}14.545 34.622 -7.99
{ca asn 495}15.818 31.17 -7.189
{ca val 496}15.821 28.903 -10.194
{ca ser 497}15.847 30.407 -13.675
{ca asp 498}13.623 32.487 -15.883
{ca ala 499}13.181 29.546 -18.192
{ca val 500}11.926 27.328 -15.305
{ca ala 501}9.567 30.12 -14.044
{ca gln 502}8.424 30.794 -17.563
{ca ser 503}7.757 27.233 -18.485
{ca thr 504}6.612 25.601 -15.244
{ca arg 505}3.018 24.705 -14.891
{ca ile 506}1.542 25.791 -11.469
{ca ile 507}-1.924 24.137 -11.364
{ca tyr 508}-4.641 24.885 -8.836
{ca gly 509}-5.633 22.484 -6.226
{ca gly 510}-8.611 23.045 -4.113
{ca ser 511}-12.324 22.855 -4.876
{ca val 512}-12.549 23.271 -8.571
{ca thr 513}-16.178 22.736 -9.639
{ca gly 514}-17.809 23.014 -13.034
{ca ala 515}-18.802 26.554 -11.787
{ca thr 516}-15.554 27.759 -10.557
{ca cys 517}-13.419 26.381 -13.343
{ca lys 518}-13.54 29.305 -15.926
{ca glu 519}-13.149 32.295 -13.674
{ca leu 520}-10.145 30.438 -12.128
{ca ala 521}-8.416 29.415 -15.384
{ca ser 522}-8.57 33.164 -16.379
{ca gln 523}-5.787 34.076 -13.973
{ca pro 524}-2.516 34.495 -15.825
{ca asp 525}-0.582 32.153 -13.457
{ca val 526}-3.108 29.445 -12.811
{ca asp 527}-1.966 26.752 -15.263
{ca gly 528}-4.812 24.215 -14.986
{ca phe 529}-6.187 22.187 -12.029
{ca leu 530}-5.858 19.373 -9.544
{ca val 531}-9.427 18.125 -9.255
{ca gly 532}-10.452 16.253 -6.294
{ca gly 533}-14.076 15.006 -5.966
{ca ala 534}-15.375 16.769 -9.029
{ca ser 535}-13.168 14.5 -11.224
{ca leu 536}-15.261 11.605 -10.069
{ca lys 537}-18.445 13.372 -11.321
{ca pro 538}-19.065 14.052 -15.107
{ca glu 539}-18.638 17.82 -14.693
{ca phe 540}-14.936 16.886 -14.897
{ca val 541}-15.462 17.065 -18.614
{ca asp 542}-16.298 20.725 -18.307
{ca ile 543}-13.123 21.315 -16.239
{ca ile 544}-11.076 19.869 -19.196
{ca asn 545}-12.855 22.453 -21.409
{ca ala 546}-12.133 25.366 -19.125
{ca lys 547}-9.619 27.94 -20.474
{ca gln 548}-10.988 27.559 -23.954
@subgroup {2-PG} dominant
@vectorlist {ht} color= hotpink 
{p pga 549}P -10.829 18.605 -4.017
{p pga 549}-10.829 18.605 -4.017
{p pga 549}P -10.829 18.605 -4.017
{o14 pga 549}-10.741 19.562 -2.854
{p pga 549}P -10.829 18.605 -4.017
{o15 pga 549}-11.755 17.448 -3.758
{p pga 549}P -10.829 18.605 -4.017
{o16 pga 549}-10.892 19.155 -5.415
{p pga 549}P -10.829 18.605 -4.017
{o13 pga 549}-9.378 17.853 -3.94
{o13 pga 549}P -9.378 17.853 -3.94
{c12 pga 549}-8.117 18.404 -4.333
{c12 pga 549}P -8.117 18.404 -4.333
{c11 pga 549}-7.337 17.177 -4.359
{c11 pga 549}P -7.337 17.177 -4.359
{o11 pga 549}-7.373 16.2 -3.403
{c11 pga 549}P -7.337 17.177 -4.359
{o12 pga 549}-6.478 16.749 -5.316
@subgroup {Flex loop} nobutton
@vectorlist {loop} nobutton color=yellow master= {Flex. Loop}
{ca trp 468}P -8.981 24.7 3.4
