USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 268 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 ASP N :NH3+ 134:sc= 0.00383 (180deg=0) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 SER OG : rot 180:sc= -0.678 USER MOD Single : A 11 GLN : amide:sc= -0.102 K(o=-0.1,f=-2.1!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 HIS : no HD1:sc= -0.0508 X(o=-0.051,f=-0.13) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 60:sc= -0.434 USER MOD Single : A 24 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00587) USER MOD Single : A 28 ASN :FLIP amide:sc= -0.0968 F(o=-0.69,f=-0.097) USER MOD Single : A 35 SER OG : rot 62:sc= 0.203 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.879 6.725 -5.950 1.00 0.00 N ATOM 2 CA ASP A 1 -11.796 6.367 -4.505 1.00 0.00 C ATOM 3 C ASP A 1 -10.344 6.081 -4.114 1.00 0.00 C ATOM 4 O ASP A 1 -9.598 5.471 -4.858 1.00 0.00 O ATOM 5 CB ASP A 1 -12.647 5.105 -4.365 1.00 0.00 C ATOM 6 CG ASP A 1 -12.719 4.702 -2.890 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.281 5.459 -2.116 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.211 3.642 -2.561 1.00 0.00 O ATOM 0 H1 ASP A 1 -12.663 6.204 -6.392 1.00 0.00 H new ATOM 0 H2 ASP A 1 -12.046 7.747 -6.045 1.00 0.00 H new ATOM 0 H3 ASP A 1 -10.987 6.474 -6.422 1.00 0.00 H new ATOM 0 HA ASP A 1 -12.146 7.171 -3.857 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.649 5.284 -4.754 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -12.216 4.295 -4.954 1.00 0.00 H new ATOM 16 N CYS A 2 -9.935 6.522 -2.956 1.00 0.00 N ATOM 17 CA CYS A 2 -8.530 6.276 -2.519 1.00 0.00 C ATOM 18 C CYS A 2 -8.430 4.962 -1.747 1.00 0.00 C ATOM 19 O CYS A 2 -9.425 4.365 -1.379 1.00 0.00 O ATOM 20 CB CYS A 2 -8.190 7.451 -1.603 1.00 0.00 C ATOM 21 SG CYS A 2 -6.780 8.363 -2.279 1.00 0.00 S ATOM 0 H CYS A 2 -10.511 7.041 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.848 6.199 -3.366 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -9.051 8.112 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -7.955 7.088 -0.602 1.00 0.00 H new ATOM 26 N VAL A 3 -7.236 4.511 -1.491 1.00 0.00 N ATOM 27 CA VAL A 3 -7.059 3.244 -0.730 1.00 0.00 C ATOM 28 C VAL A 3 -6.155 3.498 0.477 1.00 0.00 C ATOM 29 O VAL A 3 -5.479 4.511 0.549 1.00 0.00 O ATOM 30 CB VAL A 3 -6.396 2.272 -1.706 1.00 0.00 C ATOM 31 CG1 VAL A 3 -6.559 0.842 -1.191 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.056 2.394 -3.084 1.00 0.00 C ATOM 0 H VAL A 3 -6.370 4.967 -1.777 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.002 2.847 -0.355 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.336 2.512 -1.789 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.086 0.149 -1.887 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.088 0.752 -0.212 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.619 0.604 -1.106 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.581 1.700 -3.778 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.117 2.156 -3.002 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.940 3.413 -3.454 1.00 0.00 H new ATOM 42 N ARG A 4 -6.149 2.600 1.428 1.00 0.00 N ATOM 43 CA ARG A 4 -5.301 2.801 2.637 1.00 0.00 C ATOM 44 C ARG A 4 -4.394 1.590 2.887 1.00 0.00 C ATOM 45 O ARG A 4 -4.173 0.766 2.023 1.00 0.00 O ATOM 46 CB ARG A 4 -6.296 2.970 3.784 1.00 0.00 C ATOM 47 CG ARG A 4 -7.098 1.679 3.961 1.00 0.00 C ATOM 48 CD ARG A 4 -8.396 1.771 3.156 1.00 0.00 C ATOM 49 NE ARG A 4 -9.481 1.574 4.159 1.00 0.00 N ATOM 50 CZ ARG A 4 -10.674 2.048 3.933 1.00 0.00 C ATOM 51 NH1 ARG A 4 -10.983 2.509 2.751 1.00 0.00 N ATOM 52 NH2 ARG A 4 -11.562 2.062 4.890 1.00 0.00 N ATOM 0 H ARG A 4 -6.694 1.738 1.418 1.00 0.00 H new ATOM 0 HA ARG A 4 -4.638 3.659 2.529 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -5.766 3.211 4.706 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -6.968 3.802 3.576 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -6.510 0.824 3.627 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -7.322 1.519 5.016 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -8.486 2.738 2.660 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -8.434 