USER MOD reduce.3.24.130724 H: found=0, std=0, add=235, rem=0, adj=4 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+ -162:sc= -0.0355 (180deg=-0.518) USER MOD Single : A 10 SER OG : rot 77:sc= 0.252 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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=-0.074) USER MOD Single : A 22 TYR OH : rot -171:sc= -0.489 USER MOD Single : A 25 MET CE :methyl 158:sc= -0.0704 (180deg=-0.728) USER MOD Single : A 30 HIS : no HD1:sc= -3.26! C(o=-3.3!,f=-2.8!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 12 N CYS A 2 -8.780 2.275 4.108 1.00 0.00 N ATOM 13 CA CYS A 2 -7.631 2.102 3.227 1.00 0.00 C ATOM 14 C CYS A 2 -6.422 1.594 4.005 1.00 0.00 C ATOM 15 O CYS A 2 -6.402 1.638 5.236 1.00 0.00 O ATOM 16 CB CYS A 2 -7.285 3.432 2.558 1.00 0.00 C ATOM 17 SG CYS A 2 -6.867 4.654 3.828 1.00 0.00 S ATOM 0 HA CYS A 2 -7.891 1.365 2.467 1.00 0.00 H new ATOM 0 HB2 CYS A 2 -6.446 3.300 1.874 1.00 0.00 H new ATOM 0 HB3 CYS A 2 -8.129 3.783 1.964 1.00 0.00 H new ATOM 22 N ALA A 3 -5.415 1.116 3.280 1.00 0.00 N ATOM 23 CA ALA A 3 -4.206 0.609 3.917 1.00 0.00 C ATOM 24 C ALA A 3 -3.109 1.669 3.911 1.00 0.00 C ATOM 25 O ALA A 3 -2.851 2.305 2.889 1.00 0.00 O ATOM 26 CB ALA A 3 -3.717 -0.643 3.183 1.00 0.00 C ATOM 0 H ALA A 3 -5.412 1.069 2.261 1.00 0.00 H new ATOM 0 HA ALA A 3 -4.441 0.356 4.951 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -2.813 -1.017 3.664 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -4.490 -1.410 3.217 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -3.499 -0.394 2.144 1.00 0.00 H new ATOM 32 N LYS A 4 -2.472 1.855 5.062 1.00 0.00 N ATOM 33 CA LYS A 4 -1.404 2.841 5.197 1.00 0.00 C ATOM 34 C LYS A 4 -0.042 2.188 4.985 1.00 0.00 C ATOM 35 O LYS A 4 0.050 1.058 4.509 1.00 0.00 O ATOM 36 CB LYS A 4 -1.447 3.482 6.584 1.00 0.00 C ATOM 37 CG LYS A 4 -2.781 4.203 6.778 1.00 0.00 C ATOM 38 CD LYS A 4 -2.798 4.876 8.150 1.00 0.00 C ATOM 39 CE LYS A 4 -4.160 5.533 8.382 1.00 0.00 C ATOM 40 NZ LYS A 4 -4.387 6.581 7.347 1.00 0.00 N ATOM 0 H LYS A 4 -2.676 1.336 5.916 1.00 0.00 H new ATOM 0 HA LYS A 4 -1.554 3.609 4.438 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -1.320 2.719 7.352 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -0.623 4.186 6.695 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.923 4.947 5.994 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -3.605 3.494 6.698 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -2.600 4.140 8.930 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -2.007 5.624 8.209 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -4.950 4.784 8.336 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -4.198 5.975 9.378 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -5.140 7.225 7.664 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -3.510 7.120 7.