{ca ala 469}-10.105 24.428 -0.226
{ca ile 470}-9.888 20.691 -0.139
{ca gly 471}-13.377 19.262 0.249
{ca thr 472}-15.647 22.345 0.601
{ca gly 473}-16.647 24.948 -2.031
{ca lys 474}-14.432 27.036 0.264
{ca thr 475}-12.101 27.954 -2.511
@subgroup {N,C-termini} nobutton
@labellist {Labels} nobutton color=white master= {Labels}
{ N-term}P 10.861 24.934 -24.969
{ C-term}P -9.988 27.559 -23.954
@kinemage 3 
@caption 
Close-up of the active site in subunit 2, with 2-PG bound (blue w/red oxygens).  Gly471,532,533, designated by gold labels, are backbone hydrogen bonded (brown lines) to the 2-PG phosphate.  The unusually-oriented carbonyl of Gly510 is highlighted in red.  Catalytic residues Lys313 & His395 (magenta) are hydrogen bonded to the 2-PG carboxylate; Glu465 is also shown.  The helix (532-537) that helps to stabilize the inhibitor phosphate is represented by a green ribbon.  View2 gives an excellent look through the phosphate binding helix, at the phosphate moiety.  Select View3, then turn on Phe540 (purple) and beta-strand 1 (res. 306-312) for a good look at the relative positions of Phe540, beta-strand 1, and the active site.  All mainchain atoms are bluetint; other sidechains can be turned on in cyan.
@onewidth 
@zoom 1.33
@zslab 190 
@center 7.651 -9.100 4.929 
@matrix 
-0.047298 0.145074 0.988290 0.847135 -0.518416 0.116642 0.529267 0.842732 -0.098377
@2zoom 1.26 
@2zslab 220 
@2center 9.439 -10.696 4.306 
@2matrix 
0.794449 0.605567 -0.046269 0.498323 -0.693508 -0.520307 -0.347168 0.390300 -0.852724 
@3zoom 1.20 
@3zslab 250 
@3center 9.439 -10.696 4.306 
@3matrix 
0.062229 0.134768 0.988922 0.852065 -0.523136 0.017675 0.519723 0.841525 -0.147385 
@group {Act site(2)} 
@subgroup {Main ch} dominant
@vectorlist {mc} color=bluetint 
{n lys 313}P 6.673 -7.25 0.274
{ca lys 313}7.118 -5.889 0.608
{c lys 313}7.198 -5.06 -0.677
{o lys 313}6.452 -5.363 -1.626
{c lys 313}P 7.198 -5.06 -0.677
{n met 314}8.015 -4.052 -0.865
{ca met 314}7.95 -3.298 -2.115
{c met 314}8.991 -3.873 -3.05
{o met 314}9.975 -3.226 -3.387
{n leu 393}P -1.984 -6.255 8.688
{n leu 393}-1.984 -6.255 8.688
{ca leu 393}-2.051 -4.994 9.403
{c leu 393}-1.1 -4.989 10.547
{o leu 393}-0.63 -6.009 11.
{c leu 393}P -1.1 -4.989 10.547
{n gly 394}-0.755 -3.809 10.987
{ca gly 394}0.199 -3.62 12.048
{c gly 394}1.583 -4.126 11.736
{o gly 394}2.341 -4.391 12.653
{c gly 394}P 1.583 -4.126 11.736
{n his 395}1.989 -4.325 10.499
{ca his 395}3.319 -4.826 10.218
{c his 395}4.251 -3.664 10.572
{o his 395}4.054 -2.491 10.227
{c his 395}P 4.251 -3.664 10.572
{n ser 396}5.301 -4.066 11.275
{ca ser 396}6.385 -3.214 11.772
{c ser 396}6.911 -2.008 10.976
{o ser 396}7.381 -0.997 11.528
