USER MOD reduce.3.24.130724 H: found=0, std=0, add=282, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 282 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 Single : A 1 GLY N :NH3+ -179:sc= 0.277 (180deg=0.227) USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 SER OG : rot 75:sc= 0.0123 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.0688 K(o=-0.069,f=-1.8!) USER MOD Single : A 19 ASN : amide:sc= 0 X(o=0,f=-0.041) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 ASN : amide:sc= 0.845 K(o=0.85,f=-0.19) USER MOD Single : A 31 TYR OH : rot -112:sc= 1.63 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 41 THR OG1 : rot -134:sc= 0.846 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 48 TYR OH : rot -124:sc= 0.0414 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -7.243 -7.044 -3.136 1.00 0.00 N ATOM 2 CA GLY A 1 -7.094 -7.431 -1.733 1.00 0.00 C ATOM 3 C GLY A 1 -7.361 -6.234 -0.846 1.00 0.00 C ATOM 4 O GLY A 1 -8.286 -5.468 -1.120 1.00 0.00 O ATOM 0 H1 GLY A 1 -7.076 -7.871 -3.744 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.206 -6.685 -3.297 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.553 -6.300 -3.366 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.787 -8.237 -1.492 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -6.088 -7.811 -1.555 1.00 0.00 H new ATOM 10 N GLU A 2 -6.583 -6.085 0.222 1.00 0.00 N ATOM 11 CA GLU A 2 -6.761 -5.039 1.218 1.00 0.00 C ATOM 12 C GLU A 2 -6.488 -3.653 0.636 1.00 0.00 C ATOM 13 O GLU A 2 -7.283 -2.733 0.843 1.00 0.00 O ATOM 14 CB GLU A 2 -5.914 -5.358 2.463 1.00 0.00 C ATOM 15 CG GLU A 2 -4.404 -5.289 2.193 1.00 0.00 C ATOM 16 CD GLU A 2 -3.534 -6.178 3.094 1.00 0.00 C ATOM 17 OE1 GLU A 2 -3.999 -6.631 4.163 1.00 0.00 O ATOM 18 OE2 GLU A 2 -2.387 -6.496 2.693 1.00 0.00 O ATOM 0 H GLU A 2 -5.796 -6.702 0.421 1.00 0.00 H new ATOM 0 HA GLU A 2 -7.804 -5.016 1.532 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -6.168 -4.657 3.258 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -6.168 -6.355 2.823 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -4.224 -5.567 1.154 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -4.078 -4.255 2.307 1.00 0.00 H new ATOM 25 N CYS A 3 -5.387 -3.484 -0.099 1.00 0.00 N ATOM 26 CA CYS A 3 -4.983 -2.149 -0.488 1.00 0.00 C ATOM 27 C CYS A 3 -5.771 -1.671 -1.704 1.00 0.00 C ATOM 28 O CYS A 3 -6.109 -0.491 -1.784 1.00 0.00 O ATOM 29 CB CYS A 3 -3.489 -2.058 -0.719 1.00 0.00 C ATOM 30 SG CYS A 3 -2.968 -0.337 -0.634 1.00 0.00 S ATOM 0 H CYS A 3 -4.780 -4.236 -0.425 1.00 0.00 H new ATOM 0 HA CYS A 3 -5.216 -1.481 0.341 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -2.959 -2.646 0.030 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -3.235 -2.478 -1.692 1.00 0.00 H new ATOM 35 N GLU A 4 -6.148 -2.585 -2.607 1.00 0.00 N ATOM 36 CA GLU A 4 -7.083 -2.272 -3.682 1.00 0.00 C ATOM 37 C GLU A 4 -8.390 -1.734 -3.094 1.00 0.00 C ATOM 38 O GLU A 4 -8.956 -0.796 -3.649 1.00 0.00 O ATOM 39 CB GLU A 4 -7.343 -3.517 -4.548 1.00 0.00 C ATOM 40 CG GLU A 4 -6.218 -3.729 -5.572 1.00 0.00 C ATOM 41 CD GLU A 4 -6.224 -5.115 -6.225 1.00 0.00 C ATOM 42 OE1 GLU A 4 -6.510 -6.134 -5.555 1.00 0.00 O ATOM 43 OE2 GLU A 4 -5.897 -5.229 -7.426 1.00 0.00 O ATOM 0 H GLU A 4 -5.815 -3.549 -2.610 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.647 -1.504 -4.320 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -7.427 -4.396 -3.909 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -8.295 -3.409 -5.068 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.302 -2.971 -6.351 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.258 -3.575 -5.079 1.00 0.00 H new ATOM 50 N GLN A 5 -8.857 -2.289 -1.967 1.00 0.00 N ATOM 51 CA GLN A 5 -10.064 -1.818 -1.293 1.00 0.00 C ATOM 52 C GLN A 5 -9.850 -0.393 -0.786 1.00 0.00 C ATOM 53 O GLN A 5 -10.689 0.474 -1.019 1.00 0.00 O ATOM 54 CB GLN A 5 -10.417 -2.767 -0.134 1.00 0.00 C ATOM 55 CG GLN A 5 -11.919 -2.840 0.172 1.00 0.00 C ATOM 56 CD GLN A 5 -12.383 -1.696 1.068 1.00 0.00 C ATOM 57 OE1 GLN A 5 -12.179 -1.735 2.280 1.00 0.00 O ATOM 58 NE2 GLN A 5 -13.030 -0.682 0.523 1.00 0.00 N ATOM 0 H GLN A 5 -8.405 -3.076 -1.501 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.896 -1.811 -1.997 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.055 -3.767 -0.373 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -9.889 -2.443 0.762 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.480 -2.817 -0.763 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -12.143 -3.791 0.655 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.192 -0.663 -0.484 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.367 0.082 1.109 1.00 0.00 H new ATOM 67 N CYS A 6 -8.731 -0.153 -0.101 1.00 0.00 N ATOM 68 CA CYS A 6 -8.438 1.159 0.457 1.00 0.00 C ATOM 69 C CYS A 6 -8.357 2.224 -0.641 1.00 0.00 C ATOM 70 O CYS A 6 -8.916 3.309 -0.487 1.00 0.00 O ATOM 71 CB CYS A 6 -7.162 1.104 1.298 1.00 0.00 C ATOM 72 SG CYS A 6 -7.175 2.343 2.618 1.00 0.00 S ATOM 0 H CYS A 6 -8.013 -0.855 0.079 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.258 1.448 1.115 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.056 0.110 1.733 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.296 1.265 0.656 1.00 0.00 H new ATOM 77 N PHE A 7 -7.742 1.901 -1.783 1.00 0.00 N ATOM 78 CA PHE A 7 -7.718 2.792 -2.936 1.00 0.00 C ATOM 79 C PHE A 7 -9.121 3.106 -3.448 1.00 0.00 C ATOM 80 O PHE A 7 -9.373 4.253 -3.826 1.00 0.00 O ATOM 81 CB PHE A 7 -6.857 2.210 -4.063 1.00 0.00 C ATOM 82 CG PHE A 7 -5.601 3.024 -4.266 1.00 0.00 C ATOM 83 CD1 PHE A 7 -4.463 2.755 -3.483 1.00 0.00 C ATOM 84 CD2 PHE A 7 -5.611 4.130 -5.139 1.00 0.00 C ATOM 85 CE1 PHE A 7 -3.350 3.609 -3.574 1.00 0.00 C ATOM 86 CE2 PHE A 7 -4.472 4.945 -5.258 1.00 0.00 C ATOM 87 CZ PHE A 7 -3.338 4.691 -4.469 1.00 0.00 C ATOM 0 H PHE A 7 -7.251 1.019 -1.929 1.00 0.00 H new ATOM 0 HA PHE A 7 -7.272 3.729 -2.603 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -6.592 1.180 -3.826 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -7.432 2.187 -4.989 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -4.445 1.903 -2.820 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -6.495 4.352 -5.718 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -2.490 3.430 -2.945 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -4.469 5.768 -5.957 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.465 5.322 -4.550 1.00 0.00 H new ATOM 97 N SER A 8 -10.031 2.127 -3.461 1.00 0.00 N ATOM 98 CA SER A 8 -11.413 2.359 -3.850 1.00 0.00 C ATOM 99 C SER A 8 -12.086 3.376 -2.921 1.00 0.00 C ATOM 100 O SER A 8 -12.886 4.174 -3.409 1.00 0.00 O ATOM 101 CB SER A 8 -12.182 1.035 -3.924 1.00 0.00 C ATOM 102 OG SER A 8 -11.723 0.284 -5.038 1.00 0.00 O ATOM 0 H SER A 8 -9.826 1.161 -3.203 1.00 0.00 H new ATOM 0 HA SER A 8 -11.425 2.795 -4.849 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.039 0.467 -3.005 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.251 1.227 -4.017 1.00 0.00 H new ATOM 0 HG SER A 8 -10.844 -0.098 -4.835 1.00 0.00 H new ATOM 108 N ASP A 9 -11.700 3.461 -1.641 1.00 0.00 N ATOM 109 CA ASP A 9 -12.211 4.481 -0.712 1.00 0.00 C ATOM 110 C ASP A 9 -11.478 5.824 -0.913 1.00 0.00 C ATOM 111 O ASP A 9 -11.293 6.617 0.015 1.00 0.00 O ATOM 112 CB ASP A 9 -12.028 3.956 0.726 1.00 0.00 C ATOM 113 CG ASP A 9 -13.048 4.527 1.715 1.00 0.00 C ATOM 114 OD1 ASP A 9 -12.816 5.576 2.365 1.00 0.00 O ATOM 115 OD2 ASP A 9 -14.054 3.824 1.980 1.00 0.00 O ATOM 0 H ASP A 9 -11.024 2.824 -1.219 1.00 0.00 H new ATOM 0 HA ASP A 9 -13.268 4.665 -0.904 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -12.107 2.869 0.721 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -11.023 4.201 1.069 1.00 0.00 H new ATOM 120 N GLY A 10 -11.138 6.159 -2.160 1.00 0.00 N ATOM 121 CA GLY A 10 -10.345 7.325 -2.523 1.00 0.00 C ATOM 122 C GLY A 10 -8.998 7.384 -1.795 1.00 0.00 C ATOM 123 O GLY A 10 -8.529 8.495 -1.518 1.00 0.00 O ATOM 0 H GLY A 10 -11.419 5.604 -2.968 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -10.170 7.318 -3.599 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -10.913 8.228 -2.298 1.00 0.00 H new ATOM 127 N GLY A 11 -8.410 6.248 -1.416 1.00 0.00 N ATOM 128 CA GLY A 11 -7.157 6.207 -0.681 1.00 0.00 C ATOM 129 C GLY A 11 -5.979 6.676 -1.537 1.00 0.00 C ATOM 130 O GLY A 11 -6.039 6.598 -2.762 1.00 0.00 O ATOM 0 H GLY A 11 -8.798 5.326 -1.615 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -7.235 6.836 0.205 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -6.972 5.190 -0.335 1.00 0.00 H new ATOM 134 N ASP A 12 -4.909 7.159 -0.892 1.00 0.00 N ATOM 135 CA ASP A 12 -3.603 7.363 -1.524 1.00 0.00 C ATOM 136 C ASP A 12 -2.537 6.560 -0.771 1.00 0.00 C ATOM 137 O ASP A 12 -2.430 5.352 -0.965 1.00 0.00 O ATOM 138 CB ASP A 12 -3.260 8.857 -1.615 1.00 0.00 C ATOM 139 CG ASP A 12 -3.746 9.504 -2.900 1.00 0.00 C ATOM 140 OD1 ASP A 12 -3.098 9.303 -3.954 1.00 0.00 O ATOM 141 OD2 ASP A 12 -4.625 10.389 -2.799 1.00 0.00 O ATOM 0 H ASP A 12 -4.928 7.421 