1.009 2.378 1.00 0.00 H new ATOM 0 HE ARG A 4 -9.290 1.068 5.023 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.290 2.499 2.002 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.917 2.879 2.576 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -11.322 1.702 5.814 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -12.496 2.433 4.714 1.00 0.00 H new ATOM 66 N PHE A 5 -3.854 1.503 4.071 1.00 0.00 N ATOM 67 CA PHE A 5 -2.936 0.379 4.421 1.00 0.00 C ATOM 68 C PHE A 5 -3.462 -0.975 3.930 1.00 0.00 C ATOM 69 O PHE A 5 -4.611 -1.322 4.126 1.00 0.00 O ATOM 70 CB PHE A 5 -2.870 0.392 5.950 1.00 0.00 C ATOM 71 CG PHE A 5 -1.431 0.270 6.395 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.506 -0.402 5.590 1.00 0.00 C ATOM 73 CD2 PHE A 5 -1.021 0.832 7.610 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.829 -0.515 5.995 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.314 0.721 8.017 1.00 0.00 C ATOM 76 CZ PHE A 5 1.238 0.046 7.208 1.00 0.00 C ATOM 0 H PHE A 5 -4.012 2.173 4.824 1.00 0.00 H new ATOM 0 HA PHE A 5 -1.962 0.508 3.948 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.304 1.315 6.335 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.458 -0.431 6.357 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -0.823 -0.835 4.653 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.734 1.351 8.233 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.542 -1.035 5.372 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.631 1.155 8.954 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.268 -0.041 7.522 1.00 0.00 H new ATOM 86 N TRP A 6 -2.608 -1.751 3.316 1.00 0.00 N ATOM 87 CA TRP A 6 -3.012 -3.104 2.826 1.00 0.00 C ATOM 88 C TRP A 6 -4.275 -3.029 1.977 1.00 0.00 C ATOM 89 O TRP A 6 -5.369 -3.322 2.417 1.00 0.00 O ATOM 90 CB TRP A 6 -3.236 -3.928 4.095 1.00 0.00 C ATOM 91 CG TRP A 6 -2.086 -3.703 5.029 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.172 -3.094 6.233 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.683 -4.057 4.845 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.911 -3.054 6.801 1.00 0.00 N ATOM 95 CE2 TRP A 6 0.038 -3.634 5.985 1.00 0.00 C ATOM 96 CE3 TRP A 6 0.025 -4.697 3.811 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.415 -3.838 6.099 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.410 -4.904 3.921 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.104 -4.475 5.063 1.00 0.00 C ATOM 0 H TRP A 6 -1.636 -1.503 3.131 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.255 -3.550 2.181 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.172 -3.638 4.573 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.319 -4.986 3.848 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.075 -2.703 6.678 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.708 -2.645 7.713 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.499 -5.031 2.928 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.943 -3.506 6.981 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.944 -5.396 3.122 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.169 -4.637 5.141 1.00 0.00 H new ATOM 110 N GLY A 7 -4.106 -2.652 0.747 1.00 0.00 N ATOM 111 CA GLY A 7 -5.244 -2.561 -0.197 1.00 0.00 C ATOM 112 C GLY A 7 -4.699 -2.782 -1.608 1.00 0.00 C ATOM 113 O GLY A 7 -3.842 -2.053 -2.064 1.00 0.00 O ATOM 0 H GLY A 7 -3.203 -2.397 0.347 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.000 -3.309 0.042 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.726 -1.586 -0.122 1.00 0.00 H new ATOM 117 N LYS A 8 -5.170 -3.793 -2.291 1.00 0.00 N ATOM 118 CA LYS A 8 -4.662 -4.078 -3.668 1.00 0.00 C ATOM 119 C LYS A 8 -4.384 -2.765 -4.402 1.00 0.00 C ATOM 120 O LYS A 8 -5.246 -1.922 -4.548 1.00 0.00 O ATOM 121 CB LYS A 8 -5.782 -4.858 -4.361 1.00 0.00 C ATOM 122 CG LYS A 8 -7.124 -4.166 -4.115 1.00 0.00 C ATOM 123 CD LYS A 8 -8.118 -5.174 -3.532 1.00 0.00 C ATOM 124 CE LYS A 8 -8.251 -6.366 -4.485 1.00 0.00 C ATOM 125 NZ LYS A 8 -8.389 -7.553 -3.597 1.00 0.00 N ATOM 0 H LYS A 8 -5.887 -4.436 -1.954 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.730 -4.643 -3.656 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.586 -4.921 -5.431 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -5.814 -5.880 -3.982 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.994 -3.329 -3.429 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.510 -3.756 -5.048 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -7.778 -5.513 -2.553 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -9.089 -4.701 -3.386 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -9.118 -6.257 -5.136 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -7.377 -6.455 -5.