USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=15 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 119:sc= -0.0545 USER MOD Set 1.2: A 36 SER OG : rot 180:sc= 0 USER MOD Set 2.1: A 30 SER OG : rot 30:sc= 1.24 USER MOD Set 2.2: A 32 GLN : amide:sc= -1.5! C(o=-0.27!,f=-4.6!) USER MOD Set 3.1: A 25 TYR OH : rot 180:sc= 0 USER MOD Set 3.2: A 26 ASN :FLIP amide:sc= -4.03! C(o=-5.1!,f=-3.9!) USER MOD Set 3.3: A 28 GLN : amide:sc= 0.13 K(o=-3.9,f=-7.7) USER MOD Single : A 1 CYS N :NH3+ -119:sc= 0.11 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.052) USER MOD Single : A 6 ASN :FLIP amide:sc= -1.47 F(o=-3.8!,f=-1.5) USER MOD Single : A 10 LYS NZ :NH3+ -140:sc= 0.197 (180deg=-0.27) USER MOD Single : A 11 THR OG1 : rot 19:sc= 0.334 USER MOD Single : A 18 MET CE :methyl 165:sc= -9.14! (180deg=-9.92!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 21:sc= 0.139 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 40 LYS NZ :NH3+ 169:sc= 0 (180deg=-0.0433) USER MOD Single : A 41 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0391) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 1.207 0.521 -0.033 1.00 1.00 N ATOM 2 CA CYS A 1 1.998 0.399 -1.290 1.00 1.00 C ATOM 3 C CYS A 1 3.479 0.556 -0.989 1.00 1.00 C ATOM 4 O CYS A 1 3.861 0.977 0.104 1.00 1.00 O ATOM 5 CB CYS A 1 1.576 1.459 -2.304 1.00 1.00 C ATOM 6 SG CYS A 1 2.033 1.027 -3.991 1.00 1.00 S ATOM 0 H1 CYS A 1 0.686 -0.363 0.137 1.00 1.00 H new ATOM 0 H2 CYS A 1 1.849 0.703 0.765 1.00 1.00 H new ATOM 0 H3 CYS A 1 0.533 1.308 -0.122 1.00 1.00 H new ATOM 0 HA CYS A 1 1.810 -0.588 -1.713 1.00 1.00 H new ATOM 0 HB2 CYS A 1 0.496 1.599 -2.249 1.00 1.00 H new ATOM 0 HB3 CYS A 1 2.035 2.412 -2.040 1.00 1.00 H new ATOM 13 N ALA A 2 4.311 0.225 -1.968 1.00 1.00 N ATOM 14 CA ALA A 2 5.755 0.337 -1.817 1.00 1.00 C ATOM 15 C ALA A 2 6.340 1.101 -2.994 1.00 1.00 C ATOM 16 O ALA A 2 5.728 1.182 -4.059 1.00 1.00 O ATOM 17 CB ALA A 2 6.380 -1.051 -1.732 1.00 1.00 C ATOM 0 H ALA A 2 4.009 -0.124 -2.878 1.00 1.00 H new ATOM 0 HA ALA A 2 5.975 0.879 -0.897 1.00 1.00 H new ATOM 0 HB1 ALA A 2 7.460 -0.957 -1.619 1.00 1.00 H new ATOM 0 HB2 ALA A 2 5.970 -1.583 -0.873 1.00 1.00 H new ATOM 0 HB3 ALA A 2 6.157 -1.607 -2.643 1.00 1.00 H new ATOM 23 N LYS A 3 7.528 1.661 -2.802 1.00 1.00 N ATOM 24 CA LYS A 3 8.193 2.418 -3.855 1.00 1.00 C ATOM 25 C LYS A 3 9.323 1.594 -4.453 1.00 1.00 C ATOM 26 O LYS A 3 9.640 0.509 -3.962 1.00 1.00 O ATOM 27 CB LYS A 3 8.743 3.725 -3.291 1.00 1.00 C ATOM 28 CG LYS A 3 7.646 4.778 -3.163 1.00 1.00 C ATOM 29 CD LYS A 3 7.402 5.145 -1.702 1.00 1.00 C ATOM 30 CE LYS A 3 8.370 6.227 -1.234 1.00 1.00 C ATOM 31 NZ LYS A 3 8.847 5.963 0.153 1.00 1.00 N ATOM 0 H LYS A 3 8.050 1.605 -1.928 1.00 1.00 H new ATOM 0 HA LYS A 3 7.469 2.647 -4.637 1.00 1.00 H new ATOM 0 HB2 LYS A 3 9.191 3.542 -2.314 1.00 1.00 H new ATOM 0 HB3 LYS A 3 9.535 4.099 -3.940 1.00 1.00 H new ATOM 0 HG2 LYS A 3 7.927 5.670 -3.723 1.00 1.00 H new ATOM 0 HG3 LYS A 3 6.724 4.402 -3.605 1.00 1.00 H new ATOM 0 HD2 LYS A 3 6.377 5.493 -1.579 1.00 1.00 H new ATOM 0 HD3 LYS A 3 7.515 4.258 -1.078 1.00 1.00 H new ATOM 0 HE2 LYS A 3 9.223 6.273 -1.912 1.00 1.00 H new ATOM 0 HE3 LYS A 3 7.879 7.199 -1.273 1.00 1.00 H new ATOM 0 HZ1 LYS A 3 9.504 6.715 0.443 1.00 1.00 H new ATOM 0 HZ2 LYS A 3 8.034 5.943 0.802 1.00 1.00 H new ATOM 0 HZ3 LYS A 3 9.336 5.046 0.183 1.00 1.00 H new ATOM 45 N LYS A 4 9.929 2.109 -5.516 1.00 1.00 N ATOM 46 CA LYS A 4 11.026 1.413 -6.179 1.00 1.00 C ATOM 47 C LYS A 4 12.219 1.288 -5.241 1.00 1.00 C ATOM 48 O LYS A 4 12.485 2.182 -4.437 1.00 1.00 O ATOM 49 CB LYS A 4 11.434 2.166 -7.441 1.00 1.00 C ATOM 50 CG LYS A 4 10.481 1.871 -8.595 1.00 1.00 C ATOM 51 CD LYS A 4 10.866 2.656 -9.846 1.00 1.00 C ATOM 52 CE LYS A 4 10.313 4.078 -9.797 1.00 1.00 C ATOM 53 NZ LYS A 4 11.383 5.062 -9.465 1.00 1.00 N ATOM 0 H LYS A 4 9.680 3.004 -5.937 1.00 1.00 H new ATOM 0 HA LYS A 4 10.690 0.413 -6.453 1.00 1.00 H new ATOM 0 HB2 LYS A 4 11.445 3.237 -7.240 1.00 1.00 H new ATOM 0 HB3 LYS A 4 12.448 1.884 -7.723 1.00 1.00 H new ATOM 0 HG2 LYS A 4 10.492 0.803 -8.815 1.00 1.00 H new ATOM 0 HG3 LYS A 4 9.462 2.125 -8.302 1.00 1.00 H new ATOM 0 HD2 LYS A 4 11.952 2.688 -9.939 1.00 1.00 H new ATOM 0 HD3 LYS A 4 10.486 2.145 -10.731 1.00 1.00 H new ATOM 0 HE2 LYS A 4 9.868 4.331 -10.759 1.00 1.00 H new ATOM 0 HE3 LYS A 4 9.518 4.136 -9.053 1.00 1.00 H new ATOM 0 HZ1 LYS A 4 10.954 5.919 -9.062 1.00 1.00 H new ATOM 0 HZ2 LYS A 4 12.037 4.644 -8.773 1.00 1.00 H new ATOM 0 HZ3 LYS A 4 11.906 5.311 -10.329 1.00 1.00 H new ATOM 67 N ARG A 5 12.939 