0.094 1.00 0.00 H new ATOM 0 HA ASP A 12 -3.636 6.995 -2.550 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -3.701 9.377 -0.764 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -2.180 8.981 -1.539 1.00 0.00 H new ATOM 146 N CYS A 13 -1.815 7.182 0.169 1.00 0.00 N ATOM 147 CA CYS A 13 -0.672 6.576 0.847 1.00 0.00 C ATOM 148 C CYS A 13 -0.786 6.760 2.353 1.00 0.00 C ATOM 149 O CYS A 13 -0.681 5.778 3.089 1.00 0.00 O ATOM 150 CB CYS A 13 0.647 7.138 0.294 1.00 0.00 C ATOM 151 SG CYS A 13 1.058 6.541 -1.361 1.00 0.00 S ATOM 0 H CYS A 13 -2.014 8.132 0.481 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.673 5.504 0.650 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.587 8.226 0.273 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.456 6.877 0.976 1.00 0.00 H new ATOM 156 N THR A 14 -1.028 7.982 2.826 1.00 0.00 N ATOM 157 CA THR A 14 -1.219 8.264 4.241 1.00 0.00 C ATOM 158 C THR A 14 -2.471 7.541 4.728 1.00 0.00 C ATOM 159 O THR A 14 -2.392 6.736 5.657 1.00 0.00 O ATOM 160 CB THR A 14 -1.292 9.785 4.469 1.00 0.00 C ATOM 161 OG1 THR A 14 -0.174 10.390 3.847 1.00 0.00 O ATOM 162 CG2 THR A 14 -1.278 10.158 5.955 1.00 0.00 C ATOM 0 H THR A 14 -1.097 8.807 2.231 1.00 0.00 H new ATOM 0 HA THR A 14 -0.373 7.896 4.821 1.00 0.00 H new ATOM 0 HB THR A 14 -2.232 10.137 4.044 1.00 0.00 H new ATOM 0 HG1 THR A 14 -0.209 11.360 3.983 1.00 0.00 H new ATOM 0 HG21 THR A 14 -1.331 11.242 6.059 1.00 0.00 H new ATOM 0 HG22 THR A 14 -2.135 9.703 6.452 1.00 0.00 H new ATOM 0 HG23 THR A 14 -0.358 9.795 6.413 1.00 0.00 H new ATOM 170 N THR A 15 -3.613 7.768 4.074 1.00 0.00 N ATOM 171 CA THR A 15 -4.918 7.388 4.605 1.00 0.00 C ATOM 172 C THR A 15 -5.226 5.895 4.359 1.00 0.00 C ATOM 173 O THR A 15 -6.393 5.502 4.327 1.00 0.00 O ATOM 174 CB THR A 15 -5.895 8.335 3.860 1.00 0.00 C ATOM 175 OG1 THR A 15 -7.121 8.515 4.530 1.00 0.00 O ATOM 176 CG2 THR A 15 -6.141 7.950 2.393 1.00 0.00 C ATOM 0 H THR A 15 -3.655 8.221 3.161 1.00 0.00 H new ATOM 0 HA THR A 15 -4.988 7.492 5.688 1.00 0.00 H new ATOM 0 HB THR A 15 -5.372 9.292 3.859 1.00 0.00 H new ATOM 0 HG1 THR A 15 -7.691 9.122 4.012 1.00 0.00 H new ATOM 0 HG21 THR A 15 -6.834 8.660 1.942 1.00 0.00 H new ATOM 0 HG22 THR A 15 -5.197 7.969 1.849 1.00 0.00 H new ATOM 0 HG23 THR A 15 -6.567 6.948 2.346 1.00 0.00 H new ATOM 184 N CYS A 16 -4.204 5.032 4.396 1.00 0.00 N ATOM 185 CA CYS A 16 -4.229 3.600 4.099 1.00 0.00 C ATOM 186 C CYS A 16 -2.951 2.923 4.621 1.00 0.00 C ATOM 187 O CYS A 16 -2.984 1.730 4.924 1.00 0.00 O ATOM 188 CB CYS A 16 -4.352 3.400 2.578 1.00 0.00 C ATOM 189 SG CYS A 16 -5.980 3.805 1.895 1.00 0.00 S ATOM 0 H CYS A 16 -3.268 5.343 4.654 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.086 3.144 4.596 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -3.601 4.015 2.082 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -4.121 2.361 2.341 1.00 0.00 H new ATOM 194 N PHE A 17 -1.847 3.661 4.816 1.00 0.00 N ATOM 195 CA PHE A 17 -0.801 3.228 5.736 1.00 0.00 C ATOM 196 C PHE A 17 -1.291 3.356 7.181 1.00 0.00 C ATOM 197 O PHE A 17 -1.047 2.474 8.007 1.00 0.00 O ATOM 198 CB PHE A 17 0.478 4.056 5.548 1.00 0.00 C ATOM 199 CG PHE A 17 1.615 3.501 6.379 1.00 0.00 C ATOM 200 CD1 PHE A 17 2.051 2.199 6.106 1.00 0.00 C ATOM 201 CD2 PHE A 17 2.178 4.206 7.459 1.00 0.00 C ATOM 202 CE1 PHE A 17 3.017 1.575 6.909 1.00 0.00 C ATOM 203 CE2 PHE A 17 3.172 3.594 8.248 1.00 0.00 C ATOM 204 CZ PHE A 17 3.583 2.277 7.975 1.00 0.00 C ATOM 0 H PHE A 17 -1.663 4.550 4.351 1.00 0.00 H new ATOM 0 HA PHE A 17 -0.570 2.185 5.520 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.761 4.059 4.495 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.289 5.092 5.831 1.00 0.00 H new ATOM 0 HD1 PHE A 17 1.637 1.666 5.263 1.00 0.00 H new ATOM 0 HD2 PHE A 17 1.850 5.211 7.682 1.00 0.00 H new ATOM 0 HE1 PHE A 17 3.321 0.559 6.704 1.00 0.00 H new ATOM 0 HE2 PHE A 17 3.620 4.139 9.066 1.00 0.00 H new ATOM 0 HZ PHE A 17 4.337 1.808 8.590 1.00 0.00 H new ATOM 214 N ASN A 18 -2.005 4.449 7.471 1.00 0.00 N ATOM 215 CA ASN A 18 -2.629 4.784 8.748 1.00 0.00 C ATOM 216 C ASN A 18 -1.694 4.618 9.951 1.00 0.00 C ATOM 217 O ASN A 18 -2.068 4.115 11.017 1.00 0.00 O ATOM 218 CB ASN A 18 -3.892 3.952 8.944 1.00 0.00 C ATOM 219 CG ASN A 18 -4.877 4.628 9.895 1.00 0.00 C ATOM 220 OD1 ASN A 18 -4.811 5.830 10.130 1.00 0.00 O ATOM 221 ND2 ASN A 18 -5.795 3.889 10.492 1.00 0.00 N ATOM 0 H ASN A 18 -2.171 5.170 6.769 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.880 5.844 8.701 