{c ser 396}P 6.911 -2.008 10.976
{n glu 397}6.92 -2.109 9.658
{ca glu 397}7.352 -1.013 8.834
{c glu 397}6.349 0.11 8.887
{o glu 397}6.719 1.267 8.985
{n glu 465}P 6.052 -10.885 15.505
{n glu 465}6.052 -10.885 15.505
{ca glu 465}7.268 -10.475 14.801
{c glu 465}8.223 -9.812 15.824
{o glu 465}8.002 -8.618 16.097
{n ala 469}P 14.338 -9.648 14.416
{n ala 469}14.338 -9.648 14.416
{ca ala 469}14.343 -10.768 13.499
{c ala 469}13.876 -10.404 12.14
{o ala 469}13.81 -11.299 11.3
{c ala 469}P 13.876 -10.404 12.14
{n ile 470}13.509 -9.165 11.882
{ca ile 470}13.176 -8.796 10.537
{c ile 470}14.49 -8.515 9.859
{o ile 470}15.268 -7.727 10.407
{c ile 470}P 14.49 -8.515 9.859
{n gly 471}14.769 -9.162 8.721
{ca gly 471}15.909 -8.781 7.911
{c gly 471}17.272 -9.298 8.302
{o gly 471}18.173 -8.941 7.552
{c gly 471}P 17.272 -9.298 8.302
{n thr 472}17.523 -10.07 9.35
{ca thr 472}18.833 -10.663 9.553
{c thr 472}18.542 -12.076 9.973
{o thr 472}17.526 -12.281 10.623
{c thr 472}P 18.542 -12.076 9.973
{n gly 473}19.413 -13.069 9.794
{ca gly 473}19.179 -14.394 10.368
{c gly 473}19.12 -14.345 11.905
{o gly 473}19.162 -15.375 12.574
{n tyr 508}P 4.672 -17.15 13.106
{n tyr 508}4.672 -17.15 13.106
{ca tyr 508}5.892 -16.491 13.451
{c tyr 508}6.47 -15.718 12.301
{o tyr 508}6.74 -16.198 11.204
{c tyr 508}P 6.47 -15.718 12.301
{n gly 509}6.705 -14.499 12.71
{ca gly 509}7.273 -13.453 11.896
{c gly 509}8.646 -13.086 12.433
{o gly 509}8.911 -12.79 13.603
{c gly 509}P 8.646 -13.086 12.433
{n gly 510}9.527 -13.103 11.476
{ca gly 510}10.914 -12.851 11.725
{c gly 510}11.598 -13.57 10.584
{o gly 510}10.901 -13.845 9.565
{c gly 510}P 11.598 -13.57 10.584
{n ser 511}12.892 -13.938 10.764
{ca ser 511}13.645 -14.456 9.635
{c ser 511}13.58 -15.944 9.432
{o ser 511}14.483 -16.73 9.715
{c ser 511}P 13.58 -15.944 9.432
{n val 512}12.448 -16.36 8.898
{ca val 512}12.248 -17.76 8.635
{c val 512}13.11 -18.02 7.405
{o val 512}13.118 -17.21 6.467
{n gly 532}P 9.232 -13.017 5.236
{n gly 532}9.232 -13.017 5.236
{ca gly 532}9.602 -11.835 4.547
{c gly 532}10.368 -12.162 3.28
{o gly 532}9.789 -12.76 2.387
{c gly 532}P 10.368 -12.162 3.28
{n gly 533}11.704 -11.932 3.232
{ca gly 533}12.471 -11.998 1.99
{c gly 533}12.706 -13.403 1.46
{o gly 533}13.187 -13.578 0.338
{c gly 533}P 12.706 -13.403 1.46
{n ala 534}12.409 -14.411 2.255
{ca ala 534}12.641 -15.756 1.83
{c ala 534}11.51 -16.194 0.934
{o ala 534}11.726 -17.121 0.158
{c ala 534}P 11.51 -16.194 0.934
{n ser 535}10.342 -15.511 0.998
{ca ser 535}9.145 -15.808 0.215
{c ser 535}9.259 -15.388 -1.252
{o ser 535}8.411 -15.727 -2.109
{c ser 535}P 9.259 -15.388 -1.252
{n leu 536}10.235 -14.482 -1.433
{ca leu 536}10.649 -14.039 -2.735
{c leu 536}11.647 -15.006 -3.35
