USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 235 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 4 LYS NZ :NH3+ 153:sc= -0.229 (180deg=-1.09) USER MOD Single : A 10 SER OG : rot -13:sc= -0.0192 USER MOD Single : A 13 LYS NZ :NH3+ 154:sc= -0.0292 (180deg=-0.271) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 22 TYR OH : rot 180:sc= -0.754 USER MOD Single : A 25 MET CE :methyl 158:sc= -0.0805 (180deg=-0.703) USER MOD Single : A 30 HIS : no HD1:sc= -2.98! C(o=-3!,f=-3.5!) USER MOD Single : A 32 LYS NZ :NH3+ 163:sc= 0 (180deg=-0.208) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.812 2.397 4.882 1.00 0.00 N ATOM 13 CA CYS A 2 -7.795 2.228 3.851 1.00 0.00 C ATOM 14 C CYS A 2 -6.512 1.661 4.447 1.00 0.00 C ATOM 15 O CYS A 2 -6.356 1.604 5.667 1.00 0.00 O ATOM 16 CB CYS A 2 -7.494 3.568 3.184 1.00 0.00 C ATOM 17 SG CYS A 2 -6.741 4.690 4.392 1.00 0.00 S ATOM 0 HA CYS A 2 -8.179 1.529 3.108 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.821 3.422 2.339 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.412 4.004 2.790 1.00 0.00 H new ATOM 22 N ALA A 3 -5.595 1.242 3.579 1.00 0.00 N ATOM 23 CA ALA A 3 -4.331 0.682 4.037 1.00 0.00 C ATOM 24 C ALA A 3 -3.270 1.774 4.160 1.00 0.00 C ATOM 25 O ALA A 3 -3.083 2.578 3.247 1.00 0.00 O ATOM 26 CB ALA A 3 -3.851 -0.391 3.059 1.00 0.00 C ATOM 0 H ALA A 3 -5.703 1.280 2.565 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.489 0.235 5.019 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.905 -0.805 3.408 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.594 -1.186 2.997 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.711 0.052 2.073 1.00 0.00 H new ATOM 32 N LYS A 4 -2.581 1.797 5.297 1.00 0.00 N ATOM 33 CA LYS A 4 -1.541 2.795 5.534 1.00 0.00 C ATOM 34 C LYS A 4 -0.162 2.226 5.211 1.00 0.00 C ATOM 35 O LYS A 4 -0.013 1.027 4.992 1.00 0.00 O ATOM 36 CB LYS A 4 -1.573 3.250 6.987 1.00 0.00 C ATOM 37 CG LYS A 4 -2.936 3.883 7.292 1.00 0.00 C ATOM 38 CD LYS A 4 -3.018 4.269 8.770 1.00 0.00 C ATOM 39 CE LYS A 4 -2.364 5.637 8.994 1.00 0.00 C ATOM 40 NZ LYS A 4 -3.143 6.674 8.261 1.00 0.00 N ATOM 0 H LYS A 4 -2.722 1.141 6.065 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.733 3.647 4.881 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.397 2.402 7.649 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.776 3.970 7.172 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -3.083 4.765 6.669 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.734 3.182 7.046 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -4.060 4.299 9.089 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.520 3.515 9.379 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -2.335 5.870 10.058 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -1.332 5.623 8.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -3.027 7.593 8.733 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -2.797 6.741 7.283 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.150 6.412 8.255 1.00 0.00 H new ATOM 54 N GLU A 5 0.845 3.092 5.180 1.00 0.00 N ATOM 55 CA GLU A 5 2.202 2.651 4.878 1.00 0.00 C ATOM 56 C GLU A 5 2.560 1.407 5.683 1.00 0.00 C ATOM 57 O GLU A 5 2.413 1.377 6.905 1.00 0.00 O ATOM 58 CB GLU A 5 3.190 3.771 5.203 1.00 0.00 C ATOM 59 CG GLU A 5 4.603 3.338 4.805 1.00 0.00 C ATOM 60 CD GLU A 5 5.582 4.484 5.032 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.144 5.532 5.482 1.00 0.00 O ATOM 62 OE2 GLU A 5 6.754 4.301 4.751 1.00 0.00 O ATOM 0 H GLU A 5 0.750 4.092 5.358 1.00 0.00 H new ATOM 0 HA GLU A 5 2.257 2.406 3.817 1.00 0.00 H new ATOM 0 HB2 GLU A 5 2.913 4.680 4.670 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.156 