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -8.485 -8.411 -4.177 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -7.546 -7.635 -2.994 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -9.233 -7.443 -2.999 1.00 0.00 H new ATOM 139 N CYS A 9 -3.168 -2.577 -4.832 1.00 0.00 N ATOM 140 CA CYS A 9 -2.804 -1.311 -5.521 1.00 0.00 C ATOM 141 C CYS A 9 -1.879 -1.597 -6.711 1.00 0.00 C ATOM 142 O CYS A 9 -1.350 -2.681 -6.854 1.00 0.00 O ATOM 143 CB CYS A 9 -2.080 -0.504 -4.435 1.00 0.00 C ATOM 144 SG CYS A 9 -1.014 0.760 -5.181 1.00 0.00 S ATOM 0 H CYS A 9 -2.408 -3.250 -4.735 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.664 -0.781 -5.931 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.810 -0.030 -3.779 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.482 -1.172 -3.816 1.00 0.00 H new ATOM 149 N SER A 10 -1.683 -0.627 -7.560 1.00 0.00 N ATOM 150 CA SER A 10 -0.795 -0.828 -8.739 1.00 0.00 C ATOM 151 C SER A 10 -0.181 0.509 -9.162 1.00 0.00 C ATOM 152 O SER A 10 -0.882 1.462 -9.447 1.00 0.00 O ATOM 153 CB SER A 10 -1.709 -1.373 -9.835 1.00 0.00 C ATOM 154 OG SER A 10 -2.532 -2.397 -9.295 1.00 0.00 O ATOM 0 H SER A 10 -2.102 0.300 -7.488 1.00 0.00 H new ATOM 0 HA SER A 10 0.031 -1.507 -8.528 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.326 -0.572 -10.242 1.00 0.00 H new ATOM 0 HB3 SER A 10 -1.113 -1.766 -10.659 1.00 0.00 H new ATOM 0 HG SER A 10 -3.121 -2.747 -9.996 1.00 0.00 H new ATOM 160 N GLN A 11 1.120 0.595 -9.203 1.00 0.00 N ATOM 161 CA GLN A 11 1.771 1.876 -9.604 1.00 0.00 C ATOM 162 C GLN A 11 1.356 2.999 -8.647 1.00 0.00 C ATOM 163 O GLN A 11 1.245 2.800 -7.454 1.00 0.00 O ATOM 164 CB GLN A 11 1.256 2.158 -11.015 1.00 0.00 C ATOM 165 CG GLN A 11 2.355 2.839 -11.833 1.00 0.00 C ATOM 166 CD GLN A 11 3.221 1.778 -12.513 1.00 0.00 C ATOM 167 OE1 GLN A 11 3.062 0.600 -12.264 1.00 0.00 O ATOM 168 NE2 GLN A 11 4.137 2.148 -13.366 1.00 0.00 N ATOM 0 H GLN A 11 1.761 -0.165 -8.976 1.00 0.00 H new ATOM 0 HA GLN A 11 2.859 1.815 -9.573 1.00 0.00 H new ATOM 0 HB2 GLN A 11 0.954 1.228 -11.496 1.00 0.00 H new ATOM 0 HB3 GLN A 11 0.373 2.796 -10.971 1.00 0.00 H new ATOM 0 HG2 GLN A 11 1.911 3.495 -12.582 1.00 0.00 H new ATOM 0 HG3 GLN A 11 2.970 3.464 -11.185 1.00 0.00 H new ATOM 0 HE21 GLN A 11 4.270 3.138 -13.575 1.00 0.00 H new ATOM 0 HE22 GLN A 11 4.720 1.448 -13.824 1.00 0.00 H new ATOM 177 N THR A 12 1.124 4.176 -9.162 1.00 0.00 N ATOM 178 CA THR A 12 0.713 5.308 -8.283 1.00 0.00 C ATOM 179 C THR A 12 -0.562 5.956 -8.821 1.00 0.00 C ATOM 180 O THR A 12 -0.534 6.694 -9.784 1.00 0.00 O ATOM 181 CB THR A 12 1.880 6.295 -8.337 1.00 0.00 C ATOM 182 OG1 THR A 12 3.057 5.611 -8.745 1.00 0.00 O ATOM 183 CG2 THR A 12 2.097 6.910 -6.954 1.00 0.00 C ATOM 0 H THR A 12 1.201 4.403 -10.153 1.00 0.00 H new ATOM 0 HA THR A 12 0.500 4.985 -7.264 1.00 0.00 H new ATOM 0 HB THR A 12 1.654 7.087 -9.051 1.00 0.00 H new ATOM 0 HG1 THR A 12 3.806 6.242 -8.782 1.00 0.00 H new ATOM 0 HG21 THR A 12 2.929 7.613 -6.995 1.00 0.00 H new ATOM 0 HG22 THR A 12 1.194 7.435 -6.643 1.00 0.00 H new ATOM 0 HG23 THR A 12 2.323 6.121 -6.237 1.00 0.00 H new ATOM 191 N SER A 13 -1.683 5.686 -8.205 1.00 0.00 N ATOM 192 CA SER A 13 -2.956 6.287 -8.689 1.00 0.00 C ATOM 193 C SER A 13 -4.148 5.711 -7.918 1.00 0.00 C ATOM 194 O SER A 13 -5.094 6.408 -7.609 1.00 0.00 O ATOM 195 CB SER A 13 -3.033 5.891 -10.161 1.00 0.00 C ATOM 196 OG SER A 13 -4.369 6.046 -10.621 1.00 0.00 O ATOM 0 H SER A 13 -1.770 5.077 -7.391 1.00 0.00 H new ATOM 0 HA SER A 13 -2.984 7.367 -8.548 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.359 