{o leu 536}11.773 -15.011 -4.578
{c leu 536}11.647 -15.006 -3.35
{n lys 537}12.341 -15.859 -2.58
{ca lys 537}13.247 -16.854 -3.134
{c lys 537}12.493 -18.177 -3.16
{o lys 537}11.615 -18.422 -2.333
@subgroup {Side ch}
@labellist {Gly} color=gold
{  G471}P 15.909 -8.781 7.911
{ G510}P 10.901 -13.845 8.065
{ G532}P 9.232 -15.517 5.236
{  G533}P 12.471 -11.998 1.99
@vectorlist {G510, c=o} color=red
{c gly 510}P 11.598 -13.57 10.584
{o gly 510}10.901 -13.845 9.565
@vectorlist {K313,H395,E465} color=magenta
{ca lys 313}P 7.118 -5.889 0.608
{cb lys 313}8.461 -6.023 1.379
{cg lys 313}8.38 -7.251 2.32
{cd lys 313}9.358 -7.519 3.437
{ce lys 313}8.955 -6.64 4.631
{nz lys 313}9.894 -6.563 5.759
{ca his 395}P 3.319 -4.826 10.218
{cb his 395}3.433 -5.225 8.727
{cg his 395}4.733 -5.924 8.417
{cd2 his 395}4.776 -7.262 8.123
{ne2 his 395}6.049 -7.537 8.035
{ce1 his 395}6.797 -6.493 8.253
{cg his 395}P 4.733 -5.924 8.417
{nd1 his 395}6.004 -5.463 8.467
{ce1 his 395}6.797 -6.493 8.253
{ne2 his 395}6.049 -7.537 8.035
{ne2 his 395}P 6.049 -7.537 8.035
{ce1 his 395}6.797 -6.493 8.253
{ca glu 465}P 7.268 -10.475 14.801
{cb glu 465}6.953 -9.446 13.667
{cg glu 465}5.997 -9.842 12.527
{cd glu 465}5.855 -8.832 11.352
{oe1 glu 465}5.622 -7.625 11.567
{cd glu 465}P 5.855 -8.832 11.352
{oe2 glu 465}5.977 -9.29 10.208
@vectorlist {Phe540} off color=purple
{ca phe 540}P 9.601 -20.508 0.154
{cb phe 540}8.911 -19.437 -0.685
{cg phe 540}7.589 -18.999 -0.083
{cd1 phe 540}7.492 -18.681 1.282
{ce1 phe 540}6.252 -18.302 1.794
{cz phe 540}5.131 -18.242 0.963
{cg phe 540}P 7.589 -18.999 -0.083
{cd2 phe 540}6.47 -18.934 -0.915
{ce2 phe 540}5.24 -18.555 -0.383
{cz phe 540}5.131 -18.242 0.963
@vectorlist {other} off color= cyan 
{ca met 314}P 7.95 -3.298 -2.115
{cb met 314}8.214 -1.869 -1.74
{cg met 314}8.339 -0.79 -2.767
{sd met 314}8.797 0.646 -1.802
{ce met 314}10.497 0.92 -2.217
{ca leu 393}P -2.051 -4.994 9.403
{cb leu 393}-3.437 -4.689 9.972
{cg leu 393}-4.603 -4.413 9.072
{cd1 leu 393}-5.819 -4.59 9.897
{cg leu 393}P -4.603 -4.413 9.072
{cd2 leu 393}-4.439 -3.075 8.375
{ca ser 396}P 6.385 -3.214 11.772
{cb ser 396}7.522 -4.161 12.069
{og ser 396}7.491 -5.193 11.07
{ca glu 397}P 7.352 -1.013 8.834
{cb glu 397}7.511 -1.532 7.449
{cg glu 397}8.907 -2.049 7.372
{cd glu 397}8.989 -3.371 6.663
{oe1 glu 397}8.19 -3.606 5.755
{cd glu 397}P 8.989 -3.371 6.663
{oe2 glu 397}9.879 -4.143 7.044
{ca ala 469}P 14.343 -10.768 13.499
{cb ala 469}13.46 -11.929 13.965
{ca ile 470}P 13.176 -8.796 10.537
{cb ile 470}12.335 -7.562 10.501
{cg2 ile 470}12.21 -7.017 9.07
{cb ile 470}P 12.335 -7.562 10.501
{cg1 ile 470}10.982 -7.912 11.089
{cd1 ile 470}10.251 -6.606 11.348