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.373 3.789 7.979 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.623 2.971 9.336 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.448 4.318 11.148 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -5.851 2.889 10.297 1.00 0.00 H new ATOM 228 N ASN A 19 -0.446 5.009 9.759 1.00 0.00 N ATOM 229 CA ASN A 19 0.691 4.756 10.619 1.00 0.00 C ATOM 230 C ASN A 19 0.833 3.314 11.105 1.00 0.00 C ATOM 231 O ASN A 19 0.672 3.007 12.286 1.00 0.00 O ATOM 232 CB ASN A 19 0.941 5.843 11.669 1.00 0.00 C ATOM 233 CG ASN A 19 2.417 5.873 12.061 1.00 0.00 C ATOM 234 OD1 ASN A 19 2.903 4.977 12.739 1.00 0.00 O ATOM 235 ND2 ASN A 19 3.161 6.878 11.628 1.00 0.00 N ATOM 0 H ASN A 19 -0.185 5.552 8.936 1.00 0.00 H new ATOM 0 HA ASN A 19 1.550 4.852 9.955 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.643 6.814 11.275 1.00 0.00 H new ATOM 0 HB3 ASN A 19 0.328 5.655 12.550 1.00 0.00 H new ATOM 0 HD21 ASN A 19 4.154 6.914 11.858 1.00 0.00 H new ATOM 0 HD22 ASN A 19 2.741 7.617 11.064 1.00 0.00 H new ATOM 242 N GLY A 20 1.035 2.397 10.159 1.00 0.00 N ATOM 243 CA GLY A 20 1.558 1.063 10.432 1.00 0.00 C ATOM 244 C GLY A 20 0.483 0.056 10.837 1.00 0.00 C ATOM 245 O GLY A 20 0.786 -1.122 11.038 1.00 0.00 O ATOM 0 H GLY A 20 0.837 2.563 9.172 1.00 0.00 H new ATOM 0 HA2 GLY A 20 2.073 0.695 9.545 1.00 0.00 H new ATOM 0 HA3 GLY A 20 2.301 1.129 11.227 1.00 0.00 H new ATOM 249 N THR A 21 -0.779 0.480 10.897 1.00 0.00 N ATOM 250 CA THR A 21 -1.906 -0.309 11.340 1.00 0.00 C ATOM 251 C THR A 21 -3.028 -0.271 10.272 1.00 0.00 C ATOM 252 O THR A 21 -4.093 -0.859 10.472 1.00 0.00 O ATOM 253 CB THR A 21 -2.209 0.233 12.740 1.00 0.00 C ATOM 254 OG1 THR A 21 -1.373 -0.403 13.685 1.00 0.00 O ATOM 255 CG2 THR A 21 -3.649 0.175 13.209 1.00 0.00 C ATOM 0 H THR A 21 -1.045 1.426 10.624 1.00 0.00 H new ATOM 0 HA THR A 21 -1.741 -1.382 11.435 1.00 0.00 H new ATOM 0 HB THR A 21 -2.005 1.301 12.659 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.567 -0.054 14.580 1.00 0.00 H new ATOM 0 HG21 THR A 21 -3.721 0.590 14.214 1.00 0.00 H new ATOM 0 HG22 THR A 21 -4.276 0.754 12.531 1.00 0.00 H new ATOM 0 HG23 THR A 21 -3.987 -0.861 13.219 1.00 0.00 H new ATOM 263 N GLY A 22 -2.820 0.406 9.134 1.00 0.00 N ATOM 264 CA GLY A 22 -3.760 0.460 8.015 1.00 0.00 C ATOM 265 C GLY A 22 -3.751 -0.823 7.180 1.00 0.00 C ATOM 266 O GLY A 22 -2.917 -1.706 7.416 1.00 0.00 O ATOM 0 H GLY A 22 -1.970 0.944 8.966 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.766 0.634 8.398 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -3.511 1.307 7.376 1.00 0.00 H new ATOM 270 N PRO A 23 -4.649 -0.933 6.183 1.00 0.00 N ATOM 271 CA PRO A 23 -4.756 -2.119 5.347 1.00 0.00 C ATOM 272 C PRO A 23 -3.465 -2.326 4.565 1.00 0.00 C ATOM 273 O PRO A 23 -2.947 -3.440 4.546 1.00 0.00 O ATOM 274 CB PRO A 23 -5.960 -1.900 4.427 1.00 0.00 C ATOM 275 CG PRO A 23 -6.115 -0.383 4.384 1.00 0.00 C ATOM 276 CD PRO A 23 -5.593 0.083 5.740 1.00 0.00 C ATOM 0 HA PRO A 23 -4.904 -3.022 5.940 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -5.784 -2.312 3.433 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -6.856 -2.383 4.819 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -5.543 0.053 3.565 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.155 -0.093 4.236 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -5.108 1.055 5.657 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -6.409 0.194 6.454 1.00 0.00 H new ATOM 284 N CYS A 24 -2.889 -1.263 3.999 1.00 0.00 N ATOM 285 CA CYS A 24 -1.609 -1.322 3.325 1.00 0.00 C ATOM 286 C CYS A 24 -0.534 -0.781 4.266 1.00 0.00 C ATOM 287 O CYS A 24 0.177 0.160 3.930 1.00 0.00 O ATOM 288 CB CYS A 24 -1.660 -0.628 1.953 1.00 0.00 C ATOM 289 SG CYS A 24 -3.214 0.048 1.342 1.00 0.00 S ATOM 0 H CYS A 24 -3.309 -0.333 4.001 1.00 0.00 H new ATOM 0 HA CYS A 24 -1.348 -2.355 3.093 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -0.938 0.188 1.976 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -1.306 -1.346 1.213 1.00 0.00 H new ATOM 294 N ALA A 25 -0.398 -1.369 5.458 1.00 0.00 N ATOM 295 CA ALA A 25 0.762 -1.131 6.307 1.00 0.00 C ATOM 296 C ALA A 25 1.878 -2.115 5.990 1.00 0.00 C ATOM 297 O ALA A 25 3.029 -1.720 5.804 1.00 0.00 O ATOM 298 CB ALA A 25 0.408 -1.207 7.780 1.00 0.00 C ATOM 0 H ALA A 25 -1.082 -2.014 5.854 1.00 0.00 H new ATOM 0 HA ALA A 25 1.110 -0.120 6.095 1.00 0.00 H new ATOM 0 HB1 ALA A 25 1.300 -1.024 8.379 1.00 0.00 H new ATOM 0 HB2 ALA A 25 -0.346 -0.455 8.012 1.00 0.00 