USER MOD reduce.3.24.130724 H: found=0, std=0, add=265, rem=0, adj=5 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+ 180:sc= 0 (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= -0.187 USER MOD Single : A 11 GLN : amide:sc= -0.28 X(o=-0.28,f=0.004) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 SER OG : rot -63:sc= 0.062 USER MOD Single : A 18 HIS : no HD1:sc= -0.0609 X(o=-0.061,f=-0.17) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 20:sc= -2.67! USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -7.88! C(o=-7.9!,f=-9!) USER MOD Single : A 35 SER OG : rot -98:sc= 0.48 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -11.100 5.048 -6.517 1.00 0.00 N ATOM 2 CA ASP A 1 -10.983 5.839 -5.257 1.00 0.00 C ATOM 3 C ASP A 1 -9.700 5.461 -4.509 1.00 0.00 C ATOM 4 O ASP A 1 -9.171 4.379 -4.670 1.00 0.00 O ATOM 5 CB ASP A 1 -12.216 5.459 -4.436 1.00 0.00 C ATOM 6 CG ASP A 1 -12.703 6.678 -3.649 1.00 0.00 C ATOM 7 OD1 ASP A 1 -13.042 6.513 -2.490 1.00 0.00 O ATOM 8 OD2 ASP A 1 -12.727 7.756 -4.222 1.00 0.00 O ATOM 0 H1 ASP A 1 -11.974 5.314 -7.014 1.00 0.00 H new ATOM 0 H2 ASP A 1 -10.281 5.244 -7.127 1.00 0.00 H new ATOM 0 H3 ASP A 1 -11.127 4.034 -6.289 1.00 0.00 H new ATOM 0 HA ASP A 1 -10.933 6.911 -5.446 1.00 0.00 H new ATOM 0 HB2 ASP A 1 -13.007 5.098 -5.094 1.00 0.00 H new ATOM 0 HB3 ASP A 1 -11.974 4.645 -3.753 1.00 0.00 H new ATOM 16 N CYS A 2 -9.197 6.347 -3.692 1.00 0.00 N ATOM 17 CA CYS A 2 -7.952 6.042 -2.931 1.00 0.00 C ATOM 18 C CYS A 2 -8.187 4.852 -1.992 1.00 0.00 C ATOM 19 O CYS A 2 -9.281 4.338 -1.886 1.00 0.00 O ATOM 20 CB CYS A 2 -7.633 7.352 -2.173 1.00 0.00 C ATOM 21 SG CYS A 2 -7.471 7.085 -0.382 1.00 0.00 S ATOM 0 H CYS A 2 -9.595 7.270 -3.519 1.00 0.00 H new ATOM 0 HA CYS A 2 -7.115 5.747 -3.564 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.708 7.778 -2.561 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.422 8.080 -2.360 1.00 0.00 H new ATOM 26 N VAL A 3 -7.162 4.415 -1.313 1.00 0.00 N ATOM 27 CA VAL A 3 -7.315 3.263 -0.385 1.00 0.00 C ATOM 28 C VAL A 3 -6.485 3.495 0.881 1.00 0.00 C ATOM 29 O VAL A 3 -5.698 4.419 0.956 1.00 0.00 O ATOM 30 CB VAL A 3 -6.781 2.067 -1.163 1.00 0.00 C ATOM 31 CG1 VAL A 3 -7.098 0.778 -0.404 1.00 0.00 C ATOM 32 CG2 VAL A 3 -7.444 2.026 -2.543 1.00 0.00 C ATOM 0 H VAL A 3 -6.222 4.809 -1.362 1.00 0.00 H new ATOM 0 HA VAL A 3 -8.347 3.117 -0.066 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.701 2.159 -1.279 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.715 -0.076 -0.962 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.628 0.809 0.579 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.177 0.681 -0.287 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.065 1.172 -3.104 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -8.524 1.933 -2.425 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.216 2.945 -3.084 1.00 0.00 H new ATOM 42 N ARG A 4 -6.656 2.668 1.878 1.00 0.00 N ATOM 43 CA ARG A 4 -5.880 2.850 3.137 1.00 0.00 C ATOM 44 C ARG A 4 -4.794 1.775 3.266 1.00 0.00 C ATOM 45 O ARG A 4 -4.523 1.032 2.344 1.00 0.00 O ATOM 46 CB ARG A 4 -6.908 2.711 4.258 1.00 0.00 C ATOM 47 CG ARG A 4 -7.509 1.304 4.230 1.00 0.00 C ATOM 48 CD ARG A 4 -8.095 0.973 5.606 1.00 0.00 C ATOM 49 NE ARG A 4 -8.354 -0.493 5.570 1.00 0.00 N ATOM 50 CZ ARG A 4 -9.560 -0.937 5.339 1.00 0.00 C ATOM 51 NH1 ARG A 4 -10.457 -0.911 6.288 1.00 0.00 N ATOM 52 NH2 ARG A 4 -9.870 -1.408 4.162 1.00 0.00 N ATOM 0 H ARG A 4 -7.299 1.876 1.874 1.00 0.00 H new ATOM 0 HA ARG A 4 -5.369 3.812 3.165 1.00 0.00 H new ATOM 0 HB2 ARG A 4 -6.436 2.897 5.223 1.00 0.00 H new ATOM 0 HB3 ARG A 4 -7.695 3.456 4.139 1.00 0.00 H new ATOM 0 HG2 ARG A 4 -8.286 1.244 3.468 1.00 0.00 H new ATOM 0 HG3 ARG A 4 -6.744 0.575 3.964 1.00 0.00 H new ATOM 0 HD2 ARG A 4 -7.399 1.232 6.404 1.00 0.00 H new ATOM 0 HD3 ARG A 4 -9.013 1.532 5.789 1.00 0.00 H new ATOM 0 HE ARG A 4 -7.590 -1.150 5.726 1.00 0.00 H new ATOM 0 HH11 ARG A 4 -10.215 -0.544 