{ca thr 472}P 18.833 -10.663 9.553
{cb thr 472}19.668 -10.042 10.712
{og1 thr 472}19.725 -8.646 10.443
{cb thr 472}P 19.668 -10.042 10.712
{cg2 thr 472}21.122 -10.602 10.833
{ca tyr 508}P 5.892 -16.491 13.451
{cb tyr 508}6.895 -17.508 13.951
{cg tyr 508}8.228 -16.848 14.243
{cd1 tyr 508}9.311 -17.137 13.415
{ce1 tyr 508}10.515 -16.485 13.608
{cz tyr 508}10.612 -15.555 14.638
{oh tyr 508}11.819 -14.922 14.817
{cg tyr 508}P 8.228 -16.848 14.243
{cd2 tyr 508}8.337 -15.918 15.272
{ce2 tyr 508}9.54 -15.26 15.479
{cz tyr 508}10.612 -15.555 14.638
{ca ser 511}P 13.645 -14.456 9.635
{cb ser 511}15.082 -14.015 9.758
{og ser 511}15.187 -12.61 9.61
{ca val 512}P 12.248 -17.76 8.635
{cb val 512}10.77 -18.009 8.356
{cg1 val 512}10.501 -19.467 8.569
{cb val 512}P 10.77 -18.009 8.356
{cg2 val 512}9.885 -17.211 9.263
{ca ala 534}P 12.641 -15.756 1.83
{cb ala 534}12.736 -16.616 3.061
{ca ser 535}P 9.145 -15.808 0.215
{cb ser 535}7.984 -15.094 0.818
{og ser 535}8.273 -13.735 0.627
{ca leu 536}P 10.649 -14.039 -2.735
{cb leu 536}11.262 -12.691 -2.632
{cg leu 536}10.254 -11.58 -2.782
{cd1 leu 536}10.749 -10.364 -1.987
{cg leu 536}P 10.254 -11.58 -2.782
{cd2 leu 536}10.026 -11.306 -4.273
{ca lys 537}P 13.247 -16.854 -3.134
{cb lys 537}14.443 -17.094 -2.281
{cg lys 537}15.049 -15.848 -1.75
{cd lys 537}15.922 -16.482 -0.711
{ce lys 537}16.642 -15.479 0.166
{nz lys 537}18.085 -15.702 0.181
@subgroup {Hel dipole} nobutton
@vectorlist {ribbon} nobutton color=green master= {Hel dipole}
{R1 gly 532}P 8.664 -13.95 5.665
{R1 gly 532}9.071 -13.35 5.438
{R1 gly 532}9.596 -12.73 5.092
{R1 gly 532}10.198 -12.183 4.663
{R1 gly 532}10.828 -11.809 4.2
{R2 gly 532}P 8.502 -13.932 5.49
{R2 gly 532}8.898 -13.349 5.25
{R2 gly 532}9.414 -12.758 4.894
{R2 gly 532}10.016 -12.244 4.457
{R2 gly 532}10.659 -11.897 3.985
{R3 gly 532}P 8.341 -13.914 5.315
{R3 gly 532}8.724 -13.348 5.062
{R3 gly 532}9.232 -12.785 4.697
{R3 gly 532}9.835 -12.305 4.252
{R3 gly 532}10.49 -11.985 3.77
{R4 gly 532}P 8.179 -13.896 5.14
{R4 gly 532}8.55 -13.347 4.874
{R4 gly 532}9.051 -12.813 4.499
{R4 gly 532}9.653 -12.365 4.046
{R4 gly 532}10.321 -12.073 3.555
{R5 gly 532}P 8.018 -13.878 4.965
{R5 gly 532}8.376 -13.347 4.686
{R5 gly 532}8.869 -12.841 4.302
{R5 gly 532}9.471 -12.426 3.84
{R5 gly 532}10.152 -12.161 3.34
{R1 gly 533}P 10.828 -11.809 4.2
{R1 gly 533}11.435 -11.706 3.754
{R1 gly 533}11.971 -11.939 3.365
{R1 gly 533}12.38 -12.443 3.035
{R1 gly 533}12.607 -13.119 2.76
{R2 gly 533}P 10.659 -11.897 3.985
{R2 gly 533}11.296 -11.807 3.525
{R2 gly 533}11.881 -12.032 3.116
{R2 gly 533}12.348 -12.516 2.767
{R2 gly 533}12.632 -13.171 2.479
{R3 gly 533}P 10.49 -11.985 3.77
{R3 gly 533}11.158 -11.907 3.297