H new ATOM 0 HB3 ALA A 25 0.015 -2.197 8.009 1.00 0.00 H new ATOM 304 N ASN A 26 1.540 -3.402 5.914 1.00 0.00 N ATOM 305 CA ASN A 26 2.527 -4.442 5.648 1.00 0.00 C ATOM 306 C ASN A 26 3.257 -4.225 4.320 1.00 0.00 C ATOM 307 O ASN A 26 4.394 -4.663 4.171 1.00 0.00 O ATOM 308 CB ASN A 26 1.870 -5.827 5.654 1.00 0.00 C ATOM 309 CG ASN A 26 1.033 -6.091 4.404 1.00 0.00 C ATOM 310 OD1 ASN A 26 1.553 -6.589 3.405 1.00 0.00 O ATOM 311 ND2 ASN A 26 -0.250 -5.772 4.435 1.00 0.00 N ATOM 0 H ASN A 26 0.588 -3.747 6.033 1.00 0.00 H new ATOM 0 HA ASN A 26 3.265 -4.385 6.448 1.00 0.00 H new ATOM 0 HB2 ASN A 26 2.644 -6.591 5.736 1.00 0.00 H new ATOM 0 HB3 ASN A 26 1.236 -5.920 6.536 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -0.837 -5.937 3.617 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -0.653 -5.361 5.277 1.00 0.00 H new ATOM 318 N CYS A 27 2.621 -3.528 3.373 1.00 0.00 N ATOM 319 CA CYS A 27 3.191 -3.241 2.064 1.00 0.00 C ATOM 320 C CYS A 27 4.326 -2.216 2.109 1.00 0.00 C ATOM 321 O CYS A 27 4.804 -1.866 1.044 1.00 0.00 O ATOM 322 CB CYS A 27 2.090 -2.899 1.052 1.00 0.00 C ATOM 323 SG CYS A 27 0.890 -4.261 0.957 1.00 0.00 S ATOM 0 H CYS A 27 1.684 -3.145 3.501 1.00 0.00 H new ATOM 0 HA CYS A 27 3.673 -4.153 1.712 1.00 0.00 H new ATOM 0 HB2 CYS A 27 1.586 -1.979 1.347 1.00 0.00 H new ATOM 0 HB3 CYS A 27 2.529 -2.721 0.070 1.00 0.00 H new ATOM 328 N LEU A 28 4.756 -1.692 3.267 1.00 0.00 N ATOM 329 CA LEU A 28 5.845 -0.728 3.354 1.00 0.00 C ATOM 330 C LEU A 28 7.103 -1.356 3.927 1.00 0.00 C ATOM 331 O LEU A 28 8.191 -1.193 3.381 1.00 0.00 O ATOM 332 CB LEU A 28 5.400 0.408 4.280 1.00 0.00 C ATOM 333 CG LEU A 28 4.350 1.338 3.679 1.00 0.00 C ATOM 334 CD1 LEU A 28 4.843 2.154 2.494 1.00 0.00 C ATOM 335 CD2 LEU A 28 3.073 0.663 3.212 1.00 0.00 C ATOM 0 H LEU A 28 4.350 -1.932 4.171 1.00 0.00 H new ATOM 0 HA LEU A 28 6.073 -0.365 2.352 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.002 -0.023 5.199 1.00 0.00 H new ATOM 0 HB3 LEU A 28 6.274 0.998 4.557 1.00 0.00 H new ATOM 0 HG LEU A 28 4.139 1.978 4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 28 4.035 2.788 2.127 1.00 0.00 H new ATOM 0 HD12 LEU A 28 5.681 2.778 2.805 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.166 1.482 1.699 1.00 0.00 H new ATOM 0 HD21 LEU A 28 2.395 1.411 2.802 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.310 -0.072 2.443 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.596 0.164 4.055 1.00 0.00 H new ATOM 347 N ALA A 29 6.973 -1.992 5.090 1.00 0.00 N ATOM 348 CA ALA A 29 8.108 -2.520 5.822 1.00 0.00 C ATOM 349 C ALA A 29 8.574 -3.795 5.121 1.00 0.00 C ATOM 350 O ALA A 29 9.618 -3.805 4.460 1.00 0.00 O ATOM 351 CB ALA A 29 7.706 -2.728 7.282 1.00 0.00 C ATOM 0 H ALA A 29 6.075 -2.152 5.546 1.00 0.00 H new ATOM 0 HA ALA A 29 8.951 -1.829 5.832 1.00 0.00 H new ATOM 0 HB1 ALA A 29 8.554 -3.125 7.840 1.00 0.00 H new ATOM 0 HB2 ALA A 29 7.401 -1.775 7.715 1.00 0.00 H new ATOM 0 HB3 ALA A 29 6.876 -3.432 7.334 1.00 0.00 H new ATOM 357 N GLY A 30 7.765 -4.851 5.205 1.00 0.00 N ATOM 358 CA GLY A 30 7.973 -6.093 4.493 1.00 0.00 C ATOM 359 C GLY A 30 7.381 -5.977 3.099 1.00 0.00 C ATOM 360 O GLY A 30 6.346 -6.600 2.836 1.00 0.00 O ATOM 0 H GLY A 30 6.928 -4.857 5.788 1.00 0.00 H new ATOM 0 HA2 GLY A 30 9.038 -6.316 4.431 1.00 0.00 H new ATOM 0 HA3 GLY A 30 7.506 -6.917 5.032 1.00 0.00 H new ATOM 364 N TYR A 31 8.029 -5.209 2.214 1.00 0.00 N ATOM 365 CA TYR A 31 7.600 -5.097 0.825 1.00 0.00 C ATOM 366 C TYR A 31 8.698 -5.417 -0.209 1.00 0.00 C ATOM 367 O TYR A 31 8.740 -4.785 -1.269 1.00 0.00 O ATOM 368 CB TYR A 31 7.087 -3.647 0.700 1.00 0.00 C ATOM 369 CG TYR A 31 8.029 -2.573 0.189 1.00 0.00 C ATOM 370 CD1 TYR A 31 9.405 -2.576 0.478 1.00 0.00 C ATOM 371 CD2 TYR A 31 7.501 -1.620 -0.688 1.00 0.00 C ATOM 372 CE1 TYR A 31 10.234 -1.597 -0.111 1.00 0.00 C ATOM 373 CE2 TYR A 31 8.314 -0.659 -1.303 1.00 0.00 C ATOM 374 CZ TYR A 31 9.695 -0.647 -1.017 1.00 0.00 C ATOM 375 OH TYR A 31 10.494 0.236 -1.674 1.00 0.00 O ATOM 0 H TYR A 31 8.855 -4.656 2.442 1.00 0.00 H new ATOM 0 HA TYR A 31 6.836 -5.840 0.597 1.00 0.00 H new ATOM 0 HB2 TYR A 31 6.218 -3.661 0.043 1.00 0.00 H new ATOM 0 HB3 TYR A 31 6.737 -3.336 1.684 1.00 0.00 H new ATOM 0 HD1 TYR A 31 9.822 -3.318 1.142 1.00 0.00 H new ATOM 0 HD2 TYR A 31 6.441 -1.625 -0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 31 11.287 -1.571 0.130 1.00 0.00 H new ATOM 0 HE2 TYR A 31 7.890 0.062 -1.986 1.00 0.00 H new ATOM 0 HH TYR A 31 10.322 1.142 -1.343 1.00 0.00 H