6.511 -10.752 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.710 4.858 -10.289 1.00 0.00 H new ATOM 0 HG SER A 13 -4.421 5.794 -11.567 1.00 0.00 H new ATOM 202 N ASP A 14 -4.115 4.441 -7.614 1.00 0.00 N ATOM 203 CA ASP A 14 -5.250 3.823 -6.871 1.00 0.00 C ATOM 204 C ASP A 14 -5.267 4.301 -5.415 1.00 0.00 C ATOM 205 O ASP A 14 -6.155 5.019 -4.999 1.00 0.00 O ATOM 206 CB ASP A 14 -4.991 2.318 -6.936 1.00 0.00 C ATOM 207 CG ASP A 14 -5.717 1.725 -8.144 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.955 2.462 -9.087 1.00 0.00 O ATOM 209 OD2 ASP A 14 -6.024 0.545 -8.107 1.00 0.00 O ATOM 0 H ASP A 14 -3.352 3.806 -7.848 1.00 0.00 H new ATOM 0 HA ASP A 14 -6.215 4.094 -7.300 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.921 2.126 -7.012 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.337 1.839 -6.020 1.00 0.00 H new ATOM 215 N CYS A 15 -4.303 3.899 -4.635 1.00 0.00 N ATOM 216 CA CYS A 15 -4.274 4.321 -3.205 1.00 0.00 C ATOM 217 C CYS A 15 -3.993 5.818 -3.082 1.00 0.00 C ATOM 218 O CYS A 15 -3.697 6.485 -4.055 1.00 0.00 O ATOM 219 CB CYS A 15 -3.135 3.524 -2.578 1.00 0.00 C ATOM 220 SG CYS A 15 -3.299 3.556 -0.782 1.00 0.00 S ATOM 0 H CYS A 15 -3.533 3.296 -4.925 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.230 4.138 -2.715 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.155 2.495 -2.938 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.175 3.946 -2.874 1.00 0.00 H new ATOM 225 N CYS A 16 -4.081 6.355 -1.892 1.00 0.00 N ATOM 226 CA CYS A 16 -3.811 7.814 -1.718 1.00 0.00 C ATOM 227 C CYS A 16 -2.300 8.088 -1.699 1.00 0.00 C ATOM 228 O CYS A 16 -1.512 7.194 -1.460 1.00 0.00 O ATOM 229 CB CYS A 16 -4.434 8.178 -0.375 1.00 0.00 C ATOM 230 SG CYS A 16 -5.910 9.188 -0.653 1.00 0.00 S ATOM 0 H CYS A 16 -4.326 5.851 -1.040 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.226 8.403 -2.536 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.696 7.274 0.174 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.715 8.724 0.236 1.00 0.00 H new ATOM 235 N PRO A 17 -1.947 9.328 -1.955 1.00 0.00 N ATOM 236 CA PRO A 17 -0.521 9.742 -1.977 1.00 0.00 C ATOM 237 C PRO A 17 0.131 9.573 -0.605 1.00 0.00 C ATOM 238 O PRO A 17 1.322 9.753 -0.450 1.00 0.00 O ATOM 239 CB PRO A 17 -0.610 11.230 -2.329 1.00 0.00 C ATOM 240 CG PRO A 17 -2.090 11.615 -2.501 1.00 0.00 C ATOM 241 CD PRO A 17 -2.956 10.376 -2.239 1.00 0.00 C ATOM 0 HA PRO A 17 0.079 9.152 -2.669 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.153 11.831 -1.543 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.059 11.434 -3.247 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -2.355 12.414 -1.809 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -2.267 11.993 -3.508 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.633 10.525 -1.398 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.572 10.122 -3.102 1.00 0.00 H new ATOM 249 N HIS A 18 -0.635 9.261 0.396 1.00 0.00 N ATOM 250 CA HIS A 18 -0.045 9.118 1.752 1.00 0.00 C ATOM 251 C HIS A 18 0.423 7.682 1.988 1.00 0.00 C ATOM 252 O HIS A 18 0.652 7.272 3.110 1.00 0.00 O ATOM 253 CB HIS A 18 -1.174 9.494 2.699 1.00 0.00 C ATOM 254 CG HIS A 18 -0.764 10.709 3.479 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.763 10.739 4.864 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.335 11.946 3.073 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.345 11.964 5.238 1.00 0.00 C ATOM 258 NE2 HIS A 18 -0.072 12.740 4.186 1.00 0.00 N ATOM 0 H HIS A 18 -1.640 9.099 0.336 1.00 0.00 H new ATOM 0 HA HIS A 18 0.834 9.747 1.895 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.086 9.696 2.138 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.392 8.667 3.375 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.219 12.257 2.045 1.00 0.00 H new ATOM 0 HE1 HIS A 18 -0.243 12.280 6.266 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.258 13.705 4.196 1.00 0.00 H new ATOM 267 N LEU A 19 0.573 6.920 0.942 1.00 0.00 N ATOM 268 CA LEU A 19 1.031 5.511 1.107 1.00 0.00 C ATOM 269 C LEU A 19 1.975 5.113 -0.030 1.00 0.00 C ATOM 270 O LEU A 19 2.429 5.935 -0.800 1.00 0.00 O ATOM 271 CB