7.208 1.00 0.00 H new ATOM 0 HH12 ARG A 4 -11.399 -1.258 6.109 1.00 0.00 H new ATOM 0 HH21 ARG A 4 -9.170 -1.430 3.421 1.00 0.00 H new ATOM 0 HH22 ARG A 4 -10.813 -1.754 3.983 1.00 0.00 H new ATOM 66 N PHE A 5 -4.167 1.698 4.409 1.00 0.00 N ATOM 67 CA PHE A 5 -3.091 0.688 4.621 1.00 0.00 C ATOM 68 C PHE A 5 -3.506 -0.686 4.081 1.00 0.00 C ATOM 69 O PHE A 5 -4.572 -1.187 4.379 1.00 0.00 O ATOM 70 CB PHE A 5 -2.911 0.627 6.141 1.00 0.00 C ATOM 71 CG PHE A 5 -1.446 0.470 6.474 1.00 0.00 C ATOM 72 CD1 PHE A 5 -0.614 -0.286 5.642 1.00 0.00 C ATOM 73 CD2 PHE A 5 -0.920 1.084 7.619 1.00 0.00 C ATOM 74 CE1 PHE A 5 0.744 -0.430 5.953 1.00 0.00 C ATOM 75 CE2 PHE A 5 0.438 0.941 7.930 1.00 0.00 C ATOM 76 CZ PHE A 5 1.269 0.182 7.096 1.00 0.00 C ATOM 0 H PHE A 5 -4.356 2.298 5.212 1.00 0.00 H new ATOM 0 HA PHE A 5 -2.173 0.959 4.099 1.00 0.00 H new ATOM 0 HB2 PHE A 5 -3.303 1.535 6.600 1.00 0.00 H new ATOM 0 HB3 PHE A 5 -3.479 -0.208 6.551 1.00 0.00 H new ATOM 0 HD1 PHE A 5 -1.019 -0.759 4.759 1.00 0.00 H new ATOM 0 HD2 PHE A 5 -1.562 1.668 8.262 1.00 0.00 H new ATOM 0 HE1 PHE A 5 1.386 -1.014 5.310 1.00 0.00 H new ATOM 0 HE2 PHE A 5 0.844 1.415 8.811 1.00 0.00 H new ATOM 0 HZ PHE A 5 2.316 0.069 7.336 1.00 0.00 H new ATOM 86 N TRP A 6 -2.657 -1.307 3.302 1.00 0.00 N ATOM 87 CA TRP A 6 -2.984 -2.655 2.756 1.00 0.00 C ATOM 88 C TRP A 6 -4.226 -2.599 1.873 1.00 0.00 C ATOM 89 O TRP A 6 -5.313 -2.969 2.272 1.00 0.00 O ATOM 90 CB TRP A 6 -3.216 -3.530 3.986 1.00 0.00 C ATOM 91 CG TRP A 6 -2.075 -3.347 4.934 1.00 0.00 C ATOM 92 CD1 TRP A 6 -2.141 -2.694 6.117 1.00 0.00 C ATOM 93 CD2 TRP A 6 -0.697 -3.806 4.798 1.00 0.00 C ATOM 94 NE1 TRP A 6 -0.893 -2.722 6.714 1.00 0.00 N ATOM 95 CE2 TRP A 6 0.029 -3.398 5.941 1.00 0.00 C ATOM 96 CE3 TRP A 6 -0.016 -4.532 3.803 1.00 0.00 C ATOM 97 CZ2 TRP A 6 1.384 -3.698 6.093 1.00 0.00 C ATOM 98 CZ3 TRP A 6 1.347 -4.833 3.953 1.00 0.00 C ATOM 99 CH2 TRP A 6 2.044 -4.417 5.095 1.00 0.00 C ATOM 0 H TRP A 6 -1.749 -0.936 3.021 1.00 0.00 H new ATOM 0 HA TRP A 6 -2.187 -3.048 2.124 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -4.155 -3.259 4.469 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -3.299 -4.577 3.694 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -3.024 -2.227 6.528 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -0.680 -2.295 7.616 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -0.545 -4.859 2.920 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 1.917 -3.376 6.975 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 1.862 -5.389 3.183 1.00 0.00 H new ATOM 0 HH2 TRP A 6 3.092 -4.653 5.203 1.00 0.00 H new ATOM 110 N GLY A 7 -4.056 -2.148 0.666 1.00 0.00 N ATOM 111 CA GLY A 7 -5.193 -2.066 -0.286 1.00 0.00 C ATOM 112 C GLY A 7 -4.677 -2.385 -1.688 1.00 0.00 C ATOM 113 O GLY A 7 -3.731 -1.785 -2.159 1.00 0.00 O ATOM 0 H GLY A 7 -3.163 -1.827 0.293 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -5.976 -2.769 -0.002 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -5.635 -1.070 -0.263 1.00 0.00 H new ATOM 117 N LYS A 8 -5.279 -3.333 -2.351 1.00 0.00 N ATOM 118 CA LYS A 8 -4.820 -3.711 -3.721 1.00 0.00 C ATOM 119 C LYS A 8 -4.382 -2.469 -4.498 1.00 0.00 C ATOM 120 O LYS A 8 -5.133 -1.534 -4.680 1.00 0.00 O ATOM 121 CB LYS A 8 -6.041 -4.353 -4.384 1.00 0.00 C ATOM 122 CG LYS A 8 -7.235 -3.405 -4.285 1.00 0.00 C ATOM 123 CD LYS A 8 -8.452 -4.168 -3.754 1.00 0.00 C ATOM 124 CE LYS A 8 -9.732 -3.504 -4.261 1.00 0.00 C ATOM 125 NZ LYS A 8 -10.427 -4.561 -5.049 1.00 0.00 N ATOM 0 H LYS A 8 -6.075 -3.867 -2.002 1.00 0.00 H new ATOM 0 HA LYS A 8 -3.964 -4.386 -3.696 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -5.825 -4.575 -5.429 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -6.275 -5.301 -3.899 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -6.998 -2.572 -3.623 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -7.458 -2.980 -5.264 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -8.414 -5.207 -4.082 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -8.442 -4.177 -2.664 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -10.351 -3.157 -3.434 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -9.508 -2.634 -4.