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -4.670 6.131 6.453 1.00 0.00 H new ATOM 54 N GLU A 5 1.018 2.909 5.333 1.00 0.00 N ATOM 55 CA GLU A 5 2.367 2.382 5.168 1.00 0.00 C ATOM 56 C GLU A 5 2.571 1.132 6.014 1.00 0.00 C ATOM 57 O GLU A 5 2.328 1.135 7.221 1.00 0.00 O ATOM 58 CB GLU A 5 3.397 3.449 5.542 1.00 0.00 C ATOM 59 CG GLU A 5 4.811 2.910 5.300 1.00 0.00 C ATOM 60 CD GLU A 5 5.837 4.010 5.549 1.00 0.00 C ATOM 61 OE1 GLU A 5 5.427 5.114 5.871 1.00 0.00 O ATOM 62 OE2 GLU A 5 7.018 3.734 5.412 1.00 0.00 O ATOM 0 H GLU A 5 0.971 3.849 5.727 1.00 0.00 H new ATOM 0 HA GLU A 5 2.502 2.109 4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 5 3.234 4.349 4.949 1.00 0.00 H new ATOM 0 HB3 GLU A 5 3.279 3.731 6.588 1.00 0.00 H new ATOM 0 HG2 GLU A 5 5.005 2.064 5.960 1.00 0.00 H new ATOM 0 HG3 GLU A 5 4.899 2.543 4.277 1.00 0.00 H new ATOM 69 N GLY A 6 3.026 0.064 5.363 1.00 0.00 N ATOM 70 CA GLY A 6 3.268 -1.197 6.056 1.00 0.00 C ATOM 71 C GLY A 6 2.003 -2.051 6.118 1.00 0.00 C ATOM 72 O GLY A 6 2.041 -3.200 6.558 1.00 0.00 O ATOM 0 H GLY A 6 3.233 0.047 4.364 1.00 0.00 H new ATOM 0 HA2 GLY A 6 4.057 -1.749 5.545 1.00 0.00 H new ATOM 0 HA3 GLY A 6 3.623 -0.996 7.067 1.00 0.00 H new ATOM 76 N GLU A 7 0.880 -1.485 5.678 1.00 0.00 N ATOM 77 CA GLU A 7 -0.385 -2.212 5.697 1.00 0.00 C ATOM 78 C GLU A 7 -0.549 -3.038 4.426 1.00 0.00 C ATOM 79 O GLU A 7 -0.090 -2.643 3.355 1.00 0.00 O ATOM 80 CB GLU A 7 -1.554 -1.235 5.830 1.00 0.00 C ATOM 81 CG GLU A 7 -1.391 -0.419 7.116 1.00 0.00 C ATOM 82 CD GLU A 7 -1.486 -1.334 8.332 1.00 0.00 C ATOM 83 OE1 GLU A 7 -2.065 -2.401 8.202 1.00 0.00 O ATOM 84 OE2 GLU A 7 -0.977 -0.956 9.373 1.00 0.00 O ATOM 0 H GLU A 7 0.821 -0.536 5.308 1.00 0.00 H new ATOM 0 HA GLU A 7 -0.379 -2.884 6.555 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.587 -0.571 4.966 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -2.498 -1.780 5.849 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.429 0.094 7.111 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -2.162 0.350 7.168 1.00 0.00 H new ATOM 91 N VAL A 8 -1.199 -4.187 4.559 1.00 0.00 N ATOM 92 CA VAL A 8 -1.412 -5.076 3.422 1.00 0.00 C ATOM 93 C VAL A 8 -2.233 -4.397 2.330 1.00 0.00 C ATOM 94 O VAL A 8 -3.174 -3.660 2.616 1.00 0.00 O ATOM 95 CB VAL A 8 -2.128 -6.349 3.872 1.00 0.00 C ATOM 96 CG1 VAL A 8 -2.479 -7.194 2.646 1.00 0.00 C ATOM 97 CG2 VAL A 8 -1.212 -7.152 4.797 1.00 0.00 C ATOM 0 H VAL A 8 -1.587 -4.525 5.439 1.00 0.00 H new ATOM 0 HA VAL A 8 -0.433 -5.328 3.015 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.040 -6.083 4.406 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -2.990 -8.103 2.965 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.132 -6.623 1.986 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -1.566 -7.459 2.113 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.724 -8.060 5.117 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -0.300 -7.419 4.264 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -0.959 -6.551 5.670 1.00 0.00 H new ATOM 107 N CYS A 9 -1.870 -4.656 1.074 1.00 0.00 N ATOM 108 CA CYS A 9 -2.584 -4.065 -0.053 1.00 0.00 C ATOM 109 C CYS A 9 -2.823 -5.113 -1.135 1.00 0.00 C ATOM 110 O CYS A 9 -2.233 -6.191 -1.095 1.00 0.00 O ATOM 111 CB CYS A 9 -1.776 -2.908 -0.626 1.00 0.00 C ATOM 112 SG CYS A 9 -0.162 -3.526 -1.144 1.00 0.00 S ATOM 0 H CYS A 9 -1.094 -5.265 0.815 1.00 0.00 H new ATOM 0 HA CYS A 9 -3.547 -3.694 0.297 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -2.300 -2.465 -1.473 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.658 -2.124 0.122 1.00 0.00 H new ATOM 117 N SER A 10 -3.715 -4.793 -2.075 1.00 0.00 N ATOM 118 CA SER A 10 -4.073 -5.710 -3.165 1.00 0.00 C ATOM 119 C SER A 10 -4.731 -6.976 -2.624 1.00 0.00 C ATOM 