LEU A 19 -0.238 4.665 1.034 1.00 0.00 C ATOM 272 CG LEU A 19 -1.226 5.104 2.111 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.356 5.904 1.463 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.808 3.864 2.795 1.00 0.00 C ATOM 0 H LEU A 19 0.399 7.210 -0.020 1.00 0.00 H new ATOM 0 HA LEU A 19 1.573 5.375 2.043 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.694 4.765 0.049 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.010 3.612 1.165 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.716 5.724 2.848 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -3.064 6.220 2.229 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.942 6.782 0.967 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.868 5.281 0.730 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.515 4.172 3.566 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.322 3.248 2.056 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -1.003 3.288 3.250 1.00 0.00 H new ATOM 286 N ALA A 20 2.256 3.844 -0.141 1.00 0.00 N ATOM 287 CA ALA A 20 3.150 3.355 -1.225 1.00 0.00 C ATOM 288 C ALA A 20 2.574 2.060 -1.799 1.00 0.00 C ATOM 289 O ALA A 20 1.809 1.377 -1.153 1.00 0.00 O ATOM 290 CB ALA A 20 4.497 3.095 -0.548 1.00 0.00 C ATOM 0 H ALA A 20 1.900 3.118 0.481 1.00 0.00 H new ATOM 0 HA ALA A 20 3.250 4.065 -2.046 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.211 2.731 -1.287 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.869 4.021 -0.110 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.372 2.348 0.235 1.00 0.00 H new ATOM 296 N CYS A 21 2.923 1.718 -3.005 1.00 0.00 N ATOM 297 CA CYS A 21 2.373 0.467 -3.598 1.00 0.00 C ATOM 298 C CYS A 21 3.430 -0.643 -3.572 1.00 0.00 C ATOM 299 O CYS A 21 4.043 -0.956 -4.574 1.00 0.00 O ATOM 300 CB CYS A 21 2.010 0.843 -5.035 1.00 0.00 C ATOM 301 SG CYS A 21 0.686 -0.237 -5.631 1.00 0.00 S ATOM 0 H CYS A 21 3.560 2.244 -3.603 1.00 0.00 H new ATOM 0 HA CYS A 21 1.512 0.088 -3.048 1.00 0.00 H new ATOM 0 HB2 CYS A 21 1.691 1.884 -5.079 1.00 0.00 H new ATOM 0 HB3 CYS A 21 2.885 0.750 -5.678 1.00 0.00 H new ATOM 306 N LYS A 22 3.640 -1.238 -2.432 1.00 0.00 N ATOM 307 CA LYS A 22 4.652 -2.329 -2.326 1.00 0.00 C ATOM 308 C LYS A 22 4.310 -3.239 -1.143 1.00 0.00 C ATOM 309 O LYS A 22 4.023 -2.775 -0.059 1.00 0.00 O ATOM 310 CB LYS A 22 5.986 -1.616 -2.087 1.00 0.00 C ATOM 311 CG LYS A 22 5.796 -0.508 -1.047 1.00 0.00 C ATOM 312 CD LYS A 22 7.098 -0.309 -0.267 1.00 0.00 C ATOM 313 CE LYS A 22 7.239 1.163 0.131 1.00 0.00 C ATOM 314 NZ LYS A 22 7.818 1.136 1.503 1.00 0.00 N ATOM 0 H LYS A 22 3.153 -1.016 -1.564 1.00 0.00 H new ATOM 0 HA LYS A 22 4.684 -2.955 -3.217 1.00 0.00 H new ATOM 0 HB2 LYS A 22 6.734 -2.329 -1.741 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.356 -1.193 -3.021 1.00 0.00 H new ATOM 0 HG2 LYS A 22 5.509 0.421 -1.539 1.00 0.00 H new ATOM 0 HG3 LYS A 22 4.988 -0.770 -0.365 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.100 -0.939 0.623 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.949 -0.615 -0.876 1.00 0.00 H new ATOM 0 HE2 LYS A 22 7.888 1.699 -0.561 1.00 0.00 H new ATOM 0 HE3 LYS A 22 6.274 1.669 0.119 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 7.945 2.110 1.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.175 0.625 2.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.739 0.654 1.482 1.00 0.00 H new ATOM 328 N SER A 23 4.328 -4.529 -1.340 1.00 0.00 N ATOM 329 CA SER A 23 3.991 -5.447 -0.214 1.00 0.00 C ATOM 330 C SER A 23 4.805 -6.742 -0.295 1.00 0.00 C ATOM 331 O SER A 23 5.273 -7.136 -1.345 1.00 0.00 O ATOM 332 CB SER A 23 2.505 -5.741 -0.385 1.00 0.00 C ATOM 333 OG SER A 23 2.124 -5.483 -1.730 1.00 0.00 O ATOM 0 H SER A 23 4.559 -4.984 -2.223 1.00 0.00 H new ATOM 0 HA SER A 23 4.220 -5.002 0.754 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.297 -6.780 -0.129 1.00 0.00 H new ATOM 0 HB3 SER A 23 1.920 -5.122 0.295 1.00 0.00 H new ATOM 0 HG SER A 23 2.643 -6.055 -2.333 1.00 0.00 H new ATOM 339 N LYS A 24 4.962 -7.408 0.814 1.00 0.00 N ATOM 340 CA LYS A 24 5.732 -8.687 0.829 1.00 0.00 C ATOM 341 C LYS A 24 4.834 -9.816 1.344 1.00 0.00 C ATOM 342 