0.175 -5.351 1.00 1.00 N ATOM 68 CA ARG A 5 14.111 -0.071 -4.515 1.00 1.00 C ATOM 69 C ARG A 5 13.697 -0.593 -3.144 1.00 1.00 C ATOM 70 O ARG A 5 14.525 -0.707 -2.239 1.00 1.00 O ATOM 71 CB ARG A 5 14.919 1.216 -4.355 1.00 1.00 C ATOM 72 CG ARG A 5 15.086 1.935 -5.691 1.00 1.00 C ATOM 73 CD ARG A 5 14.442 3.318 -5.660 1.00 1.00 C ATOM 74 NE ARG A 5 15.300 4.293 -6.327 1.00 1.00 N ATOM 75 CZ ARG A 5 16.222 4.986 -5.665 1.00 1.00 C ATOM 76 NH1 ARG A 5 16.475 4.714 -4.392 1.00 1.00 N ATOM 77 NH2 ARG A 5 16.894 5.951 -6.278 1.00 1.00 N ATOM 0 H ARG A 5 12.731 -0.573 -6.013 1.00 1.00 H new ATOM 0 HA ARG A 5 14.727 -0.826 -5.003 1.00 1.00 H new ATOM 0 HB2 ARG A 5 14.420 1.875 -3.645 1.00 1.00 H new ATOM 0 HB3 ARG A 5 15.900 0.983 -3.940 1.00 1.00 H new ATOM 0 HG2 ARG A 5 16.146 2.030 -5.925 1.00 1.00 H new ATOM 0 HG3 ARG A 5 14.636 1.340 -6.486 1.00 1.00 H new ATOM 0 HD2 ARG A 5 13.469 3.284 -6.150 1.00 1.00 H new ATOM 0 HD3 ARG A 5 14.268 3.622 -4.628 1.00 1.00 H new ATOM 0 HE ARG A 5 15.189 4.447 -7.329 1.00 1.00 H new ATOM 0 HH11 ARG A 5 15.962 3.971 -3.917 1.00 1.00 H new ATOM 0 HH12 ARG A 5 17.183 5.248 -3.887 1.00 1.00 H new ATOM 0 HH21 ARG A 5 16.704 6.162 -7.258 1.00 1.00 H new ATOM 0 HH22 ARG A 5 17.601 6.482 -5.770 1.00 1.00 H new ATOM 91 N ASN A 6 12.415 -0.909 -2.991 1.00 1.00 N ATOM 92 CA ASN A 6 11.896 -1.418 -1.728 1.00 1.00 C ATOM 93 C ASN A 6 11.866 -2.940 -1.740 1.00 1.00 C ATOM 94 O ASN A 6 11.179 -3.550 -2.554 1.00 1.00 O ATOM 95 CB ASN A 6 10.492 -0.876 -1.499 1.00 1.00 C ATOM 96 CG ASN A 6 10.546 0.607 -1.157 1.00 1.00 C ATOM 97 OD1 ASN A 6 11.003 1.418 -2.105 1.00 1.00 O flip ATOM 98 ND2 ASN A 6 10.179 1.014 -0.055 1.00 1.00 N flip ATOM 0 H ASN A 6 11.716 -0.821 -3.728 1.00 1.00 H new ATOM 0 HA ASN A 6 12.550 -1.089 -0.920 1.00 1.00 H new ATOM 0 HB2 ASN A 6 9.886 -1.028 -2.392 1.00 1.00 H new ATOM 0 HB3 ASN A 6 10.010 -1.425 -0.690 1.00 1.00 H new ATOM 0 HD21 ASN A 6 9.835 0.355 0.643 1.00 1.00 H new ATOM 0 HD22 ASN A 6 10.219 2.010 0.160 1.00 1.00 H new ATOM 105 N TRP A 7 12.615 -3.553 -0.831 1.00 1.00 N ATOM 106 CA TRP A 7 12.671 -5.006 -0.744 1.00 1.00 C ATOM 107 C TRP A 7 11.265 -5.594 -0.697 1.00 1.00 C ATOM 108 O TRP A 7 10.361 -5.021 -0.089 1.00 1.00 O ATOM 109 CB TRP A 7 13.453 -5.422 0.493 1.00 1.00 C ATOM 110 CG TRP A 7 14.933 -5.425 0.258 1.00 1.00 C ATOM 111 CD1 TRP A 7 15.584 -5.734 -0.905 1.00 1.00 C ATOM 112 CD2 TRP A 7 15.952 -5.099 1.219 1.00 1.00 C ATOM 113 NE1 TRP A 7 16.932 -5.612 -0.698 1.00 1.00 N ATOM 114 CE2 TRP A 7 17.190 -5.228 0.582 1.00 1.00 C ATOM 115 CE3 TRP A 7 15.928 -4.712 2.554 1.00 1.00 C ATOM 116 CZ2 TRP A 7 18.384 -4.982 1.239 1.00 1.00 C ATOM 117 CZ3 TRP A 7 17.118 -4.463 3.223 1.00 1.00 C ATOM 118 CH2 TRP A 7 18.337 -4.596 2.570 1.00 1.00 C ATOM 0 H TRP A 7 13.191 -3.066 -0.144 1.00 1.00 H new ATOM 0 HA TRP A 7 13.176 -5.389 -1.631 1.00 1.00 H new ATOM 0 HB2 TRP A 7 13.219 -4.743 1.313 1.00 1.00 H new ATOM 0 HB3 TRP A 7 13.135 -6.417 0.803 1.00 1.00 H new ATOM 0 HD1 TRP A 7 15.113 -6.026 -1.832 1.00 1.00 H new ATOM 0 HE1 TRP A 7 17.645 -5.785 -1.406 1.00 1.00 H new ATOM 0 HE3 TRP A 7 14.985 -4.605 3.070 1.00 1.00 H new ATOM 0 HZ2 TRP A 7 19.329 -5.088 0.727 1.00 1.00 H new ATOM 0 HZ3 TRP A 7 17.096 -4.163 4.260 1.00 1.00 H new ATOM 0 HH2 TRP A 7 19.255 -4.397 3.103 1.00 1.00 H new ATOM 129 N CYS A 8 11.087 -6.740 -1.347 1.00 1.00 N ATOM 130 CA CYS A 8 9.792 -7.412 -1.385 1.00 1.00 C ATOM 131 C CYS A 8 9.783 -8.604 -0.436 1.00 1.00 C ATOM 132 O CYS A 8 9.296 -8.509 0.691 1.00 1.00 O ATOM 133 CB CYS A 8 9.491 -7.882 -2.806 1.00 1.00 C ATOM 134 SG CYS A 8 8.599 -6.645 -3.766 1.00 1.00 S ATOM 0 H CYS A 8 11.826 -7.224 -1.856 1.00 1.00 H new ATOM 0 HA CYS A 8 9.024 -6.706 -1.069 1.00 1.00 H new ATOM 0 HB2 CYS A 8 10.426 -8.125 -3.311 1.00 1.00 H new ATOM 0 HB3 CYS A 8 8.903 -8.799 -2.765 1.00 1.00 H new ATOM 139 N GLY A 9 10.321 -9.727 -0.900 1.00 1.00 N ATOM 140 CA GLY A 9 10.374 -10.943 -0.095 1.00 1.00 C ATOM 141 C GLY A 9 9.038 -11.671 -0.140 1.00 1.00 C ATOM 142 O GLY A 9 8.227 -11.556 0.778 1.00 1.00 O ATOM 0 H GLY A 9 10.727 -9.821 -1.831 1.00 1.00 H new ATOM 0 HA2 GLY A 9 11.164 -11.597 -0.465 1.00 1.00 H new ATOM 0 HA3 GLY A 9 10.624 -10.693 0.936 1.00 1.00 H new ATOM 146 N LYS A 10 8.812 -12.415 -1.216 1.00 1.00 N ATOM 147 CA LYS A 10 7.570 -13.158 -1.387 1.00 1.00 C ATOM 148 C LYS A 10 6.397 -12.193 -1.502 1.00 1.00 C ATOM 149 O LYS A 10 6.589 -10.981 -1.596 1.00 1.00 O ATOM 150 CB LYS A 10 7.358 -14.101 -0.205 1.00 1.00 C ATOM 151 CG LYS A 10 6.871 -15.470 -0.672 1.00 1.00 C ATOM 152 CD LYS A 10 7.971 -16.227 -1.411 