new ATOM 385 N PRO A 32 9.421 -6.541 -0.112 1.00 0.00 N ATOM 386 CA PRO A 32 10.561 -6.757 -0.997 1.00 0.00 C ATOM 387 C PRO A 32 10.093 -7.220 -2.379 1.00 0.00 C ATOM 388 O PRO A 32 10.726 -6.931 -3.392 1.00 0.00 O ATOM 389 CB PRO A 32 11.422 -7.806 -0.297 1.00 0.00 C ATOM 390 CG PRO A 32 10.448 -8.567 0.601 1.00 0.00 C ATOM 391 CD PRO A 32 9.325 -7.581 0.892 1.00 0.00 C ATOM 0 HA PRO A 32 11.129 -5.843 -1.173 1.00 0.00 H new ATOM 0 HB2 PRO A 32 11.900 -8.471 -1.016 1.00 0.00 H new ATOM 0 HB3 PRO A 32 12.218 -7.341 0.285 1.00 0.00 H new ATOM 0 HG2 PRO A 32 10.070 -9.460 0.104 1.00 0.00 H new ATOM 0 HG3 PRO A 32 10.933 -8.895 1.520 1.00 0.00 H new ATOM 0 HD2 PRO A 32 8.354 -8.075 0.848 1.00 0.00 H new ATOM 0 HD3 PRO A 32 9.425 -7.164 1.894 1.00 0.00 H new ATOM 399 N ALA A 33 8.954 -7.914 -2.401 1.00 0.00 N ATOM 400 CA ALA A 33 8.199 -8.334 -3.562 1.00 0.00 C ATOM 401 C ALA A 33 7.070 -7.355 -3.897 1.00 0.00 C ATOM 402 O ALA A 33 6.252 -7.666 -4.762 1.00 0.00 O ATOM 403 CB ALA A 33 7.578 -9.682 -3.224 1.00 0.00 C ATOM 0 H ALA A 33 8.508 -8.216 -1.535 1.00 0.00 H new ATOM 0 HA ALA A 33 8.866 -8.381 -4.423 1.00 0.00 H new ATOM 0 HB1 ALA A 33 6.997 -10.038 -4.075 1.00 0.00 H new ATOM 0 HB2 ALA A 33 8.367 -10.399 -2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 33 6.925 -9.575 -2.358 1.00 0.00 H new ATOM 409 N GLY A 34 6.924 -6.252 -3.153 1.00 0.00 N ATOM 410 CA GLY A 34 5.707 -5.451 -3.115 1.00 0.00 C ATOM 411 C GLY A 34 5.235 -4.999 -4.495 1.00 0.00 C ATOM 412 O GLY A 34 4.033 -5.030 -4.734 1.00 0.00 O ATOM 0 H GLY A 34 7.664 -5.890 -2.552 1.00 0.00 H new ATOM 0 HA2 GLY A 34 4.915 -6.030 -2.640 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.878 -4.573 -2.492 1.00 0.00 H new ATOM 416 N CYS A 35 6.144 -4.669 -5.421 1.00 0.00 N ATOM 417 CA CYS A 35 5.780 -4.304 -6.792 1.00 0.00 C ATOM 418 C CYS A 35 5.042 -5.414 -7.549 1.00 0.00 C ATOM 419 O CYS A 35 4.383 -5.154 -8.561 1.00 0.00 O ATOM 420 CB CYS A 35 7.022 -4.017 -7.639 1.00 0.00 C ATOM 421 SG CYS A 35 7.994 -2.561 -7.213 1.00 0.00 S ATOM 0 H CYS A 35 7.148 -4.648 -5.240 1.00 0.00 H new ATOM 0 HA CYS A 35 5.138 -3.432 -6.669 1.00 0.00 H new ATOM 0 HB2 CYS A 35 7.676 -4.887 -7.584 1.00 0.00 H new ATOM 0 HB3 CYS A 35 6.707 -3.920 -8.678 1.00 0.00 H new ATOM 426 N SER A 36 5.183 -6.660 -7.110 1.00 0.00 N ATOM 427 CA SER A 36 4.548 -7.812 -7.712 1.00 0.00 C ATOM 428 C SER A 36 3.276 -8.199 -6.950 1.00 0.00 C ATOM 429 O SER A 36 2.425 -8.894 -7.508 1.00 0.00 O ATOM 430 CB SER A 36 5.564 -8.953 -7.777 1.00 0.00 C ATOM 431 OG SER A 36 5.404 -9.701 -8.964 1.00 0.00 O ATOM 0 H SER A 36 5.760 -6.896 -6.303 1.00 0.00 H new ATOM 0 HA SER A 36 4.229 -7.576 -8.727 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.575 -8.548 -7.730 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.441 -9.605 -6.912 1.00 0.00 H new ATOM 0 HG SER A 36 6.065 -10.425 -8.986 1.00 0.00 H new ATOM 437 N ASN A 37 3.069 -7.683 -5.733 1.00 0.00 N ATOM 438 CA ASN A 37 1.804 -7.834 -5.030 1.00 0.00 C ATOM 439 C ASN A 37 0.861 -6.825 -5.665 1.00 0.00 C ATOM 440 O ASN A 37 0.700 -5.743 -5.121 1.00 0.00 O ATOM 441 CB ASN A 37 1.934 -7.570 -3.509 1.00 0.00 C ATOM 442 CG ASN A 37 1.845 -8.847 -2.712 1.00 0.00 C ATOM 443 OD1 ASN A 37 2.839 -9.356 -2.199 1.00 0.00 O ATOM 444 ND2 ASN A 37 0.646 -9.383 -2.606 1.00 0.00 N ATOM 0 H ASN A 37 3.772 -7.154 -5.217 1.00 0.00 H new ATOM 0 HA ASN A 37 1.441 -8.858 -5.118 1.00 0.00 H new ATOM 0 HB2 ASN A 37 2.886 -7.079 -3.305 1.00 0.00 H new ATOM 0 HB3 ASN A 37 1.148 -6.886 -3.190 1.00 0.00 H new ATOM 0 HD21 ASN A 37 0.519 -10.250 -2.084 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -0.155 -8.931 -3.046 1.00 0.00 H new ATOM 451 N SER A 38 0.241 -7.166 -6.800 1.00 0.00 N ATOM 452 CA SER A 38 -0.625 -6.292 -7.594 1.00 0.00 C ATOM 453 C SER A 38 -1.653 -5.566 -6.699 1.00 0.00 C ATOM 454 O SER A 38 -1.988 -4.415 -6.974 1.00 0.00 O ATOM 455 CB SER A 38 -1.306 -7.159 -8.668 1.00 0.00 C ATOM 456 OG SER A 38 -1.710 -6.396 -9.789 1.00 0.00 O ATOM 0 H SER A 38 0.334 -8.097 -7.206 1.00 0.00 H new ATOM 0 HA SER A 38 -0.039 -5.509 -8.075 1.00 0.00 H new ATOM 0 HB2 SER A 38 -0.619 -7.942 -8.991 1.00 0.00 H new ATOM 0 HB3 SER A 38 -2.175 -7.656 -8.236 1.00 0.00 H new ATOM 0 HG SER A 38 -2.136 -6.983 -10.448 1.00 0.00 H new ATOM 462 N ASP A 39 -2.101 -6.194 -5.603 1.00 0.00 N ATOM 463 CA ASP A 39 -2.970 -5.596 -4.587 1.00 0.00 C ATOM 464 C ASP A 39 -2.399 -4.306 -3.987 1.00 0.00 C ATOM 465 O ASP A 39 -3.124 -3.333 -3.801 1.00 0.00 O ATOM 466 CB ASP A 39 -3.215 -6.621 -3.474 1.00 0.00 C ATOM 467 CG ASP A 39 -4.068 -6.089 -2.319 1.00 0.00 C ATOM 468 OD1 ASP A 39 -5.084 -5.394 -2.549 1.00 0.00 O ATOM 469 OD2 ASP A 39 -3.834 -6.549 -1.179 1.00 0.00 O ATOM 0 H ASP A 39 -1.859 -7.163 -5.395 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.904 -5.323 -5.078 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -3.704 -7.497 -3.901 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.254 -6.953 -3.081 1.00 0.00 H new ATOM 474 N CYS A 40 -1.096 -4.272 -3.717 1.00 0.00 N ATOM 475 CA CYS A 40 -0.354 -3.156 -3.143 1.00 0.00 C ATOM 476 C CYS A 40 0.493 -2.427 -4.185 1.00 0.00 C ATOM 477 O CYS A 40 0.963 -1.330 -3.907 1.00 0.00 O ATOM 478 CB CYS A 40 0.507 -3.670 -1.977 1.00 0.00 C ATOM 479 SG CYS A 40 -0.448 -3.693 -0.443 1.00 0.00 S ATOM 0 H CYS A 40 -0.494 -5.074 -3.906 1.00 0.00 H new ATOM 0 HA CYS A 40 -1.068 -2.422 -2.769 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.870 -4.673 -2.201 1.00 0.00 H new ATOM 0 HB3 CYS A 40 1.383 -3.033 -1.857 1.00 0.00 H new ATOM 484 N THR A 41 0.681 -2.980 -5.377 1.00 0.00 N ATOM 485 CA THR A 41 1.565 -2.435 -6.378 1.00 0.00 C ATOM 486 C THR A 41 1.222 -0.999 -6.754 1.00 0.00 C ATOM 487 O THR A 41 2.154 -0.210 -6.852 1.00 0.00 O ATOM 488 CB THR A 41 1.517 -3.348 -7.593 1.00 0.00 C ATOM 489 OG1 THR A 41 2.090 -4.587 -7.268 1.00 0.00 O ATOM 490 CG2 THR A 41 2.259 -2.844 -8.808 1.00 0.00 C ATOM 0 H THR A 41 0.211 -3.836 -5.672 1.00 0.00 H new ATOM 0 HA THR A 41 2.575 -2.394 -5.969 1.00 0.00 H new ATOM 0 HB THR A 41 0.459 -3.406 -7.850 1.00 0.00 H new ATOM 0 HG1 THR A 41 2.708 -4.858 -7.978 1.00 0.00 H new ATOM 0 HG21 THR A 41 2.164 -3.567 -9.618 1.00 0.00 H new ATOM 0 HG22 THR A 41 1.837 -1.889 -9.122 1.00 0.00 H new ATOM 0 HG23 THR A 41 3.313 -2.712 -8.562 1.00 0.00 H new ATOM 498 N ALA A 42 -0.048 -0.655 -7.006 1.00 0.00 N ATOM 499 CA ALA A 42 -0.402 0.686 -7.467 1.00 0.00 C ATOM 500 C ALA A 42 -0.209 1.704 -6.350 1.00 0.00 C ATOM 501 O ALA A 42 0.326 2.780 -6.607 1.00 0.00 O ATOM 502 CB ALA A 42 -1.835 0.731 -8.005 1.00 0.00 C ATOM 0 H ALA A 42 -0.841 -1.287 -6.898 1.00 0.00 H new ATOM 0 HA ALA A 42 0.266 0.945 -8.288 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -2.066 1.742 -8.340 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -1.931 0.041 -8.843 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -2.529 0.442 -7.216 1.00 0.00 H new ATOM 508 N PHE A 43 -0.587 1.343 -5.119 1.00 0.00 N ATOM 509 CA PHE A 43 -0.278 2.103 -3.916 1.00 0.00 C ATOM 510 C PHE A 43 1.217 2.375 -3.888 1.00 0.00 C ATOM 511 O PHE A 43 1.639 3.527 -3.899 1.00 0.00 O ATOM 512 CB PHE A 43 -0.774 1.313 -2.691 1.00 0.00 C ATOM 513 CG PHE A 43 -0.362 1.802 -1.312 1.00 0.00 C ATOM 514 CD1 PHE A 43 0.889 1.423 -0.807 1.00 0.00 C ATOM 515 CD2 PHE A 43 -1.240 2.525 -0.482 1.00 0.00 C ATOM 516 CE1 PHE A 43 1.299 1.816 0.472 1.00 0.00 C ATOM 517 CE2 PHE A 43 -0.846 2.893 0.817 1.00 0.00 C ATOM 518 CZ PHE A 43 0.430 2.551 1.291 1.00 0.00 C ATOM 0 H PHE A 43 -1.126 0.497 -4.934 1.00 0.00 H new ATOM 0 HA PHE A 43 -0.785 3.068 -3.902 1.00 0.00 H new ATOM 0 HB2 PHE A 43 -1.863 1.292 -2.726 1.00 0.00 H new ATOM 0 HB3 PHE A 43 -0.431 0.284 -2.796 1.00 0.00 H new ATOM 0 HD1 PHE A 43 1.547 0.818 -1.414 1.00 0.00 H new ATOM 0 HD2 PHE A 43 -2.220 2.798 -0.844 1.00 0.00 H new ATOM 0 HE1 PHE A 43 2.284 1.553 0.828 1.00 0.00 H new ATOM 0 HE2 PHE A 43 -1.527 3.440 1.452 1.00 0.00 H new ATOM 0 HZ PHE A 43 0.741 2.852 2.281 1.00 0.00 H new ATOM 528 N LEU A 44 2.042 1.330 -3.905 1.00 0.00 N ATOM 529 CA LEU A 44 3.477 1.509 -3.819 1.00 0.00 C ATOM 530 C LEU A 44 4.062 2.247 -5.026 1.00 0.00 C ATOM 531 O LEU A 44 5.003 3.021 -4.863 1.00 0.00 O ATOM 532 CB LEU A 44 4.162 0.159 -3.655 1.00 0.00 C ATOM 533 CG LEU A 44 3.760 -0.652 -2.419 1.00 0.00 C ATOM 534 CD1 LEU A 44 4.360 -2.057 -2.567 1.00 0.00 C ATOM 535 CD2 LEU A 44 4.101 0.073 -1.111 1.00 0.00 C ATOM 0 H LEU A 44 1.737 0.359 -3.977 1.00 0.00 H new ATOM 0 HA LEU A 44 3.664 2.133 -2.945 1.00 0.00 H new ATOM 0 HB2 LEU A 44 3.956 -0.441 -4.541 1.00 0.00 H new ATOM 0 HB3 LEU A 44 5.239 0.322 -3.624 1.00 0.00 H new ATOM 0 HG LEU A 44 2.677 -0.759 -2.357 1.00 0.00 H new ATOM 0 HD11 LEU A 44 4.091 -2.661 -1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 44 3.970 -2.526 -3.471 1.00 0.00 H new ATOM 0 HD13 LEU A 44 5.445 -1.984 -2.635 1.00 0.00 H new ATOM 0 HD21 LEU A 44 3.797 -0.542 -0.264 1.00 0.00 H new ATOM 0 HD22 LEU A 44 5.175 0.251 -1.063 1.00 0.00 H new ATOM 0 HD23 LEU A 44 3.574 1.026 -1.075 1.00 0.00 H new