O LYS A 24 5.239 -10.629 2.154 1.00 0.00 O ATOM 343 CB LYS A 24 6.903 -8.446 1.787 1.00 0.00 C ATOM 344 CG LYS A 24 6.424 -7.644 3.001 1.00 0.00 C ATOM 345 CD LYS A 24 7.256 -8.022 4.228 1.00 0.00 C ATOM 346 CE LYS A 24 6.931 -9.460 4.643 1.00 0.00 C ATOM 347 NZ LYS A 24 8.238 -10.175 4.608 1.00 0.00 N ATOM 0 H LYS A 24 4.588 -7.121 1.718 1.00 0.00 H new ATOM 0 HA LYS A 24 6.084 -8.975 -0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 24 7.321 -9.399 2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.699 -7.906 1.274 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.515 -6.576 2.803 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.369 -7.845 3.189 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.318 -7.929 4.003 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.043 -7.338 5.050 1.00 0.00 H new ATOM 0 HE2 LYS A 24 6.489 -9.493 5.639 1.00 0.00 H new ATOM 0 HE3 LYS A 24 6.213 -9.915 3.961 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 8.086 -11.186 4.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.671 -10.060 3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 8.870 -9.778 5.332 1.00 0.00 H new ATOM 361 N TRP A 25 3.615 -9.865 0.881 1.00 0.00 N ATOM 362 CA TRP A 25 2.671 -10.929 1.333 1.00 0.00 C ATOM 363 C TRP A 25 1.249 -10.623 0.828 1.00 0.00 C ATOM 364 O TRP A 25 0.651 -11.453 0.174 1.00 0.00 O ATOM 365 CB TRP A 25 2.748 -10.929 2.864 1.00 0.00 C ATOM 366 CG TRP A 25 1.497 -11.522 3.436 1.00 0.00 C ATOM 367 CD1 TRP A 25 0.850 -11.069 4.534 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.735 -12.667 2.954 1.00 0.00 C ATOM 369 NE1 TRP A 25 -0.259 -11.863 4.757 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.373 -12.862 3.811 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.895 -13.548 1.868 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.289 -13.894 3.600 1.00 0.00 C ATOM 373 CZ3 TRP A 25 -0.023 -14.586 1.653 1.00 0.00 C ATOM 374 CH2 TRP A 25 -1.115 -14.759 2.518 1.00 0.00 C ATOM 0 H TRP A 25 3.228 -9.208 0.203 1.00 0.00 H new ATOM 0 HA TRP A 25 2.930 -11.911 0.937 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.616 -11.501 3.193 1.00 0.00 H new ATOM 0 HB3 TRP A 25 2.879 -9.911 3.230 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.151 -10.225 5.137 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -0.914 -11.727 5.527 1.00 0.00 H new ATOM 0 HE3 TRP A 25 1.731 -13.424 1.195 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.127 -14.022 4.269 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 0.111 -15.256 0.817 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -1.819 -15.560 2.347 1.00 0.00 H new ATOM 385 N PRO A 26 0.748 -9.437 1.114 1.00 0.00 N ATOM 386 CA PRO A 26 -0.605 -9.062 0.635 1.00 0.00 C ATOM 387 C PRO A 26 -0.667 -9.179 -0.892 1.00 0.00 C ATOM 388 O PRO A 26 -1.729 -9.163 -1.484 1.00 0.00 O ATOM 389 CB PRO A 26 -0.739 -7.609 1.098 1.00 0.00 C ATOM 390 CG PRO A 26 0.552 -7.203 1.833 1.00 0.00 C ATOM 391 CD PRO A 26 1.476 -8.425 1.918 1.00 0.00 C ATOM 0 HA PRO A 26 -1.407 -9.696 1.014 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.909 -6.954 0.243 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.600 -7.501 1.758 1.00 0.00 H new ATOM 0 HG2 PRO A 26 1.049 -6.390 1.303 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.318 -6.836 2.832 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.464 -8.216 1.508 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.621 -8.753 2.947 1.00 0.00 H new ATOM 399 N ARG A 27 0.473 -9.306 -1.524 1.00 0.00 N ATOM 400 CA ARG A 27 0.526 -9.448 -3.007 1.00 0.00 C ATOM 401 C ARG A 27 0.000 -8.196 -3.718 1.00 0.00 C ATOM 402 O ARG A 27 -1.157 -8.109 -4.079 1.00 0.00 O ATOM 403 CB ARG A 27 -0.339 -10.671 -3.326 1.00 0.00 C ATOM 404 CG ARG A 27 0.505 -11.939 -3.187 1.00 0.00 C ATOM 405 CD ARG A 27 0.552 -12.673 -4.529 1.00 0.00 C ATOM 406 NE ARG A 27 1.167 -11.702 -5.475 1.00 0.00 N ATOM 407 CZ ARG A 27 2.354 -11.934 -5.965 1.00 0.00 C ATOM 408 NH1 ARG A 27 3.305 -12.381 -5.191 1.00 0.00 N ATOM 409 NH2 ARG A 27 2.592 -11.719 -7.230 1.00 0.00 N ATOM 0 H ARG A 27 1.384 -9.317 -1.064 1.00 0.00 H new ATOM 0 HA