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.317 -4.181 -5.431 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -9.816 -4.867 -5.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -10.634 -5.373 -4.434 1.00 0.00 H new ATOM 139 N CYS A 9 -3.153 -2.452 -4.936 1.00 0.00 N ATOM 140 CA CYS A 9 -2.633 -1.274 -5.682 1.00 0.00 C ATOM 141 C CYS A 9 -1.671 -1.740 -6.782 1.00 0.00 C ATOM 142 O CYS A 9 -1.070 -2.791 -6.691 1.00 0.00 O ATOM 143 CB CYS A 9 -1.903 -0.451 -4.612 1.00 0.00 C ATOM 144 SG CYS A 9 -0.657 0.621 -5.378 1.00 0.00 S ATOM 0 H CYS A 9 -2.483 -3.210 -4.807 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.412 -0.696 -6.180 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.620 0.154 -4.057 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.426 -1.118 -3.894 1.00 0.00 H new ATOM 149 N SER A 10 -1.519 -0.960 -7.819 1.00 0.00 N ATOM 150 CA SER A 10 -0.593 -1.357 -8.921 1.00 0.00 C ATOM 151 C SER A 10 -0.146 -0.126 -9.712 1.00 0.00 C ATOM 152 O SER A 10 -0.633 0.139 -10.795 1.00 0.00 O ATOM 153 CB SER A 10 -1.404 -2.303 -9.810 1.00 0.00 C ATOM 154 OG SER A 10 -2.744 -2.373 -9.336 1.00 0.00 O ATOM 0 H SER A 10 -1.994 -0.067 -7.951 1.00 0.00 H new ATOM 0 HA SER A 10 0.311 -1.834 -8.542 1.00 0.00 H new ATOM 0 HB2 SER A 10 -1.390 -1.950 -10.841 1.00 0.00 H new ATOM 0 HB3 SER A 10 -0.954 -3.296 -9.807 1.00 0.00 H new ATOM 0 HG SER A 10 -3.262 -2.978 -9.907 1.00 0.00 H new ATOM 160 N GLN A 11 0.780 0.627 -9.184 1.00 0.00 N ATOM 161 CA GLN A 11 1.263 1.841 -9.909 1.00 0.00 C ATOM 162 C GLN A 11 0.103 2.804 -10.179 1.00 0.00 C ATOM 163 O GLN A 11 -0.947 2.712 -9.575 1.00 0.00 O ATOM 164 CB GLN A 11 1.835 1.310 -11.225 1.00 0.00 C ATOM 165 CG GLN A 11 3.359 1.455 -11.218 1.00 0.00 C ATOM 166 CD GLN A 11 3.758 2.696 -12.022 1.00 0.00 C ATOM 167 OE1 GLN A 11 4.294 2.582 -13.105 1.00 0.00 O ATOM 168 NE2 GLN A 11 3.516 3.882 -11.534 1.00 0.00 N ATOM 0 H GLN A 11 1.224 0.456 -8.282 1.00 0.00 H new ATOM 0 HA GLN A 11 2.003 2.396 -9.332 1.00 0.00 H new ATOM 0 HB2 GLN A 11 1.560 0.264 -11.357 1.00 0.00 H new ATOM 0 HB3 GLN A 11 1.411 1.860 -12.066 1.00 0.00 H new ATOM 0 HG2 GLN A 11 3.722 1.540 -10.194 1.00 0.00 H new ATOM 0 HG3 GLN A 11 3.821 0.566 -11.647 1.00 0.00 H new ATOM 0 HE21 GLN A 11 3.065 3.977 -10.624 1.00 0.00 H new ATOM 0 HE22 GLN A 11 3.777 4.714 -12.063 1.00 0.00 H new ATOM 177 N THR A 12 0.291 3.729 -11.082 1.00 0.00 N ATOM 178 CA THR A 12 -0.796 4.702 -11.394 1.00 0.00 C ATOM 179 C THR A 12 -1.205 5.464 -10.128 1.00 0.00 C ATOM 180 O THR A 12 -0.555 6.410 -9.728 1.00 0.00 O ATOM 181 CB THR A 12 -1.952 3.852 -11.924 1.00 0.00 C ATOM 182 OG1 THR A 12 -1.539 3.171 -13.100 1.00 0.00 O ATOM 183 CG2 THR A 12 -3.145 4.754 -12.249 1.00 0.00 C ATOM 0 H THR A 12 1.150 3.853 -11.617 1.00 0.00 H new ATOM 0 HA THR A 12 -0.486 5.453 -12.121 1.00 0.00 H new ATOM 0 HB THR A 12 -2.244 3.125 -11.166 1.00 0.00 H new ATOM 0 HG1 THR A 12 -2.279 2.625 -13.439 1.00 0.00 H new ATOM 0 HG21 THR A 12 -3.968 4.147 -12.627 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.463 5.276 -11.346 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.855 5.483 -13.006 1.00 0.00 H new ATOM 191 N SER A 13 -2.274 5.064 -9.491 1.00 0.00 N ATOM 192 CA SER A 13 -2.715 5.772 -8.253 1.00 0.00 C ATOM 193 C SER A 13 -3.977 5.111 -7.694 1.00 0.00 C ATOM 194 O SER A 13 -5.057 5.665 -7.747 1.00 0.00 O ATOM 195 CB SER A 13 -3.013 7.204 -8.696 1.00 0.00 C ATOM 196 OG SER A 13 -3.429 7.966 -7.569 1.00 0.00 O ATOM 0 H SER A 13 -2.860 4.279 -9.774 1.00 0.00 H new ATOM 0 HA SER A 13 -1.960 5.740 -7.467 1.00 0.00 H new ATOM 0 HB2 SER A 13 -2.126 7.651 -9.144 1.00 0.00 H new ATOM 0 HB3 SER A 13 -3.791 7.207 -9.459 1.00 0.00 H new ATOM 0 HG SER A 13 -4.263 7.594 -7.213 1.00 0.00 H new ATOM 202 N ASP A 14 -3.849 3.928 -7.160 1.00 0.00 N ATOM 203 CA ASP A 14 -5.041 3.227 -6.604 1.00 0.00 C ATOM 204 C ASP A 14 -5.292 3.661 -5.156 1.00 0.00 C ATOM 205 O ASP A 14 -6.356 4.136 -4.816 1.00 0.00 O ATOM 206 CB ASP A 14 -4.687 1.741 -6.663 1.00 0.00 C ATOM 207 CG ASP A 14 -4.802 1.247 -8.107 1.00 0.00 C ATOM 208 OD1 ASP A 14 -5.102 2.059 -8.966 1.00 0.00 O ATOM 209 OD2 ASP A 14 -4.584 0.067 -8.327 1.00 0.00 O ATOM 0 H ASP A 14 -2.970 3.416 -7.084 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.949 3.456 -7.162 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -3.674 1.582 -6.292 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -5.355 1.171 -6.018 1.00 0.00 H new ATOM 215 N CYS A 15 -4.320 3.498 -4.299 1.00 0.00 N ATOM 216 CA CYS A 15 -4.504 3.897 -2.873 1.00 0.00 C ATOM 217 C CYS A 15 -4.336 5.410 -2.714 1.00 0.00 C ATOM 218 O CYS A 15 -4.264 6.143 -3.680 1.00 0.00 O ATOM 219 CB CYS A 15 -3.404 3.160 -2.112 1.00 0.00 C ATOM 220 SG CYS A 15 -1.795 3.845 -2.578 1.00 0.00 S ATOM 0 H CYS A 15 -3.406 3.106 -4.525 1.00 0.00 H new ATOM 0 HA CYS A 15 -5.499 3.648 -2.504 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.558 3.261 -1.038 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -3.439 2.095 -2.340 1.00 0.00 H new ATOM 225 N CYS A 16 -4.272 5.881 -1.498 1.00 0.00 N ATOM 226 CA CYS A 16 -4.107 7.345 -1.269 1.00 0.00 C ATOM 227 C CYS A 16 -2.637 7.754 -1.453 1.00 0.00 C ATOM 228 O CYS A 16 -1.751 6.930 -1.363 1.00 0.00 O ATOM 229 CB CYS A 16 -4.541 7.570 0.174 1.00 0.00 C ATOM 230 SG CYS A 16 -6.115 8.462 0.202 1.00 0.00 S ATOM 0 H CYS A 16 -4.327 5.314 -0.652 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.692 7.938 -1.972 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.644 6.614 0.687 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.780 8.138 0.709 1.00 0.00 H new ATOM 235 N PRO A 17 -2.431 9.026 -1.702 1.00 0.00 N ATOM 236 CA PRO A 17 -1.062 9.563 -1.896 1.00 0.00 C ATOM 237 C PRO A 17 -0.236 9.427 -0.615 1.00 0.00 C ATOM 238 O PRO A 17 0.948 9.698 -0.597 1.00 0.00 O ATOM 239 CB PRO A 17 -1.323 11.044 -2.196 1.00 0.00 C ATOM 240 CG PRO A 17 -2.842 11.299 -2.162 1.00 0.00 C ATOM 241 CD PRO A 17 -3.554 9.990 -1.804 1.00 0.00 C ATOM 0 HA PRO A 17 -0.504 9.044 -2.675 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -0.819 11.672 -1.462 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -0.918 11.308 -3.173 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -3.079 12.070 -1.429 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -3.185 11.663 -3.130 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -4.104 10.071 -0.867 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -4.271 9.696 -2.570 1.00 0.00 H new ATOM 249 N HIS A 18 -0.855 9.032 0.460 1.00 0.00 N ATOM 250 CA HIS A 18 -0.108 8.910 1.741 1.00 0.00 C ATOM 251 C HIS A 18 0.413 7.483 1.932 1.00 0.00 C ATOM 252 O HIS A 18 0.734 7.072 3.029 1.00 0.00 O ATOM 253 CB HIS A 18 -1.134 9.258 2.810 1.00 0.00 C ATOM 254 CG HIS A 18 -0.675 10.482 3.549 1.00 0.00 C ATOM 255 ND1 HIS A 18 -0.591 10.532 4.929 1.00 0.00 N ATOM 256 CD2 HIS A 18 -0.278 11.718 3.100 1.00 0.00 C ATOM 257 CE1 HIS A 18 -0.159 11.762 5.265 1.00 0.00 C ATOM 258 NE2 HIS A 18 0.049 12.525 4.187 1.00 0.00 N ATOM 0 H HIS A 18 -1.844 8.789 0.508 1.00 0.00 H new ATOM 0 HA HIS A 18 0.766 9.560 1.776 1.00 0.00 H new ATOM 0 HB2 HIS A 18 -2.107 9.437 2.353 1.00 0.00 H new ATOM 0 HB3 HIS A 18 -1.255 8.424 3.501 1.00 0.00 H new ATOM 0 HD2 HIS A 18 -0.227 12.018 2.064 1.00 0.00 H new ATOM 0 HE1 HIS A 18 0.000 12.092 6.281 1.00 0.00 H new ATOM 0 HE2 HIS A 18 0.377 13.491 4.165 1.00 0.00 H new ATOM 267 N LEU A 19 0.499 6.724 0.876 1.00 0.00 N ATOM 268 CA LEU A 19 1.001 5.325 1.007 1.00 0.00 C ATOM 269 C LEU A 19 1.886 4.953 -0.188 1.00 0.00 C ATOM 270 O LEU A 19 2.153 5.764 -1.052 1.00 0.00 O ATOM 271 CB LEU A 19 -0.259 4.458 1.035 1.00 0.00 C ATOM 272 CG LEU A 19 -1.104 4.834 2.252 1.00 0.00 C ATOM 273 CD1 LEU A 19 -2.246 5.753 1.817 1.00 0.00 C ATOM 274 CD2 