USER MOD reduce.3.24.130724 H: found=0, std=0, add=315, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 313 hydrogens (5 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 8 CYS SG : rot 175:sc= -0.155 USER MOD Set 1.2: A 11 CYS SG : rot 150:sc= -4.22! USER MOD Set 1.3: A 24 HIS : no HE2:sc= -6.47! C(o=-13!,f=-13!) USER MOD Set 1.4: A 28 HIS : no HE2:sc= -2.3 K(o=-13,f=-23!) USER MOD Single : A 5 SER OG : rot 54:sc= 0.579 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0371 USER MOD Single : A 12 LYS NZ :NH3+ -167:sc=-2.07e-05 (180deg=-0.0661) USER MOD Single : A 17 SER OG : rot 38:sc= 0.0826 USER MOD Single : A 19 GLN : amide:sc= -0.107 K(o=-0.11,f=-0.68) USER MOD Single : A 25 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 ASN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 12.144 -1.254 0.107 1.00 0.00 C HETATM 2 O ACE A 0 12.589 -1.207 -1.048 1.00 0.00 O HETATM 3 CH3 ACE A 0 13.062 -1.491 1.288 1.00 0.00 C HETATM 0 H1 ACE A 0 13.001 -0.645 1.972 1.00 0.00 H new HETATM 0 H2 ACE A 0 12.759 -2.400 1.808 1.00 0.00 H new HETATM 0 H3 ACE A 0 14.088 -1.599 0.936 1.00 0.00 H new ATOM 7 N TRP A 1 10.853 -1.098 0.310 1.00 0.00 N ATOM 8 CA TRP A 1 10.107 -2.152 -0.413 1.00 0.00 C ATOM 9 C TRP A 1 10.933 -3.445 -0.662 1.00 0.00 C ATOM 10 O TRP A 1 11.528 -3.618 -1.729 1.00 0.00 O ATOM 11 CB TRP A 1 9.543 -1.565 -1.717 1.00 0.00 C ATOM 12 CG TRP A 1 8.473 -0.492 -1.480 1.00 0.00 C ATOM 13 CD1 TRP A 1 8.683 0.767 -1.094 1.00 0.00 C ATOM 14 CD2 TRP A 1 7.101 -0.659 -1.606 1.00 0.00 C ATOM 15 NE1 TRP A 1 7.513 1.393 -0.956 1.00 0.00 N ATOM 16 CE2 TRP A 1 6.529 0.559 -1.275 1.00 0.00 C ATOM 17 CE3 TRP A 1 6.306 -1.700 -2.068 1.00 0.00 C ATOM 18 CZ2 TRP A 1 5.160 0.745 -1.401 1.00 0.00 C ATOM 19 CZ3 TRP A 1 4.933 -1.512 -2.200 1.00 0.00 C ATOM 20 CH2 TRP A 1 4.360 -0.293 -1.865 1.00 0.00 C ATOM 0 H TRP A 1 10.352 -0.399 0.858 1.00 0.00 H new ATOM 0 HA TRP A 1 9.285 -2.474 0.226 1.00 0.00 H new ATOM 0 HB2 TRP A 1 10.359 -1.134 -2.297 1.00 0.00 H new ATOM 0 HB3 TRP A 1 9.116 -2.369 -2.316 1.00 0.00 H new ATOM 0 HD1 TRP A 1 9.652 1.212 -0.920 1.00 0.00 H new ATOM 0 HE1 TRP A 1 7.393 2.360 -0.653 1.00 0.00 H new ATOM 0 HE3 TRP A 1 6.751 -2.650 -2.324 1.00 0.00 H new ATOM 0 HZ2 TRP A 1 4.717 1.694 -1.139 1.00 0.00 H new ATOM 0 HZ3 TRP A 1 4.312 -2.317 -2.564 1.00 0.00 H new ATOM 0 HH2 TRP A 1 3.294 -0.151 -1.965 1.00 0.00 H new ATOM 31 N PRO A 2 11.052 -4.309 0.359 1.00 0.00 N ATOM 32 CA PRO A 2 11.859 -5.544 0.268 1.00 0.00 C ATOM 33 C PRO A 2 11.206 -6.624 -0.620 1.00 0.00 C ATOM 34 O PRO A 2 9.994 -6.810 -0.544 1.00 0.00 O ATOM 35 CB PRO A 2 12.025 -5.999 1.720 1.00 0.00 C ATOM 36 CG PRO A 2 10.762 -5.490 2.411 1.00 0.00 C ATOM 37 CD PRO A 2 10.471 -4.163 1.710 1.00 0.00 C ATOM 0 HA PRO A 2 12.819 -5.364 -0.217 1.00 0.00 H new ATOM 0 HB2 PRO A 2 12.110 -7.083 1.792 1.00 0.00 H new ATOM 0 HB3 PRO A 2 12.924 -5.578 2.170 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.935 -6.191 2.299 1.00 0.00 H new ATOM 0 HG3 PRO A 2 10.920 -5.351 3.481 1.00 0.00 H new ATOM 0 HD2 PRO A 2 9.399 -3.970 1.660 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.921 -3.327 2.245 1.00 0.00 H new ATOM 45 N PRO A 3 12.002 -7.442 -1.326 1.00 0.00 N ATOM 46 CA PRO A 3 11.483 -8.557 -2.148 1.00 0.00 C ATOM 47 C PRO A 3 10.703 -9.641 -1.371 1.00 0.00 C ATOM 48 O PRO A 3 9.975 -10.421 -1.978 1.00 0.00 O ATOM 49 CB PRO A 3 12.708 -9.126 -2.865 1.00 0.00 C ATOM 50 CG PRO A 3 13.867 -8.780 -1.929 1.00 0.00 C ATOM 51 CD PRO A 3 13.477 -7.405 -1.381 1.00 0.00 C ATOM 0 HA PRO A 3 10.726 -8.183 -2.838 1.00 0.00 H new ATOM 0 HB2 PRO A 3 12.621 -10.202 -3.014 1.00 0.00 H new ATOM 0 HB3 PRO A 3 12.840 -8.677 -3.850 1.00 0.00 H new ATOM 0 HG2 PRO A 3 13.974 -9.516 -1.132 1.00 0.00 H new ATOM 0 HG3 PRO A 3 14.818 -8.746 -2.461 1.00 0.00 H new ATOM 0 HD2 PRO A 3 13.908 -7.232 -0.395 1.00 0.00 H new ATOM 0 HD3 PRO A 3 13.831 -6.603 -2.029 1.00 0.00 H new ATOM 59 N ARG A 4 10.860 -9.667 -0.048 1.00 0.00 N ATOM 60 CA ARG A 4 10.232 -10.672 0.834 1.00 0.00 C ATOM 61 C ARG A 4 9.249 -10.079 1.882 1.00 0.00 C ATOM 62 O ARG A 4 9.033 -10.660 2.946 1.00 0.00 O ATOM 63 CB ARG A 4 11.402 -11.414 1.494 1.00 0.00 C ATOM 64 CG ARG A 4 11.176 -12.912 1.745 1.00 0.00 C ATOM 65 CD ARG A 4 11.019 -13.706 0.443 1.00 0.00 C ATOM 66 NE ARG A 4 11.492 -15.088 0.654 1.00 0.00 N ATOM 67 CZ ARG A 4 12.297 -15.778 -0.158 1.00 0.00 C ATOM 68 NH1 ARG A 4 12.523 -15.404 -1.411 1.00 0.00 N ATOM 69 NH2 ARG A 4 12.739 -16.972 0.207 1.00 0.00 N ATOM 0 H ARG A 4 11.431 -8.988 0.455 1.00 0.00 H new ATOM 0 HA ARG A 4 9.594 -11.336 0.251 1.00 0.00 H new ATOM 0 HB2 ARG A 4 12.285 -11.298 0.865 1.00 0.00 H new ATOM 0 HB3 ARG A 4 11.624 -10.933 2.447 1.00 0.00 H new ATOM 0 HG2 ARG A 4 12.016 -13.313 2.313 1.00 0.00 H new ATOM 0 HG3 ARG A 4 10.284 -13.044 2.358 1.00 0.00 H new ATOM 0 HD2 ARG A 4 9.975 -13.711 0.130 1.00 0.00 H new ATOM 0 HD3 ARG A 4 11.589 -13.232 -0.356 1.00 0.00 H new ATOM 0 HE ARG A 4 11.174 -15.561 1.500 1.00 0.00 H new ATOM 0 HH11 ARG A 4 12.076 -14.566 -1.782 1.00 0.00 H new ATOM 0 HH12 ARG A 4 13.144 -15.955 -2.004 1.00 0.00 H new ATOM 0 HH21 ARG A 4 12.464 -17.364 1.108 1.00 0.00 H new ATOM 0 HH22 ARG A 4 13.354 -17.500 -0.413 1.00 0.00 H new ATOM 83 N SER A 5 8.658 -8.923 1.564 1.00 0.00 N ATOM 84 CA SER A 5 7.652 -8.208 2.398 1.00 0.00 C ATOM 85 C SER A 5 7.137 -6.915 1.751 1.00 0.00 C ATOM 86 O SER A 5 7.833 -6.284 0.965 1.00 0.00 O ATOM 87 CB SER A 5 8.147 -7.820 3.799 1.00 0.00 C ATOM 88 OG SER A 5 7.853 -8.874 4.717 1.00 0.00 O ATOM 0 H SER A 5 8.864 -8.433 0.694 1.00 0.00 H new ATOM 0 HA SER A 5 6.856 -8.948 2.481 1.00 0.00 H new ATOM 0 HB2 SER A 5 9.220 -7.631 3.778 1.00 0.00 H new ATOM 0 HB3 SER A 5 7.667 -6.897 4.123 1.00 0.00 H new ATOM 0 HG SER A 5 8.215 -9.718 4.373 1.00 0.00 H new ATOM 94 N TYR A 6 5.920 -6.539 2.127 1.00 0.00 N ATOM 95 CA TYR A 6 5.333 -5.248 1.712 1.00 0.00 C ATOM 96 C TYR A 6 5.160 -4.266 2.878 1.00 0.00 C ATOM 97 O TYR A 6 5.002 -4.652 4.036 1.00 0.00 O ATOM 98 CB TYR A 6 3.989 -5.458 1.021 1.00 0.00 C ATOM 99 CG TYR A 6 4.139 -6.043 -0.380 1.00 0.00 C ATOM 100 CD1 TYR A 6 4.435 -5.181 -1.428 1.00 0.00 C ATOM 101 CD2 TYR A 6 3.810 -7.370 -0.637 1.00 0.00 C ATOM 102 CE1 TYR A 6 4.368 -5.626 -2.738 1.00 0.00 C ATOM 103 CE2 TYR A 6 3.742 -7.818 -1.951 1.00 0.00 C ATOM 104 CZ TYR A 6 4.010 -6.944 -2.998 1.00 0.00 C ATOM 105 OH TYR A 6 3.833 -7.355 -4.278 1.00 0.00 O ATOM 0 H TYR A 6 5.311 -7.103 2.720 1.00 0.00 H new ATOM 0 HA TYR A 6 6.043 -4.806 1.012 1.00 0.00 H new ATOM 0 HB2 TYR A 6 3.373 -6.124 1.626 1.00 0.00 H new ATOM 0 HB3 TYR A 6 3.463 -4.505 0.959 1.00 0.00 H new ATOM 0 HD1 TYR A 6 4.719 -4.160 -1.221 1.00 0.00 H new ATOM 0 HD2 TYR A 6 3.609 -8.048 0.179 1.00 0.00 H new ATOM 0 HE1 TYR A 6 4.592 -4.953 -3.552 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.481 -8.845 -2.158 1.00 0.00 H new ATOM 0 HH TYR A 6 3.586 -8.303 -4.286 1.00 0.00 H new ATOM 115 N THR A 7 5.280 -2.995 2.515 1.00 0.00 N ATOM 116 CA THR A 7 5.166 -1.853 3.450 1.00 0.00 C ATOM 117 C THR A 7 4.311 -0.744 2.818 1.00 0.00 C ATOM 118 O THR A 7 4.388 -0.510 1.613 1.00 0.00 O ATOM 119 CB THR A 7 6.574 -1.359 3.831 1.00 0.00 C ATOM 120 OG1 THR A 7 7.277 -2.450 4.430 1.00 0.00 O ATOM 121 CG2 THR A 7 6.582 -0.180 4.810 1.00 0.00 C ATOM 0 H THR A 7 5.462 -2.711 1.552 1.00 0.00 H new ATOM 0 HA THR A 7 4.665 -2.165 4.366 1.00 0.00 H new ATOM 0 HB THR A 7 7.046 -1.003 2.915 1.00 0.00 H new ATOM 0 HG1 THR A 7 8.179 -2.160 4.680 1.00 0.00 H new ATOM 0 HG21 THR A 7 7.611 0.106 5.026 1.00 0.00 H new ATOM 0 HG22 THR A 7 6.056 0.665 4.366 1.00 0.00 H new ATOM 0 HG23 THR A 7 6.084 -0.472 5.735 1.00 0.00 H new ATOM 129 N CYS A 8 3.478 -0.098 3.639 1.00 0.00 N ATOM 130 CA CYS A 8 2.653 1.007 3.183 1.00 0.00 C ATOM 131 C CYS A 8 3.516 2.270 3.155 1.00 0.00 C ATOM 132 O CYS A 8 4.237 2.557 4.110 1.00 0.00 O ATOM 133 CB CYS A 8 1.412 1.186 4.059 1.00 0.00 C ATOM 134 SG CYS A 8 0.478 2.667 3.530 1.00 0.00 S ATOM 0 H CYS A 8 3.362 -0.328 4.626 1.00 0.00 H new ATOM 0 HA CYS A 8 2.282 0.797 2.180 1.00 0.00 H new ATOM 0 HB2 CYS A 8 0.778 0.302 3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 8 1.706 1.286 5.104 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.627 2.749 4.211 1.00 0.00 H new ATOM 139 N SER A 9 3.549 2.903 1.985 1.00 0.00 N ATOM 140 CA SER A 9 4.176 4.233 1.774 1.00 0.00 C ATOM 141 C SER A 9 3.380 5.442 2.312 1.00 0.00 C ATOM 142 O SER A 9 3.500 6.562 1.816 1.00 0.00 O ATOM 143 CB SER A 9 4.485 4.432 0.285 1.00 0.00 C ATOM 144 OG SER A 9 5.736 3.827 -0.049 1.00 0.00 O ATOM 0 H SER A 9 3.139 2.513 1.136 1.00 0.00 H new ATOM 0 HA SER A 9 5.089 4.212 2.370 1.00 0.00 H new ATOM 0 HB2 SER A 9 3.690 3.996 -0.320 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.515 5.496 0.052 1.00 0.00 H new ATOM 0 HG SER A 9 5.920 3.960 -1.002 1.00 0.00 H new ATOM 150 N PHE A 10 2.581 5.194 3.346 1.00 0.00 N ATOM 151 CA PHE A 10 1.745 6.224 4.001 1.00 0.00 C ATOM 152 C PHE A 10 1.860 6.215 5.537 1.00 0.00 C ATOM 153 O PHE A 10 2.138 7.247 6.140 1.00 0.00 O ATOM 154 CB PHE A 10 0.288 6.039 3.561 1.00 0.00 C ATOM 155 CG PHE A 10 -0.364 7.337 3.081 1.00 0.00 C ATOM 156 CD1 