ARG A 27 1.551 -9.571 -3.357 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -1.193 -10.713 -2.650 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -0.737 -10.595 -4.338 1.00 0.00 H new ATOM 0 HG2 ARG A 27 1.514 -11.683 -2.865 1.00 0.00 H new ATOM 0 HG3 ARG A 27 0.081 -12.588 -2.421 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.144 -13.586 -4.460 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -0.446 -12.964 -4.855 1.00 0.00 H new ATOM 0 HE ARG A 27 0.661 -10.857 -5.740 1.00 0.00 H new ATOM 0 HH11 ARG A 27 3.121 -12.549 -4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 27 4.232 -12.562 -5.575 1.00 0.00 H new ATOM 0 HH21 ARG A 27 1.850 -11.369 -7.836 1.00 0.00 H new ATOM 0 HH22 ARG A 27 3.520 -11.901 -7.612 1.00 0.00 H new ATOM 423 N ASN A 28 0.862 -7.242 -3.945 1.00 0.00 N ATOM 424 CA ASN A 28 0.455 -5.999 -4.663 1.00 0.00 C ATOM 425 C ASN A 28 -0.620 -5.216 -3.902 1.00 0.00 C ATOM 426 O ASN A 28 -1.801 -5.386 -4.132 1.00 0.00 O ATOM 427 CB ASN A 28 -0.096 -6.485 -6.002 1.00 0.00 C ATOM 428 CG ASN A 28 0.735 -5.897 -7.145 1.00 0.00 C ATOM 429 OD1 ASN A 28 1.201 -4.680 -7.036 1.00 0.00 O flip ATOM 430 ND2 ASN A 28 0.963 -6.547 -8.144 1.00 0.00 N flip ATOM 0 H ASN A 28 1.841 -7.271 -3.661 1.00 0.00 H new ATOM 0 HA ASN A 28 1.297 -5.316 -4.771 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.070 -7.574 -6.043 1.00 0.00 H new ATOM 0 HB3 ASN A 28 -1.139 -6.187 -6.107 1.00 0.00 H new ATOM 0 HD21 ASN A 28 0.599 -7.496 -8.229 1.00 0.00 H new ATOM 0 HD22 ASN A 28 1.518 -6.144 -8.899 1.00 0.00 H new ATOM 437 N ILE A 29 -0.220 -4.334 -3.028 1.00 0.00 N ATOM 438 CA ILE A 29 -1.219 -3.510 -2.287 1.00 0.00 C ATOM 439 C ILE A 29 -0.607 -2.171 -1.897 1.00 0.00 C ATOM 440 O ILE A 29 0.486 -1.828 -2.302 1.00 0.00 O ATOM 441 CB ILE A 29 -1.602 -4.297 -1.040 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.424 -4.313 -0.058 1.00 0.00 C ATOM 443 CG2 ILE A 29 -1.960 -5.732 -1.436 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.432 -3.042 0.796 1.00 0.00 C ATOM 0 H ILE A 29 0.755 -4.148 -2.794 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.094 -3.308 -2.904 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.461 -3.826 -0.562 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -0.488 -5.192 0.584 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.515 -4.386 -0.606 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.234 -6.297 -0.545 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -2.800 -5.719 -2.131 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.101 -6.203 -1.914 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.409 -3.064 1.489 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.346 -2.169 0.149 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.364 -2.987 1.358 1.00 0.00 H new ATOM 456 N CYS A 30 -1.316 -1.406 -1.129 1.00 0.00 N ATOM 457 CA CYS A 30 -0.809 -0.076 -0.715 1.00 0.00 C ATOM 458 C CYS A 30 -0.533 -0.052 0.790 1.00 0.00 C ATOM 459 O CYS A 30 -1.439 -0.141 1.592 1.00 0.00 O ATOM 460 CB CYS A 30 -1.954 0.869 -1.060 1.00 0.00 C ATOM 461 SG CYS A 30 -1.757 2.424 -0.154 1.00 0.00 S ATOM 0 H CYS A 30 -2.238 -1.647 -0.765 1.00 0.00 H new ATOM 0 HA CYS A 30 0.127 0.192 -1.205 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.969 1.061 -2.133 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.908 0.407 -0.806 1.00 0.00 H new ATOM 466 N VAL A 31 0.701 0.096 1.179 1.00 0.00 N ATOM 467 CA VAL A 31 1.000 0.152 2.639 1.00 0.00 C ATOM 468 C VAL A 31 1.355 1.576 3.047 1.00 0.00 C ATOM 469 O VAL A 31 2.253 2.189 2.506 1.00 0.00 O ATOM 470 CB VAL A 31 2.192 -0.767 2.863 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.744 -2.222 2.738 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.271 -0.458 1.826 1.00 0.00 C ATOM 0 H VAL A 31 1.507 0.180 0.560 1.00 0.00 H new ATOM 0 HA VAL A 31 0.140 -0.157 3.233 1.00 0.00 H new ATOM 0 HB VAL A 31 2.599 -0.606 3.861 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.598 -2.881 2.898 1.00 0.00 H new ATOM 0 HG12 VAL A 31 0.978 -2.432 3.485 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.336 -2.393 1.742 