LEU A 19 -1.680 3.564 2.884 1.00 0.00 C ATOM 0 H LEU A 19 0.245 7.009 -0.070 1.00 0.00 H new ATOM 0 HA LEU A 19 1.613 5.190 1.899 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.834 4.602 0.120 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.012 3.403 1.078 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.481 5.352 2.981 1.00 0.00 H new ATOM 0 HD11 LEU A 19 -2.848 6.021 2.685 1.00 0.00 H new ATOM 0 HD12 LEU A 19 -1.835 6.657 1.368 1.00 0.00 H new ATOM 0 HD13 LEU A 19 -2.870 5.237 1.087 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -2.283 3.831 3.752 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -2.303 3.045 2.155 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.865 2.911 3.195 1.00 0.00 H new ATOM 286 N ALA A 20 2.338 3.729 -0.238 1.00 0.00 N ATOM 287 CA ALA A 20 3.204 3.295 -1.372 1.00 0.00 C ATOM 288 C ALA A 20 2.790 1.895 -1.832 1.00 0.00 C ATOM 289 O ALA A 20 2.251 1.118 -1.073 1.00 0.00 O ATOM 290 CB ALA A 20 4.624 3.279 -0.805 1.00 0.00 C ATOM 0 H ALA A 20 2.145 3.010 0.459 1.00 0.00 H new ATOM 0 HA ALA A 20 3.123 3.955 -2.236 1.00 0.00 H new ATOM 0 HB1 ALA A 20 5.323 2.968 -1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 20 4.888 4.278 -0.458 1.00 0.00 H new ATOM 0 HB3 ALA A 20 4.675 2.579 0.029 1.00 0.00 H new ATOM 296 N CYS A 21 3.033 1.569 -3.072 1.00 0.00 N ATOM 297 CA CYS A 21 2.644 0.228 -3.581 1.00 0.00 C ATOM 298 C CYS A 21 3.799 -0.767 -3.414 1.00 0.00 C ATOM 299 O CYS A 21 4.617 -0.938 -4.296 1.00 0.00 O ATOM 300 CB CYS A 21 2.342 0.467 -5.057 1.00 0.00 C ATOM 301 SG CYS A 21 0.959 -0.576 -5.575 1.00 0.00 S ATOM 0 H CYS A 21 3.486 2.177 -3.755 1.00 0.00 H new ATOM 0 HA CYS A 21 1.796 -0.198 -3.045 1.00 0.00 H new ATOM 0 HB2 CYS A 21 2.100 1.517 -5.223 1.00 0.00 H new ATOM 0 HB3 CYS A 21 3.223 0.244 -5.659 1.00 0.00 H new ATOM 306 N LYS A 22 3.874 -1.419 -2.285 1.00 0.00 N ATOM 307 CA LYS A 22 4.977 -2.403 -2.058 1.00 0.00 C ATOM 308 C LYS A 22 4.514 -3.485 -1.081 1.00 0.00 C ATOM 309 O LYS A 22 4.088 -3.194 0.019 1.00 0.00 O ATOM 310 CB LYS A 22 6.127 -1.595 -1.440 1.00 0.00 C ATOM 311 CG LYS A 22 6.177 -0.191 -2.050 1.00 0.00 C ATOM 312 CD LYS A 22 7.357 0.579 -1.460 1.00 0.00 C ATOM 313 CE LYS A 22 8.652 -0.190 -1.727 1.00 0.00 C ATOM 314 NZ LYS A 22 9.141 -0.602 -0.381 1.00 0.00 N ATOM 0 H LYS A 22 3.220 -1.314 -1.509 1.00 0.00 H new ATOM 0 HA LYS A 22 5.279 -2.898 -2.981 1.00 0.00 H new ATOM 0 HB2 LYS A 22 5.993 -1.525 -0.361 1.00 0.00 H new ATOM 0 HB3 LYS A 22 7.074 -2.107 -1.611 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.277 -0.257 -3.133 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.246 0.338 -1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 22 7.414 1.573 -1.903 1.00 0.00 H new ATOM 0 HD3 LYS A 22 7.217 0.715 -0.388 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.472 -1.056 -2.364 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.384 0.435 -2.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 10.028 -1.136 -0.482 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.310 0.243 0.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.427 -1.202 0.079 1.00 0.00 H new ATOM 328 N SER A 23 4.590 -4.730 -1.465 1.00 0.00 N ATOM 329 CA SER A 23 4.145 -5.809 -0.540 1.00 0.00 C ATOM 330 C SER A 23 4.742 -7.161 -0.938 1.00 0.00 C ATOM 331 O SER A 23 5.178 -7.363 -2.053 1.00 0.00 O ATOM 332 CB SER A 23 2.628 -5.839 -0.673 1.00 0.00 C ATOM 333 OG SER A 23 2.066 -4.875 0.205 1.00 0.00 O ATOM 0 H SER A 23 4.938 -5.044 -2.371 1.00 0.00 H new ATOM 0 HA SER A 23 4.470 -5.620 0.483 1.00 0.00 H new ATOM 0 HB2 SER A 23 2.336 -5.626 -1.701 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.249 -6.832 -0.433 1.00 0.00 H new ATOM 0 HG SER A 23 2.749 -4.214 0.446 1.00 0.00 H new ATOM 339 N LYS A 24 4.750 -8.091 -0.021 1.00 0.00 N ATOM 340 CA LYS A 24 5.296 -9.447 -0.314 1.00 0.00 C ATOM 341 C LYS A 24 4.462 -10.482 0.440 1.00 0.00 C ATOM 342 O LYS A 24 4.968 -11.281 1.203 1.00 0.00 O ATOM 343 CB LYS A 24 6.738 -9.426 0.206 1.00 0.00 C ATOM 344 CG LYS A 24 7.394 -8.088 -0.153 1.00 0.00 C ATOM 345 CD LYS A 24 8.867 -8.116 0.254 1.00 0.00 C ATOM 346 CE LYS A 24 9.410 -6.687 0.312 1.00 0.00 C ATOM 347 NZ LYS A 24 10.183 -6.619 1.584 1.00 0.00 N ATOM 0 H LYS A 24 4.398 -7.967 0.928 1.00 0.00 H new ATOM 0 HA LYS A 24 5.267 -9.700 -1.374 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.748 -9.569 1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.305 -10.249 -0.230 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.305 -7.903 -1.224 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.881 -7.272 0.355 1.00 0.00 H new ATOM 0 HD2 LYS A 24 8.977 -8.598 1.226 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.441 -8.705 -0.461 1.00 0.00 H new ATOM 0 HE2 LYS A 24 10.045 -6.471 -0.547 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.601 -5.957 0.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.587 -5.667 1.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 9.552 -6.822 2.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.951 -7.320 1.562 1.00 0.00 H new ATOM 361 N TRP A 25 3.172 -10.446 0.230 1.00 0.00 N ATOM 362 CA TRP A 25 2.239 -11.384 0.919 1.00 0.00 C ATOM 363 C TRP A 25 0.809 -10.836 0.805 1.00 0.00 C ATOM 364 O TRP A 25 -0.085 -11.555 0.402 1.00 0.00 O ATOM 365 CB TRP A 25 2.713 -11.465 2.380 1.00 0.00 C ATOM 366 CG TRP A 25 1.565 -11.805 3.278 1.00 0.00 C ATOM 367 CD1 TRP A 25 1.344 -11.264 4.497 1.00 0.00 C ATOM 368 CD2 TRP A 25 0.478 -12.749 3.046 1.00 0.00 C ATOM 369 NE1 TRP A 25 0.193 -11.818 5.030 1.00 0.00 N ATOM 370 CE2 TRP A 25 -0.376 -12.738 4.172 1.00 0.00 C ATOM 371 CE3 TRP A 25 0.154 -13.607 1.977 1.00 0.00 C ATOM 372 CZ2 TRP A 25 -1.512 -13.547 4.239 1.00 0.00 C ATOM 373 CZ3 TRP A 25 -0.988 -14.423 2.040 1.00 0.00 C ATOM 374 CH2 TRP A 25 -1.819 -14.392 3.170 1.00 0.00 C ATOM 0 H TRP A 25 2.717 -9.790 -0.405 1.00 0.00 H new ATOM 0 HA TRP A 25 2.236 -12.380 0.477 1.00 0.00 H new ATOM 0 HB2 TRP A 25 3.494 -12.219 2.475 1.00 0.00 H new ATOM 0 HB3 TRP A 25 3.150 -10.513 2.681 1.00 0.00 H new ATOM 0 HD1 TRP A 25 1.964 -10.521 4.977 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -0.188 -11.576 5.945 1.00 0.00 H new ATOM 0 HE3 TRP A 25 0.788 -13.638 1.103 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -2.149 -13.520 5.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -1.227 -15.077 1.215 1.00 0.00 H new ATOM 0 HH2 TRP A 25 -2.696 -15.021 3.213 1.00 0.00 H new ATOM 385 N PRO A 26 0.624 -9.568 1.125 1.00 0.00 N ATOM 386 CA PRO A 26 -0.718 -8.957 0.997 1.00 0.00 C ATOM 387 C PRO A 26 -1.165 -9.000 -0.469 1.00 0.00 C ATOM 388 O PRO A 26 -2.298 -8.704 -0.791 1.00 0.00 O ATOM 389 CB PRO A 26 -0.486 -7.519 1.464 1.00 0.00 C ATOM 390 CG PRO A 26 0.994 -7.356 1.849 1.00 0.00 C ATOM 391 CD PRO A 26 1.714 -8.692 1.630 1.00 0.00 C ATOM 0 HA PRO A 26 -1.495 -9.463 1.569 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -0.749 -6.818 0.672 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -1.125 -7.291 2.317 1.00 0.00 H new ATOM 0 HG2 PRO A 26 1.457 -6.575 1.246 1.00 0.00 H new ATOM 0 HG3 PRO A 26 1.081 -7.047 2.891 1.00 0.00 H new ATOM 0 HD2 PRO A 26 2.527 -8.601 0.910 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.147 -9.075 2.554 1.00 0.00 H new ATOM 399 N ARG A 27 -0.274 -9.381 -1.355 1.00 0.00 N ATOM 400 CA ARG A 27 -0.613 -9.475 -2.800 1.00 0.00 C ATOM 401 C ARG A 27 -0.798 -8.091 -3.427 1.00 0.00 C ATOM 402 O ARG A 27 -1.893 -7.577 -3.545 1.00 0.00 O ATOM 403 CB ARG A 27 -1.891 -10.309 -2.864 1.00 0.00 C ATOM 404 CG ARG A 27 -1.555 -11.669 -3.470 1.00 0.00 C ATOM 405 CD ARG A 27 -2.825 -12.518 -3.567 1.00 0.00 C ATOM 406 NE ARG A 27 -3.686 -11.814 -4.557 1.00 0.00 N ATOM 407 CZ ARG A 27 -4.753 -12.399 -5.025 1.00 0.00 C ATOM 408 NH1 ARG A 27 -4.643 -13.476 -5.753 1.00 0.00 N ATOM 409 NH2 ARG A 27 -5.934 -11.906 -4.765 1.00 0.00 N ATOM 0 H ARG A 27 0.688 -9.633 -1.127 1.00 0.00 H new ATOM 0 HA ARG A 27 0.190 -9.939 -3.373 