PHE A 10 0.020 7.889 1.865 1.00 0.00 C ATOM 157 CD2 PHE A 10 -1.480 7.830 3.746 1.00 0.00 C ATOM 158 CE1 PHE A 10 -0.721 8.922 1.305 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.224 8.860 3.184 1.00 0.00 C ATOM 160 CZ PHE A 10 -1.846 9.405 1.961 1.00 0.00 C ATOM 0 H PHE A 10 2.487 4.269 3.764 1.00 0.00 H new ATOM 0 HA PHE A 10 2.113 7.200 3.684 1.00 0.00 H new ATOM 0 HB2 PHE A 10 0.248 5.301 2.760 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -0.288 5.636 4.394 1.00 0.00 H new ATOM 0 HD1 PHE A 10 0.895 7.515 1.355 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -1.769 7.413 4.699 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -0.422 9.350 0.359 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -3.096 9.238 3.697 1.00 0.00 H new ATOM 0 HZ PHE A 10 -2.427 10.203 1.522 1.00 0.00 H new ATOM 170 N CYS A 11 1.701 5.032 6.134 1.00 0.00 N ATOM 171 CA CYS A 11 1.757 4.867 7.577 1.00 0.00 C ATOM 172 C CYS A 11 2.951 3.972 7.914 1.00 0.00 C ATOM 173 O CYS A 11 3.189 3.661 9.079 1.00 0.00 O ATOM 174 CB CYS A 11 0.447 4.304 8.132 1.00 0.00 C ATOM 175 SG CYS A 11 0.293 2.533 7.697 1.00 0.00 S ATOM 0 H CYS A 11 1.530 4.165 5.625 1.00 0.00 H new ATOM 0 HA CYS A 11 1.889 5.839 8.052 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.420 4.425 9.215 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -0.398 4.861 7.728 1.00 0.00 H new ATOM 0 HG CYS A 11 -0.391 1.918 8.616 1.00 0.00 H new ATOM 180 N LYS A 12 3.783 3.599 6.933 1.00 0.00 N ATOM 181 CA LYS A 12 4.924 2.661 7.079 1.00 0.00 C ATOM 182 C LYS A 12 4.649 1.286 7.734 1.00 0.00 C ATOM 183 O LYS A 12 5.534 0.652 8.308 1.00 0.00 O ATOM 184 CB LYS A 12 6.123 3.385 7.710 1.00 0.00 C ATOM 185 CG LYS A 12 7.326 3.440 6.761 1.00 0.00 C ATOM 186 CD LYS A 12 7.110 4.362 5.552 1.00 0.00 C ATOM 187 CE LYS A 12 7.308 3.640 4.215 1.00 0.00 C ATOM 188 NZ LYS A 12 8.667 3.105 4.045 1.00 0.00 N ATOM 0 H LYS A 12 3.684 3.949 5.980 1.00 0.00 H new ATOM 0 HA LYS A 12 5.155 2.362 6.056 1.00 0.00 H new ATOM 0 HB2 LYS A 12 5.831 4.399 7.984 1.00 0.00 H new ATOM 0 HB3 LYS A 12 6.410 2.876 8.630 1.00 0.00 H new ATOM 0 HG2 LYS A 12 8.201 3.780 7.315 1.00 0.00 H new ATOM 0 HG3 LYS A 12 7.545 2.433 6.406 1.00 0.00 H new ATOM 0 HD2 LYS A 12 6.102 4.776 5.591 1.00 0.00 H new ATOM 0 HD3 LYS A 12 7.802 5.202 5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 12 6.590 2.823 4.140 1.00 0.00 H new ATOM 0 HE3 LYS A 12 7.091 4.331 3.400 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 8.809 2.827 3.053 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 9.362 3.834 4.303 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 8.792 2.274 4.658 1.00 0.00 H new ATOM 202 N ARG A 13 3.448 0.765 7.489 1.00 0.00 N ATOM 203 CA ARG A 13 2.997 -0.555 7.982 1.00 0.00 C ATOM 204 C ARG A 13 3.636 -1.737 7.229 1.00 0.00 C ATOM 205 O ARG A 13 3.832 -1.658 6.022 1.00 0.00 O ATOM 206 CB ARG A 13 1.476 -0.623 7.887 1.00 0.00 C ATOM 207 CG ARG A 13 0.855 -0.770 9.279 1.00 0.00 C ATOM 208 CD ARG A 13 0.604 -2.239 9.620 1.00 0.00 C ATOM 209 NE ARG A 13 -0.699 -2.651 9.068 1.00 0.00 N ATOM 210 CZ ARG A 13 -1.656 -3.305 9.731 1.00 0.00 C ATOM 211 NH1 ARG A 13 -1.418 -3.895 10.896 1.00 0.00 N ATOM 212 NH2 ARG A 13 -2.819 -3.561 9.147 1.00 0.00 N ATOM 0 H ARG A 13 2.742 1.249 6.934 1.00 0.00 H new ATOM 0 HA ARG A 13 3.322 -0.649 9.018 1.00 0.00 H new ATOM 0 HB2 ARG A 13 1.096 0.278 7.407 1.00 0.00 H new ATOM 0 HB3 ARG A 13 1.183 -1.466 7.261 1.00 0.00 H new ATOM 0 HG2 ARG A 13 1.517 -0.329 10.024 1.00 0.00 H new ATOM 0 HG3 ARG A 13 -0.084 -0.219 9.321 1.00 0.00 H new ATOM 0 HD2 ARG A 13 1.399 -2.861 9.209 1.00 0.00 H new ATOM 0 HD3 ARG A 13 0.615 -2.381 10.701 1.00 0.00 H new ATOM 0 HE ARG A 13 -0.886 -2.416 8.093 1.00 0.00 H new ATOM 0 HH11 ARG A 13 -0.485 -3.856 11.306 1.00 0.00 H new ATOM 0 HH12 ARG A 13 -2.168 -4.388 11.381 1.00 0.00 H new ATOM 0 HH21 ARG A 13 -2.985 -3.258 8.187 1.00 0.00 H new ATOM 0 HH22 ARG A 13 -3.547 -4.061 9.658 1.00 0.00 H new ATOM 226 N GLU A 14 3.741 -2.864 7.924 1.00 0.00 N ATOM 227 CA GLU A 14 4.459 -4.063 7.430 1.00 0.00 C ATOM 228 C GLU A 14 3.550 -5.299 7.288 1.00 0.00 C ATOM 229 O GLU A 14 2.781 -5.617 8.191 1.00 0.00 O ATOM 230 CB GLU A 14 5.672 -4.359 8.328 1.00 0.00 C ATOM 231 CG GLU A 14 5.343 -4.529 9.820 1.00 0.00 C ATOM 232 CD GLU A 14 5.637 -5.949 10.312 1.00 0.00 C ATOM 233 OE1 GLU A 14 4.741 -6.810 10.159 1.00 0.00 O ATOM 234 OE2 GLU A 14 6.750 -6.142 10.848 1.00 0.00 O ATOM 0 H GLU A 14 3.333 -2.986 8.851 1.00 0.00 H new ATOM 0 HA GLU A 14 4.808 -3.836 6.423 1.00 0.00 H new ATOM 0 HB2 GLU A 14 