4.003 6.267 1.00 0.00 H new ATOM 0 HG2 GLU A 5 4.905 2.470 5.391 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.619 3.037 3.757 1.00 0.00 H new ATOM 69 N GLY A 6 3.035 0.378 4.984 1.00 0.00 N ATOM 70 CA GLY A 6 3.415 -0.873 5.631 1.00 0.00 C ATOM 71 C GLY A 6 2.196 -1.760 5.870 1.00 0.00 C ATOM 72 O GLY A 6 2.302 -2.825 6.478 1.00 0.00 O ATOM 0 H GLY A 6 3.165 0.387 3.972 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.138 -1.402 5.010 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.906 -0.660 6.581 1.00 0.00 H new ATOM 76 N GLU A 7 1.039 -1.310 5.397 1.00 0.00 N ATOM 77 CA GLU A 7 -0.195 -2.070 5.579 1.00 0.00 C ATOM 78 C GLU A 7 -0.491 -2.905 4.341 1.00 0.00 C ATOM 79 O GLU A 7 -0.212 -2.483 3.218 1.00 0.00 O ATOM 80 CB GLU A 7 -1.367 -1.126 5.851 1.00 0.00 C ATOM 81 CG GLU A 7 -2.563 -1.930 6.366 1.00 0.00 C ATOM 82 CD GLU A 7 -2.277 -2.454 7.767 1.00 0.00 C ATOM 83 OE1 GLU A 7 -1.328 -1.985 8.373 1.00 0.00 O ATOM 84 OE2 GLU A 7 -3.014 -3.316 8.218 1.00 0.00 O ATOM 0 H GLU A 7 0.928 -0.432 4.890 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.064 -2.733 6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.078 -0.373 6.585 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.639 -0.594 4.939 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -3.454 -1.303 6.379 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.769 -2.762 5.693 1.00 0.00 H new ATOM 91 N VAL A 8 -1.045 -4.094 4.551 1.00 0.00 N ATOM 92 CA VAL A 8 -1.357 -4.983 3.437 1.00 0.00 C ATOM 93 C VAL A 8 -2.275 -4.289 2.433 1.00 0.00 C ATOM 94 O VAL A 8 -3.264 -3.669 2.823 1.00 0.00 O ATOM 95 CB VAL A 8 -2.030 -6.256 3.954 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.455 -7.129 2.771 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.042 -7.031 4.828 1.00 0.00 C ATOM 0 H VAL A 8 -1.285 -4.462 5.471 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.425 -5.244 2.936 1.00 0.00 H new ATOM 0 HB VAL A 8 -2.909 -5.990 4.541 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.934 -8.035 3.141 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.157 -6.577 2.145 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.577 -7.397 2.183 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.518 -7.939 5.198 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.165 -7.296 4.238 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.738 -6.411 5.671 1.00 0.00 H new ATOM 107 N CYS A 9 -1.942 -4.397 1.141 1.00 0.00 N ATOM 108 CA CYS A 9 -2.753 -3.765 0.104 1.00 0.00 C ATOM 109 C CYS A 9 -3.101 -4.775 -0.981 1.00 0.00 C ATOM 110 O CYS A 9 -3.147 -5.979 -0.727 1.00 0.00 O ATOM 111 CB CYS A 9 -1.993 -2.583 -0.509 1.00 0.00 C ATOM 112 SG CYS A 9 -0.514 -3.186 -1.367 1.00 0.00 S ATOM 0 H CYS A 9 -1.129 -4.908 0.797 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.676 -3.400 0.555 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.637 -2.047 -1.206 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.710 -1.876 0.271 1.00 0.00 H new ATOM 117 N SER A 10 -3.355 -4.277 -2.185 1.00 0.00 N ATOM 118 CA SER A 10 -3.701 -5.146 -3.303 1.00 0.00 C ATOM 119 C SER A 10 -5.021 -5.857 -3.040 1.00 0.00 C ATOM 120 O SER A 10 -6.030 -5.216 -2.743 1.00 0.00 O ATOM 121 CB SER A 10 -2.592 -6.176 -3.530 1.00 0.00 C ATOM 122 OG SER A 10 -1.334 -5.530 -3.432 1.00 0.00 O ATOM 0 H SER A 10 -3.328 -3.283 -2.412 1.00 0.00 H new ATOM 0 HA SER A 10 -3.808 -4.532 -4.197 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.663 -6.975 -2.792 1.00 0.00 H new ATOM 0 HB3 SER A 10 -2.702 -6.638 -4.511 1.00 0.00 H new ATOM 0 HG SER A 10 -1.463 -4.559 -3.448 1.00 0.00 H new ATOM 128 N TRP A 11 -5.009 -7.182 -3.152 1.00 