1.00 1.00 C ATOM 153 CE LYS A 10 8.921 -16.916 -0.435 1.00 1.00 C ATOM 154 NZ LYS A 10 10.200 -17.295 -1.102 1.00 1.00 N ATOM 0 H LYS A 10 9.474 -12.520 -1.985 1.00 1.00 H new ATOM 0 HA LYS A 10 7.634 -13.747 -2.302 1.00 1.00 H new ATOM 0 HB2 LYS A 10 8.292 -14.213 0.346 1.00 1.00 H new ATOM 0 HB3 LYS A 10 6.631 -13.669 0.483 1.00 1.00 H new ATOM 0 HG2 LYS A 10 6.539 -16.053 0.187 1.00 1.00 H new ATOM 0 HG3 LYS A 10 6.008 -15.348 -1.326 1.00 1.00 H new ATOM 0 HD2 LYS A 10 7.524 -16.969 -2.072 1.00 1.00 H new ATOM 0 HD3 LYS A 10 8.531 -15.536 -2.041 1.00 1.00 H new ATOM 0 HE2 LYS A 10 9.129 -16.252 0.404 1.00 1.00 H new ATOM 0 HE3 LYS A 10 8.443 -17.806 -0.026 1.00 1.00 H new ATOM 0 HZ1 LYS A 10 10.502 -18.232 -0.766 1.00 1.00 H new ATOM 0 HZ2 LYS A 10 10.059 -17.325 -2.132 1.00 1.00 H new ATOM 0 HZ3 LYS A 10 10.932 -16.593 -0.874 1.00 1.00 H new ATOM 168 N THR A 11 5.184 -12.733 -1.495 1.00 1.00 N ATOM 169 CA THR A 11 3.985 -11.911 -1.601 1.00 1.00 C ATOM 170 C THR A 11 4.177 -10.836 -2.665 1.00 1.00 C ATOM 171 O THR A 11 5.125 -10.890 -3.449 1.00 1.00 O ATOM 172 CB THR A 11 3.677 -11.265 -0.253 1.00 1.00 C ATOM 173 OG1 THR A 11 4.777 -10.473 0.169 1.00 1.00 O ATOM 174 CG2 THR A 11 3.366 -12.329 0.796 1.00 1.00 C ATOM 0 H THR A 11 5.005 -13.734 -1.417 1.00 1.00 H new ATOM 0 HA THR A 11 3.147 -12.545 -1.891 1.00 1.00 H new ATOM 0 HB THR A 11 2.801 -10.627 -0.368 1.00 1.00 H new ATOM 0 HG1 THR A 11 5.352 -10.275 -0.600 1.00 1.00 H new ATOM 0 HG21 THR A 11 3.149 -11.847 1.750 1.00 1.00 H new ATOM 0 HG22 THR A 11 2.501 -12.911 0.478 1.00 1.00 H new ATOM 0 HG23 THR A 11 4.226 -12.990 0.910 1.00 1.00 H new ATOM 182 N GLU A 12 3.273 -9.862 -2.690 1.00 1.00 N ATOM 183 CA GLU A 12 3.345 -8.775 -3.663 1.00 1.00 C ATOM 184 C GLU A 12 2.640 -7.537 -3.125 1.00 1.00 C ATOM 185 O GLU A 12 1.631 -7.645 -2.427 1.00 1.00 O ATOM 186 CB GLU A 12 2.699 -9.209 -4.975 1.00 1.00 C ATOM 187 CG GLU A 12 3.659 -9.037 -6.149 1.00 1.00 C ATOM 188 CD GLU A 12 4.012 -10.393 -6.746 1.00 1.00 C ATOM 189 OE1 GLU A 12 3.142 -11.289 -6.743 1.00 1.00 O ATOM 190 OE2 GLU A 12 5.157 -10.557 -7.216 1.00 1.00 O ATOM 0 H GLU A 12 2.482 -9.802 -2.049 1.00 1.00 H new ATOM 0 HA GLU A 12 4.393 -8.533 -3.841 1.00 1.00 H new ATOM 0 HB2 GLU A 12 2.391 -10.252 -4.904 1.00 1.00 H new ATOM 0 HB3 GLU A 12 1.797 -8.622 -5.151 1.00 1.00 H new ATOM 0 HG2 GLU A 12 3.203 -8.404 -6.911 1.00 1.00 H new ATOM 0 HG3 GLU A 12 4.565 -8.532 -5.815 1.00 1.00 H new ATOM 197 N ASP A 13 3.169 -6.362 -3.453 1.00 1.00 N ATOM 198 CA ASP A 13 2.573 -5.109 -2.997 1.00 1.00 C ATOM 199 C ASP A 13 3.480 -3.922 -3.303 1.00 1.00 C ATOM 200 O ASP A 13 4.323 -3.544 -2.489 1.00 1.00 O ATOM 201 CB ASP A 13 2.300 -5.180 -1.497 1.00 1.00 C ATOM 202 CG ASP A 13 0.818 -5.420 -1.245 1.00 1.00 C ATOM 203 OD1 ASP A 13 0.079 -5.658 -2.223 1.00 1.00 O ATOM 204 OD2 ASP A 13 0.399 -5.371 -0.069 1.00 1.00 O ATOM 0 H ASP A 13 4.003 -6.250 -4.029 1.00 1.00 H new ATOM 0 HA ASP A 13 1.634 -4.965 -3.532 1.00 1.00 H new ATOM 0 HB2 ASP A 13 2.887 -5.982 -1.050 1.00 1.00 H new ATOM 0 HB3 ASP A 13 2.612 -4.252 -1.018 1.00 1.00 H new ATOM 209 N CYS A 14 3.283 -3.322 -4.473 1.00 1.00 N ATOM 210 CA CYS A 14 4.061 -2.157 -4.889 1.00 1.00 C ATOM 211 C CYS A 14 3.166 -1.199 -5.665 1.00 1.00 C ATOM 212 O CYS A 14 1.989 -1.480 -5.888 1.00 1.00 O ATOM 213 CB CYS A 14 5.247 -2.576 -5.760 1.00 1.00 C ATOM 214 SG CYS A 14 6.198 -3.930 -5.046 1.00 1.00 S ATOM 0 H CYS A 14 2.587 -3.625 -5.154 1.00 1.00 H new ATOM 0 HA CYS A 14 4.448 -1.661 -3.999 1.00 1.00 H new ATOM 0 HB2 CYS A 14 4.882 -2.874 -6.743 1.00 1.00 H new ATOM 0 HB3 CYS A 14 5.902 -1.718 -5.910 1.00 1.00 H new ATOM 219 N CYS A 15 3.727 -0.068 -6.072 1.00 1.00 N ATOM 220 CA CYS A 15 2.974 0.932 -6.819 1.00 1.00 C ATOM 221 C CYS A 15 3.218 0.773 -8.314 1.00 1.00 C ATOM 222 O CYS A 15 4.257 1.184 -8.831 1.00 1.00 O ATOM 223 CB CYS A 15 3.379 2.327 -6.360 1.00 1.00 C ATOM 224 SG CYS A 15 2.566 2.792 -4.822 1.00 1.00 S ATOM 0 H CYS A 15 4.701 0.180 -5.898 1.00 1.00 H new ATOM 0 HA CYS A 15 1.910 0.791 -6.630 1.00 1.00 H new ATOM 0 HB2 CYS A 15 4.460 2.365 -6.225 1.00 1.00 H new ATOM 0 HB3 CYS A 15 3.129 3.051 -7.136 1.00 1.00 H new ATOM 229 N CYS A 16 2.256 0.165 -9.004 1.00 1.00 N ATOM 230 CA CYS A 16 2.368 -0.058 -10.442 1.00 1.00 C ATOM 231 C CYS A 16 3.033 1.134 -11.117 1.00 1.00 C ATOM 232 O CYS A 16 2.897 2.273 -10.669 1.00 1.00 O ATOM 233 CB CYS A 16 0.988 -0.303 -11.050 1.00 1.00 C ATOM 234 SG CYS A 16 -0.272 0.808 -10.398 1.00 1.00 S ATOM 0 H CYS A 16 1.391 -0.182 -8.590 1.00 1.00 H new ATOM 0 HA CYS A 16 2.986 -0.940 -10.606 