USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 314 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 34 THR OG1 : rot 180:sc= -0.548 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.2: A 33 SER OG : rot 180:sc= 0.0079 USER MOD Set 3.1: A 30 SER OG : rot 180:sc= 0 USER MOD Set 3.2: A 32 GLN : amide:sc= 0 K(o=0,f=-0.86) USER MOD Single : A 1 CYS N :NH3+ -116:sc= 0.0883 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.69 F(o=-4.6!,f=-1.7) USER MOD Single : A 10 LYS NZ :NH3+ -161:sc=-0.00598 (180deg=-0.205) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 173:sc= -10.7! (180deg=-11.3!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 30:sc= 0 USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= -3.26! C(o=-3.3!,f=-3.7!) USER MOD Single : A 28 GLN : amide:sc= -8.51! C(o=-8.5!,f=-13!) USER MOD Single : A 40 LYS NZ :NH3+ 154:sc= -0.0452 (180deg=-0.952) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.298 -0.213 -0.012 1.00 1.00 N ATOM 2 CA CYS A 1 2.108 -0.182 -1.263 1.00 1.00 C ATOM 3 C CYS A 1 3.564 0.111 -0.932 1.00 1.00 C ATOM 4 O CYS A 1 3.889 0.498 0.190 1.00 1.00 O ATOM 5 CB CYS A 1 1.585 0.883 -2.223 1.00 1.00 C ATOM 6 SG CYS A 1 2.092 0.588 -3.924 1.00 1.00 S ATOM 0 H1 CYS A 1 0.912 -1.169 0.128 1.00 1.00 H new ATOM 0 H2 CYS A 1 1.900 0.040 0.798 1.00 1.00 H new ATOM 0 H3 CYS A 1 0.516 0.468 -0.088 1.00 1.00 H new ATOM 0 HA CYS A 1 2.029 -1.157 -1.743 1.00 1.00 H new ATOM 0 HB2 CYS A 1 0.497 0.911 -2.172 1.00 1.00 H new ATOM 0 HB3 CYS A 1 1.944 1.862 -1.905 1.00 1.00 H new ATOM 13 N ALA A 2 4.435 -0.067 -1.917 1.00 1.00 N ATOM 14 CA ALA A 2 5.859 0.184 -1.736 1.00 1.00 C ATOM 15 C ALA A 2 6.403 0.982 -2.912 1.00 1.00 C ATOM 16 O ALA A 2 5.749 1.097 -3.949 1.00 1.00 O ATOM 17 CB ALA A 2 6.612 -1.136 -1.609 1.00 1.00 C ATOM 0 H ALA A 2 4.179 -0.385 -2.852 1.00 1.00 H new ATOM 0 HA ALA A 2 6.000 0.761 -0.822 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.675 -0.937 -1.474 1.00 1.00 H new ATOM 0 HB2 ALA A 2 6.234 -1.689 -0.749 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.465 -1.727 -2.513 1.00 1.00 H new ATOM 23 N LYS A 3 7.601 1.530 -2.749 1.00 1.00 N ATOM 24 CA LYS A 3 8.231 2.315 -3.804 1.00 1.00 C ATOM 25 C LYS A 3 9.334 1.506 -4.470 1.00 1.00 C ATOM 26 O LYS A 3 9.649 0.397 -4.039 1.00 1.00 O ATOM 27 CB LYS A 3 8.807 3.603 -3.222 1.00 1.00 C ATOM 28 CG LYS A 3 7.718 4.653 -3.019 1.00 1.00 C ATOM 29 CD LYS A 3 6.877 4.346 -1.783 1.00 1.00 C ATOM 30 CE LYS A 3 5.406 4.676 -2.020 1.00 1.00 C ATOM 31 NZ LYS A 3 5.040 5.988 -1.413 1.00 1.00 N ATOM 0 H LYS A 3 8.156 1.446 -1.897 1.00 1.00 H new ATOM 0 HA LYS A 3 7.480 2.569 -4.552 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.292 3.390 -2.269 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.574 3.995 -3.889 1.00 1.00 H new ATOM 0 HG2 LYS A 3 8.174 5.638 -2.916 1.00 1.00 H new ATOM 0 HG3 LYS A 3 7.076 4.689 -3.899 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.979 3.292 -1.523 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.249 4.921 -0.935 1.00 1.00 H new ATOM 0 HE2 LYS A 3 5.204 4.700 -3.091 1.00 1.00 H new ATOM 0 HE3 LYS A 3 4.782 3.890 -1.595 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 4.034 6.184 -1.591 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 5.210 5.956 -0.388 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 5.620 6.740 -1.837 1.00 1.00 H new ATOM 45 N LYS A 4 9.919 2.063 -5.525 1.00 1.00 N ATOM 46 CA LYS A 4 10.988 1.387 -6.250 1.00 1.00 C ATOM 47 C LYS A 4 12.226 1.261 -5.373 1.00 1.00 C ATOM 48 O LYS A 4 12.526 2.150 -4.574 1.00 1.00 O ATOM 49 CB LYS A 4 11.329 2.163 -7.519 1.00 1.00 C ATOM 50 CG LYS A 4 10.192 2.092 -8.533 1.00 1.00 C ATOM 51 CD LYS A 4 10.121 3.365 -9.372 1.00 1.00 C ATOM 52 CE LYS A 4 11.183 3.361 -10.469 1.00 1.00 C ATOM 53 NZ LYS A 4 10.563 3.442 -11.821 1.00 1.00 N ATOM 0 H LYS A 4 9.671 2.980 -5.897 1.00 1.00 H new ATOM 0 HA LYS A 4 10.647 0.388 -6.522 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.531 3.204 -7.268 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.240 1.759 -7.961 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.336 1.231 -9.185 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.246 1.943 -8.013 1.00 1.00 H new ATOM 0 HD2 LYS A 4 9.131 3.454 -9.820 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.260 4.235 -8.730 1.00 1.00 H new ATOM 0 HE2 LYS A 4 11.860 4.203 -10.326 1.00 1.00 H new ATOM 0 HE3 LYS A 4 11.782 2.454 -10.395 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 11.309 3.437 -12.546 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 9.936 2.625 -11.965 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 10.011 4.320 -11.898 1.00 1.00 H new ATOM 67 N ARG A 5 12.944 0.154 -5.525 1.00 1.00 N ATOM 68 CA ARG A 5 14.153 -0.090 -4.745 1.00 1.00 C ATOM 69 C ARG A 5 13.795 -0.552 -3.338 1.00 1.00 C ATOM 70 O ARG A 5 14.656 -0.617 -2.459 1.00 1.00 O ATOM 71 CB ARG A 5 14.994 1.182 -4.674 1.00 1.00 C ATOM 72 CG ARG A 5 15.116 1.842 -6.044 1.00 1.00 C ATOM 73 CD ARG A 5 14.437 3.209 -6.061 1.00 1.00 C ATOM 74 NE ARG A 5 15.279 4.183 -6.747 1.00 1.00 N ATOM 75 CZ ARG A 5 15.494 4.122 -8.057 1.00 1.00 C ATOM 76 NH1 ARG A 5 15.028 3.099 -8.761 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.174 5.084 -8.666 1.00 1.00 N ATOM 0 H ARG A 5 12.710 -0.590 -6.182 1.00 1.00 H new ATOM 0 HA ARG A 5 14.730 -0.874 -5.235 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.542 1.881 -3.970 1.00 1.00 H new ATOM 0 HB3 ARG A 5 15.987 0.943 -4.293 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.169 1.953 -6.305 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.666 1.200 -6.801 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.471 3.137 -6.561 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.244 3.540 -5.040 1.00 1.00 H new ATOM 0 HE ARG A 5 15.714 4.931 -6.207 1.00 1.00 H new ATOM 0 HH11 ARG A 5 14.504 2.357 -8.297 1.00 1.00 H new ATOM 0 HH12 ARG A 5 15.194 3.054 -9.766 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.533 5.873 -8.129 1.00 1.00 H new ATOM 0 HH22 ARG A 5 16.338 5.035 -9.672 1.00 1.00 H new ATOM 91 N ASN A 6 12.523 -0.873 -3.128 1.00 1.00 N ATOM 92 CA ASN A 6 12.052 -1.329 -1.827 1.00 1.00 C ATOM 93 C ASN A 6 12.133 -2.845 -1.739 1.00 1.00 C ATOM 94 O ASN A 6 11.523 -3.555 -2.539 1.00 1.00 O ATOM 95 CB ASN A 6 10.614 -0.871 -1.616 1.00 1.00 C ATOM 96 CG ASN A 6 10.578 0.611 -1.271 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.008 1.446 -2.209 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.169 0.994 -0.175 1.00 1.00 N flip ATOM 0 H ASN A 6 11.799 -0.825 -3.845 1.00 1.00 H new ATOM 0 HA ASN A 6 12.685 -0.901 -1.049 1.00 1.00 H new ATOM 0 HB2 ASN A 6 10.030 -1.056 -2.518 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.155 -1.449 -0.814 1.00 1.00 H new ATOM 0 HD21 ASN A 6 9.848 0.315 0.515 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.151 1.990 0.043 1.00 1.00 H new ATOM 105 N TRP A 7 12.889 -3.341 -0.766 1.00 1.00 N ATOM 106 CA TRP A 7 13.048 -4.778 -0.581 1.00 1.00 C ATOM 107 C TRP A 7 11.698 -5.433 -0.317 1.00 1.00 C ATOM 108 O TRP A 7 10.912 -4.956 0.502 1.00 1.00 O ATOM 109 CB TRP A 7 13.997 -5.058 0.575 1.00 1.00 C ATOM 110 CG TRP A 7 15.426 -5.150 0.134 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.889 -5.530 -1.098 1.00 1.00 C ATOM 112 CD2 TRP A 7 16.587 -4.854 0.929 1.00 1.00 C ATOM 113 NE1 TRP A 7 17.256 -5.478 -1.086 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.713 -5.070 0.128 1.00 1.00 C ATOM 115 CE3 TRP A 7 16.775 -4.426 2.240 1.00 1.00 C ATOM 116 CZ2 TRP A 7 19.001 -4.873 0.601 1.00 1.00 C ATOM 117 CZ3 TRP A 7 18.061 -4.225 2.724 1.00 1.00 C ATOM 118 CH2 TRP A 7 19.165 -4.447 1.910 1.00 1.00 C ATOM 0 H TRP A 7 13.401 -2.770 -0.094 1.00 1.00 H new ATOM 0 HA TRP A 7 13.469 -5.199 -1.494 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.900 -4.268 1.320 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.709 -5.991 1.060 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.277 -5.822 -1.939 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.852 -5.713 -1.880 1.00 1.00 H new ATOM 0 HE3 TRP A 7 15.923 -4.251 2.879 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.856 -5.047 -0.035 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 18.204 -3.893 3.742 1.00 1.00 H new ATOM 0 HH2 TRP A 7 20.159 -4.286 2.300 1.00 1.00 H new ATOM 129 N CYS A 8 11.438 -6.529 -1.020 1.00 1.00 N ATOM 130 CA CYS A 8 10.186 -7.267 -0.876 1.00 1.00 C ATOM 131 C CYS A 8 10.239 -8.181 0.344 1.00 1.00 C ATOM 132 O CYS A 8 9.902 -9.362 0.257 1.00 1.00 O ATOM 133 CB CYS A 8 9.937 -8.104 -2.129 1.00 1.00 C ATOM 134 SG CYS A 8 8.503 -7.546 -3.065 1.00 1.00 S ATOM 0 H CYS A 8 12.083 -6.930 -1.701 1.00 1.00 H new ATOM 0 HA CYS A 8 9.374 -6.552 -0.743 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.820 -8.066 -2.768 1.00 1.00 H new ATOM 0 HB3 CYS A 8 9.796 -9.146 -1.842 1.00 1.00 H new ATOM 139 N GLY A 9 10.664 -7.635 1.480 1.00 1.00 N ATOM 140 CA GLY A 9 10.759 -8.413 2.712 1.00 1.00 C ATOM 141 C GLY A 9 9.593 -9.386 2.825 1.00 1.00 C ATOM 142 O GLY A 9 9.640 -10.492 2.284 1.00 1.00 O ATOM 0 H GLY A 9 10.947 -6.660 1.573 1.00 1.00 H new ATOM 0 HA2 GLY A 9 11.700 -8.962 2.730 1.00 1.00 H new ATOM 0 HA3 GLY A 9 10.765 -7.743 3.572 1.00 1.00 H new ATOM 146 N LYS A 10 8.546 -8.967 3.526 1.00 1.00 N ATOM 147 CA LYS A 10 7.361 -9.799 3.706 1.00 1.00 C ATOM 148 C LYS A 10 6.122 -9.048 3.243 1.00 1.00 C ATOM 149 O LYS A 10 5.191 -8.825 4.017 1.00 1.00 O ATOM 150 CB LYS A 10 7.213 -10.195 5.172 1.00 1.00 C ATOM 151 CG LYS A 10 6.164 -11.291 5.345 1.00 1.00 C ATOM 152 CD LYS A 10 5.464 -11.177 6.696 1.00 1.00 C ATOM 153 CE LYS A 10 4.317 -10.171 6.641 1.00 1.00 C ATOM 154 NZ LYS A 10 4.673 -8.908 7.350 1.00 1.00 N ATOM 0 H LYS A 10 8.493 -8.055 3.980 1.00 1.00 H new ATOM 0 HA LYS A 10 7.473 -10.703 3.107 1.00 1.00 H new ATOM 0 HB2 LYS A 10 8.172 -10.542 5.556 1.00 1.00 H new ATOM 0 HB3 LYS A 10 6.931 -9.322 5.761 1.00 1.00 H new ATOM 0 HG2 LYS A 10 5.428 -11.223 4.544 1.00 1.00 H new ATOM 0 HG3 LYS A 10 6.638 -12.269 5.260 1.00 1.00 H new ATOM 0 HD2 LYS A 10 5.081 -12.153 6.993 1.00 1.00 H new ATOM 0 HD3 LYS A 10 6.183 -10.872 7.456 1.00 1.00 H new ATOM 0 HE2 LYS A 10 4.072 -9.951 5.602 1.00 1.00 H new ATOM 0 HE3 LYS A 10 3.426 -10.606 7.093 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 3.805 -8.383 7.580 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 5.184 -9.134 8.227 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 5.279 -8.325 6.738 1.00 1.00 H new ATOM 168 N THR A 11 6.117 -8.661 1.973 1.00 1.00 N ATOM 169 CA THR A 11 4.994 -7.934 1.397 1.00 1.00 C ATOM 170 C THR A 11 4.763 -8.380 -0.042 1.00 1.00 C ATOM 171 O THR A 11 5.706 -8.729 -0.754 1.00 1.00 O ATOM 172 CB THR A 11 5.266 -6.432 1.443 1.00 1.00 C ATOM 173 OG1 THR A 11 5.268 -5.979 2.788 1.00 1.00 O ATOM 174 CG2 THR A 11 4.222 -5.667 0.640 1.00 1.00 C ATOM 0 H THR A 11 6.881 -8.840 1.321 1.00 1.00 H new ATOM 0 HA THR A 11 4.098 -8.149 1.979 1.00 1.00 H new ATOM 0 HB THR A 11 6.245 -6.248 1.000 1.00 1.00 H new ATOM 0 HG1 THR A 11 5.445 -5.015 2.808 1.00 1.00 H new ATOM 0 HG21 THR A 11 4.437 -4.599 0.688 1.00 1.00 H new ATOM 0 HG22 THR A 11 4.249 -5.996 -0.399 1.00 1.00 H new ATOM 0 HG23 THR A 11 3.232 -5.857 1.056 1.00 1.00 H new ATOM 182 N GLU A 12 3.502 -8.371 -0.463 1.00 1.00 N ATOM 183 CA GLU A 12 3.144 -8.779 -1.817 1.00 1.00 C ATOM 184 C GLU A 12 2.312 -7.700 -2.497 1.00 1.00 C ATOM 185 O GLU A 12 1.135 -7.911 -2.793 1.00 1.00 O ATOM 186 CB GLU A 12 2.353 -10.085 -1.776 1.00 1.00 C ATOM 187 CG GLU A 12 3.215 -11.271 -2.195 1.00 1.00 C ATOM 188 CD GLU A 12 3.217 -12.334 -1.104 1.00 1.00 C ATOM 189 OE1 GLU A 12 3.055 -11.971 0.080 1.00 1.00 O ATOM 190 OE2 GLU A 12 3.379 -13.527 -1.435 1.00 1.00 O ATOM 0 H GLU A 12 2.711 -8.086 0.114 1.00 1.00 H new ATOM 0 HA GLU A 12 4.061 -8.928 -2.387 1.00 1.00 H new ATOM 0 HB2 GLU A 12 1.971 -10.249 -0.769 1.00 1.00 H new ATOM 0 HB3 GLU A 12 1.489 -10.010 -2.436 1.00 1.00 H new ATOM 0 HG2 GLU A 12 2.835 -11.695 -3.125 1.00 1.00 H new ATOM 0 HG3 GLU A 12 4.234 -10.938 -2.390 1.00 1.00 H new ATOM 197 N ASP A 13 2.922 -6.545 -2.749 1.00 1.00 N ATOM 198 CA ASP A 13 2.216 -5.446 -3.401 1.00 1.00 C ATOM 199 C ASP A 13 3.110 -4.218 -3.546 1.00 1.00 C ATOM 200 O ASP A 13 3.679 -3.731 -2.568 1.00 1.00 O ATOM 201 CB ASP A 13 0.973 -5.082 -2.594 1.00 1.00 C ATOM 202 CG ASP A 13 0.044 -4.204 -3.422 1.00 1.00 C ATOM 203 OD1 ASP A 13 -0.644 -4.741 -4.315 1.00 1.00 O ATOM 204 OD2 ASP A 13 0.007 -2.980 -3.177 1.00 1.00 O ATOM 0 H ASP A 13 3.895 -6.347 -2.514 1.00 1.00 H new ATOM 0 HA ASP A 13 1.927 -5.775 -4.399 1.00 1.00 H new ATOM 0 HB2 ASP A 13 0.451 -5.989 -2.288 1.00 1.00 H new ATOM 0 HB3 ASP A 13 1.263 -4.559 -1.683 1.00 1.00 H new ATOM 209 N CYS A 14 3.201 -3.708 -4.770 1.00 1.00 N ATOM 210 CA CYS A 14 3.993 -2.514 -5.061 1.00 1.00 C ATOM 211 C CYS A 14 3.116 -1.498 -5.776 1.00 1.00 C ATOM 212 O CYS A 14 1.942 -1.759 -6.039 1.00 1.00 O ATOM 213 CB CYS A 14 5.203 -2.858 -5.933 1.00 1.00 C ATOM 214 SG CYS A 14 6.255 -4.129 -5.209 1.00 1.00 S ATOM 0 H CYS A 14 2.732 -4.106 -5.584 1.00 1.00 H new ATOM 0 HA CYS A 14 4.359 -2.097 -4.123 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.856 -3.195 -6.910 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.793 -1.956 -6.098 1.00 1.00 H new ATOM 219 N CYS A 15 3.681 -0.340 -6.087 1.00 1.00 N ATOM 220 CA CYS A 15 2.934 0.711 -6.768 1.00 1.00 C ATOM 221 C CYS A 15 3.159 0.633 -8.273 1.00 1.00 C ATOM 222 O CYS A 15 4.171 1.108 -8.786 1.00 1.00 O ATOM 223 CB CYS A 15 3.361 2.072 -6.230 1.00 1.00 C ATOM 224 SG CYS A 15 2.661 2.405 -4.604 1.00 1.00 S ATOM 0 H CYS A 15 4.651 -0.104 -5.880 1.00 1.00 H new ATOM 0 HA CYS A 15 1.869 0.574 -6.578 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.449 2.114 -6.172 1.00 1.00 H new ATOM 0 HB3 CYS A 15 3.049 2.851 -6.926 1.00 1.00 H new ATOM 229 N CYS A 16 2.209 0.019 -8.975 1.00 1.00 N ATOM 230 CA CYS A 16 2.302 -0.136 -10.423 1.00 1.00 C ATOM 231 C CYS A 16 2.922 1.100 -11.058 1.00 1.00 C ATOM 232 O CYS A 16 2.760 2.216 -10.565 1.00 1.00 O ATOM 233 CB CYS A 16 0.920 -0.396 -11.023 1.00 1.00 C ATOM 234 SG CYS A 16 -0.363 0.656 -10.318 1.00 1.00 S ATOM 0 H CYS A 16 1.365 -0.379 -8.563 1.00 1.00 H new ATOM 0 HA CYS A 16 2.943 -0.992 -10.632 1.00 1.00 H new ATOM 0 HB2 CYS A 16 0.962 -0.236 -12.100 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.652 -1.441 -10.866 1.00 1.00 H new ATOM 239 N PRO A 17 3.645 0.904 -12.171 1.00 1.00 N ATOM 240 CA PRO A 17 3.841 -0.426 -12.762 1.00 1.00 C ATOM 241 C PRO A 17 4.852 -1.256 -11.980 1.00 1.00 C ATOM 242 O PRO A 17 5.197 -2.369 -12.376 1.00 1.00 O ATOM 243 CB PRO A 