6.157 -5.268 7.971 1.00 0.00 H new ATOM 0 HB3 GLU A 14 6.393 -3.549 8.219 1.00 0.00 H new ATOM 0 HG2 GLU A 14 5.924 -3.815 10.403 1.00 0.00 H new ATOM 0 HG3 GLU A 14 4.291 -4.297 9.988 1.00 0.00 H new ATOM 241 N PHE A 15 3.690 -5.952 6.136 1.00 0.00 N ATOM 242 CA PHE A 15 2.915 -7.155 5.737 1.00 0.00 C ATOM 243 C PHE A 15 3.426 -7.836 4.455 1.00 0.00 C ATOM 244 O PHE A 15 3.291 -7.315 3.355 1.00 0.00 O ATOM 245 CB PHE A 15 1.408 -6.858 5.583 1.00 0.00 C ATOM 246 CG PHE A 15 1.038 -5.446 5.097 1.00 0.00 C ATOM 247 CD1 PHE A 15 1.706 -4.842 4.033 1.00 0.00 C ATOM 248 CD2 PHE A 15 0.330 -4.646 5.983 1.00 0.00 C ATOM 249 CE1 PHE A 15 1.762 -3.461 3.923 1.00 0.00 C ATOM 250 CE2 PHE A 15 0.356 -3.266 5.855 1.00 0.00 C ATOM 251 CZ PHE A 15 1.099 -2.670 4.845 1.00 0.00 C ATOM 0 H PHE A 15 4.361 -5.661 5.425 1.00 0.00 H new ATOM 0 HA PHE A 15 3.067 -7.850 6.562 1.00 0.00 H new ATOM 0 HB2 PHE A 15 0.986 -7.581 4.885 1.00 0.00 H new ATOM 0 HB3 PHE A 15 0.926 -7.026 6.546 1.00 0.00 H new ATOM 0 HD1 PHE A 15 2.185 -5.457 3.286 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.244 -5.101 6.776 1.00 0.00 H new ATOM 0 HE1 PHE A 15 2.321 -3.004 3.120 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.204 -2.652 6.544 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.159 -1.594 4.779 1.00 0.00 H new ATOM 261 N ARG A 16 4.104 -8.973 4.599 1.00 0.00 N ATOM 262 CA ARG A 16 4.422 -9.818 3.417 1.00 0.00 C ATOM 263 C ARG A 16 3.174 -10.324 2.658 1.00 0.00 C ATOM 264 O ARG A 16 3.180 -10.450 1.436 1.00 0.00 O ATOM 265 CB ARG A 16 5.346 -10.991 3.779 1.00 0.00 C ATOM 266 CG ARG A 16 4.712 -12.054 4.681 1.00 0.00 C ATOM 267 CD ARG A 16 5.635 -13.265 4.831 1.00 0.00 C ATOM 268 NE ARG A 16 4.897 -14.344 5.506 1.00 0.00 N ATOM 269 CZ ARG A 16 4.908 -15.642 5.193 1.00 0.00 C ATOM 270 NH1 ARG A 16 5.650 -16.136 4.210 1.00 0.00 N ATOM 271 NH2 ARG A 16 4.176 -16.492 5.895 1.00 0.00 N ATOM 0 H ARG A 16 4.442 -9.336 5.490 1.00 0.00 H new ATOM 0 HA ARG A 16 4.954 -9.156 2.734 1.00 0.00 H new ATOM 0 HB2 ARG A 16 5.681 -11.469 2.858 1.00 0.00 H new ATOM 0 HB3 ARG A 16 6.233 -10.597 4.274 1.00 0.00 H new ATOM 0 HG2 ARG A 16 4.504 -11.627 5.662 1.00 0.00 H new ATOM 0 HG3 ARG A 16 3.757 -12.370 4.262 1.00 0.00 H new ATOM 0 HD2 ARG A 16 5.981 -13.599 3.853 1.00 0.00 H new ATOM 0 HD3 ARG A 16 6.520 -12.996 5.407 1.00 0.00 H new ATOM 0 HE ARG A 16 4.315 -14.071 6.298 1.00 0.00 H new ATOM 0 HH11 ARG A 16 6.244 -15.517 3.658 1.00 0.00 H new ATOM 0 HH12 ARG A 16 5.627 -17.135 4.006 1.00 0.00 H new ATOM 0 HH21 ARG A 16 3.607 -16.155 6.671 1.00 0.00 H new ATOM 0 HH22 ARG A 16 4.181 -17.485 5.660 1.00 0.00 H new ATOM 285 N SER A 17 2.081 -10.500 3.403 1.00 0.00 N ATOM 286 CA SER A 17 0.821 -11.094 2.917 1.00 0.00 C ATOM 287 C SER A 17 -0.121 -10.087 2.242 1.00 0.00 C ATOM 288 O SER A 17 -0.635 -9.152 2.856 1.00 0.00 O ATOM 289 CB SER A 17 0.110 -11.813 4.073 1.00 0.00 C ATOM 290 OG SER A 17 -0.057 -10.933 5.190 1.00 0.00 O ATOM 0 H SER A 17 2.040 -10.229 4.385 1.00 0.00 H new ATOM 0 HA SER A 17 1.090 -11.809 2.139 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.863 -12.174 3.740 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.688 -12.686 4.375 1.00 0.00 H new ATOM 0 HG SER A 17 -0.269 -10.032 4.868 1.00 0.00 H new ATOM 296 N ALA A 18 -0.461 -10.425 0.999 1.00 0.00 N ATOM 297 CA ALA A 18 -1.432 -9.675 0.169 1.00 0.00 C ATOM 298 C ALA A 18 -2.782 -9.393 0.859 1.00 0.00 C ATOM 299 O ALA A 18 -3.276 -8.266 0.791 1.00 0.00 O ATOM 300 CB ALA A 18 -1.667 -10.430 -1.142 1.00 0.00 C ATOM 0 H ALA A 18 -0.070 -11.238 0.523 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.985 -8.698 -0.012 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.381 -9.881 -1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.724 -10.526 -1.681 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.063 -11.422 -0.925 1.00 0.00 H new ATOM 306 N GLN A 19 -3.234 -10.352 1.673 1.00 0.00 N ATOM 307 CA GLN A 19 -4.442 -10.240 2.522 1.00 0.00 C ATOM 308 C GLN A 19 -4.458 -8.969 3.391 1.00 0.00 C ATOM 309 O GLN A 19 -5.354 -8.137 3.250 1.00 0.00 O ATOM 310 CB GLN A 19 -4.553 -11.465 3.437 1.00 0.00 C ATOM 311 CG GLN A 19 -5.016 -12.734 2.709 1.00 0.00 C ATOM 312 CD GLN A 19 -6.359 -13.246 3.246 1.00 0.00 C ATOM 313 OE1 GLN A 19 -6.698 -13.144 4.417 1.00 0.00 O ATOM 314 NE2 GLN A 19 -7.138 -13.872 2.393 1.00 0.00 N ATOM 0 H GLN A 19 -2.764 -11.252 1.768 1.00 0.00 H new ATOM 0 HA GLN A 19 -5.291 -10.183 1.841 1.00 0.00 H new ATOM 0 HB2 GLN A 19 -3.583 -11.653 3.898 1.00 0.00 H new ATOM 0 HB3 GLN A 19 -5.251 -11.244 4.244 1.00 