{R3 gly 533}11.791 -12.124 2.868
{R3 gly 533}12.317 -12.588 2.499
{R3 gly 533}12.657 -13.223 2.198
{R4 gly 533}P 10.321 -12.073 3.555
{R4 gly 533}11.019 -12.008 3.068
{R4 gly 533}11.701 -12.217 2.62
{R4 gly 533}12.285 -12.66 2.231
{R4 gly 533}12.683 -13.275 1.917
{R5 gly 533}P 10.152 -12.161 3.34
{R5 gly 533}10.88 -12.108 2.839
{R5 gly 533}11.611 -12.309 2.372
{R5 gly 533}12.254 -12.732 1.964
{R5 gly 533}12.708 -13.327 1.636
{R1 ala 534}P 12.607 -13.119 2.76
{R1 ala 534}12.597 -13.867 2.534
{R1 ala 534}12.319 -14.593 2.344
{R1 ala 534}11.843 -15.215 2.144
{R1 ala 534}11.264 -15.655 1.879
{R2 ala 534}P 12.632 -13.171 2.479
{R2 ala 534}12.665 -13.911 2.254
{R2 ala 534}12.408 -14.648 2.081
{R2 ala 534}11.931 -15.296 1.911
{R2 ala 534}11.334 -15.764 1.68
{R3 ala 534}P 12.657 -13.223 2.198
{R3 ala 534}12.734 -13.954 1.973
{R3 ala 534}12.497 -14.704 1.819
{R3 ala 534}12.02 -15.376 1.678
{R3 ala 534}11.404 -15.873 1.482
{R4 ala 534}P 12.683 -13.275 1.917
{R4 ala 534}12.802 -13.998 1.692
{R4 ala 534}12.587 -14.759 1.556
{R4 ala 534}12.109 -15.457 1.446
{R4 ala 534}11.474 -15.982 1.283
{R5 ala 534}P 12.708 -13.327 1.636
{R5 ala 534}12.871 -14.042 1.411
{R5 ala 534}12.676 -14.815 1.293
{R5 ala 534}12.197 -15.538 1.213
{R5 ala 534}11.545 -16.091 1.085
{R1 ser 535}P 11.264 -15.655 1.879
{R1 ser 535}10.676 -15.837 1.497
{R1 ser 535}10.167 -15.72 0.963
{R1 ser 535}9.795 -15.411 0.329
{R1 ser 535}9.609 -15.057 -0.337
{R2 ser 535}P 11.334 -15.764 1.68
{R2 ser 535}10.714 -15.966 1.328
{R2 ser 535}10.163 -15.853 0.814
{R2 ser 535}9.747 -15.535 0.189
{R2 ser 535}9.526 -15.162 -0.472
{R3 ser 535}P 11.404 -15.873 1.482
{R3 ser 535}10.752 -16.096 1.159
{R3 ser 535}10.159 -15.987 0.664
{R3 ser 535}9.7 -15.66 0.05
{R3 ser 535}9.443 -15.268 -0.607
{R4 ser 535}P 11.474 -15.982 1.283
{R4 ser 535}10.789 -16.225 0.99
{R4 ser 535}10.155 -16.121 0.514
{R4 ser 535}9.652 -15.784 -0.09
{R4 ser 535}9.359 -15.373 -0.741
{R5 ser 535}P 11.545 -16.091 1.085
{R5 ser 535}10.827 -16.354 0.821
{R5 ser 535}10.15 -16.254 0.364
{R5 ser 535}9.605 -15.908 -0.23
{R5 ser 535}9.276 -15.479 -0.876
{R1 leu 536}P 9.609 -15.057 -0.337
{R1 leu 536}9.662 -14.802 -0.964
{R1 leu 536}9.975 -14.762 -1.495
{R1 leu 536}10.466 -14.934 -1.934
{R1 leu 536}11.026 -15.287 -2.296
{R2 leu 536}P 9.526 -15.162 -0.472
{R2 leu 536}9.559 -14.884 -1.096
{R2 leu 536}9.875 -14.82 -1.623
{R2 leu 536}10.387 -14.97 -2.056
{R2 leu 536}10.978 -15.304 -2.412
{R3 leu 536}P 9.443 -15.268 -0.607
{R3 leu 536}9.456 -14.966 -1.227
{R3 leu 536}9.776 -14.877 -1.751
{R3 leu 536}10.309 -15.005 -2.179
{R3 leu 536}10.93 -15.32 -2.528
{R4 leu 536}P 9.359 -15.373 -0.741
{R4 leu 536}9.353 -15.048 -1.359
{R4 leu 536}9.676 -14.935 -1.879