17 4.348 -0.133 -14.167 1.00 1.00 C ATOM 244 CG PRO A 17 4.974 1.222 -14.093 1.00 1.00 C ATOM 245 CD PRO A 17 4.327 1.955 -12.939 1.00 1.00 C ATOM 0 HA PRO A 17 2.924 -1.014 -12.754 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.072 -0.882 -14.487 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.532 -0.149 -14.890 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.050 1.140 -13.941 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.824 1.766 -15.026 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.069 2.472 -12.331 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.623 2.709 -13.292 1.00 1.00 H new ATOM 253 N MET A 18 5.323 -0.707 -10.864 1.00 1.00 N ATOM 254 CA MET A 18 6.291 -1.390 -10.021 1.00 1.00 C ATOM 255 C MET A 18 5.751 -2.745 -9.586 1.00 1.00 C ATOM 256 O MET A 18 4.634 -2.845 -9.077 1.00 1.00 O ATOM 257 CB MET A 18 6.593 -0.536 -8.796 1.00 1.00 C ATOM 258 CG MET A 18 7.304 0.756 -9.185 1.00 1.00 C ATOM 259 SD MET A 18 6.764 2.156 -8.192 1.00 1.00 S ATOM 260 CE MET A 18 6.766 1.423 -6.549 1.00 1.00 C ATOM 0 H MET A 18 5.046 0.214 -10.524 1.00 1.00 H new ATOM 0 HA MET A 18 7.208 -1.546 -10.590 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.664 -0.301 -8.276 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.214 -1.100 -8.100 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.380 0.625 -9.070 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.119 0.967 -10.238 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.574 2.196 -5.805 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.989 0.661 -6.489 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.737 0.967 -6.355 1.00 1.00 H new ATOM 270 N LYS A 19 6.549 -3.787 -9.787 1.00 1.00 N ATOM 271 CA LYS A 19 6.151 -5.139 -9.415 1.00 1.00 C ATOM 272 C LYS A 19 7.281 -5.836 -8.670 1.00 1.00 C ATOM 273 O LYS A 19 8.444 -5.744 -9.061 1.00 1.00 O ATOM 274 CB LYS A 19 5.784 -5.936 -10.663 1.00 1.00 C ATOM 275 CG LYS A 19 4.900 -7.131 -10.315 1.00 1.00 C ATOM 276 CD LYS A 19 5.206 -8.325 -11.214 1.00 1.00 C ATOM 277 CE LYS A 19 3.940 -8.854 -11.881 1.00 1.00 C ATOM 278 NZ LYS A 19 4.143 -9.054 -13.344 1.00 1.00 N ATOM 0 H LYS A 19 7.477 -3.721 -10.206 1.00 1.00 H new ATOM 0 HA LYS A 19 5.282 -5.080 -8.760 1.00 1.00 H new ATOM 0 HB2 LYS A 19 5.264 -5.290 -11.371 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.692 -6.283 -11.156 1.00 1.00 H new ATOM 0 HG2 LYS A 19 5.054 -7.409 -9.272 1.00 1.00 H new ATOM 0 HG3 LYS A 19 3.851 -6.853 -10.419 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.927 -8.033 -11.977 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.668 -9.117 -10.625 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.650 -9.798 -11.419 1.00 1.00 H new ATOM 0 HE3 LYS A 19 3.120 -8.154 -11.718 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 3.265 -9.414 -13.770 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 4.396 -8.148 -13.786 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 4.909 -9.740 -13.498 1.00 1.00 H new ATOM 292 N CYS A 20 6.931 -6.536 -7.596 1.00 1.00 N ATOM 293 CA CYS A 20 7.919 -7.254 -6.799 1.00 1.00 C ATOM 294 C CYS A 20 8.773 -8.135 -7.702 1.00 1.00 C ATOM 295 O CYS A 20 8.332 -9.193 -8.151 1.00 1.00 O ATOM 296 CB CYS A 20 7.218 -8.104 -5.744 1.00 1.00 C ATOM 297 SG CYS A 20 8.377 -8.863 -4.593 1.00 1.00 S ATOM 0 H CYS A 20 5.972 -6.621 -7.258 1.00 1.00 H new ATOM 0 HA CYS A 20 8.565 -6.533 -6.297 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.514 -7.483 -5.190 1.00 1.00 H new ATOM 0 HB3 CYS A 20 6.636 -8.883 -6.237 1.00 1.00 H new ATOM 302 N VAL A 21 9.994 -7.687 -7.973 1.00 1.00 N ATOM 303 CA VAL A 21 10.911 -8.427 -8.832 1.00 1.00 C ATOM 304 C VAL A 21 11.984 -9.118 -7.999 1.00 1.00 C ATOM 305 O VAL A 21 12.157 -8.818 -6.818 1.00 1.00 O ATOM 306 CB VAL A 21 11.555 -7.475 -9.836 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.521 -8.224 -10.749 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.483 -6.770 -10.663 1.00 1.00 C ATOM 0 H VAL A 21 10.372 -6.812 -7.609 1.00 1.00 H new ATOM 0 HA VAL A 21 10.351 -9.191 -9.371 1.00 1.00 H new ATOM 0 HB VAL A 21 12.119 -6.725 -9.282 1.00 1.00 H new ATOM 0 HG11 VAL A 21 12.968 -7.526 -11.456 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.305 -8.685 -10.149 1.00 1.00 H new ATOM 0 HG13 VAL A 21 11.980 -8.997 -11.295 1.00 1.00 H new ATOM 0 HG21 VAL A 21 10.958 -6.094 -11.374 1.00 1.00 H new ATOM 0 HG22 VAL A 21 9.895 -7.511 -11.204 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.830 -6.200 -10.002 1.00 1.00 H new ATOM 318 N TYR A 22 12.701 -10.048 -8.623 1.00 1.00 N ATOM 319 CA TYR A 22 13.757 -10.794 -7.946 1.00 1.00 C ATOM 320 C TYR A 22 15.124 -10.351 -8.451 1.00 1.00 C ATOM 321 O TYR A 22 15.239 -9.771 -9.531 1.00 1.00 O ATOM 322 CB TYR A 22 13.572 -12.287 -8.198 1.00 1.00 C ATOM 323 CG TYR A 22 14.611 -13.133 -7.505 1.00 1.00 C ATOM 324 CD1 TYR A 22 