120 O SER A 10 -5.556 -7.589 -3.300 1.00 0.00 O ATOM 121 CB SER A 10 -2.849 -6.099 -3.993 1.00 0.00 C ATOM 122 OG SER A 10 -2.400 -4.973 -4.732 1.00 0.00 O ATOM 0 H SER A 10 -4.207 -3.900 -2.105 1.00 0.00 H new ATOM 0 HA SER A 10 -4.780 -5.180 -3.804 1.00 0.00 H new ATOM 0 HB2 SER A 10 -2.054 -6.459 -3.340 1.00 0.00 H new ATOM 0 HB3 SER A 10 -3.099 -6.916 -4.670 1.00 0.00 H new ATOM 0 HG SER A 10 -1.913 -4.364 -4.138 1.00 0.00 H new ATOM 128 N TRP A 11 -4.376 -7.359 -1.403 1.00 0.00 N ATOM 129 CA TRP A 11 -4.950 -8.545 -0.790 1.00 0.00 C ATOM 130 C TRP A 11 -6.381 -8.251 -0.340 1.00 0.00 C ATOM 131 O TRP A 11 -6.790 -8.578 0.775 1.00 0.00 O ATOM 132 CB TRP A 11 -4.079 -8.982 0.396 1.00 0.00 C ATOM 133 CG TRP A 11 -3.684 -10.413 0.225 1.00 0.00 C ATOM 134 CD1 TRP A 11 -2.434 -10.855 -0.042 1.00 0.00 C ATOM 135 CD2 TRP A 11 -4.527 -11.594 0.310 1.00 0.00 C ATOM 136 NE1 TRP A 11 -2.457 -12.237 -0.121 1.00 0.00 N ATOM 137 CE2 TRP A 11 -3.727 -12.738 0.089 1.00 0.00 C ATOM 138 CE3 TRP A 11 -5.897 -11.776 0.560 1.00 0.00 C ATOM 139 CZ2 TRP A 11 -4.269 -14.024 0.114 1.00 0.00 C ATOM 140 CZ3 TRP A 11 -6.448 -13.068 0.586 1.00 0.00 C ATOM 141 CH2 TRP A 11 -5.636 -14.190 0.363 1.00 0.00 C ATOM 0 H TRP A 11 -3.697 -6.867 -0.823 1.00 0.00 H new ATOM 0 HA TRP A 11 -4.980 -9.358 -1.515 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -3.191 -8.354 0.459 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -4.627 -8.854 1.330 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -1.561 -10.232 -0.172 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -1.638 -12.814 -0.311 1.00 0.00 H new ATOM 0 HE3 TRP A 11 -6.530 -10.918 0.733 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.639 -14.884 -0.057 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 -7.503 -13.198 0.779 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -6.065 -15.181 0.383 1.00 0.00 H new ATOM 152 N GLY A 12 -7.141 -7.625 -1.230 1.00 0.00 N ATOM 153 CA GLY A 12 -8.528 -7.284 -0.930 1.00 0.00 C ATOM 154 C GLY A 12 -8.630 -5.880 -0.342 1.00 0.00 C ATOM 155 O GLY A 12 -9.725 -5.409 -0.030 1.00 0.00 O ATOM 0 H GLY A 12 -6.825 -7.345 -2.158 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -9.126 -7.346 -1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -8.940 -8.008 -0.227 1.00 0.00 H new ATOM 159 N LYS A 13 -7.486 -5.218 -0.197 1.00 0.00 N ATOM 160 CA LYS A 13 -7.459 -3.864 0.349 1.00 0.00 C ATOM 161 C LYS A 13 -6.706 -2.923 -0.588 1.00 0.00 C ATOM 162 O LYS A 13 -5.743 -3.324 -1.243 1.00 0.00 O ATOM 163 CB LYS A 13 -6.782 -3.867 1.721 1.00 0.00 C ATOM 164 CG LYS A 13 -7.599 -4.719 2.696 1.00 0.00 C ATOM 165 CD LYS A 13 -6.922 -4.720 4.069 1.00 0.00 C ATOM 166 CE LYS A 13 -7.731 -5.583 5.041 1.00 0.00 C ATOM 167 NZ LYS A 13 -7.065 -5.587 6.374 1.00 0.00 N ATOM 0 H LYS A 13 -6.571 -5.593 -0.448 1.00 0.00 H new ATOM 0 HA LYS A 13 -8.486 -3.514 0.451 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -5.770 -4.262 1.637 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -6.696 -2.848 2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -8.612 -4.324 2.779 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -7.684 -5.739 2.321 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -5.906 -5.105 3.984 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.846 -3.701 4.449 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.746 -5.195 5.131 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -7.812 -6.601 4.660 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.614 -6.173 7.035 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.105 -5.976 6.