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.047 -0.183 -12.132 1.00 1.00 H new ATOM 0 HB3 CYS A 16 0.690 -1.334 -10.859 1.00 1.00 H new ATOM 239 N PRO A 17 3.764 0.878 -12.211 1.00 1.00 N ATOM 240 CA PRO A 17 3.933 -0.478 -12.753 1.00 1.00 C ATOM 241 C PRO A 17 4.942 -1.292 -11.951 1.00 1.00 C ATOM 242 O PRO A 17 5.287 -2.414 -12.323 1.00 1.00 O ATOM 243 CB PRO A 17 4.428 -0.243 -14.174 1.00 1.00 C ATOM 244 CG PRO A 17 5.081 1.101 -14.157 1.00 1.00 C ATOM 245 CD PRO A 17 4.485 1.882 -13.006 1.00 1.00 C ATOM 0 HA PRO A 17 3.008 -1.054 -12.712 1.00 1.00 H new ATOM 0 HB2 PRO A 17 5.133 -1.017 -14.476 1.00 1.00 H new ATOM 0 HB3 PRO A 17 3.603 -0.268 -14.885 1.00 1.00 H new ATOM 0 HG2 PRO A 17 6.160 1.002 -14.035 1.00 1.00 H new ATOM 0 HG3 PRO A 17 4.913 1.621 -15.100 1.00 1.00 H new ATOM 0 HD2 PRO A 17 5.260 2.373 -12.417 1.00 1.00 H new ATOM 0 HD3 PRO A 17 3.813 2.663 -13.362 1.00 1.00 H new ATOM 253 N MET A 18 5.410 -0.721 -10.845 1.00 1.00 N ATOM 254 CA MET A 18 6.377 -1.386 -9.983 1.00 1.00 C ATOM 255 C MET A 18 5.820 -2.714 -9.488 1.00 1.00 C ATOM 256 O MET A 18 4.734 -2.766 -8.910 1.00 1.00 O ATOM 257 CB MET A 18 6.706 -0.486 -8.799 1.00 1.00 C ATOM 258 CG MET A 18 7.492 0.744 -9.242 1.00 1.00 C ATOM 259 SD MET A 18 6.969 2.235 -8.380 1.00 1.00 S ATOM 260 CE MET A 18 6.867 1.630 -6.688 1.00 1.00 C ATOM 0 H MET A 18 5.132 0.207 -10.525 1.00 1.00 H new ATOM 0 HA MET A 18 7.285 -1.582 -10.553 1.00 1.00 H new ATOM 0 HB2 MET A 18 5.784 -0.174 -8.309 1.00 1.00 H new ATOM 0 HB3 MET A 18 7.285 -1.045 -8.064 1.00 1.00 H new ATOM 0 HG2 MET A 18 8.554 0.577 -9.064 1.00 1.00 H new ATOM 0 HG3 MET A 18 7.367 0.885 -10.316 1.00 1.00 H new ATOM 0 HE1 MET A 18 6.818 2.475 -6.002 1.00 1.00 H new ATOM 0 HE2 MET A 18 5.973 1.018 -6.574 1.00 1.00 H new ATOM 0 HE3 MET A 18 7.749 1.030 -6.462 1.00 1.00 H new ATOM 270 N LYS A 19 6.571 -3.786 -9.716 1.00 1.00 N ATOM 271 CA LYS A 19 6.152 -5.117 -9.292 1.00 1.00 C ATOM 272 C LYS A 19 7.301 -5.833 -8.595 1.00 1.00 C ATOM 273 O LYS A 19 8.465 -5.644 -8.946 1.00 1.00 O ATOM 274 CB LYS A 19 5.692 -5.926 -10.501 1.00 1.00 C ATOM 275 CG LYS A 19 5.420 -7.380 -10.124 1.00 1.00 C ATOM 276 CD LYS A 19 5.046 -8.209 -11.350 1.00 1.00 C ATOM 277 CE LYS A 19 3.533 -8.345 -11.486 1.00 1.00 C ATOM 278 NZ LYS A 19 3.150 -8.786 -12.858 1.00 1.00 N ATOM 0 H LYS A 19 7.473 -3.759 -10.192 1.00 1.00 H new ATOM 0 HA LYS A 19 5.323 -5.019 -8.591 1.00 1.00 H new ATOM 0 HB2 LYS A 19 4.788 -5.481 -10.917 1.00 1.00 H new ATOM 0 HB3 LYS A 19 6.454 -5.886 -11.279 1.00 1.00 H new ATOM 0 HG2 LYS A 19 6.304 -7.807 -9.649 1.00 1.00 H new ATOM 0 HG3 LYS A 19 4.613 -7.424 -9.393 1.00 1.00 H new ATOM 0 HD2 LYS A 19 5.453 -7.741 -12.246 1.00 1.00 H new ATOM 0 HD3 LYS A 19 5.497 -9.198 -11.274 1.00 1.00 H new ATOM 0 HE2 LYS A 19 3.163 -9.063 -10.754 1.00 1.00 H new ATOM 0 HE3 LYS A 19 3.058 -7.389 -11.263 1.00 1.00 H new ATOM 0 HZ1 LYS A 19 2.115 -8.869 -12.920 1.00 1.00 H new ATOM 0 HZ2 LYS A 19 3.483 -8.087 -13.553 1.00 1.00 H new ATOM 0 HZ3 LYS A 19 3.584 -9.709 -13.060 1.00 1.00 H new ATOM 292 N CYS A 20 6.969 -6.657 -7.607 1.00 1.00 N ATOM 293 CA CYS A 20 7.979 -7.402 -6.866 1.00 1.00 C ATOM 294 C CYS A 20 8.873 -8.168 -7.832 1.00 1.00 C ATOM 295 O CYS A 20 8.490 -9.214 -8.355 1.00 1.00 O ATOM 296 CB CYS A 20 7.312 -8.368 -5.891 1.00 1.00 C ATOM 297 SG CYS A 20 6.898 -7.582 -4.324 1.00 1.00 S ATOM 0 H CYS A 20 6.010 -6.825 -7.302 1.00 1.00 H new ATOM 0 HA CYS A 20 8.590 -6.699 -6.299 1.00 1.00 H new ATOM 0 HB2 CYS A 20 6.406 -8.770 -6.344 1.00 1.00 H new ATOM 0 HB3 CYS A 20 7.977 -9.212 -5.707 1.00 1.00 H new ATOM 302 N VAL A 21 10.066 -7.633 -8.071 1.00 1.00 N ATOM 303 CA VAL A 21 11.021 -8.253 -8.982 1.00 1.00 C ATOM 304 C VAL A 21 12.137 -8.937 -8.199 1.00 1.00 C ATOM 305 O VAL A 21 12.283 -8.724 -6.996 1.00 1.00 O ATOM 306 CB VAL A 21 11.601 -7.192 -9.913 1.00 1.00 C ATOM 307 CG1 VAL A 21 12.683 -7.785 -10.811 1.00 1.00 C ATOM 308 CG2 VAL A 21 10.494 -6.568 -10.759 1.00 1.00 C ATOM 0 H VAL A 21 10.395 -6.767 -7.644 1.00 1.00 H new ATOM 0 HA VAL A 21 10.507 -9.009 -9.576 1.00 1.00 H new ATOM 0 HB VAL A 21 12.057 -6.415 -9.300 1.00 1.00 H new ATOM 0 HG11 VAL A 21 13.080 -7.008 -11.464 1.00 1.00 H new ATOM 0 HG12 VAL A 21 13.487 -8.187 -10.195 1.00 1.00 H new ATOM 0 HG13 VAL A 21 12.256 -8.585 -11.416 1.00 1.00 H new ATOM 0 HG21 VAL A 21 10.922 -5.813 -11.418 1.00 1.00 H new ATOM 0 HG22 VAL A 21 10.013 -7.342 -11.357 1.00 1.00 H new ATOM 0 HG23 VAL A 21 9.755 -6.103 -10.106 1.00 1.00 H new ATOM 318 N TYR A 22 12.919 -9.761 -8.889 1.00 1.00 N ATOM 319 CA TYR A 22 14.019 -10.482 -8.265 1.00 1.00 C ATOM 320 C TYR A 22 15.342 -9.824 -8.621 1.00 1.00 C ATOM 321 O TYR A 22 15.437 -9.095 -9.610 1.00 1.00 O ATOM 322 CB TYR A 22 14.016 -11.932 -8.742 1.00 1.00 C ATOM 323 CG TYR A 22 14.941 -12.817 -7.946 1.00 1.00 C ATOM 324 CD1 TYR A 22 16.310 -12.742 -8.138 1.00 1.00 C ATOM 325 CD2 TYR A 22 14.423 -13.707 -7.021 1.00 1.00 C ATOM 326 CE1 TYR A 22 17.158 -13.557 -7.408 1.00 1.00 C ATOM 327 CE2 TYR A 22 15.271 -14.520 -6.291 1.00 1.00 C ATOM 328 CZ TYR A 22 16.635 -14.442 -6.488 1.00 1.00 C ATOM 329 OH TYR A 22 17.478 -15.252 -5.762 1.00 1.00 O ATOM 0 H TYR A 22 12.809 -9.946 -9.886 1.00 1.00 H new ATOM 0 HA TYR A 22 13.894 -10.458 -7.182 1.00 1.00 H new ATOM 0 HB2 TYR A 22 13.002 -12.327 -8.680 1.00 1.00 H new ATOM 0 HB3 TYR A 22 14.307 -11.964 -9.792 1.00 1.00 H new ATOM 0 HD1 TYR A 22 16.717 -12.047 -8.858 1.00 1.00 H new ATOM 0 HD2 TYR A 22 13.355 -13.767 -6.869 1.00 1.00 H new ATOM 0 HE1 TYR A 22 18.226 -13.500 -7.558 1.00 1.00 H new ATOM 0 HE2 TYR A 22 14.867 -15.214 -5.569 1.00 1.00 H new ATOM 0 HH TYR A 22 18.378 -14.865 -5.755 1.00 1.00 H new ATOM 339 N ALA A 23 16.364 -10.083 -7.818 1.00 1.00 N ATOM 340 CA ALA A 23 17.681 -9.513 -8.058 1.00 1.00 C ATOM 341 C ALA A 23 18.685 -10.619 -8.374 1.00 1.00 C ATOM 342 O ALA A 23 18.732 -11.117 -9.499 1.00 1.00 O ATOM 343 CB ALA A 23 18.129 -8.710 -6.839 1.00 1.00 C ATOM 0 H ALA A 23 16.306 -10.684 -6.996 1.00 1.00 H new ATOM 0 HA ALA A 23 17.629 -8.843 -8.916 1.00 1.00 H new ATOM 0 HB1 ALA A 23 19.116 -8.286 -7.025 1.00 1.00 H new ATOM 0 HB2 ALA A 23 17.418 -7.906 -6.652 1.00 1.00 H new ATOM 0 HB3 ALA A 23 18.174 -9.365 -5.969 1.00 1.00 H new ATOM 349 N TRP A 24 19.482 -11.008 -7.381 1.00 1.00 N ATOM 350 CA TRP A 24 20.474 -12.062 -7.563 1.00 1.00 C ATOM 351 C TRP A 24 20.796 -12.708 -6.223 1.00 1.00 C ATOM 352 O TRP A 24 20.284 -13.780 -5.900 1.00 1.00 O ATOM 353 CB TRP A 24 21.745 -11.500 -8.197 1.00 1.00 C ATOM 354 CG TRP A 24 21.943 -10.036 -7.930 1.00 1.00 C ATOM 355 CD1 TRP A 24 21.180 -9.002 -8.402 1.00 1.00 C ATOM 356 CD2 TRP A 24 22.985 -9.437 -7.131 1.00 1.00 C ATOM 357 NE1 TRP A 24 21.695 -7.826 -7.935 1.00 1.00 N ATOM 358 CE2 TRP A 24 22.791 -8.050 -7.161 1.00 1.00 C ATOM 359 CE3 TRP A 24 24.060 -9.940 -6.397 1.00 1.00 C ATOM 360 CZ2 TRP A 24 23.628 -7.176 -6.487 1.00 1.00 C ATOM 361 CZ3 TRP A 24 24.904 -9.070 -5.720 1.00 1.00 C ATOM 362 CH2 TRP A 24 24.688 -7.699 -5.765 1.00 1.00 C ATOM 0 H TRP A 24 19.459 -10.608 -6.443 1.00 1.00 H new ATOM 0 HA TRP A 24 20.062 -12.817 -8.232 1.00 1.00 H new ATOM 0 HB2 TRP A 24 22.606 -12.051 -7.819 1.00 1.00 H new ATOM 0 HB3 TRP A 24 21.709 -11.665 -9.274 1.00 1.00 H new ATOM 0 HD1 TRP A 24 20.313 -9.100 -9.039 1.00 1.00 H new ATOM 0 HE1 TRP A 24 21.310 -6.904 -8.139 1.00 1.00 H new ATOM 0 HE3 TRP A 24 24.235 -11.005 -6.356 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 23.458 -6.110 -6.524 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 25.735 -9.463 -5.154 1.00 1.00 H new ATOM 0 HH2 TRP A 24 25.352 -7.035 -5.232 1.00 1.00 H new ATOM 373 N TYR A 25 21.642 -12.048 -5.444 1.00 1.00 N ATOM 374 CA TYR A 25 22.033 -12.547 -4.136 1.00 1.00 C ATOM 375 C TYR A 25 21.023 -12.108 -3.078 1.00 1.00 C ATOM 376 O TYR A 25 21.287 -12.201 -1.879 1.00 1.00 O ATOM 377 CB TYR A 25 23.426 -12.031 -3.788 1.00 1.00 C ATOM 378 CG TYR A 25 23.407 -10.701 -3.072 1.00 1.00 C ATOM 379 CD1 TYR A 25 22.834 -9.595 -3.677 1.00 1.00 C ATOM 380 CD2 TYR A 25 23.957 -10.586 -1.806 1.00 1.00 C ATOM 381 CE1 TYR A 25 22.813 -8.377 -3.019 1.00 1.00 C ATOM 382 CE2 TYR A 25 23.933 -9.367 -1.149 1.00 1.00 C ATOM 383 CZ TYR A 25 23.362 -8.269 -1.759 1.00 1.00 C ATOM 384 OH TYR A 25 23.341 -7.059 -1.104 1.00 1.00 O ATOM 0 H TYR A 25 22.073 -11.159 -5.699 1.00 1.00 H new ATOM 0 HA TYR A 25 22.053 -13.637 -4.160 1.00 1.00 H new ATOM 0 HB2 TYR A 25 23.933 -12.766 -3.162 1.00 1.00 H new ATOM 0 HB3 TYR A 25 24.010 -11.935 -4.703 1.00 1.00 H new ATOM 0 HD1 TYR A 25 22.403 -9.683 -4.663 1.00 1.00 H new ATOM 0 HD2 TYR A 25 24.404 -11.447 -1.331 1.00 1.00 H new ATOM 0 HE1 TYR A 25 22.368 -7.514 -3.491 1.00 1.00 H new ATOM 0 HE2 TYR A 25 24.360 -9.276 -0.161 1.00 1.00 H new ATOM 0 HH TYR A 25 23.767 -7.154 -0.227 1.00 1.00 H new ATOM 394 N ASN A 26 19.870 -11.627 -3.530 1.00 1.00 N ATOM 395 CA ASN A 26 18.821 -11.168 -2.628 1.00 1.00 C ATOM 396 C ASN A 26 17.460 -11.600 -3.151 1.00 1.00 C ATOM 397 O ASN A 26 16.795 -10.855 -3.869 1.00 1.00 O ATOM 398 CB ASN A 26 18.868 -9.648 -2.504 1.00 1.00 C ATOM 399 CG ASN A 26 19.728 -9.240 -1.316 1.00 1.00 C ATOM 400 OD1 ASN A 26 20.585 -8.247 -1.518 1.00 1.00 O