0.00 H new ATOM 0 HG2 GLN A 19 -5.107 -12.528 1.643 1.00 0.00 H new ATOM 0 HG3 GLN A 19 -4.261 -13.512 2.820 1.00 0.00 H new ATOM 0 HE21 GLN A 19 -6.858 -13.959 1.416 1.00 0.00 H new ATOM 0 HE22 GLN A 19 -8.022 -14.271 2.708 1.00 0.00 H new ATOM 323 N ALA A 20 -3.314 -8.703 4.026 1.00 0.00 N ATOM 324 CA ALA A 20 -3.129 -7.547 4.920 1.00 0.00 C ATOM 325 C ALA A 20 -2.586 -6.284 4.220 1.00 0.00 C ATOM 326 O ALA A 20 -2.545 -5.223 4.832 1.00 0.00 O ATOM 327 CB ALA A 20 -2.213 -7.962 6.075 1.00 0.00 C ATOM 0 H ALA A 20 -2.481 -9.285 3.937 1.00 0.00 H new ATOM 0 HA ALA A 20 -4.116 -7.263 5.287 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -2.067 -7.115 6.746 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -2.670 -8.785 6.624 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -1.249 -8.281 5.678 1.00 0.00 H new ATOM 333 N LEU A 21 -2.318 -6.384 2.918 1.00 0.00 N ATOM 334 CA LEU A 21 -1.825 -5.264 2.090 1.00 0.00 C ATOM 335 C LEU A 21 -3.003 -4.561 1.384 1.00 0.00 C ATOM 336 O LEU A 21 -3.274 -3.391 1.655 1.00 0.00 O ATOM 337 CB LEU A 21 -0.849 -5.803 1.035 1.00 0.00 C ATOM 338 CG LEU A 21 0.265 -4.875 0.517 1.00 0.00 C ATOM 339 CD1 LEU A 21 0.705 -5.395 -0.849 1.00 0.00 C ATOM 340 CD2 LEU A 21 -0.066 -3.379 0.434 1.00 0.00 C ATOM 0 H LEU A 21 -2.436 -7.252 2.395 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.317 -4.545 2.733 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -0.373 -6.692 1.448 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -1.436 -6.126 0.176 1.00 0.00 H new ATOM 0 HG LEU A 21 1.058 -4.913 1.263 1.00 0.00 H new ATOM 0 HD11 LEU A 21 1.496 -4.757 -1.244 1.00 0.00 H new ATOM 0 HD12 LEU A 21 1.078 -6.414 -0.747 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.144 -5.386 -1.533 1.00 0.00 H new ATOM 0 HD21 LEU A 21 0.800 -2.835 0.055 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -0.911 -3.230 -0.238 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.322 -3.007 1.426 1.00 0.00 H new ATOM 352 N GLY A 22 -3.758 -5.329 0.580 1.00 0.00 N ATOM 353 CA GLY A 22 -4.918 -4.819 -0.191 1.00 0.00 C ATOM 354 C GLY A 22 -5.962 -4.148 0.715 1.00 0.00 C ATOM 355 O GLY A 22 -6.223 -2.950 0.598 1.00 0.00 O ATOM 0 H GLY A 22 -3.585 -6.325 0.442 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -4.571 -4.103 -0.936 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.384 -5.643 -0.732 1.00 0.00 H new ATOM 359 N GLY A 23 -6.348 -4.905 1.752 1.00 0.00 N ATOM 360 CA GLY A 23 -7.240 -4.413 2.824 1.00 0.00 C ATOM 361 C GLY A 23 -6.697 -3.178 3.567 1.00 0.00 C ATOM 362 O GLY A 23 -7.471 -2.303 3.950 1.00 0.00 O ATOM 0 H GLY A 23 -6.054 -5.874 1.876 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -8.210 -4.168 2.392 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -7.404 -5.215 3.544 1.00 0.00 H new ATOM 366 N HIS A 24 -5.369 -3.057 3.654 1.00 0.00 N ATOM 367 CA HIS A 24 -4.751 -1.998 4.437 1.00 0.00 C ATOM 368 C HIS A 24 -4.892 -0.666 3.697 1.00 0.00 C ATOM 369 O HIS A 24 -5.042 0.382 4.324 1.00 0.00 O ATOM 370 CB HIS A 24 -3.298 -2.344 4.764 1.00 0.00 C ATOM 371 CG HIS A 24 -2.487 -1.173 5.266 1.00 0.00 C ATOM 372 ND1 HIS A 24 -2.783 -0.506 6.442 1.00 0.00 N ATOM 373 CD2 HIS A 24 -1.387 -0.560 4.741 1.00 0.00 C ATOM 374 CE1 HIS A 24 -1.895 0.465 6.606 1.00 0.00 C ATOM 375 NE2 HIS A 24 -1.034 0.430 5.552 1.00 0.00 N ATOM 0 H HIS A 24 -4.708 -3.681 3.191 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.264 -1.899 5.394 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -3.283 -3.132 5.516 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -2.821 -2.747 3.871 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -3.553 -0.724 7.075 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -0.889 -0.833 3.823 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -1.861 1.161 7.431 1.00 0.00 H new ATOM 383 N MET A 25 -4.691 -0.710 2.382 1.00 0.00 N ATOM 384 CA MET A 25 -4.876 0.467 1.518 1.00 0.00 C ATOM 385 C MET A 25 -6.326 0.983 1.513 1.00 0.00 C ATOM 386 O MET A 25 -6.542 2.195 1.484 1.00 0.00 O ATOM 387 CB MET A 25 -4.370 0.175 0.104 1.00 0.00 C ATOM 388 CG MET A 25 -3.631 1.403 -0.433 1.00 0.00 C ATOM 389 SD MET A 25 -2.146 1.818 0.558 1.00 0.00 S ATOM 390 CE MET A 25 -2.017 3.562 0.222 1.00 0.00 C ATOM 0 H MET A 25 -4.398 -1.550 1.884 1.00 0.00 H new ATOM 0 HA MET A 25 -4.277 1.275 1.938 1.00 0.00 H new ATOM 0 HB2 MET A 25 -3.705 -0.688 0.115 1.00 0.00 H new ATOM 0 HB3 MET A 25 -5.206 -0.075 -0.549 1.00 0.00 H new ATOM 0 HG2 MET A 25 -3.335 1.222 -1.466 1.00 0.00 H new ATOM 0 HG3 MET A 25 -4.309 2.256 -0.440 1.00 0.00 H new