0.00 N ATOM 129 CA TRP A 11 -6.215 -7.966 -2.931 1.00 0.00 C ATOM 130 C TRP A 11 -6.772 -7.699 -1.538 1.00 0.00 C ATOM 131 O TRP A 11 -7.983 -7.722 -1.331 1.00 0.00 O ATOM 132 CB TRP A 11 -5.895 -9.458 -3.064 1.00 0.00 C ATOM 133 CG TRP A 11 -5.088 -9.906 -1.886 1.00 0.00 C ATOM 134 CD1 TRP A 11 -3.738 -9.863 -1.799 1.00 0.00 C ATOM 135 CD2 TRP A 11 -5.559 -10.473 -0.630 1.00 0.00 C ATOM 136 NE1 TRP A 11 -3.354 -10.361 -0.566 1.00 0.00 N ATOM 137 CE2 TRP A 11 -4.441 -10.750 0.189 1.00 0.00 C ATOM 138 CE3 TRP A 11 -6.838 -10.768 -0.129 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.587 -11.300 1.464 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.989 -11.323 1.154 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.864 -11.589 1.949 1.00 0.00 C ATOM 0 H TRP A 11 -4.183 -7.730 -3.393 1.00 0.00 H new ATOM 0 HA TRP A 11 -6.957 -7.679 -3.676 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -6.818 -10.034 -3.125 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -5.343 -9.641 -3.986 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.070 -9.500 -2.566 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -2.386 -10.432 -0.254 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -7.710 -10.567 -0.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.717 -11.501 2.072 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.977 -11.546 1.530 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -5.985 -12.016 2.933 1.00 0.00 H new ATOM 152 N GLY A 12 -5.881 -7.444 -0.586 1.00 0.00 N ATOM 153 CA GLY A 12 -6.306 -7.174 0.781 1.00 0.00 C ATOM 154 C GLY A 12 -7.163 -5.921 0.847 1.00 0.00 C ATOM 155 O GLY A 12 -8.157 -5.880 1.567 1.00 0.00 O ATOM 0 H GLY A 12 -4.872 -7.419 -0.733 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -6.869 -8.025 1.165 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -5.432 -7.055 1.421 1.00 0.00 H new ATOM 159 N LYS A 13 -6.767 -4.896 0.096 1.00 0.00 N ATOM 160 CA LYS A 13 -7.504 -3.632 0.078 1.00 0.00 C ATOM 161 C LYS A 13 -6.779 -2.600 -0.786 1.00 0.00 C ATOM 162 O LYS A 13 -5.809 -2.924 -1.469 1.00 0.00 O ATOM 163 CB LYS A 13 -7.654 -3.087 1.503 1.00 0.00 C ATOM 164 CG LYS A 13 -9.136 -3.033 1.876 1.00 0.00 C ATOM 165 CD LYS A 13 -9.288 -2.435 3.275 1.00 0.00 C ATOM 166 CE LYS A 13 -9.767 -0.988 3.160 1.00 0.00 C ATOM 167 NZ LYS A 13 -11.194 -0.973 2.728 1.00 0.00 N ATOM 0 H LYS A 13 -5.944 -4.914 -0.506 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.491 -3.819 -0.345 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -7.114 -3.722 2.205 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.215 -2.092 1.571 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -9.683 -2.431 1.150 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -9.566 -4.034 1.848 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -10.000 -3.020 3.857 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -8.336 -2.473 3.804 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.660 -0.480 4.119 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -9.152 -0.445 2.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -11.647 -0.097 3.