flip ATOM 401 ND2 ASN A 26 19.618 -9.814 -0.232 1.00 1.00 N flip ATOM 0 H ASN A 26 19.638 -11.545 -4.520 1.00 1.00 H new ATOM 0 HA ASN A 26 18.982 -11.611 -1.645 1.00 1.00 H new ATOM 0 HB2 ASN A 26 19.271 -9.214 -3.419 1.00 1.00 H new ATOM 0 HB3 ASN A 26 17.859 -9.255 -2.383 1.00 1.00 H new ATOM 0 HD21 ASN A 26 18.945 -10.573 -0.123 1.00 1.00 H new ATOM 0 HD22 ASN A 26 20.200 -9.531 0.556 1.00 1.00 H new ATOM 408 N GLU A 27 17.057 -12.811 -2.791 1.00 1.00 N ATOM 409 CA GLU A 27 15.775 -13.354 -3.224 1.00 1.00 C ATOM 410 C GLU A 27 14.630 -12.456 -2.772 1.00 1.00 C ATOM 411 O GLU A 27 13.534 -12.504 -3.332 1.00 1.00 O ATOM 412 CB GLU A 27 15.584 -14.758 -2.662 1.00 1.00 C ATOM 413 CG GLU A 27 14.155 -15.249 -2.873 1.00 1.00 C ATOM 414 CD GLU A 27 13.941 -16.577 -2.161 1.00 1.00 C ATOM 415 OE1 GLU A 27 14.835 -17.444 -2.236 1.00 1.00 O ATOM 416 OE2 GLU A 27 12.876 -16.750 -1.529 1.00 1.00 O ATOM 0 H GLU A 27 17.601 -13.438 -2.198 1.00 1.00 H new ATOM 0 HA GLU A 27 15.772 -13.400 -4.313 1.00 1.00 H new ATOM 0 HB2 GLU A 27 16.281 -15.443 -3.144 1.00 1.00 H new ATOM 0 HB3 GLU A 27 15.819 -14.761 -1.598 1.00 1.00 H new ATOM 0 HG2 GLU A 27 13.450 -14.509 -2.496 1.00 1.00 H new ATOM 0 HG3 GLU A 27 13.957 -15.364 -3.939 1.00 1.00 H new ATOM 423 N GLN A 28 14.885 -11.636 -1.756 1.00 1.00 N ATOM 424 CA GLN A 28 13.871 -10.730 -1.233 1.00 1.00 C ATOM 425 C GLN A 28 13.391 -9.785 -2.328 1.00 1.00 C ATOM 426 O GLN A 28 12.319 -9.190 -2.221 1.00 1.00 O ATOM 427 CB GLN A 28 14.444 -9.934 -0.065 1.00 1.00 C ATOM 428 CG GLN A 28 15.751 -9.243 -0.446 1.00 1.00 C ATOM 429 CD GLN A 28 16.738 -9.308 0.713 1.00 1.00 C ATOM 430 OE1 GLN A 28 17.376 -10.337 0.941 1.00 1.00 O ATOM 431 NE2 GLN A 28 16.864 -8.208 1.445 1.00 1.00 N ATOM 0 H GLN A 28 15.785 -11.582 -1.280 1.00 1.00 H new ATOM 0 HA GLN A 28 13.020 -11.315 -0.883 1.00 1.00 H new ATOM 0 HB2 GLN A 28 13.718 -9.188 0.259 1.00 1.00 H new ATOM 0 HB3 GLN A 28 14.616 -10.600 0.781 1.00 1.00 H new ATOM 0 HG2 GLN A 28 16.181 -9.721 -1.326 1.00 1.00 H new ATOM 0 HG3 GLN A 28 15.558 -8.203 -0.711 1.00 1.00 H new ATOM 0 HE21 GLN A 28 16.315 -7.379 1.219 1.00 1.00 H new ATOM 0 HE22 GLN A 28 17.510 -8.192 2.234 1.00 1.00 H new ATOM 440 N GLY A 29 14.187 -9.659 -3.383 1.00 1.00 N ATOM 441 CA GLY A 29 13.849 -8.791 -4.507 1.00 1.00 C ATOM 442 C GLY A 29 13.382 -7.425 -4.020 1.00 1.00 C ATOM 443 O GLY A 29 13.553 -7.080 -2.851 1.00 1.00 O ATOM 0 H GLY A 29 15.076 -10.149 -3.485 1.00 1.00 H new ATOM 0 HA2 GLY A 29 14.718 -8.673 -5.154 1.00 1.00 H new ATOM 0 HA3 GLY A 29 13.066 -9.255 -5.107 1.00 1.00 H new ATOM 447 N SER A 30 12.790 -6.652 -4.925 1.00 1.00 N ATOM 448 CA SER A 30 12.294 -5.320 -4.594 1.00 1.00 C ATOM 449 C SER A 30 11.348 -4.820 -5.676 1.00 1.00 C ATOM 450 O SER A 30 11.332 -5.341 -6.789 1.00 1.00 O ATOM 451 CB SER A 30 13.458 -4.349 -4.438 1.00 1.00 C ATOM 452 OG SER A 30 14.450 -4.601 -5.422 1.00 1.00 O ATOM 0 H SER A 30 12.642 -6.926 -5.896 1.00 1.00 H new ATOM 0 HA SER A 30 11.750 -5.380 -3.651 1.00 1.00 H new ATOM 0 HB2 SER A 30 13.099 -3.324 -4.529 1.00 1.00 H new ATOM 0 HB3 SER A 30 13.891 -4.448 -3.443 1.00 1.00 H new ATOM 0 HG SER A 30 14.026 -4.959 -6.230 1.00 1.00 H new ATOM 458 N CYS A 31 10.563 -3.805 -5.340 1.00 1.00 N ATOM 459 CA CYS A 31 9.614 -3.227 -6.279 1.00 1.00 C ATOM 460 C CYS A 31 10.357 -2.500 -7.391 1.00 1.00 C ATOM 461 O CYS A 31 11.056 -1.517 -7.146 1.00 1.00 O ATOM 462 CB CYS A 31 8.691 -2.257 -5.548 1.00 1.00 C ATOM 463 SG CYS A 31 7.800 -3.039 -4.187 1.00 1.00 S ATOM 0 H CYS A 31 10.566 -3.364 -4.420 1.00 1.00 H new ATOM 0 HA CYS A 31 9.017 -4.026 -6.719 1.00 1.00 H new ATOM 0 HB2 CYS A 31 9.278 -1.424 -5.162 1.00 1.00 H new ATOM 0 HB3 CYS A 31 7.974 -1.841 -6.255 1.00 1.00 H new ATOM 468 N GLN A 32 10.203 -2.990 -8.616 1.00 1.00 N ATOM 469 CA GLN A 32 10.859 -2.387 -9.772 1.00 1.00 C ATOM 470 C GLN A 32 9.961 -2.481 -10.995 1.00 1.00 C ATOM 471 O GLN A 32 9.362 -3.524 -11.258 1.00 1.00 O ATOM 472 CB GLN A 32 12.187 -3.088 -10.048 1.00 1.00 C ATOM 473 CG GLN A 32 13.284 -2.578 -9.117 1.00 1.00 C ATOM 474 CD GLN A 32 13.960 -3.744 -8.409 1.00 1.00 C ATOM 475 OE1 GLN A 32 13.304 -4.538 -7.734 1.00 1.00 O ATOM 476 NE2 GLN A 32 15.275 -3.848 -8.562 1.00 1.00 N ATOM 0 H GLN A 32 9.629 -3.804 -8.835 1.00 1.00 H new ATOM 0 HA GLN A 32 11.051 -1.336 -9.555 1.00 1.00 H new ATOM 0 HB2 GLN A 32 12.067 -4.164 -9.918 1.00 1.00 H new ATOM 0 HB3 GLN A 32 12.480 -2.922 -11.085 1.00 1.00 H new ATOM 0 HG2 GLN A 32 14.021 -2.013 -9.688 1.00 1.00 H new ATOM 0 HG3 GLN A 32 12.858 -1.895 -8.382 1.00 1.00 H new ATOM 0 HE21 GLN A 32 15.778 -3.167 -9.131 1.00 1.00 H new ATOM 0 HE22 GLN A 32 15.782 -4.609 -8.111 1.00 1.00 H new ATOM 485 N SER A 33 9.870 -1.388 -11.742 1.00 1.00 N ATOM 486 CA SER A 33 9.044 -1.351 -12.939 1.00 1.00 C ATOM 487 C SER A 33 9.435 -2.487 -13.877 1.00 1.00 C ATOM 488 O SER A 33 10.551 -3.002 -13.809 1.00 1.00 O ATOM 489 CB SER A 33 9.209 -0.009 -13.644 1.00 1.00 C ATOM 490 OG SER A 33 10.405 0.002 -14.413 1.00 1.00 O ATOM 0 H SER A 33 10.359 -0.516 -11.539 1.00 1.00 H new ATOM 0 HA SER A 33 7.999 -1.474 -12.653 1.00 1.00 H new ATOM 0 HB2 SER A 33 8.351 0.177 -14.291 1.00 1.00 H new ATOM 0 HB3 SER A 33 9.234 0.795 -12.908 1.00 1.00 H new ATOM 0 HG SER A 33 10.498 0.868 -14.861 1.00 1.00 H new ATOM 496 N THR A 34 8.513 -2.874 -14.751 1.00 1.00 N ATOM 497 CA THR A 34 8.763 -3.948 -15.702 1.00 1.00 C ATOM 498 C THR A 34 7.990 -3.709 -16.992 1.00 1.00 C ATOM 499 O THR A 34 6.922 -3.098 -16.983 1.00 1.00 O ATOM 500 CB THR A 34 8.363 -5.288 -15.094 1.00 1.00 C ATOM 501 OG1 THR A 34 7.026 -5.223 -14.619 1.00 1.00 O ATOM 502 CG2 THR A 34 9.308 -5.672 -13.957 1.00 1.00 C ATOM 0 H THR A 34 7.584 -2.458 -14.820 1.00 1.00 H new ATOM 0 HA THR A 34 9.828 -3.966 -15.933 1.00 1.00 H new ATOM 0 HB THR A 34 8.432 -6.053 -15.867 1.00 1.00 H new ATOM 0 HG1 THR A 34 6.476 -5.876 -15.100 1.00 1.00 H new ATOM 0 HG21 THR A 34 9.003 -6.631 -13.539 1.00 1.00 H new ATOM 0 HG22 THR A 34 10.325 -5.750 -14.340 1.00 1.00 H new ATOM 0 HG23 THR A 34 9.271 -4.909 -13.180 1.00 1.00 H new ATOM 510 N ILE A 35 8.536 -4.197 -18.104 1.00 1.00 N ATOM 511 CA ILE A 35 7.892 -4.039 -19.402 1.00 1.00 C ATOM 512 C ILE A 35 6.538 -4.730 -19.401 1.00 1.00 C ATOM 513 O ILE A 35 5.593 -4.265 -20.036 1.00 1.00 O ATOM 514 CB ILE A 35 8.771 -4.620 -20.503 1.00 1.00 C ATOM 515 CG1 ILE A 35 10.237 -4.294 -20.241 1.00 1.00 C ATOM 516 CG2 ILE A 35 8.343 -4.089 -21.866 1.00 1.00 C ATOM 517 CD1 ILE A 35 11.040 -5.561 -19.965 1.00 1.00 C ATOM 0 H ILE A 35 9.421 -4.704 -18.130 1.00 1.00 H new ATOM 0 HA ILE A 35 7.748 -2.975 -19.592 1.00 1.00 H new ATOM 0 HB ILE A 35 8.652 -5.703 -20.503 1.00 1.00 H new ATOM 0 HG12 ILE A 35 10.657 -3.774 -21.102 1.00 1.00 H new ATOM 0 HG13 ILE A 35 10.316 -3.617 -19.390 1.00 1.00 H new ATOM 0 HG21 ILE A 35 8.982 -4.515 -22.639 1.00 1.00 H new ATOM 0 HG22 ILE A 35 7.307 -4.369 -22.057 1.00 1.00 H new ATOM 0 HG23 ILE A 35 8.433 -3.003 -21.878 1.00 1.00 H new ATOM 0 HD11 ILE A 35 12.082 -5.299 -19.782 1.00 1.00 H new ATOM 0 HD12 ILE A 35 10.633 -6.066 -19.089 1.00 1.00 H new ATOM 0 HD13 ILE A 35 10.979 -6.225 -20.827 1.00 1.00 H new ATOM 529 N SER A 36 6.446 -5.840 -18.674 1.00 1.00 N ATOM 530 CA SER A 36 5.201 -6.587 -18.580 1.00 1.00 C ATOM 531 C SER A 36 4.145 -5.728 -17.902 1.00 1.00 C ATOM 532 O SER A 36 2.948 -5.871 -18.160 1.00 1.00 O ATOM 533 CB SER A 36 5.423 -7.869 -17.785 1.00 1.00 C ATOM 534 OG SER A 36 5.417 -7.594 -16.391 1.00 1.00 O ATOM 0 H SER A 36 7.220 -6.240 -18.143 1.00 1.00 H new ATOM 0 HA SER A 36 4.861 -6.850 -19.581 1.00 1.00 H new ATOM 0 HB2 SER A 36 4.643 -8.592 -18.023 1.00 1.00 H new ATOM 0 HB3 SER A 36 6.373 -8.321 -18.069 1.00 1.00 H new ATOM 0 HG SER A 36 5.559 -8.426 -15.893 1.00 1.00 H new ATOM 540 N ALA A 37 4.601 -4.826 -17.040 1.00 1.00 N ATOM 541 CA ALA A 37 3.711 -3.925 -16.322 1.00 1.00 C ATOM 542 C ALA A 37 3.020 -2.984 -17.298 1.00 1.00 C ATOM 543 O ALA A 37 2.036 -2.329 -16.955 1.00 1.00 O ATOM 544 CB ALA A 37 4.502 -3.122 -15.296 1.00 1.00 C ATOM 0 H ALA A 37 5.589 -4.700 -16.821 1.00 1.00 H new ATOM 0 HA ALA A 37 2.954 -4.514 -15.805 1.00 1.00 H new ATOM 0 HB1 ALA A 37 3.829 -2.450 -14.763 1.00 1.00 H new ATOM 0 HB2 ALA A 37 4.973 -3.802 -14.586 1.00 1.00 H new ATOM 0 HB3 ALA A 37 5.270 -2.539 -15.804 1.00 1.00 H new ATOM 550 N LEU A 38 3.541 -2.922 -18.520 1.00 1.00 N ATOM 551 CA LEU A 38 2.978 -2.067 -19.555 1.00 1.00 C ATOM 552 C LEU A 38 1.555 -2.502 -19.871 1.00 1.00 C ATOM 553 O LEU A 38 0.695 -1.675 -20.174 1.00 1.00 O ATOM 554 CB LEU A 38 3.840 -2.146 -20.811 1.00 1.00 C ATOM 555 CG LEU A 38 5.201 -1.493 -20.589 1.00 1.00 C ATOM 556 CD1 LEU A 38 6.012 -1.487 -21.881 1.00 1.00 C ATOM 557 CD2 LEU A 38 5.029 -0.071 -20.062 1.00 1.00 C ATOM 0 H LEU A 38 4.357 -3.458 -18.817 1.00 1.00 H new ATOM 0 HA LEU A 38 2.960 -1.037 -19.199 1.00 1.00 H new ATOM 0 HB2 LEU A 38 3.977 -3.189 -21.096 1.00 1.00 H new ATOM 0 HB3 LEU A 38 3.328 -1.654 -21.638 1.00 1.00 H new ATOM 0 HG LEU A 38 5.744 -2.076 -19.846 1.00 1.00 H new ATOM 0 HD11 LEU A 38 6.979 -1.017 -21.701 1.00 1.00 H new ATOM 0 HD12 LEU A 38 6.164 -2.512 -22.220 1.00 1.00 H new ATOM 0 HD13 LEU A 38 5.473 -0.928 -22.646 1.00 