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -2.312 -10.433 -1.866 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -2.644 -9.802 -3.467 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -1.116 -11.539 -4.459 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -0.812 -12.178 -2.856 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -2.597 -13.533 -3.893 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -3.321 -12.598 -2.600 1.00 0.00 H new ATOM 0 HE ARG A 27 -3.441 -10.874 -4.869 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -3.721 -13.862 -5.957 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -5.479 -13.932 -6.118 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -6.021 -11.064 -4.196 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -6.769 -12.363 -5.131 1.00 0.00 H new ATOM 423 N ASN A 28 0.289 -7.509 -3.854 1.00 0.00 N ATOM 424 CA ASN A 28 0.253 -6.170 -4.515 1.00 0.00 C ATOM 425 C ASN A 28 -0.779 -5.225 -3.892 1.00 0.00 C ATOM 426 O ASN A 28 -1.915 -5.163 -4.317 1.00 0.00 O ATOM 427 CB ASN A 28 -0.106 -6.465 -5.973 1.00 0.00 C ATOM 428 CG ASN A 28 -1.494 -7.107 -6.044 1.00 0.00 C ATOM 429 OD1 ASN A 28 -1.639 -8.296 -5.844 1.00 0.00 O ATOM 430 ND2 ASN A 28 -2.528 -6.363 -6.327 1.00 0.00 N ATOM 0 H ASN A 28 1.222 -7.913 -3.771 1.00 0.00 H new ATOM 0 HA ASN A 28 1.209 -5.659 -4.403 1.00 0.00 H new ATOM 0 HB2 ASN A 28 -0.091 -5.543 -6.555 1.00 0.00 H new ATOM 0 HB3 ASN A 28 0.636 -7.131 -6.412 1.00 0.00 H new ATOM 0 HD21 ASN A 28 -3.457 -6.780 -6.380 1.00 0.00 H new ATOM 0 HD22 ASN A 28 -2.407 -5.364 -6.495 1.00 0.00 H new ATOM 437 N ILE A 29 -0.376 -4.450 -2.918 1.00 0.00 N ATOM 438 CA ILE A 29 -1.312 -3.463 -2.303 1.00 0.00 C ATOM 439 C ILE A 29 -0.545 -2.182 -1.977 1.00 0.00 C ATOM 440 O ILE A 29 0.593 -2.014 -2.370 1.00 0.00 O ATOM 441 CB ILE A 29 -1.866 -4.106 -1.029 1.00 0.00 C ATOM 442 CG1 ILE A 29 -0.737 -4.304 -0.013 1.00 0.00 C ATOM 443 CG2 ILE A 29 -2.484 -5.463 -1.371 1.00 0.00 C ATOM 444 CD1 ILE A 29 -0.409 -2.978 0.677 1.00 0.00 C ATOM 0 H ILE A 29 0.564 -4.459 -2.521 1.00 0.00 H new ATOM 0 HA ILE A 29 -2.128 -3.204 -2.977 1.00 0.00 H new ATOM 0 HB ILE A 29 -2.626 -3.454 -0.600 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -1.032 -5.046 0.729 1.00 0.00 H new ATOM 0 HG13 ILE A 29 0.150 -4.691 -0.515 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.879 -5.922 -0.465 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -3.292 -5.324 -2.089 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.722 -6.111 -1.803 1.00 0.00 H new ATOM 0 HD11 ILE A 29 0.395 -3.132 1.397 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -0.094 -2.248 -0.069 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -1.294 -2.609 1.195 1.00 0.00 H new ATOM 456 N CYS A 30 -1.155 -1.279 -1.272 1.00 0.00 N ATOM 457 CA CYS A 30 -0.462 -0.012 -0.929 1.00 0.00 C ATOM 458 C CYS A 30 -0.262 0.091 0.586 1.00 0.00 C ATOM 459 O CYS A 30 -1.198 0.314 1.329 1.00 0.00 O ATOM 460 CB CYS A 30 -1.404 1.083 -1.415 1.00 0.00 C ATOM 461 SG CYS A 30 -0.463 2.600 -1.713 1.00 0.00 S ATOM 0 H CYS A 30 -2.107 -1.363 -0.917 1.00 0.00 H new ATOM 0 HA CYS A 30 0.526 0.058 -1.384 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -1.904 0.767 -2.330 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -2.181 1.264 -0.673 1.00 0.00 H new ATOM 466 N VAL A 31 0.946 -0.062 1.050 1.00 0.00 N ATOM 467 CA VAL A 31 1.188 0.036 2.517 1.00 0.00 C ATOM 468 C VAL A 31 1.578 1.463 2.892 1.00 0.00 C ATOM 469 O VAL A 31 2.429 2.069 2.271 1.00 0.00 O ATOM 470 CB VAL A 31 2.343 -0.917 2.807 1.00 0.00 C ATOM 471 CG1 VAL A 31 1.882 -2.359 2.589 1.00 0.00 C ATOM 472 CG2 VAL A 31 3.509 -0.598 1.869 1.00 0.00 C ATOM 0 H VAL A 31 1.772 -0.250 0.482 1.00 0.00 H new ATOM 0 HA VAL A 31 0.298 -0.220 3.091 1.00 0.00 H new ATOM 0 HB VAL A 31 2.667 -0.797 3.841 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.707 -3.040 2.796 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.052 -2.581 3.259 1.00 0.00 H new ATOM 0 HG13 VAL