{R4 leu 536}10.23 -15.041 -2.301
{R4 leu 536}10.882 -15.337 -2.644
{R5 leu 536}P 9.276 -15.479 -0.876
{R5 leu 536}9.251 -15.13 -1.491
{R5 leu 536}9.577 -14.993 -2.007
{R5 leu 536}10.152 -15.076 -2.424
{R5 leu 536}10.834 -15.354 -2.761
{R1 lys 537}P 10.969 -15.313 -2.34
{R1 lys 537}11.514 -15.802 -2.621
{R1 lys 537}11.918 -16.411 -2.863
{R1 lys 537}12.178 -17.103 -3.08
{R1 lys 537}12.314 -17.841 -3.278
{R2 lys 537}P 10.949 -15.316 -2.433
{R2 lys 537}11.513 -15.798 -2.718
{R2 lys 537}11.937 -16.404 -2.961
{R2 lys 537}12.215 -17.096 -3.174
{R2 lys 537}12.366 -17.836 -3.367
{R3 lys 537}P 10.929 -15.319 -2.527
{R3 lys 537}11.513 -15.794 -2.816
{R3 lys 537}11.956 -16.397 -3.058
{R3 lys 537}12.252 -17.09 -3.268
{R3 lys 537}12.419 -17.832 -3.457
{R4 lys 537}P 10.909 -15.322 -2.62
{R4 lys 537}11.512 -15.79 -2.913
{R4 lys 537}11.975 -16.39 -3.155
{R4 lys 537}12.289 -17.083 -3.362
{R4 lys 537}12.471 -17.827 -3.546
{R5 lys 537}P 10.889 -15.325 -2.714
{R5 lys 537}11.512 -15.786 -3.011
{R5 lys 537}11.994 -16.383 -3.253
{R5 lys 537}12.326 -17.076 -3.456
{R5 lys 537}12.524 -17.822 -3.635
@subgroup {b-strand 1} nobutton
@vectorlist {mc} nobutton color=bluetint master= {B-strand 1} off
{n phe 306}P -2.111 -25.068 9.513
{ca phe 306}-0.853 -24.331 9.418
{c phe 306}-0.964 -23.176 8.394
{o phe 306}-1.605 -23.265 7.33
{c phe 306}P -0.964 -23.176 8.394
{n phe 307}-0.328 -22.059 8.754
{ca phe 307}-0.426 -20.827 8.035
{c phe 307}0.924 -20.347 7.602
{o phe 307}1.828 -20.164 8.413
{c phe 307}P 0.924 -20.347 7.602
{n val 308}1.121 -20.159 6.306
{ca val 308}2.338 -19.509 5.857
{c val 308}1.893 -18.426 4.899
{o val 308}1.218 -18.681 3.916
{c val 308}P 1.893 -18.426 4.899
{n gly 309}2.16 -17.197 5.294
{ca gly 309}1.856 -16.104 4.449
{c gly 309}3.171 -15.544 3.951
{o gly 309}4.109 -15.44 4.737
{c gly 309}P 3.171 -15.544 3.951
{n gly 310}3.327 -15.144 2.709
{ca gly 310}4.534 -14.468 2.282
{c gly 310}4.341 -13.005 1.822
{o gly 310}3.65 -12.674 0.843
{c gly 310}P 4.341 -13.005 1.822
{n asn 311}4.985 -12.096 2.529
{ca asn 311}4.901 -10.667 2.289
{c asn 311}6.036 -10.268 1.339
{o asn 311}7.224 -10.392 1.692
{c asn 311}P 6.036 -10.268 1.339
{n trp 312}5.73 -9.825 0.104
{ca trp 312}6.777 -9.472 -0.833
{c trp 312}7.257 -8.019 -0.654
{o trp 312}8.236 -7.557 -1.257
{c trp 312}P 7.257 -8.019 -0.654
{n lys 313}6.673 -7.25 0.274
@vectorlist {sc} nobutton color=cyan master= {B-strand 1} off
{ca phe 306}P -0.853 -24.331 9.418
{cb phe 306}0.201 -25.359 9.055
{cg phe 306}1.7 -25.013 9.085
{cd1 phe 306}2.364 -24.853 10.31
{ce1 phe 306}3.721 -24.607 10.35
{cz phe 306}4.423 -24.511 9.159
{cg phe 306}P 1.7 -25.013 9.085
{cd2 phe 306}2.419 -24.915 7.879