ATOM 547 N SER A 45 3.505 2.082 -6.222 1.00 0.00 N ATOM 548 CA SER A 45 3.902 2.843 -7.400 1.00 0.00 C ATOM 549 C SER A 45 3.624 4.343 -7.226 1.00 0.00 C ATOM 550 O SER A 45 4.209 5.155 -7.942 1.00 0.00 O ATOM 551 CB SER A 45 3.273 2.261 -8.676 1.00 0.00 C ATOM 552 OG SER A 45 4.268 1.673 -9.505 1.00 0.00 O ATOM 0 H SER A 45 2.759 1.410 -6.401 1.00 0.00 H new ATOM 0 HA SER A 45 4.982 2.748 -7.514 1.00 0.00 H new ATOM 0 HB2 SER A 45 2.526 1.513 -8.410 1.00 0.00 H new ATOM 0 HB3 SER A 45 2.755 3.048 -9.224 1.00 0.00 H new ATOM 0 HG SER A 45 3.848 1.307 -10.311 1.00 0.00 H new ATOM 558 N GLN A 46 2.823 4.739 -6.237 1.00 0.00 N ATOM 559 CA GLN A 46 2.730 6.104 -5.760 1.00 0.00 C ATOM 560 C GLN A 46 3.712 6.292 -4.592 1.00 0.00 C ATOM 561 O GLN A 46 4.707 7.000 -4.767 1.00 0.00 O ATOM 562 CB GLN A 46 1.254 6.447 -5.492 1.00 0.00 C ATOM 563 CG GLN A 46 0.461 6.348 -6.809 1.00 0.00 C ATOM 564 CD GLN A 46 -0.801 7.199 -6.818 1.00 0.00 C ATOM 565 OE1 GLN A 46 -0.729 8.419 -6.926 1.00 0.00 O ATOM 566 NE2 GLN A 46 -1.974 6.587 -6.859 1.00 0.00 N ATOM 0 H GLN A 46 2.208 4.097 -5.737 1.00 0.00 H new ATOM 0 HA GLN A 46 3.045 6.837 -6.503 1.00 0.00 H new ATOM 0 HB2 GLN A 46 0.838 5.763 -4.752 1.00 0.00 H new ATOM 0 HB3 GLN A 46 1.172 7.452 -5.079 1.00 0.00 H new ATOM 0 HG2 GLN A 46 1.103 6.654 -7.635 1.00 0.00 H new ATOM 0 HG3 GLN A 46 0.190 5.307 -6.984 1.00 0.00 H new ATOM 0 HE21 GLN A 46 -2.023 5.572 -6.768 1.00 0.00 H new ATOM 0 HE22 GLN A 46 -2.829 7.130 -6.981 1.00 0.00 H new ATOM 575 N CYS A 47 3.517 5.620 -3.448 1.00 0.00 N ATOM 576 CA CYS A 47 4.242 5.906 -2.202 1.00 0.00 C ATOM 577 C CYS A 47 5.762 5.718 -2.311 1.00 0.00 C ATOM 578 O CYS A 47 6.526 6.455 -1.687 1.00 0.00 O ATOM 579 CB CYS A 47 3.703 5.073 -1.022 1.00 0.00 C ATOM 580 SG CYS A 47 1.924 4.728 -1.037 1.00 0.00 S ATOM 0 H CYS A 47 2.846 4.857 -3.361 1.00 0.00 H new ATOM 0 HA CYS A 47 4.061 6.964 -2.013 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.237 4.123 -1.001 1.00 0.00 H new ATOM 0 HB3 CYS A 47 3.944 5.595 -0.096 1.00 0.00 H new ATOM 585 N TYR A 48 6.215 4.744 -3.099 1.00 0.00 N ATOM 586 CA TYR A 48 7.619 4.500 -3.415 1.00 0.00 C ATOM 587 C TYR A 48 7.986 4.971 -4.816 1.00 0.00 C ATOM 588 O TYR A 48 9.160 5.194 -5.090 1.00 0.00 O ATOM 589 CB TYR A 48 7.964 3.030 -3.249 1.00 0.00 C ATOM 590 CG TYR A 48 8.148 2.735 -1.785 1.00 0.00 C ATOM 591 CD1 TYR A 48 9.372 3.013 -1.147 1.00 0.00 C ATOM 592 CD2 TYR A 48 7.079 2.192 -1.067 1.00 0.00 C ATOM 593 CE1 TYR A 48 9.536 2.717 0.216 1.00 0.00 C ATOM 594 CE2 TYR A 48 7.282 1.788 0.256 1.00 0.00 C ATOM 595 CZ TYR A 48 8.485 2.094 0.925 1.00 0.00 C ATOM 596 OH TYR A 48 8.617 1.813 2.247 1.00 0.00 O ATOM 0 H TYR A 48 5.589 4.078 -3.552 1.00 0.00 H new ATOM 0 HA TYR A 48 8.207 5.085 -2.708 1.00 0.00 H new ATOM 0 HB2 TYR A 48 7.170 2.408 -3.662 1.00 0.00 H new ATOM 0 HB3 TYR A 48 8.875 2.792 -3.799 1.00 0.00 H new ATOM 0 HD1 TYR A 48 10.184 3.454 -1.706 1.00 0.00 H new ATOM 0 HD2 TYR A 48 6.108 2.086 -1.528 1.00 0.00 H new ATOM 0 HE1 TYR A 48 10.459 2.964 0.719 1.00 0.00 H new ATOM 0 HE2 TYR A 48 6.510 1.236 0.771 1.00 0.00 H new ATOM 0 HH TYR A 48 8.467 0.856 2.395 1.00 0.00 H new ATOM 606 N GLY A 49 7.013 5.107 -5.716 1.00 0.00 N ATOM 607 CA GLY A 49 7.262 5.198 -7.151 1.00 0.00 C ATOM 608 C GLY A 49 7.228 3.810 -7.795 1.00 0.00 C ATOM 609 O GLY A 49 6.892 3.681 -8.973 1.00 0.00 O ATOM 0 H GLY A 49 6.025 5.157 -5.467 1.00 0.00 H new ATOM 0 HA2 GLY A 49 6.512 5.838 -7.615 1.00 0.00 H new ATOM 0 HA3 GLY A 49 8.232 5.663 -7.328 1.00 0.00 H new ATOM 613 N GLY A 50 7.462 2.760 -7.002 1.00 0.00 N ATOM 614 CA GLY A 50 7.454 1.369 -7.407 1.00 0.00 C ATOM 615 C GLY A 50 8.894 0.902 -7.538 1.00 0.00 C ATOM 616 O GLY A 50 9.541 1.290 -8.508 1.00 0.00 O ATOM 0 H GLY A 50 7.672 2.874 -6.010 1.00 0.00 H new ATOM 0 HA2 GLY A 50 6.924 0.763 -6.673 1.00 0.00 H new ATOM 0 HA3 GLY A 50 6.929 1.253 -8.355 1.00 0.00 H new ATOM 620 N CYS A 51 9.318 0.063 -6.585 1.00 0.00 N ATOM 621 CA CYS A 51 10.639 -0.412 -6.165 1.00 0.00 C ATOM 622 C CYS A 51 11.705 -0.585 -7.255 1.00 0.00 C ATOM 623 O CYS A 51 12.350 -1.657 -7.343 1.00 0.00 O ATOM 624 CB CYS A 51 10.390 -1.727 -5.395 1.00 0.00 C ATOM 625 SG CYS A 51 9.736 -3.167 -6.329 1.00 0.00 S ATOM 626 OXT CYS A 51 11.975 0.396 -7.976 1.00 0.00 O ATOM 0 H CYS A 51 8.613 -0.371 -5.990 1.00 0.00 H new ATOM 0 HA CYS A 51 11.089 0.371 -5.555 1.00 0.00 H new ATOM 0 HB2 CYS A 51 11.332 -2.028 -4.936 1.00 0.00 H new ATOM 0 HB3 CYS A 51 9.694 -1.512 -4.584 1.00 0.00 H new TER 631 CYS A 51