ATOM 0 HE1 MET A 25 -1.158 3.972 0.753 1.00 0.00 H new ATOM 0 HE2 MET A 25 -1.889 3.718 -0.849 1.00 0.00 H new ATOM 0 HE3 MET A 25 -2.924 4.065 0.556 1.00 0.00 H new ATOM 400 N ASN A 26 -7.278 0.067 1.698 1.00 0.00 N ATOM 401 CA ASN A 26 -8.706 0.394 1.893 1.00 0.00 C ATOM 402 C ASN A 26 -8.946 1.306 3.118 1.00 0.00 C ATOM 403 O ASN A 26 -9.673 2.286 3.002 1.00 0.00 O ATOM 404 CB ASN A 26 -9.505 -0.911 2.006 1.00 0.00 C ATOM 405 CG ASN A 26 -11.022 -0.708 1.974 1.00 0.00 C ATOM 406 OD1 ASN A 26 -11.608 -0.261 1.000 1.00 0.00 O ATOM 407 ND2 ASN A 26 -11.701 -1.155 3.009 1.00 0.00 N ATOM 0 H ASN A 26 -7.086 -0.934 1.718 1.00 0.00 H new ATOM 0 HA ASN A 26 -9.048 0.962 1.028 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -9.219 -1.574 1.190 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -9.234 -1.413 2.935 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -12.721 -1.129 3.000 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -11.208 -1.527 3.820 1.00 0.00 H new ATOM 414 N VAL A 27 -8.221 1.064 4.217 1.00 0.00 N ATOM 415 CA VAL A 27 -8.284 1.933 5.419 1.00 0.00 C ATOM 416 C VAL A 27 -7.683 3.348 5.219 1.00 0.00 C ATOM 417 O VAL A 27 -7.814 4.209 6.087 1.00 0.00 O ATOM 418 CB VAL A 27 -7.770 1.187 6.673 1.00 0.00 C ATOM 419 CG1 VAL A 27 -6.259 1.265 6.928 1.00 0.00 C ATOM 420 CG2 VAL A 27 -8.556 1.620 7.912 1.00 0.00 C ATOM 0 H VAL A 27 -7.581 0.275 4.308 1.00 0.00 H new ATOM 0 HA VAL A 27 -9.338 2.147 5.596 1.00 0.00 H new ATOM 0 HB VAL A 27 -7.949 0.133 6.459 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -6.013 0.707 7.832 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -5.724 0.836 6.080 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -5.965 2.307 7.054 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -8.182 1.086 8.785 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -8.435 2.693 8.063 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -9.612 1.391 7.771 1.00 0.00 H new ATOM 430 N HIS A 28 -6.929 3.521 4.131 1.00 0.00 N ATOM 431 CA HIS A 28 -6.398 4.809 3.721 1.00 0.00 C ATOM 432 C HIS A 28 -7.354 5.464 2.722 1.00 0.00 C ATOM 433 O HIS A 28 -8.023 6.443 3.048 1.00 0.00 O ATOM 434 CB HIS A 28 -4.977 4.661 3.173 1.00 0.00 C ATOM 435 CG HIS A 28 -3.985 4.124 4.176 1.00 0.00 C ATOM 436 ND1 HIS A 28 -3.516 4.874 5.242 1.00 0.00 N ATOM 437 CD2 HIS A 28 -3.378 2.907 4.267 1.00 0.00 C ATOM 438 CE1 HIS A 28 -2.665 4.131 5.934 1.00 0.00 C ATOM 439 NE2 HIS A 28 -2.580 2.911 5.328 1.00 0.00 N ATOM 0 H HIS A 28 -6.671 2.757 3.507 1.00 0.00 H new ATOM 0 HA HIS A 28 -6.325 5.468 4.586 1.00 0.00 H new ATOM 0 HB2 HIS A 28 -4.999 3.998 2.308 1.00 0.00 H new ATOM 0 HB3 HIS A 28 -4.632 5.633 2.820 1.00 0.00 H new ATOM 0 HD1 HIS A 28 -3.781 5.835 5.458 1.00 0.00 H new ATOM 0 HD2 HIS A 28 -3.522 2.078 3.590 1.00 0.00 H new ATOM 0 HE1 HIS A 28 -2.132 4.437 6.822 1.00 0.00 H new ATOM 447 N ARG A 29 -7.515 4.839 1.551 1.00 0.00 N ATOM 448 CA ARG A 29 -8.336 5.322 0.416 1.00 0.00 C ATOM 449 C ARG A 29 -7.973 6.743 -0.068 1.00 0.00 C ATOM 450 O ARG A 29 -8.587 7.747 0.292 1.00 0.00 O ATOM 451 CB ARG A 29 -9.835 5.229 0.734 1.00 0.00 C ATOM 452 CG ARG A 29 -10.590 4.486 -0.370 1.00 0.00 C ATOM 453 CD ARG A 29 -12.084 4.834 -0.420 1.00 0.00 C ATOM 454 NE ARG A 29 -12.775 4.605 0.865 1.00 0.00 N ATOM 455 CZ ARG A 29 -13.553 3.566 1.175 1.00 0.00 C ATOM 456 NH1 ARG A 29 -13.428 2.398 0.562 1.00 0.00 N ATOM 457 NH2 ARG A 29 -14.214 3.571 2.322 1.00 0.00 N ATOM 0 H ARG A 29 -7.063 3.947 1.352 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.101 4.653 -0.412 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -9.977 4.715 1.685 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.248 6.231 0.849 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.136 4.721 -1.333 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -10.478 3.412 -0.218 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -12.198 5.880 -0.706 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -12.564 4.237 -1.195 1.00 0.00 H new ATOM 0 HE ARG A 29 -12.644 5.312 1.588 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -12.724 2.277 -0.166 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.036 1.620 0.818 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -14.126 4.363 2.958 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -14.812 2.782 2.570 1.00 0.00 H new ATOM 471 N ARG A 30 -6.981 6.788 -0.952 1.00 0.00 N ATOM 472 CA ARG A 30 -6.505 8.047 -1.559 1.00 0.00 C ATOM 473 C ARG A 30 -6.488 7.915 -3.095 1.00 0.00 C ATOM 474 O ARG A 30 -5.719 7.133 -3.649 1.00 0.00 O ATOM 475 