{ce2 phe 306}3.785 -24.658 7.931
{cz phe 306}4.423 -24.511 9.159
{ca phe 307}P -0.426 -20.827 8.035
{cb phe 307}-1.005 -19.822 8.925
{cg phe 307}-1.689 -18.686 8.182
{cd1 phe 307}-2.939 -18.87 7.592
{ce1 phe 307}-3.626 -17.788 7.094
{cz phe 307}-3.066 -16.521 7.173
{cg phe 307}P -1.689 -18.686 8.182
{cd2 phe 307}-1.135 -17.41 8.231
{ce2 phe 307}-1.818 -16.32 7.731
{cz phe 307}-3.066 -16.521 7.173
{ca val 308}P 2.338 -19.509 5.857
{cb val 308}3.38 -20.569 5.219
{cg1 val 308}2.691 -21.675 4.542
{cb val 308}P 3.38 -20.569 5.219
{cg2 val 308}4.295 -19.906 4.204
{ca asn 311}P 4.901 -10.667 2.289
{cb asn 311}5.01 -10.042 3.649
{cg asn 311}5.105 -8.554 3.74
{od1 asn 311}4.912 -7.762 2.809
{cg asn 311}P 5.105 -8.554 3.74
{nd2 asn 311}5.421 -8.13 4.946
{ca trp 312}P 6.777 -9.472 -0.833
{cb trp 312}6.273 -9.709 -2.249
{cg trp 312}5.799 -11.134 -2.562
{cd2 trp 312}5.024 -11.476 -3.637
{ce2 trp 312}4.812 -12.842 -3.412
{ne1 trp 312}5.441 -13.226 -2.305
{cd2 trp 312}P 5.024 -11.476 -3.637
{ce3 trp 312}4.479 -10.838 -4.748
{cz3 trp 312}3.711 -11.591 -5.621
{ch2 trp 312}3.485 -12.961 -5.407
{cg trp 312}P 5.799 -11.134 -2.562
{cd1 trp 312}6.06 -12.21 -1.758
{ne1 trp 312}5.441 -13.226 -2.305
{ce2 trp 312}P 4.812 -12.842 -3.412
{cz2 trp 312}4.035 -13.603 -4.295
{ch2 trp 312}3.485 -12.961 -5.407
@subgroup {2-PG} dominant
@vectorlist {2-PG} color= blue 
{p pga 549}P 11.614 -11.229 7.085
{p pga 549}11.614 -11.229 7.085
{p pga 549}P 11.614 -11.229 7.085
{o14 pga 549}12.337 -10.718 8.307
{p pga 549}P 11.614 -11.229 7.085
{o15 pga 549}12.198 -10.714 5.798
{p pga 549}P 11.614 -11.229 7.085
{o16 pga 549}11.174 -12.666 7.042
{p pga 549}P 11.614 -11.229 7.085
{o13 pga 549}10.218 -10.377 7.144
{o13 pga 549}P 10.218 -10.377 7.144
{c12 pga 549}9.123 -10.608 8.037
{c12 pga 549}P 9.123 -10.608 8.037
{c11 pga 549}8.116 -9.801 7.367
{c11 pga 549}P 8.116 -9.801 7.367
{o11 pga 549}8.319 -8.546 6.864
{c11 pga 549}P 8.116 -9.801 7.367
{o12 pga 549}6.833 -10.129 7.08
@dotlist {O} color=red
{o11 pga 549}P 8.319 -8.546 6.864
{o12 pga 549}P 6.833 -10.129 7.08
{o13 pga 549}P 10.218 -10.377 7.144
{o14 pga 549}P 12.337 -10.718 8.307
{o15 pga 549}P 12.198 -10.714 5.798
{o16 pga 549}P 11.174 -12.666 7.042
@subgroup {Hbonds} dominant
@vectorlist {hb} color=brown 
{ne2 his 395}P U 6.628 -7.794 7.737
{o11 pga 549}U 7.74 -8.289 7.162
{o11 pga 549}P U 8.718 -8.044 6.584
{nz lys 313}U 9.495 -7.065 6.039
{ca gly 471}P U 15.358 -8.965 8.302
{n gly 471}U 15.32 -8.978 8.33
{o14 pga 549}P U 12.921 -10.345 8.406
{n gly 471}U 14.185 -9.535 8.622
{n gly 532}P U 9.74 -12.925 5.709
{o16 pga 549}U 10.666 -12.758 6.569
{n gly 533}P U 11.824 -11.636 3.855
{o15 pga 549}U 12.078 -11.01 5.175
<end of file>