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.126 -1.115 1.984 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.870 -0.618 0.825 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.587 0.580 1.928 1.00 0.00 H new ATOM 482 N TRP A 32 0.654 2.101 4.006 1.00 0.00 N ATOM 483 CA TRP A 32 0.935 3.480 4.484 1.00 0.00 C ATOM 484 C TRP A 32 2.453 3.714 4.551 1.00 0.00 C ATOM 485 O TRP A 32 3.212 2.830 4.892 1.00 0.00 O ATOM 486 CB TRP A 32 0.285 3.502 5.871 1.00 0.00 C ATOM 487 CG TRP A 32 1.115 4.276 6.845 1.00 0.00 C ATOM 488 CD1 TRP A 32 1.879 3.726 7.812 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.277 5.720 6.965 1.00 0.00 C ATOM 490 NE1 TRP A 32 2.502 4.734 8.520 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.162 5.984 8.037 1.00 0.00 C ATOM 492 CE3 TRP A 32 0.747 6.812 6.256 1.00 0.00 C ATOM 493 CZ2 TRP A 32 2.508 7.288 8.393 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.093 8.127 6.612 1.00 0.00 C ATOM 495 CH2 TRP A 32 1.973 8.363 7.679 1.00 0.00 C ATOM 0 H TRP A 32 -0.112 1.628 4.486 1.00 0.00 H new ATOM 0 HA TRP A 32 0.549 4.267 3.836 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.708 3.945 5.803 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.155 2.481 6.231 1.00 0.00 H new ATOM 0 HD1 TRP A 32 1.986 2.668 8.001 1.00 0.00 H new ATOM 0 HE1 TRP A 32 3.136 4.576 9.304 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.070 6.640 5.433 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.185 7.465 9.215 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 0.680 8.959 6.062 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.237 9.375 7.948 1.00 0.00 H new ATOM 506 N ASP A 33 2.897 4.896 4.221 1.00 0.00 N ATOM 507 CA ASP A 33 4.360 5.184 4.261 1.00 0.00 C ATOM 508 C ASP A 33 4.812 5.451 5.700 1.00 0.00 C ATOM 509 O ASP A 33 4.134 5.111 6.648 1.00 0.00 O ATOM 510 CB ASP A 33 4.543 6.438 3.404 1.00 0.00 C ATOM 511 CG ASP A 33 3.662 7.564 3.952 1.00 0.00 C ATOM 512 OD1 ASP A 33 3.438 8.519 3.227 1.00 0.00 O ATOM 513 OD2 ASP A 33 3.231 7.450 5.087 1.00 0.00 O ATOM 0 H ASP A 33 2.310 5.676 3.925 1.00 0.00 H new ATOM 0 HA ASP A 33 4.952 4.346 3.892 1.00 0.00 H new ATOM 0 HB2 ASP A 33 5.589 6.745 3.409 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.278 6.226 2.368 1.00 0.00 H new ATOM 519 N GLY A 34 5.954 6.060 5.869 1.00 0.00 N ATOM 520 CA GLY A 34 6.450 6.353 7.244 1.00 0.00 C ATOM 521 C GLY A 34 7.383 5.231 7.705 1.00 0.00 C ATOM 522 O GLY A 34 8.455 5.477 8.222 1.00 0.00 O ATOM 0 H GLY A 34 6.566 6.368 5.113 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.978 7.306 7.255 1.00 0.00 H new ATOM 0 HA3 GLY A 34 5.610 6.446 7.932 1.00 0.00 H new ATOM 526 N SER A 35 6.986 4.002 7.524 1.00 0.00 N ATOM 527 CA SER A 35 7.853 2.867 7.952 1.00 0.00 C ATOM 528 C SER A 35 8.784 2.449 6.813 1.00 0.00 C ATOM 529 O SER A 35 8.646 1.385 6.243 1.00 0.00 O ATOM 530 CB SER A 35 6.884 1.737 8.294 1.00 0.00 C ATOM 531 OG SER A 35 5.978 1.551 7.215 1.00 0.00 O ATOM 0 H SER A 35 6.099 3.734 7.098 1.00 0.00 H new ATOM 0 HA SER A 35 8.488 3.131 8.797 1.00 0.00 H new ATOM 0 HB2 SER A 35 7.435 0.816 8.484 1.00 0.00 H new ATOM 0 HB3 SER A 35 6.337 1.975 9.206 1.00 0.00 H new ATOM 0 HG SER A 35 6.474 1.285 6.413 1.00 0.00 H new ATOM 537 N VAL A 36 9.734 3.276 6.475 1.00 0.00 N ATOM 538 CA VAL A 36 10.674 2.922 5.371 1.00 0.00 C ATOM 539 C VAL A 36 11.705 1.902 5.859 1.00 0.00 C ATOM 540 O VAL A 36 12.021 1.926 7.038 1.00 0.00 O ATOM 541 CB VAL A 36 11.358 4.235 4.992 1.00 0.00 C ATOM 542 CG1 VAL A 36 12.119 4.784 6.201 1.00 0.00 C ATOM 543 CG2 VAL A 36 12.339 3.985 3.844 1.00 0.00 C ATOM 544 OXT VAL A 36 12.162 1.113 5.048 1.00 0.00 O ATOM 0 H VAL A 36 9.901 4.181 6.914 1.00 0.00 H new ATOM 0 HA VAL A 36 10.159 2.472 4.522 1.00 0.00 H new ATOM 0 HB VAL A 36 10.605 4.958 4.678 1.00 0.00 H new ATOM 0 HG11 VAL A 36 12.606 5.720 5.930 1.00 0.00 H new ATOM 0 HG12 VAL A 36 11.422 4.962 7.020 1.00 0.00 H new ATOM 0 HG13 VAL A 36 12.872 4.061 6.516 1.00 0.00 H new ATOM 0 HG21 VAL A 36 12.828 4.921 3.573 1.00 0.00 H new ATOM 0 HG22 VAL A 36 13.091 3.261 4.159 1.00 0.00 H new ATOM 0 HG23 VAL A 36 11.798 3.595 2.982 1.00 0.00 H new TER 554 VAL A 36