CB ARG A 30 -5.118 8.390 -0.998 1.00 0.00 C ATOM 476 CG ARG A 30 -4.858 9.901 -0.910 1.00 0.00 C ATOM 477 CD ARG A 30 -4.675 10.581 -2.270 1.00 0.00 C ATOM 478 NE ARG A 30 -4.598 12.040 -2.079 1.00 0.00 N ATOM 479 CZ ARG A 30 -4.458 12.964 -3.035 1.00 0.00 C ATOM 480 NH1 ARG A 30 -4.333 12.653 -4.318 1.00 0.00 N ATOM 481 NH2 ARG A 30 -4.420 14.247 -2.704 1.00 0.00 N ATOM 0 H ARG A 30 -6.479 5.960 -1.273 1.00 0.00 H new ATOM 0 HA ARG A 30 -7.182 8.864 -1.308 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -5.016 7.952 -0.005 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -4.355 7.933 -1.628 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -5.691 10.373 -0.388 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.966 10.071 -0.307 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.767 10.217 -2.752 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -5.507 10.332 -2.929 1.00 0.00 H new ATOM 0 HE ARG A 30 -4.658 12.380 -1.119 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.341 11.675 -4.609 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -4.228 13.391 -5.014 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -4.497 14.524 -1.725 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -4.313 14.958 -3.428 1.00 0.00 H new ATOM 495 N ASP A 31 -7.484 8.536 -3.719 1.00 0.00 N ATOM 496 CA ASP A 31 -7.638 8.531 -5.189 1.00 0.00 C ATOM 497 C ASP A 31 -8.067 9.924 -5.685 1.00 0.00 C ATOM 498 O ASP A 31 -8.839 10.608 -5.018 1.00 0.00 O ATOM 499 CB ASP A 31 -8.683 7.470 -5.572 1.00 0.00 C ATOM 500 CG ASP A 31 -8.523 6.894 -6.988 1.00 0.00 C ATOM 501 OD1 ASP A 31 -8.051 7.631 -7.884 1.00 0.00 O ATOM 502 OD2 ASP A 31 -8.900 5.715 -7.155 1.00 0.00 O ATOM 0 H ASP A 31 -8.211 9.059 -3.231 1.00 0.00 H new ATOM 0 HA ASP A 31 -6.686 8.288 -5.661 1.00 0.00 H new ATOM 0 HB2 ASP A 31 -8.631 6.652 -4.854 1.00 0.00 H new ATOM 0 HB3 ASP A 31 -9.677 7.909 -5.483 1.00 0.00 H new ATOM 507 N ARG A 32 -7.602 10.265 -6.882 1.00 0.00 N ATOM 508 CA ARG A 32 -7.914 11.554 -7.539 1.00 0.00 C ATOM 509 C ARG A 32 -8.718 11.413 -8.851 1.00 0.00 C ATOM 510 O ARG A 32 -9.773 12.021 -8.995 1.00 0.00 O ATOM 511 CB ARG A 32 -6.634 12.393 -7.705 1.00 0.00 C ATOM 512 CG ARG A 32 -5.562 11.778 -8.615 1.00 0.00 C ATOM 513 CD ARG A 32 -4.290 12.625 -8.627 1.00 0.00 C ATOM 514 NE ARG A 32 -3.497 12.287 -9.821 1.00 0.00 N ATOM 515 CZ ARG A 32 -2.263 12.706 -10.102 1.00 0.00 C ATOM 516 NH1 ARG A 32 -1.453 13.199 -9.173 1.00 0.00 N ATOM 517 NH2 ARG A 32 -1.732 12.425 -11.284 1.00 0.00 N ATOM 0 H ARG A 32 -6.995 9.661 -7.436 1.00 0.00 H new ATOM 0 HA ARG A 32 -8.589 12.094 -6.875 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -6.908 13.370 -8.103 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -6.199 12.561 -6.720 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -5.327 10.770 -8.273 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -5.951 11.688 -9.629 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.544 13.685 -8.632 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -3.707 12.441 -7.724 1.00 0.00 H new ATOM 0 HE ARG A 32 -3.937 11.669 -10.503 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -1.768 13.267 -8.205 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -0.515 13.510 -9.427 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.267 11.892 -11.970 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -0.788 12.742 -11.508 1.00 0.00 H new ATOM 531 N ALA A 33 -8.232 10.559 -9.757 1.00 0.00 N ATOM 532 CA ALA A 33 -8.858 10.235 -11.060 1.00 0.00 C ATOM 533 C ALA A 33 -8.132 9.030 -11.676 1.00 0.00 C ATOM 534 O ALA A 33 -6.904 8.961 -11.625 1.00 0.00 O ATOM 535 CB ALA A 33 -8.737 11.422 -12.023 1.00 0.00 C ATOM 0 H ALA A 33 -7.360 10.051 -9.606 1.00 0.00 H new ATOM 0 HA ALA A 33 -9.912 10.010 -10.898 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -9.202 11.167 -12.975 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -9.239 12.290 -11.595 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -7.684 11.654 -12.184 1.00 0.00 H new ATOM 541 N ARG A 34 -8.916 8.018 -12.045 1.00 0.00 N ATOM 542 CA ARG A 34 -8.383 6.800 -12.694 1.00 0.00 C ATOM 543 C ARG A 34 -8.186 6.951 -14.217 1.00 0.00 C ATOM 544 O ARG A 34 -7.109 6.664 -14.729 1.00 0.00 O ATOM 545 CB ARG A 34 -9.262 5.588 -12.359 1.00 0.00 C ATOM 546 CG ARG A 34 -8.526 4.273 -12.648 1.00 0.00 C ATOM 547 CD ARG A 34 -9.305 3.030 -12.210 1.00 0.00 C ATOM 548 NE ARG A 34 -10.394 2.698 -13.149 1.00 0.00 N ATOM 549 CZ ARG A 34 -11.215 1.646 -13.062 1.00 0.00 C ATOM 550 NH1 ARG A 34 -11.081 0.720 -12.122 1.00 