A 31 1.558 -2.485 1.556 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.337 -1.277 2.073 1.00 0.00 H new ATOM 0 HG22 VAL A 31 3.187 -0.719 0.835 1.00 0.00 H new ATOM 0 HG23 VAL A 31 3.835 0.430 2.030 1.00 0.00 H new ATOM 482 N TRP A 32 0.964 1.998 3.908 1.00 0.00 N ATOM 483 CA TRP A 32 1.291 3.384 4.347 1.00 0.00 C ATOM 484 C TRP A 32 2.806 3.619 4.253 1.00 0.00 C ATOM 485 O TRP A 32 3.600 2.764 4.586 1.00 0.00 O ATOM 486 CB TRP A 32 0.789 3.427 5.797 1.00 0.00 C ATOM 487 CG TRP A 32 1.719 4.217 6.668 1.00 0.00 C ATOM 488 CD1 TRP A 32 2.628 3.678 7.511 1.00 0.00 C ATOM 489 CD2 TRP A 32 1.847 5.662 6.795 1.00 0.00 C ATOM 490 NE1 TRP A 32 3.304 4.700 8.150 1.00 0.00 N ATOM 491 CE2 TRP A 32 2.859 5.942 7.743 1.00 0.00 C ATOM 492 CE3 TRP A 32 1.189 6.748 6.189 1.00 0.00 C ATOM 493 CZ2 TRP A 32 3.207 7.252 8.077 1.00 0.00 C ATOM 494 CZ3 TRP A 32 1.536 8.067 6.521 1.00 0.00 C ATOM 495 CH2 TRP A 32 2.544 8.318 7.464 1.00 0.00 C ATOM 0 H TRP A 32 0.243 1.531 4.459 1.00 0.00 H new ATOM 0 HA TRP A 32 0.834 4.162 3.735 1.00 0.00 H new ATOM 0 HB2 TRP A 32 -0.206 3.870 5.827 1.00 0.00 H new ATOM 0 HB3 TRP A 32 0.698 2.412 6.184 1.00 0.00 H new ATOM 0 HD1 TRP A 32 2.798 2.622 7.661 1.00 0.00 H new ATOM 0 HE1 TRP A 32 4.042 4.554 8.839 1.00 0.00 H new ATOM 0 HE3 TRP A 32 0.411 6.565 5.463 1.00 0.00 H new ATOM 0 HZ2 TRP A 32 3.983 7.440 8.804 1.00 0.00 H new ATOM 0 HZ3 TRP A 32 1.025 8.892 6.048 1.00 0.00 H new ATOM 0 HH2 TRP A 32 2.807 9.335 7.716 1.00 0.00 H new ATOM 506 N ASP A 33 3.206 4.775 3.799 1.00 0.00 N ATOM 507 CA ASP A 33 4.664 5.064 3.679 1.00 0.00 C ATOM 508 C ASP A 33 5.325 5.045 5.060 1.00 0.00 C ATOM 509 O ASP A 33 4.661 4.977 6.077 1.00 0.00 O ATOM 510 CB ASP A 33 4.742 6.463 3.069 1.00 0.00 C ATOM 511 CG ASP A 33 6.189 6.772 2.680 1.00 0.00 C ATOM 512 OD1 ASP A 33 6.641 7.865 2.979 1.00 0.00 O ATOM 513 OD2 ASP A 33 6.821 5.910 2.091 1.00 0.00 O ATOM 0 H ASP A 33 2.588 5.531 3.506 1.00 0.00 H new ATOM 0 HA ASP A 33 5.181 4.323 3.070 1.00 0.00 H new ATOM 0 HB2 ASP A 33 4.098 6.525 2.192 1.00 0.00 H new ATOM 0 HB3 ASP A 33 4.381 7.203 3.783 1.00 0.00 H new ATOM 519 N GLY A 34 6.627 5.101 5.102 1.00 0.00 N ATOM 520 CA GLY A 34 7.334 5.086 6.415 1.00 0.00 C ATOM 521 C GLY A 34 8.405 6.173 6.424 1.00 0.00 C ATOM 522 O GLY A 34 9.557 5.920 6.719 1.00 0.00 O ATOM 0 H GLY A 34 7.233 5.157 4.284 1.00 0.00 H new ATOM 0 HA2 GLY A 34 6.624 5.252 7.225 1.00 0.00 H new ATOM 0 HA3 GLY A 34 7.789 4.110 6.585 1.00 0.00 H new ATOM 526 N SER A 35 8.036 7.381 6.105 1.00 0.00 N ATOM 527 CA SER A 35 9.038 8.481 6.098 1.00 0.00 C ATOM 528 C SER A 35 9.212 9.048 7.509 1.00 0.00 C ATOM 529 O SER A 35 8.810 10.157 7.798 1.00 0.00 O ATOM 530 CB SER A 35 8.461 9.541 5.159 1.00 0.00 C ATOM 531 OG SER A 35 7.052 9.611 5.340 1.00 0.00 O ATOM 0 H SER A 35 7.087 7.654 5.850 1.00 0.00 H new ATOM 0 HA SER A 35 10.020 8.141 5.770 1.00 0.00 H new ATOM 0 HB2 SER A 35 8.914 10.511 5.364 1.00 0.00 H new ATOM 0 HB3 SER A 35 8.695 9.292 4.124 1.00 0.00 H new ATOM 0 HG SER A 35 6.606 9.084 4.644 1.00 0.00 H new ATOM 537 N VAL A 36 9.809 8.293 8.391 1.00 0.00 N ATOM 538 CA VAL A 36 10.008 8.787 9.785 1.00 0.00 C ATOM 539 C VAL A 36 11.474 9.173 10.005 1.00 0.00 C ATOM 540 O VAL A 36 12.110 8.554 10.840 1.00 0.00 O ATOM 541 CB VAL A 36 9.622 7.609 10.679 1.00 0.00 C ATOM 542 CG1 VAL A 36 9.804 8.000 12.147 1.00 0.00 C ATOM 543 CG2 VAL A 36 8.158 7.240 10.431 1.00 0.00 C ATOM 544 OXT VAL A 36 11.933 10.083 9.335 1.00 0.00 O ATOM 0 H VAL A 36 10.168 7.356 8.207 1.00 0.00 H new ATOM 0 HA VAL A 36 9.412 9.674 10.000 1.00 0.00 H new ATOM 0 HB VAL A 36 10.259 6.755 10.448 1.00 0.00 H new ATOM 0 HG11 VAL A 36 9.529 7.160 12.784 1.00 0.00 H new ATOM 0 HG12 VAL A 36 10.846 8.265 12.326 1.00 0.00 H new ATOM 0 HG13 VAL A 36 9.167 8.854 12.378 1.00 0.00 H new ATOM 0 HG21 VAL A 36 7.882 6.400 11.068 1.00 0.00 H new ATOM 0 HG22 VAL A 36 7.523 8.095 10.662 1.00 0.00 H new ATOM 0 HG23 VAL A 36 8.025 6.962 9.386 1.00 0.00 H new TER 554 VAL A 36