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -11.243 -1.018 1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -11.688 -1.793 3.134 1.00 0.00 H new ATOM 181 N LYS A 14 -7.255 -1.357 -0.745 1.00 0.00 N ATOM 182 CA LYS A 14 -6.644 -0.283 -1.527 1.00 0.00 C ATOM 183 C LYS A 14 -5.841 0.635 -0.618 1.00 0.00 C ATOM 184 O LYS A 14 -6.304 1.033 0.450 1.00 0.00 O ATOM 185 CB LYS A 14 -7.731 0.522 -2.247 1.00 0.00 C ATOM 186 CG LYS A 14 -8.444 -0.373 -3.263 1.00 0.00 C ATOM 187 CD LYS A 14 -9.517 0.440 -3.991 1.00 0.00 C ATOM 188 CE LYS A 14 -10.239 -0.454 -5.002 1.00 0.00 C ATOM 189 NZ LYS A 14 -11.290 0.335 -5.703 1.00 0.00 N ATOM 0 H LYS A 14 -8.056 -1.069 -0.183 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.975 -0.723 -2.266 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.448 0.912 -1.524 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.288 1.381 -2.751 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -7.726 -0.772 -3.979 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.898 -1.225 -2.758 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -10.231 0.845 -3.273 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -9.061 1.289 -4.501 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.527 -0.853 -5.724 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -10.688 -1.307 -4.493 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -11.780 -0.273 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -11.975 0.695 -5.008 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -10.849 1.135 -6.201 1.00 0.00 H new ATOM 203 N CYS A 15 -4.627 0.959 -1.048 1.00 0.00 N ATOM 204 CA CYS A 15 -3.759 1.822 -0.262 1.00 0.00 C ATOM 205 C CYS A 15 -4.317 3.243 -0.240 1.00 0.00 C ATOM 206 O CYS A 15 -4.635 3.810 -1.285 1.00 0.00 O ATOM 207 CB CYS A 15 -2.356 1.827 -0.868 1.00 0.00 C ATOM 208 SG CYS A 15 -1.159 2.373 0.375 1.00 0.00 S ATOM 0 H CYS A 15 -4.226 0.639 -1.929 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.710 1.445 0.759 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.098 0.829 -1.222 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.325 2.490 -1.733 1.00 0.00 H new ATOM 213 N CYS A 16 -4.440 3.805 0.956 1.00 0.00 N ATOM 214 CA CYS A 16 -4.971 5.155 1.105 1.00 0.00 C ATOM 215 C CYS A 16 -4.419 6.076 0.024 1.00 0.00 C ATOM 216 O CYS A 16 -5.128 6.945 -0.487 1.00 0.00 O ATOM 217 CB CYS A 16 -4.616 5.701 2.490 1.00 0.00 C ATOM 218 SG CYS A 16 -6.125 6.279 3.303 1.00 0.00 S ATOM 0 H CYS A 16 -4.181 3.351 1.832 1.00 0.00 H new ATOM 0 HA CYS A 16 -6.055 5.115 0.999 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.140 4.925 3.089 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.901 6.518 2.400 1.00 0.00 H new ATOM 223 N ASP A 17 -3.157 5.877 -0.320 1.00 0.00 N ATOM 224 CA ASP A 17 -2.518 6.689 -1.347 1.00 0.00 C ATOM 225 C ASP A 17 -1.740 5.813 -2.323 1.00 0.00 C ATOM 226 O ASP A 17 -0.551 5.573 -2.146 1.00 0.00 O ATOM 227 CB ASP A 17 -1.572 7.702 -0.698 1.00 0.00 C ATOM 228 CG ASP A 17 -2.362 8.863 -0.096 1.00 0.00 C ATOM 229 OD1 ASP A 17 -3.552 8.949 -0.356 1.00 0.00 O ATOM 230 OD2 ASP A 17 -1.762 9.654 0.613 1.00 0.00 O ATOM 0 H ASP A 17 -2.556 5.164 0.093 1.00 0.00 H new ATOM 0 HA ASP A 17 -3.295 7.219 -1.898 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.984 7.213 0.079 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.869 8.079 -1.440 1.00 0.00 H new ATOM 235 N LEU A 18 -2.423 5.344 -3.358 1.00 0.00 N ATOM 236 CA LEU A 18 -1.789 4.498 -4.363 1.00 0.00 C ATOM 237 C LEU A 18 -0.818 5.301 -5.220 1.00 0.00 C ATOM 238 O LEU A 18 0.074 4.741 -5.855 1.00 0.00 O ATOM 239 CB LEU A 18 -2.860 3.863 -5.252 1.00 0.00 C ATOM 240 CG LEU A 18 -3.607 2.782 -4.465 1.00 0.00 C ATOM 241 CD1 LEU A 18 -4.955 2.505 -5.134 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.789 1.477 -4.451 1.00 0.00 C ATOM 0 H LEU A 18 -3.411 5.533 -3.525 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.228 3.717 -3.850 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.559 4.625 -5.597 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.400 3.428 -6.139 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.756 3.132 -3.444 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.488 1.736 -4.575 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.548 3.419 -5.149 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -4.791 2.162 -6.156 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.329 0.715 -3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.636 1.133 -5.474 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.823 1.658 -3.980 1.00 0.00 H new ATOM 254 N ASP A 19 -1.010 6.612 -5.246 1.00 0.00 N ATOM 255 CA ASP A 19 -0.153 7.482 -6.038 1.00 0.00 C ATOM 256 C ASP A 19 1.198 7.683 -5.358 1.00 0.00 C ATOM 257 O ASP A 19 2.227 7.799 -6.023 1.00 0.00 O ATOM 258 CB ASP A 19 -0.828 8.840 -6.228 1.00 0.00 C ATOM 259 CG ASP A 19 -2.052 8.693 -7.124 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.160 7.669 -7.782 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.868 9.599 -7.133 1.00 0.00 O ATOM 0 H ASP A 19 -1.747 7.094 -4.731 1.00 0.00 H new ATOM 0 HA ASP A 19 0.009 7.009 -7.007 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.122 9.248 -5.261 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.125 9.546 -6.671 1.00 0.00 H new ATOM 266 N ASN A 20 1.189 7.727 -4.029 1.00 0.00 N ATOM 267 CA ASN A 20 2.424 7.918 -3.279 1.00 0.00 C ATOM 268 C ASN A 20 2.962 6.582 -2.770 1.00 0.00 C ATOM 269 O ASN A 20 4.109 6.496 -2.331 1.00 0.00 O ATOM 270 CB ASN A 20 2.173 8.857 -2.096 1.00 0.00 C ATOM 271 CG ASN A 20 1.700 10.208 -2.591 1.00 0.00 C ATOM 272 OD1 ASN A 20 2.242 10.745 -3.556 1.00 0.00 O ATOM 273 ND2 ASN A 20 0.703 10.787 -1.986 1.00 0.00 N ATOM 0 H ASN A 20 0.351 7.634 -3.456 1.00 0.00 H new ATOM 0 HA ASN A 20 3.166 8.360 -3.944 1.00 0.00 H new ATOM 0 HB2 ASN A 20 1.426 8.424 -1.431 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.088 8.974 -1.515 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.366 11.693 -2.311 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.259 10.335 -1.187 1.00 0.00 H new ATOM 280 N PHE A 21 2.128 5.547 -2.844 1.00 0.00 N ATOM 281 CA PHE A 21 2.524 4.214 -2.396 1.00 0.00 C ATOM 282 C PHE A 21 2.150 3.161 -3.435 1.00 0.00 C ATOM 283 O PHE A 21 1.249 3.372 -4.249 1.00 0.00 O ATOM 284 CB PHE A 21 1.856 3.888 -1.060 1.00 0.00 C ATOM 285 CG PHE A 21 2.334 4.865 -0.013 1.00 0.00 C ATOM 286 CD1 PHE A 21 1.787 6.147 0.039 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.307 4.483 0.915 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.210 7.052 1.019 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.733 5.387 1.894 1.00 0.00 C ATOM 290 CZ PHE A 21 3.185 6.673 1.948 1.00 0.00 C ATOM 0 H PHE A 21 1.177 5.605 -3.209 1.00 0.00 H new ATOM 0 HA PHE A 21 3.606 4.204 -2.267 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.772 3.944 -1.159 1.00 0.00 H new ATOM 0 HB3 PHE A 21 2.096 2.868 -0.759 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.036 6.442 -0.678 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.730 3.490 0.876 1.00 0.00 H new ATOM 0 HE1 PHE A 21 1.784 8.043 1.058 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.486 5.092 2.609 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.513 7.371 2.704 1.00 0.00 H new ATOM 300 N TYR A 22 2.851 2.033 -3.403 1.00 0.00 N ATOM 301 CA TYR A 22 2.594 0.954 -4.348 1.00 0.00 C ATOM 302 C TYR A 22 2.502 -0.379 -3.620 1.00 0.00 C ATOM 303 O TYR A 22 2.820 -0.471 -2.431 1.00 0.00 O ATOM 304 CB TYR A 22 3.713 0.886 -5.387 1.00 0.00 C ATOM 305 CG TYR A 22 5.007 0.582 -4.714 1.00 0.00 C ATOM 306 CD1 TYR A 22 5.346 -0.736 -4.400 1.00 0.00 C ATOM 307 CD2 TYR A 22 5.902 1.617 -4.451 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.567 -1.013 -3.830 1.00 0.00 C ATOM 309 CE2 TYR A 22 7.124 1.337 -3.864 1.00 0.00 C ATOM 310 CZ TYR A 22 7.464 0.021 -3.552 1.00 