0.00 N ATOM 551 NH2 ARG A 34 -12.155 1.459 -13.974 1.00 0.00 N ATOM 0 H ARG A 34 -9.927 8.009 -11.909 1.00 0.00 H new ATOM 0 HA ARG A 34 -7.386 6.638 -12.285 1.00 0.00 H new ATOM 0 HB2 ARG A 34 -9.550 5.623 -11.308 1.00 0.00 H new ATOM 0 HB3 ARG A 34 -10.181 5.629 -12.943 1.00 0.00 H new ATOM 0 HG2 ARG A 34 -8.322 4.207 -13.717 1.00 0.00 H new ATOM 0 HG3 ARG A 34 -7.562 4.286 -12.140 1.00 0.00 H new ATOM 0 HD2 ARG A 34 -8.623 2.184 -12.133 1.00 0.00 H new ATOM 0 HD3 ARG A 34 -9.721 3.195 -11.216 1.00 0.00 H new ATOM 0 HE ARG A 34 -10.533 3.330 -13.938 1.00 0.00 H new ATOM 0 HH11 ARG A 34 -10.332 0.797 -11.434 1.00 0.00 H new ATOM 0 HH12 ARG A 34 -11.727 -0.069 -12.087 1.00 0.00 H new ATOM 0 HH21 ARG A 34 -12.255 2.118 -14.746 1.00 0.00 H new ATOM 0 HH22 ARG A 34 -12.780 0.656 -13.905 1.00 0.00 H new ATOM 565 N LEU A 35 -9.264 7.319 -14.916 1.00 0.00 N ATOM 566 CA LEU A 35 -9.311 7.508 -16.386 1.00 0.00 C ATOM 567 C LEU A 35 -8.708 6.356 -17.215 1.00 0.00 C ATOM 568 O LEU A 35 -7.643 6.452 -17.823 1.00 0.00 O ATOM 569 CB LEU A 35 -8.735 8.880 -16.795 1.00 0.00 C ATOM 570 CG LEU A 35 -9.715 10.067 -16.786 1.00 0.00 C ATOM 571 CD1 LEU A 35 -10.875 9.855 -17.765 1.00 0.00 C ATOM 572 CD2 LEU A 35 -10.227 10.412 -15.383 1.00 0.00 C ATOM 0 H LEU A 35 -10.162 7.502 -14.468 1.00 0.00 H new ATOM 0 HA LEU A 35 -10.371 7.489 -16.637 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -7.908 9.116 -16.126 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -8.318 8.790 -17.798 1.00 0.00 H new ATOM 0 HG LEU A 35 -9.143 10.930 -17.127 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.544 10.715 -17.728 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -10.482 9.744 -18.776 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -11.425 8.956 -17.488 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -10.913 11.257 -15.444 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.747 9.551 -14.964 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -9.385 10.674 -14.743 1.00 0.00 H new ATOM 584 N ARG A 36 -9.539 5.331 -17.378 1.00 0.00 N ATOM 585 CA ARG A 36 -9.172 4.105 -18.106 1.00 0.00 C ATOM 586 C ARG A 36 -10.075 3.926 -19.332 1.00 0.00 C ATOM 587 O ARG A 36 -11.294 3.829 -19.206 1.00 0.00 O ATOM 588 CB ARG A 36 -9.220 2.909 -17.146 1.00 0.00 C ATOM 589 CG ARG A 36 -8.785 1.602 -17.820 1.00 0.00 C ATOM 590 CD ARG A 36 -8.309 0.554 -16.811 1.00 0.00 C ATOM 591 NE ARG A 36 -7.000 0.966 -16.271 1.00 0.00 N ATOM 592 CZ ARG A 36 -6.170 0.230 -15.530 1.00 0.00 C ATOM 593 NH1 ARG A 36 -6.440 -1.020 -15.180 1.00 0.00 N ATOM 594 NH2 ARG A 36 -5.018 0.752 -15.134 1.00 0.00 N ATOM 0 H ARG A 36 -10.490 5.320 -17.011 1.00 0.00 H new ATOM 0 HA ARG A 36 -8.152 4.180 -18.482 1.00 0.00 H new ATOM 0 HB2 ARG A 36 -8.574 3.107 -16.291 1.00 0.00 H new ATOM 0 HB3 ARG A 36 -10.233 2.796 -16.760 1.00 0.00 H new ATOM 0 HG2 ARG A 36 -9.619 1.197 -18.394 1.00 0.00 H new ATOM 0 HG3 ARG A 36 -7.983 1.811 -18.528 1.00 0.00 H new ATOM 0 HD2 ARG A 36 -9.034 0.452 -16.004 1.00 0.00 H new ATOM 0 HD3 ARG A 36 -8.228 -0.421 -17.291 1.00 0.00 H new ATOM 0 HE ARG A 36 -6.697 1.916 -16.487 1.00 0.00 H new ATOM 0 HH11 ARG A 36 -7.312 -1.456 -15.479 1.00 0.00 H new ATOM 0 HH12 ARG A 36 -5.775 -1.545 -14.612 1.00 0.00 H new ATOM 0 HH21 ARG A 36 -4.774 1.707 -15.396 1.00 0.00 H new ATOM 0 HH22 ARG A 36 -4.375 0.199 -14.567 1.00 0.00 H new ATOM 608 N LEU A 37 -9.460 4.186 -20.485 1.00 0.00 N ATOM 609 CA LEU A 37 -10.059 4.053 -21.836 1.00 0.00 C ATOM 610 C LEU A 37 -11.332 4.908 -22.048 1.00 0.00 C ATOM 611 O LEU A 37 -12.459 4.387 -21.872 1.00 0.00 O ATOM 612 CB LEU A 37 -10.282 2.565 -22.162 1.00 0.00 C ATOM 613 CG LEU A 37 -10.638 2.300 -23.633 1.00 0.00 C ATOM 614 CD1 LEU A 37 -9.401 2.392 -24.531 1.00 0.00 C ATOM 615 CD2 LEU A 37 -11.326 0.942 -23.771 1.00 0.00 C ATOM 0 H LEU A 37 -8.493 4.508 -20.518 1.00 0.00 H new ATOM 0 HA LEU A 37 -9.344 4.465 -22.549 1.00 0.00 H new ATOM 0 HB2 LEU A 37 -9.379 2.008 -21.910 1.00 0.00 H new ATOM 0 HB3 LEU A 37 -11.081 2.180 -21.529 1.00 0.00 H new ATOM 0 HG LEU A 37 -11.332 3.073 -23.964 1.00 0.00 H new ATOM 0 HD11 LEU A 37 -9.687 2.199 -25.565 1.00 0.00 H new ATOM 0 HD12 LEU A 37 -8.969 3.390 -24.454 1.00 0.00 H new ATOM 0 HD13 LEU A 37 -8.666 1.652 -24.214 1.00 0.00 H new ATOM 0 HD21 LEU A 37 -11.574 0.764 -24.817 1.00 0.00 H new ATOM 0 HD22 LEU A 37 -10.656 0.157 -23.418 1.00 0.00 H new ATOM 0 HD23 LEU A 37 -12.239 0.934 -23.176 1.00 0.00 H new HETATM 627 N NH2 A 38 -11.233 6.170 -22.409 1.00 0.00 N TER 630 NH2 A 38 HETATM 631 ZN ZN A 64 0.000 0.000 0.000 1.00 0.35 ZN