15.883 -13.247 -8.040 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.294 -13.797 -6.334 1.00 1.00 C ATOM 326 CE1 TYR A 22 16.835 -14.023 -7.402 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.248 -14.573 -5.697 1.00 1.00 C ATOM 328 CZ TYR A 22 16.513 -14.680 -6.234 1.00 1.00 C ATOM 329 OH TYR A 22 17.461 -15.451 -5.601 1.00 1.00 O ATOM 0 H TYR A 22 12.569 -10.304 -9.601 1.00 1.00 H new ATOM 0 HA TYR A 22 13.698 -10.597 -6.876 1.00 1.00 H new ATOM 0 HB2 TYR A 22 12.581 -12.587 -7.858 1.00 1.00 H new ATOM 0 HB3 TYR A 22 13.613 -12.477 -9.271 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.132 -12.730 -8.955 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.302 -13.710 -5.916 1.00 1.00 H new ATOM 0 HE1 TYR A 22 17.827 -14.113 -7.818 1.00 1.00 H new ATOM 0 HE2 TYR A 22 15.002 -15.092 -4.783 1.00 1.00 H new ATOM 0 HH TYR A 22 18.352 -15.084 -5.778 1.00 1.00 H new ATOM 339 N ALA A 23 16.161 -10.632 -7.669 1.00 1.00 N ATOM 340 CA ALA A 23 17.523 -10.268 -8.044 1.00 1.00 C ATOM 341 C ALA A 23 18.408 -11.516 -8.081 1.00 1.00 C ATOM 342 O ALA A 23 18.305 -12.325 -9.003 1.00 1.00 O ATOM 343 CB ALA A 23 18.078 -9.240 -7.061 1.00 1.00 C ATOM 0 H ALA A 23 16.084 -11.111 -6.772 1.00 1.00 H new ATOM 0 HA ALA A 23 17.514 -9.823 -9.039 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.095 -8.974 -7.348 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.452 -8.348 -7.075 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.084 -9.663 -6.057 1.00 1.00 H new ATOM 349 N TRP A 24 19.270 -11.676 -7.077 1.00 1.00 N ATOM 350 CA TRP A 24 20.157 -12.834 -7.005 1.00 1.00 C ATOM 351 C TRP A 24 20.762 -12.938 -5.612 1.00 1.00 C ATOM 352 O TRP A 24 20.407 -13.826 -4.836 1.00 1.00 O ATOM 353 CB TRP A 24 21.262 -12.732 -8.056 1.00 1.00 C ATOM 354 CG TRP A 24 21.620 -11.317 -8.402 1.00 1.00 C ATOM 355 CD1 TRP A 24 20.886 -10.441 -9.155 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.820 -10.614 -8.018 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.566 -9.258 -9.240 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.743 -9.326 -8.562 1.00 1.00 C ATOM 359 CE3 TRP A 24 23.945 -10.950 -7.265 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.745 -8.388 -8.376 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.954 -10.015 -7.073 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.854 -8.744 -7.625 1.00 1.00 C ATOM 0 H TRP A 24 19.372 -11.019 -6.304 1.00 1.00 H new ATOM 0 HA TRP A 24 19.574 -13.733 -7.207 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.151 -13.246 -7.690 1.00 1.00 H new ATOM 0 HB3 TRP A 24 20.944 -13.251 -8.960 1.00 1.00 H new ATOM 0 HD1 TRP A 24 19.928 -10.650 -9.607 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.235 -8.435 -9.744 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.031 -11.936 -6.832 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.664 -7.401 -8.807 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.824 -10.278 -6.490 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.647 -8.028 -7.468 1.00 1.00 H new ATOM 373 N TYR A 25 21.666 -12.021 -5.296 1.00 1.00 N ATOM 374 CA TYR A 25 22.312 -11.998 -3.992 1.00 1.00 C ATOM 375 C TYR A 25 21.313 -11.589 -2.913 1.00 1.00 C ATOM 376 O TYR A 25 21.622 -11.625 -1.722 1.00 1.00 O ATOM 377 CB TYR A 25 23.481 -11.020 -4.010 1.00 1.00 C ATOM 378 CG TYR A 25 23.041 -9.584 -3.868 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.803 -9.052 -2.611 1.00 1.00 C ATOM 380 CD2 TYR A 25 22.875 -8.794 -4.992 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.399 -7.734 -2.481 1.00 1.00 C ATOM 382 CE2 TYR A 25 22.471 -7.476 -4.861 1.00 1.00 C ATOM 383 CZ TYR A 25 22.235 -6.953 -3.607 1.00 1.00 C ATOM 384 OH TYR A 25 21.834 -5.642 -3.477 1.00 1.00 O ATOM 0 H TYR A 25 21.969 -11.280 -5.928 1.00 1.00 H new ATOM 0 HA TYR A 25 22.683 -12.998 -3.767 1.00 1.00 H new ATOM 0 HB2 TYR A 25 24.168 -11.267 -3.201 1.00 1.00 H new ATOM 0 HB3 TYR A 25 24.032 -11.136 -4.943 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.933 -9.666 -1.732 1.00 1.00 H new ATOM 0 HD2 TYR A 25 23.061 -9.206 -5.973 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.213 -7.319 -1.502 1.00 1.00 H new ATOM 0 HE2 TYR A 25 22.341 -6.860 -5.738 1.00 1.00 H new ATOM 0 HH TYR A 25 21.767 -5.231 -4.364 1.00 1.00 H new ATOM 394 N ASN A 26 20.115 -11.201 -3.340 1.00 1.00 N ATOM 395 CA ASN A 26 19.066 -10.784 -2.422 1.00 1.00 C ATOM 396 C ASN A 26 17.719 -11.290 -2.915 1.00 1.00 C ATOM 397 O ASN A 26 17.014 -10.593 -3.642 1.00 1.00 O ATOM 398 CB ASN A 26 19.040 -9.261 -2.317 1.00 1.00 C ATOM 399 CG ASN A 26 18.766 -8.646 -3.684 1.00 1.00 C ATOM 400 OD1 ASN A 26 17.635 -8.268 -3.990 1.00 1.00 O ATOM 401 ND2 ASN A 26 19.802 -8.546 -4.508 1.00 1.00 N ATOM 0 H ASN A 26 19.848 -11.168 -4.324 1.00 1.00 H new ATOM 0 HA ASN A 26 19.268 -11.204 -1.437 1.00 1.00 H new ATOM 0 HB2 ASN A 26 18.271 -8.951 -1.609 1.00 1.00 