0.00 C ATOM 311 OH TYR A 22 8.688 -0.257 -2.988 1.00 0.00 O ATOM 0 H TYR A 22 3.599 1.843 -2.736 1.00 0.00 H new ATOM 0 HA TYR A 22 1.646 1.155 -4.848 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.488 0.118 -6.128 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.784 1.833 -5.921 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.651 -1.537 -4.604 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.643 2.634 -4.704 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.833 -2.033 -3.597 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.815 2.138 -3.647 1.00 0.00 H new ATOM 0 HH TYR A 22 9.187 0.577 -2.863 1.00 0.00 H new ATOM 321 N CYS A 23 2.071 -1.411 -4.341 1.00 0.00 N ATOM 322 CA CYS A 23 1.952 -2.736 -3.759 1.00 0.00 C ATOM 323 C CYS A 23 3.110 -3.641 -4.212 1.00 0.00 C ATOM 324 O CYS A 23 3.155 -4.064 -5.368 1.00 0.00 O ATOM 325 CB CYS A 23 0.628 -3.367 -4.161 1.00 0.00 C ATOM 326 SG CYS A 23 -0.709 -2.526 -3.270 1.00 0.00 S ATOM 0 H CYS A 23 1.801 -1.352 -5.323 1.00 0.00 H new ATOM 0 HA CYS A 23 1.992 -2.633 -2.675 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.479 -3.280 -5.237 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.629 -4.431 -3.925 1.00 0.00 H new ATOM 331 N PRO A 24 4.038 -3.951 -3.338 1.00 0.00 N ATOM 332 CA PRO A 24 5.203 -4.827 -3.673 1.00 0.00 C ATOM 333 C PRO A 24 4.771 -6.151 -4.284 1.00 0.00 C ATOM 334 O PRO A 24 3.725 -6.699 -3.937 1.00 0.00 O ATOM 335 CB PRO A 24 5.871 -5.062 -2.315 1.00 0.00 C ATOM 336 CG PRO A 24 5.481 -3.899 -1.491 1.00 0.00 C ATOM 337 CD PRO A 24 4.102 -3.498 -1.942 1.00 0.00 C ATOM 0 HA PRO A 24 5.858 -4.369 -4.414 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.533 -5.996 -1.865 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.954 -5.130 -2.414 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.483 -4.156 -0.432 1.00 0.00 H new ATOM 0 HG3 PRO A 24 6.186 -3.078 -1.621 1.00 0.00 H new ATOM 0 HD2 PRO A 24 3.330 -3.970 -1.334 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.954 -2.421 -1.865 1.00 0.00 H new ATOM 345 N MET A 25 5.583 -6.657 -5.199 1.00 0.00 N ATOM 346 CA MET A 25 5.278 -7.922 -5.867 1.00 0.00 C ATOM 347 C MET A 25 5.590 -9.105 -4.951 1.00 0.00 C ATOM 348 O MET A 25 6.559 -9.834 -5.168 1.00 0.00 O ATOM 349 CB MET A 25 6.094 -8.051 -7.154 1.00 0.00 C ATOM 350 CG MET A 25 5.574 -7.055 -8.194 1.00 0.00 C ATOM 351 SD MET A 25 6.656 -7.076 -9.649 1.00 0.00 S ATOM 352 CE MET A 25 6.202 -8.718 -10.266 1.00 0.00 C ATOM 0 H MET A 25 6.454 -6.218 -5.498 1.00 0.00 H new ATOM 0 HA MET A 25 4.215 -7.929 -6.108 1.00 0.00 H new ATOM 0 HB2 MET A 25 7.148 -7.861 -6.949 1.00 0.00 H new ATOM 0 HB3 MET A 25 6.023 -9.067 -7.541 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.555 -7.313 -8.482 1.00 0.00 H new ATOM 0 HG3 MET A 25 5.540 -6.052 -7.767 1.00 0.00 H new ATOM 0 HE1 MET A 25 6.436 -8.785 -11.329 1.00 0.00 H new ATOM 0 HE2 MET A 25 6.762 -9.479 -9.722 1.00 0.00 H new ATOM 0 HE3 MET A 25 5.134 -8.880 -10.119 1.00 0.00 H new ATOM 362 N GLU A 26 4.759 -9.290 -3.928 1.00 0.00 N ATOM 363 CA GLU A 26 4.948 -10.375 -2.984 1.00 0.00 C ATOM 364 C GLU A 26 3.605 -11.006 -2.627 1.00 0.00 C ATOM 365 O GLU A 26 2.551 -10.558 -3.081 1.00 0.00 O ATOM 366 CB GLU A 26 5.620 -9.849 -1.716 1.00 0.00 C ATOM 367 CG GLU A 26 7.038 -9.380 -2.046 1.00 0.00 C ATOM 368 CD GLU A 26 7.700 -8.796 -0.800 1.00 0.00 C ATOM 369 OE1 GLU A 26 7.007 -8.638 0.192 1.00 0.00 O ATOM 370 OE2 GLU A 26 8.884 -8.518 -0.857 1.00 0.00 O ATOM 0 H GLU A 26 3.950 -8.699 -3.736 1.00 0.00 H new ATOM 0 HA GLU A 26 5.584 -11.131 -3.444 1.00 0.00 H new ATOM 0 HB2 GLU A 26 5.041 -9.025 -1.300 1.00 0.00 H new ATOM 0 HB3 GLU A 26 5.652 -10.631 -0.957 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.628 -10.216 -2.423 1.00 0.00 H new ATOM 0 HG3 GLU A 26 7.007 -8.630 -2.836 1.00 0.00 H new ATOM 377 N PHE A 27 3.659 -12.048 -1.815 1.00 0.00 N ATOM 378 CA PHE A 27 2.450 -12.752 -1.390 1.00 0.00 C ATOM 379 C PHE A 27 1.502 -11.790 -0.679 1.00 0.00 C ATOM 380 O PHE A 27 0.300 -11.783 -0.944 1.00 0.00 O ATOM 381 CB PHE A 27 2.805 -13.911 -0.455 1.00 0.00 C ATOM 382 CG PHE A 27 1.536 -14.608 -0.021 1.00 0.00 C ATOM 383 CD1 PHE A 27 0.844 -15.427 -0.922 1.00 0.00 C ATOM 384 CD2 PHE A 27 1.054 -14.442 1.283 1.00 0.00 C ATOM 385 CE1 PHE A 27 -0.329 -16.076 -0.520 1.00 0.00 C ATOM 386 CE2 PHE A 27 -0.119 -15.092 1.685 1.00 0.00 C ATOM 387 CZ PHE A 27 -0.811 -15.908 0.783 1.00 0.00 C ATOM 0 H PHE A 27 4.525 -12.429 -1.434 1.00 0.00 H new ATOM 0 HA PHE A 27 1.957 -13.152 -2.276 1.00 0.00 H new ATOM 0 HB2 PHE A 27 3.465 -14.614 -0.963 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.345 -13.539 0.415 1.00 0.00 H new ATOM 0 HD1 PHE A 27 1.216 -15.558 -1.928 1.00 0.00 H new ATOM 0 HD2 PHE A 27 1.588 -13.812 1.979 1.00 0.00 H new ATOM 0 HE1 PHE A 27 -0.862 -16.707 -1.216 1.00 0.00 H new ATOM 0 HE2 PHE A 27 -0.490 -14.964 2.691 1.00 0.00 H new ATOM 0 HZ PHE A 27 -1.717 -16.408 1.092 1.00 0.00 H new ATOM 397 N ILE A 28 2.055 -10.980 0.221 1.00 0.00 N ATOM 398 CA ILE A 28 1.262 -10.006 0.965 1.00 0.00 C ATOM 399 C ILE A 28 1.866 -8.610 0.820 1.00 0.00 C ATOM 400 O ILE A 28 2.584 -8.140 1.703 1.00 0.00 O ATOM 401 CB ILE A 28 1.210 -10.394 2.438 1.00 0.00 C ATOM 402 CG1 ILE A 28 2.589 -10.895 2.884 1.00 0.00 C ATOM 403 CG2 ILE A 28 0.170 -11.499 2.633 1.00 0.00 C ATOM 404 CD1 ILE A 28 2.622 -11.033 4.410 1.00 0.00 C ATOM 0 H ILE A 28 3.048 -10.979 0.452 1.00 0.00 H new ATOM 0 HA ILE A 28 0.250 -9.997 0.560 1.00 0.00 H new ATOM 0 HB ILE A 28 0.933 -9.526 3.037 1.00 0.00 H new ATOM 0 HG12 ILE A 28 2.805 -11.856 2.418 1.00 0.00 H new ATOM 0 HG13 ILE A 28 3.362 -10.200 2.556 1.00 0.00 H new ATOM 0 HG21 ILE A 28 0.130 -11.779 3.686 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -0.808 -11.138 2.316 1.00 0.00 H new ATOM 0 HG23 ILE A 28 0.447 -12.368 2.036 1.00 0.00 H new ATOM 0 HD11 ILE A 28 3.604 -11.389 4.722 1.00 0.00 H new ATOM 0 HD12 ILE A 28 2.426 -10.063 4.867 1.00 0.00 H new ATOM 0 HD13 ILE A 28 1.860 -11.745 4.728 1.00 0.00 H new ATOM 416 N PRO A 29 1.606 -7.956 -0.281 1.00 0.00 N ATOM 417 CA PRO A 29 2.147 -6.593 -0.563 1.00 0.00 C ATOM 418 C PRO A 29 1.784 -5.598 0.523 1.00 0.00 C ATOM 419 O PRO A 29 0.674 -5.625 1.034 1.00 0.00 O ATOM 420 CB PRO A 29 1.462 -6.193 -1.867 1.00 0.00 C ATOM 421 CG PRO A 29 1.054 -7.469 -2.514 1.00 0.00 C ATOM 422 CD PRO A 29 0.763 -8.443 -1.382 1.00 0.00 C ATOM 0 HA PRO A 29 3.236 -6.598 -0.615 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.598 -5.557 -1.676 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.139 -5.628 -2.508 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.173 -7.324 -3.140 1.00 0.00 H new ATOM 0 HG3 PRO A 29 1.845 -7.848 -3.161 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -0.293 -8.438 -1.111 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.017 -9.466 -1.659 1.00 0.00 H new ATOM 430 N HIS A 30 2.726 -4.715 0.851 1.00 0.00 N ATOM 431 CA HIS A 30 2.490 -3.701 1.880 1.00 0.00 C ATOM 432 C HIS A 30 2.723 -2.303 1.319 1.00 0.00 C ATOM 433 O HIS A 30 3.710 -2.062 0.627 1.00 0.00 O ATOM 434 CB HIS A 30 3.412 -3.931 3.083 1.00 0.00 C ATOM 435 CG HIS A 30 3.089 -5.251 3.721 1.00 0.00 C ATOM 436 ND1 HIS A 30 3.740 -6.425 3.381 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.175 -5.596 4.685 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.218 -7.410 