1.00 H new ATOM 0 HD21 LEU A 38 6.009 0.381 -19.909 1.00 1.00 H new ATOM 0 HD22 LEU A 38 4.466 0.519 -20.785 1.00 1.00 H new ATOM 0 HD23 LEU A 38 4.489 -0.097 -19.115 1.00 1.00 H new ATOM 569 N TRP A 39 1.311 -3.806 -19.789 1.00 1.00 N ATOM 570 CA TRP A 39 -0.012 -4.354 -20.057 1.00 1.00 C ATOM 571 C TRP A 39 -1.004 -3.805 -19.041 1.00 1.00 C ATOM 572 O TRP A 39 -2.210 -3.768 -19.287 1.00 1.00 O ATOM 573 CB TRP A 39 0.024 -5.880 -19.984 1.00 1.00 C ATOM 574 CG TRP A 39 1.350 -6.449 -20.397 1.00 1.00 C ATOM 575 CD1 TRP A 39 1.916 -7.613 -19.955 1.00 1.00 C ATOM 576 CD2 TRP A 39 2.282 -5.876 -21.339 1.00 1.00 C ATOM 577 NE1 TRP A 39 3.127 -7.775 -20.570 1.00 1.00 N ATOM 578 CE2 TRP A 39 3.381 -6.740 -21.416 1.00 1.00 C ATOM 579 CE3 TRP A 39 2.292 -4.720 -22.121 1.00 1.00 C ATOM 580 CZ2 TRP A 39 4.466 -6.481 -22.238 1.00 1.00 C ATOM 581 CZ3 TRP A 39 3.374 -4.453 -22.947 1.00 1.00 C ATOM 582 CH2 TRP A 39 4.452 -5.326 -23.005 1.00 1.00 C ATOM 0 H TRP A 39 2.013 -4.502 -19.539 1.00 1.00 H new ATOM 0 HA TRP A 39 -0.324 -4.062 -21.060 1.00 1.00 H new ATOM 0 HB2 TRP A 39 -0.201 -6.196 -18.965 1.00 1.00 H new ATOM 0 HB3 TRP A 39 -0.757 -6.289 -20.625 1.00 1.00 H new ATOM 0 HD1 TRP A 39 1.479 -8.292 -19.238 1.00 1.00 H new ATOM 0 HE1 TRP A 39 3.754 -8.564 -20.415 1.00 1.00 H new ATOM 0 HE3 TRP A 39 1.458 -4.034 -22.083 1.00 1.00 H new ATOM 0 HZ2 TRP A 39 5.303 -7.163 -22.280 1.00 1.00 H new ATOM 0 HZ3 TRP A 39 3.378 -3.558 -23.551 1.00 1.00 H new ATOM 0 HH2 TRP A 39 5.287 -5.104 -23.653 1.00 1.00 H new ATOM 593 N LYS A 40 -0.478 -3.367 -17.903 1.00 1.00 N ATOM 594 CA LYS A 40 -1.295 -2.801 -16.837 1.00 1.00 C ATOM 595 C LYS A 40 -0.764 -1.424 -16.460 1.00 1.00 C ATOM 596 O LYS A 40 -0.727 -1.059 -15.285 1.00 1.00 O ATOM 597 CB LYS A 40 -1.272 -3.720 -15.617 1.00 1.00 C ATOM 598 CG LYS A 40 0.156 -4.105 -15.241 1.00 1.00 C ATOM 599 CD LYS A 40 0.174 -5.303 -14.293 1.00 1.00 C ATOM 600 CE LYS A 40 1.488 -5.377 -13.519 1.00 1.00 C ATOM 601 NZ LYS A 40 1.530 -4.364 -12.426 1.00 1.00 N ATOM 0 H LYS A 40 0.520 -3.394 -17.694 1.00 1.00 H new ATOM 0 HA LYS A 40 -2.323 -2.705 -17.187 1.00 1.00 H new ATOM 0 HB2 LYS A 40 -1.751 -3.221 -14.774 1.00 1.00 H new ATOM 0 HB3 LYS A 40 -1.851 -4.620 -15.826 1.00 1.00 H new ATOM 0 HG2 LYS A 40 0.721 -4.343 -16.143 1.00 1.00 H new ATOM 0 HG3 LYS A 40 0.652 -3.257 -14.769 1.00 1.00 H new ATOM 0 HD2 LYS A 40 -0.659 -5.229 -13.594 1.00 1.00 H new ATOM 0 HD3 LYS A 40 0.032 -6.222 -14.862 1.00 1.00 H new ATOM 0 HE2 LYS A 40 1.609 -6.375 -13.098 1.00 1.00 H new ATOM 0 HE3 LYS A 40 2.323 -5.215 -14.200 1.00 1.00 H new ATOM 0 HZ1 LYS A 40 2.342 -4.557 -11.805 1.00 1.00 H new ATOM 0 HZ2 LYS A 40 1.626 -3.414 -12.837 1.00 1.00 H new ATOM 0 HZ3 LYS A 40 0.651 -4.414 -11.872 1.00 1.00 H new ATOM 615 N LYS A 41 -0.346 -0.668 -17.471 1.00 1.00 N ATOM 616 CA LYS A 41 0.196 0.673 -17.266 1.00 1.00 C ATOM 617 C LYS A 41 -0.497 1.362 -16.097 1.00 1.00 C ATOM 618 O LYS A 41 -1.636 1.815 -16.215 1.00 1.00 O ATOM 619 CB LYS A 41 0.027 1.503 -18.535 1.00 1.00 C ATOM 620 CG LYS A 41 0.906 2.750 -18.500 1.00 1.00 C ATOM 621 CD LYS A 41 2.243 2.504 -19.194 1.00 1.00 C ATOM 622 CE LYS A 41 3.378 2.386 -18.181 1.00 1.00 C ATOM 623 NZ LYS A 41 4.633 3.000 -18.700 1.00 1.00 N ATOM 0 H LYS A 41 -0.372 -0.963 -18.447 1.00 1.00 H new ATOM 0 HA LYS A 41 1.257 0.584 -17.034 1.00 1.00 H new ATOM 0 HB2 LYS A 41 0.283 0.898 -19.405 1.00 1.00 H new ATOM 0 HB3 LYS A 41 -1.018 1.794 -18.646 1.00 1.00 H new ATOM 0 HG2 LYS A 41 0.388 3.577 -18.986 1.00 1.00 H new ATOM 0 HG3 LYS A 41 1.080 3.047 -17.466 1.00 1.00 H new ATOM 0 HD2 LYS A 41 2.185 1.591 -19.787 1.00 1.00 H new ATOM 0 HD3 LYS A 41 2.452 3.320 -19.885 1.00 1.00 H new ATOM 0 HE2 LYS A 41 3.090 2.874 -17.250 1.00 1.00 H new ATOM 0 HE3 LYS A 41 3.553 1.336 -17.949 1.00 1.00 H new ATOM 0 HZ1 LYS A 41 5.411 2.815 -18.035 1.00 1.00 H new ATOM 0 HZ2 LYS A 41 4.864 2.587 -19.626 1.00 1.00 H new ATOM 0 HZ3 LYS A 41 4.501 4.027 -18.802 1.00 1.00 H new ATOM 637 N CYS A 42 0.203 1.441 -14.972 1.00 1.00 N ATOM 638 CA CYS A 42 -0.331 2.077 -13.772 1.00 1.00 C ATOM 639 C CYS A 42 -1.028 3.384 -14.131 1.00 1.00 C ATOM 640 O CYS A 42 -0.513 4.113 -15.004 1.00 0.00 O ATOM 641 CB CYS A 42 0.804 2.345 -12.790 1.00 1.00 C ATOM 642 SG CYS A 42 0.218 2.637 -11.111 1.00 1.00 S ATOM 643 OXT CYS A 42 -2.089 3.674 -13.539 1.00 0.00 O ATOM 0 H CYS A 42 1.147 1.071 -14.865 1.00 1.00 H new ATOM 0 HA CYS A 42 -1.060 1.410 -13.310 1.00 1.00 H new ATOM 0 HB2 CYS A 42 1.486 1.495 -12.789 1.00 1.00 H new ATOM 0 HB3 CYS A 42 1.374 3.211 -13.127 1.00 1.00 H new TER 648 CYS A 42