H new ATOM 0 HB3 ASN A 26 19.993 -8.899 -1.931 1.00 1.00 H new ATOM 0 HD21 ASN A 26 19.678 -8.143 -5.437 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.722 -8.872 -4.212 1.00 1.00 H new ATOM 408 N GLU A 27 17.374 -12.511 -2.525 1.00 1.00 N ATOM 409 CA GLU A 27 16.112 -13.120 -2.935 1.00 1.00 C ATOM 410 C GLU A 27 14.935 -12.247 -2.521 1.00 1.00 C ATOM 411 O GLU A 27 13.831 -12.393 -3.043 1.00 1.00 O ATOM 412 CB GLU A 27 15.974 -14.508 -2.311 1.00 1.00 C ATOM 413 CG GLU A 27 14.527 -14.997 -2.354 1.00 1.00 C ATOM 414 CD GLU A 27 14.483 -16.519 -2.329 1.00 1.00 C ATOM 415 OE1 GLU A 27 15.354 -17.150 -2.962 1.00 1.00 O ATOM 416 OE2 GLU A 27 13.578 -17.077 -1.674 1.00 1.00 O ATOM 0 H GLU A 27 17.950 -13.101 -1.925 1.00 1.00 H new ATOM 0 HA GLU A 27 16.111 -13.213 -4.021 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.614 -15.213 -2.842 1.00 1.00 H new ATOM 0 HB3 GLU A 27 16.320 -14.480 -1.278 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.975 -14.596 -1.504 1.00 1.00 H new ATOM 0 HG3 GLU A 27 14.037 -14.627 -3.255 1.00 1.00 H new ATOM 423 N GLN A 28 15.172 -11.344 -1.577 1.00 1.00 N ATOM 424 CA GLN A 28 14.127 -10.455 -1.094 1.00 1.00 C ATOM 425 C GLN A 28 13.619 -9.562 -2.220 1.00 1.00 C ATOM 426 O GLN A 28 12.594 -8.899 -2.078 1.00 1.00 O ATOM 427 CB GLN A 28 14.663 -9.603 0.051 1.00 1.00 C ATOM 428 CG GLN A 28 15.748 -8.644 -0.426 1.00 1.00 C ATOM 429 CD GLN A 28 16.425 -7.982 0.767 1.00 1.00 C ATOM 430 OE1 GLN A 28 15.783 -7.274 1.543 1.00 1.00 O ATOM 431 NE2 GLN A 28 17.723 -8.215 0.917 1.00 1.00 N ATOM 0 H GLN A 28 16.080 -11.209 -1.132 1.00 1.00 H new ATOM 0 HA GLN A 28 13.294 -11.058 -0.733 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.846 -9.036 0.498 1.00 1.00 H new ATOM 0 HB3 GLN A 28 15.065 -10.250 0.830 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.486 -9.184 -1.019 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.312 -7.884 -1.075 1.00 1.00 H new ATOM 0 HE21 GLN A 28 18.215 -8.809 0.249 1.00 1.00 H new ATOM 0 HE22 GLN A 28 18.228 -7.801 1.700 1.00 1.00 H new ATOM 440 N GLY A 29 14.334 -9.550 -3.340 1.00 1.00 N ATOM 441 CA GLY A 29 13.947 -8.736 -4.488 1.00 1.00 C ATOM 442 C GLY A 29 13.479 -7.356 -4.040 1.00 1.00 C ATOM 443 O GLY A 29 13.670 -6.968 -2.888 1.00 1.00 O ATOM 0 H GLY A 29 15.185 -10.095 -3.478 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.792 -8.635 -5.169 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.150 -9.234 -5.040 1.00 1.00 H new ATOM 447 N SER A 30 12.862 -6.617 -4.960 1.00 1.00 N ATOM 448 CA SER A 30 12.362 -5.277 -4.663 1.00 1.00 C ATOM 449 C SER A 30 11.386 -4.818 -5.738 1.00 1.00 C ATOM 450 O SER A 30 11.368 -5.355 -6.845 1.00 1.00 O ATOM 451 CB SER A 30 13.519 -4.292 -4.569 1.00 1.00 C ATOM 452 OG SER A 30 14.493 -4.576 -5.564 1.00 1.00 O ATOM 0 H SER A 30 12.696 -6.924 -5.918 1.00 1.00 H new ATOM 0 HA SER A 30 11.841 -5.312 -3.706 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.149 -3.274 -4.693 1.00 1.00 H new ATOM 0 HB3 SER A 30 13.973 -4.348 -3.580 1.00 1.00 H new ATOM 0 HG SER A 30 15.230 -3.934 -5.493 1.00 1.00 H new ATOM 458 N CYS A 31 10.578 -3.818 -5.403 1.00 1.00 N ATOM 459 CA CYS A 31 9.598 -3.278 -6.338 1.00 1.00 C ATOM 460 C CYS A 31 10.302 -2.554 -7.479 1.00 1.00 C ATOM 461 O CYS A 31 11.020 -1.577 -7.258 1.00 1.00 O ATOM 462 CB CYS A 31 8.663 -2.315 -5.613 1.00 1.00 C ATOM 463 SG CYS A 31 7.736 -3.106 -4.283 1.00 1.00 S ATOM 0 H CYS A 31 10.583 -3.364 -4.489 1.00 1.00 H new ATOM 0 HA CYS A 31 9.015 -4.102 -6.749 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.246 -1.490 -5.203 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.964 -1.885 -6.331 1.00 1.00 H new ATOM 468 N GLN A 32 10.095 -3.040 -8.700 1.00 1.00 N ATOM 469 CA GLN A 32 10.711 -2.438 -9.880 1.00 1.00 C ATOM 470 C GLN A 32 9.783 -2.560 -11.082 1.00 1.00 C ATOM 471 O GLN A 32 9.233 -3.628 -11.347 1.00 1.00 O ATOM 472 CB GLN A 32 12.044 -3.120 -10.179 1.00 1.00 C ATOM 473 CG GLN A 32 13.138 -2.647 -9.224 1.00 1.00 C ATOM 474 CD GLN A 32 14.436 -3.399 -9.492 1.00 1.00 C ATOM 475 OE1 GLN A 32 14.674 -3.871 -10.604 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.279 -3.511 -8.472 1.00 1.00 N ATOM 0 H GLN A 32 9.506 -3.849 -8.899 1.00 1.00 H new ATOM 0 HA GLN A 32 10.889 -1.381 -9.681 1.00 1.00 H new ATOM 0 HB2 GLN A 32 11.928 -4.201 -10.096 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.340 -2.909 -11.207 1.00 1.00 H new ATOM 0 HG2 GLN A 32 13.299 -1.576 -9.346 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.824 -2.807 -8.193 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.042 -3.104 -7.567 1.00 1.00 H new ATOM 0 HE22 GLN A 32 16.164 -4.004 -8.593 1.00 1.00 H new ATOM 485 N SER A 33 9.613 -1.459 -11.810 1.00 1.00 N ATOM 486 CA SER A 33 8.753 -1.442 -12.987 1.00 1.00 C ATOM 487 C SER A 33 9.158 -2.548 -13.954 1.00 1.00 C ATOM 488 O SER A 33 10.240 -3.122 -13.836 1.00 