4.132 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.258 -6.961 4.944 1.00 0.00 N ATOM 0 H HIS A 30 3.652 -4.680 0.424 1.00 0.00 H new ATOM 0 HA HIS A 30 1.453 -3.785 2.204 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.454 -3.916 2.763 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.289 -3.126 3.807 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.494 -4.912 5.169 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.537 -8.441 4.084 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.705 -7.501 5.610 1.00 0.00 H new ATOM 447 N CYS A 31 1.809 -1.384 1.620 1.00 0.00 N ATOM 448 CA CYS A 31 1.930 -0.018 1.128 1.00 0.00 C ATOM 449 C CYS A 31 3.363 0.466 1.277 1.00 0.00 C ATOM 450 O CYS A 31 3.872 0.584 2.392 1.00 0.00 O ATOM 451 CB CYS A 31 0.999 0.900 1.918 1.00 0.00 C ATOM 452 SG CYS A 31 -0.706 0.672 1.363 1.00 0.00 S ATOM 0 H CYS A 31 0.986 -1.559 2.196 1.00 0.00 H new ATOM 0 HA CYS A 31 1.653 0.002 0.074 1.00 0.00 H new ATOM 0 HB2 CYS A 31 1.076 0.681 2.983 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.299 1.939 1.783 1.00 0.00 H new ATOM 457 N LYS A 32 4.005 0.739 0.147 1.00 0.00 N ATOM 458 CA LYS A 32 5.387 1.204 0.160 1.00 0.00 C ATOM 459 C LYS A 32 5.547 2.448 -0.701 1.00 0.00 C ATOM 460 O LYS A 32 5.086 2.485 -1.841 1.00 0.00 O ATOM 461 CB LYS A 32 6.307 0.108 -0.373 1.00 0.00 C ATOM 462 CG LYS A 32 7.776 0.546 -0.273 1.00 0.00 C ATOM 463 CD LYS A 32 8.154 0.778 1.194 1.00 0.00 C ATOM 464 CE LYS A 32 9.647 0.534 1.386 1.00 0.00 C ATOM 465 NZ LYS A 32 10.415 1.459 0.508 1.00 0.00 N ATOM 0 H LYS A 32 3.595 0.648 -0.783 1.00 0.00 H new ATOM 0 HA LYS A 32 5.654 1.448 1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.155 -0.810 0.194 1.00 0.00 H new ATOM 0 HB3 LYS A 32 6.057 -0.113 -1.411 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.422 -0.217 -0.708 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.932 1.460 -0.846 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.902 1.797 1.488 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.581 0.110 1.837 1.00 0.00 H new ATOM 0 HE2 LYS A 32 9.922 0.693 2.429 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.892 -0.501 1.146 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.402 1.506 0.832 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 10.389 1.110 -0.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.991 2.408 0.549 1.00 0.00 H new ATOM 479 N LYS A 33 6.203 3.457 -0.148 1.00 0.00 N ATOM 480 CA LYS A 33 6.421 4.703 -0.871 1.00 0.00 C ATOM 481 C LYS A 33 7.363 4.505 -2.051 1.00 0.00 C ATOM 482 O LYS A 33 8.374 3.811 -1.942 1.00 0.00 O ATOM 483 CB LYS A 33 6.988 5.761 0.073 1.00 0.00 C ATOM 484 CG LYS A 33 6.945 7.135 -0.608 1.00 0.00 C ATOM 485 CD LYS A 33 7.302 8.231 0.403 1.00 0.00 C ATOM 486 CE LYS A 33 6.077 8.580 1.262 1.00 0.00 C ATOM 487 NZ LYS A 33 6.373 9.786 2.080 1.00 0.00 N ATOM 0 H LYS A 33 6.592 3.439 0.795 1.00 0.00 H new ATOM 0 HA LYS A 33 5.459 5.038 -1.260 1.00 0.00 H new ATOM 0 HB2 LYS A 33 6.411 5.784 0.998 1.00 0.00 H new ATOM 0 HB3 LYS A 33 8.014 5.510 0.343 1.00 0.00 H new ATOM 0 HG2 LYS A 33 7.644 7.158 -1.444 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.951 7.316 -1.018 1.00 0.00 H new ATOM 0 HD2 LYS A 33 8.119 7.895 1.041 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.652 9.120 -0.122 1.00 0.00 H new ATOM 0 HE2 LYS A 33 5.212 8.763 0.624 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.823 7.741 1.910 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 5.544 10.023 2.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 7.187 9.595 2.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 6.595 10.585 1.453 1.00 0.00 H new