1.00 O ATOM 489 CB SER A 33 8.850 -0.087 -13.677 1.00 1.00 C ATOM 490 OG SER A 33 10.191 0.379 -13.665 1.00 1.00 O ATOM 0 H SER A 33 10.061 -0.566 -11.604 1.00 1.00 H new ATOM 0 HA SER A 33 7.723 -1.612 -12.673 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.496 -0.169 -14.705 1.00 1.00 H new ATOM 0 HB3 SER A 33 8.204 0.632 -13.173 1.00 1.00 H new ATOM 0 HG SER A 33 10.239 1.249 -14.113 1.00 1.00 H new ATOM 496 N THR A 34 8.281 -2.843 -14.908 1.00 1.00 N ATOM 497 CA THR A 34 8.546 -3.880 -15.896 1.00 1.00 C ATOM 498 C THR A 34 7.842 -3.560 -17.206 1.00 1.00 C ATOM 499 O THR A 34 6.805 -2.897 -17.219 1.00 1.00 O ATOM 500 CB THR A 34 8.074 -5.232 -15.369 1.00 1.00 C ATOM 501 OG1 THR A 34 6.758 -5.118 -14.853 1.00 1.00 O ATOM 502 CG2 THR A 34 9.013 -5.751 -14.285 1.00 1.00 C ATOM 0 H THR A 34 7.380 -2.377 -15.017 1.00 1.00 H new ATOM 0 HA THR A 34 9.620 -3.921 -16.079 1.00 1.00 H new ATOM 0 HB THR A 34 8.077 -5.942 -16.196 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.461 -5.990 -14.518 1.00 1.00 H new ATOM 0 HG21 THR A 34 8.655 -6.716 -13.925 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.016 -5.866 -14.697 1.00 1.00 H new ATOM 0 HG23 THR A 34 9.040 -5.042 -13.457 1.00 1.00 H new ATOM 510 N ILE A 35 8.411 -4.037 -18.309 1.00 1.00 N ATOM 511 CA ILE A 35 7.839 -3.805 -19.627 1.00 1.00 C ATOM 512 C ILE A 35 6.450 -4.419 -19.718 1.00 1.00 C ATOM 513 O ILE A 35 5.546 -3.843 -20.323 1.00 1.00 O ATOM 514 CB ILE A 35 8.750 -4.399 -20.690 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.004 -3.547 -20.827 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.027 -4.505 -22.028 1.00 1.00 C ATOM 517 CD1 ILE A 35 9.683 -2.213 -21.493 1.00 1.00 C ATOM 0 H ILE A 35 9.270 -4.588 -18.314 1.00 1.00 H new ATOM 0 HA ILE A 35 7.750 -2.731 -19.792 1.00 1.00 H new ATOM 0 HB ILE A 35 9.035 -5.405 -20.383 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.439 -3.372 -19.843 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.750 -4.082 -21.415 1.00 1.00 H new ATOM 0 HG21 ILE A 35 8.699 -4.933 -22.772 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.152 -5.146 -21.919 1.00 1.00 H new ATOM 0 HG23 ILE A 35 7.712 -3.513 -22.351 1.00 1.00 H new ATOM 0 HD11 ILE A 35 10.594 -1.621 -21.580 1.00 1.00 H new ATOM 0 HD12 ILE A 35 9.270 -2.392 -22.486 1.00 1.00 H new ATOM 0 HD13 ILE A 35 8.955 -1.671 -20.890 1.00 1.00 H new ATOM 529 N SER A 36 6.281 -5.586 -19.107 1.00 1.00 N ATOM 530 CA SER A 36 4.995 -6.265 -19.113 1.00 1.00 C ATOM 531 C SER A 36 3.975 -5.419 -18.367 1.00 1.00 C ATOM 532 O SER A 36 2.770 -5.521 -18.602 1.00 1.00 O ATOM 533 CB SER A 36 5.127 -7.632 -18.453 1.00 1.00 C ATOM 534 OG SER A 36 5.104 -7.501 -17.038 1.00 1.00 O ATOM 0 H SER A 36 7.018 -6.079 -18.603 1.00 1.00 H new ATOM 0 HA SER A 36 4.662 -6.405 -20.142 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.313 -8.280 -18.778 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.057 -8.106 -18.766 1.00 1.00 H new ATOM 0 HG SER A 36 5.188 -8.386 -16.626 1.00 1.00 H new ATOM 540 N ALA A 37 4.474 -4.576 -17.469 1.00 1.00 N ATOM 541 CA ALA A 37 3.623 -3.696 -16.682 1.00 1.00 C ATOM 542 C ALA A 37 2.926 -2.695 -17.593 1.00 1.00 C ATOM 543 O ALA A 37 1.946 -2.061 -17.203 1.00 1.00 O ATOM 544 CB ALA A 37 4.459 -2.964 -15.636 1.00 1.00 C ATOM 0 H ALA A 37 5.470 -4.485 -17.269 1.00 1.00 H new ATOM 0 HA ALA A 37 2.866 -4.293 -16.173 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.816 -2.307 -15.051 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.933 -3.690 -14.976 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.226 -2.371 -16.134 1.00 1.00 H new ATOM 550 N LEU A 38 3.436 -2.564 -18.814 1.00 1.00 N ATOM 551 CA LEU A 38 2.865 -1.650 -19.791 1.00 1.00 C ATOM 552 C LEU A 38 1.438 -2.064 -20.118 1.00 1.00 C ATOM 553 O LEU A 38 0.563 -1.221 -20.313 1.00 1.00 O ATOM 554 CB LEU A 38 3.714 -1.654 -21.057 1.00 1.00 C ATOM 555 CG LEU A 38 5.070 -0.998 -20.815 1.00 1.00 C ATOM 556 CD1 LEU A 38 5.842 -0.865 -22.124 1.00 1.00 C ATOM 557 CD2 LEU A 38 4.892 0.369 -20.160 1.00 1.00 C ATOM 0 H LEU A 38 4.248 -3.083 -19.149 1.00 1.00 H new ATOM 0 HA LEU A 38 2.852 -0.643 -19.374 1.00 1.00 H new ATOM 0 HB2 LEU A 38 3.859 -2.679 -21.397 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.188 -1.125 -21.852 1.00 1.00 H new ATOM 0 HG LEU A 38 5.644 -1.633 -20.140 1.00 1.00 H new ATOM 0 HD11 LEU A 38 6.806 -0.395 -21.931 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.000 -1.853 -22.555 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.272 -0.251 -22.822 1.00 1.00 H new ATOM 0 HD21 LEU A 38 5.869 0.823 -19.994 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.300 1.011 -20.812 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.380 0.251 -19.205 1.00 1.00 H new ATOM 569 N TRP A 39 1.209 -3.373 -20.169 1.00 1.00 N ATOM 570 CA TRP A 39 -0.115 -3.906 -20.462 1.00 1.00 C ATOM 571 C TRP A 39 -1.089 -3.479 -19.374 1.00 1.00 C ATOM 572 O TRP A 39 -2.301 -3.443 -19.583 1.00 1.00 O ATOM 573 CB TRP A 39 -0.057 -5.428 -20.549 1.00 1.00 C ATOM 574 CG TRP A 39 1.247 -5.923 -21.097 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.839 -7.129 -20.841 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.128 -5.220 -21.998 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.019 -7.195 -21.531 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.227 -6.054 -22.243 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.094 -3.970 -22.618 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.268 -5.675 -23.075 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.134 -3.583 -23.452 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.211 -4.429 -23.679 1.00 1.00 C ATOM 0 H TRP A 39 1.924 -4.083 -20.011 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.457 -3.514 -21.420 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.215 -5.852 -19.557 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.871 -5.784 -21.180 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.441 -7.902 -20.200 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.656 -7.991 -21.514 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.260 -3.305 -22.449 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.105 -6.335 -23.249 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.105 -2.614 -23.929 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.011 -4.113 -24.332 1.00 1.00 H new ATOM 593 N LYS A 40 -0.539 -3.148 -18.210 1.00 1.00 N ATOM 594 CA LYS A 40 -1.336 -2.707 -17.073 1.00 1.00 C ATOM 595 C LYS A 40 -0.813 -1.371 -16.568 1.00 1.00 C ATOM 596 O LYS A 40 -0.772 -1.119 -15.365 1.00 1.00 O ATOM 597 CB LYS A 40 -1.273 -3.746 -15.957 1.00 1.00 C ATOM 598 CG LYS A 40 0.171 -4.125 -15.641 1.00 1.00 C ATOM 599 CD LYS A 40 0.235 -5.270 -14.635 1.00 1.00 C ATOM 600 CE LYS A 40 0.351 -4.745 -13.206 1.00 1.00 C ATOM 601 NZ LYS A 40 -0.967 -4.269 -12.697 1.00 1.00 N ATOM 0 H LYS A 40 0.465 -3.178 -18.030 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.373 -2.590 -17.388 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.753 -3.352 -15.061 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.830 -4.636 -16.252 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.682 -4.415 -16.559 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.698 -3.258 -15.243 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.658 -5.888 -14.727 1.00 1.00 H new ATOM 0 HD3 LYS A 40 1.089 -5.909 -14.861 1.00 1.00 H new ATOM 0 HE2 LYS A 40 0.731 -5.533 -12.556 1.00 1.00 H new ATOM 0 HE3 LYS A 40 1.073 -3.929 -13.173 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 -0.983 -4.336 -11.659 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 -1.113 -3.280 -12.983 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 -1.726 -4.859 -13.094 1.00 1.00 H new ATOM 615 N LYS A 41 -0.403 -0.520 -17.503 1.00 1.00 N ATOM 616 CA LYS A 41 0.133 0.794 -17.169 1.00 1.00 C ATOM 617 C LYS A 41 -0.600 1.388 -15.974 1.00 1.00 C ATOM 618 O LYS A 41 -1.800 1.657 -16.037 1.00 1.00 O ATOM 619 CB LYS A 41 0.016 1.728 -18.370 1.00 1.00 C ATOM 620 CG LYS A 41 1.385 2.011 -18.984 1.00 1.00 C ATOM 621 CD LYS A 41 2.056 3.207 -18.313 1.00 1.00 C ATOM 622 CE LYS A 41 3.576 3.062 -18.317 1.00 1.00 C ATOM 623 NZ LYS A 41 4.200 3.886 -17.242 1.00 1.00 N ATOM 0 H LYS A 41 -0.432 -0.719 -18.503 1.00 1.00 H new ATOM 0 HA LYS A 41 1.185 0.679 -16.906 1.00 1.00 H new ATOM 0 HB2 LYS A 41 -0.636 1.281 -19.120 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -0.448 2.665 -18.062 1.00 1.00 H new ATOM 0 HG2 LYS A 41 2.020 1.131 -18.883 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.275 2.204 -20.051 1.00 1.00 H new ATOM 0 HD2 LYS A 41 1.774 4.123 -18.832 1.00 1.00 H new ATOM 0 HD3 LYS A 41 1.700 3.299 -17.287 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.844 2.015 -18.178 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.970 3.366 -19.287 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.233 3.767 -17.269 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 3.962 4.888 -17.390 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 3.840 3.578 -16.316 1.00 1.00 H new ATOM 637 N CYS A 42 0.135 1.591 -14.888 1.00 1.00 N ATOM 638 CA CYS A 42 -0.424 2.156 -13.665 1.00 1.00 C ATOM 639 C CYS A 42 -1.081 3.500 -13.950 1.00 1.00 C ATOM 640 O CYS A 42 -0.755 4.114 -14.988 1.00 0.00 O ATOM 641 CB CYS A 42 0.687 2.327 -12.637 1.00 1.00 C ATOM 642 SG CYS A 42 0.065 2.529 -10.957 1.00 1.00 S ATOM 643 OXT CYS A 42 -1.920 3.939 -13.135 1.00 0.00 O ATOM 0 H CYS A 42 1.129 1.371 -14.829 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.183 1.479 -13.274 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.345 1.459 -12.673 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.290 3.195 -12.902 1.00 1.00 H new TER 648 CYS A 42