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -7.010 -4.614 6.738 1.00 0.00 H new ATOM 181 N LYS A 14 -7.150 -1.672 -0.648 1.00 0.00 N ATOM 182 CA LYS A 14 -6.518 -0.681 -1.504 1.00 0.00 C ATOM 183 C LYS A 14 -5.779 0.336 -0.664 1.00 0.00 C ATOM 184 O LYS A 14 -6.264 0.786 0.374 1.00 0.00 O ATOM 185 CB LYS A 14 -7.581 0.032 -2.340 1.00 0.00 C ATOM 186 CG LYS A 14 -8.500 -0.988 -3.028 1.00 0.00 C ATOM 187 CD LYS A 14 -7.717 -1.814 -4.053 1.00 0.00 C ATOM 188 CE LYS A 14 -8.697 -2.652 -4.877 1.00 0.00 C ATOM 189 NZ LYS A 14 -7.945 -3.473 -5.871 1.00 0.00 N ATOM 0 H LYS A 14 -7.945 -1.323 -0.113 1.00 0.00 H new ATOM 0 HA LYS A 14 -5.811 -1.185 -2.163 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -8.172 0.690 -1.703 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -7.101 0.661 -3.090 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.942 -1.648 -2.282 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -9.322 -0.470 -3.522 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -7.143 -1.156 -4.706 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -7.002 -2.462 -3.546 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -9.278 -3.300 -4.220 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -9.405 -2.001 -5.390 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -8.614 -4.041 -6.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -7.410 -2.846 -6.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.286 -4.105 -5.372 1.00 0.00 H new ATOM 203 N CYS A 15 -4.602 0.692 -1.134 1.00 0.00 N ATOM 204 CA CYS A 15 -3.777 1.657 -0.447 1.00 0.00 C ATOM 205 C CYS A 15 -4.426 3.037 -0.468 1.00 0.00 C ATOM 206 O CYS A 15 -5.112 3.398 -1.426 1.00 0.00 O ATOM 207 CB CYS A 15 -2.414 1.707 -1.116 1.00 0.00 C ATOM 208 SG CYS A 15 -1.283 0.574 -0.278 1.00 0.00 S ATOM 0 H CYS A 15 -4.195 0.324 -1.994 1.00 0.00 H new ATOM 0 HA CYS A 15 -3.665 1.355 0.594 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.504 1.435 -2.168 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.019 2.722 -1.082 1.00 0.00 H new ATOM 213 N CYS A 16 -4.214 3.797 0.600 1.00 0.00 N ATOM 214 CA CYS A 16 -4.791 5.130 0.710 1.00 0.00 C ATOM 215 C CYS A 16 -4.153 6.083 -0.293 1.00 0.00 C ATOM 216 O CYS A 16 -4.832 6.635 -1.159 1.00 0.00 O ATOM 217 CB CYS A 16 -4.584 5.656 2.129 1.00 0.00 C ATOM 218 SG CYS A 16 -6.161 6.238 2.791 1.00 0.00 S ATOM 0 H CYS A 16 -3.648 3.513 1.400 1.00 0.00 H new ATOM 0 HA CYS A 16 -5.857 5.069 0.491 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -4.179 4.869 2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.857 6.468 2.125 1.00 0.00 H new ATOM 223 N ASP A 17 -2.848 6.268 -0.168 1.00 0.00 N ATOM 224 CA ASP A 17 -2.120 7.157 -1.069 1.00 0.00 C ATOM 225 C ASP A 17 -1.476 6.360 -2.200 1.00 0.00 C ATOM 226 O ASP A 17 -0.256 6.254 -2.282 1.00 0.00 O ATOM 227 CB ASP A 17 -1.041 7.917 -0.295 1.00 0.00 C ATOM 228 CG ASP A 17 -1.685 8.965 0.606 1.00 0.00 C ATOM 229 OD1 ASP A 17 -2.862 9.229 0.429 1.00 0.00 O ATOM 230 OD2 ASP A 17 -0.991 9.489 1.462 1.00 0.00 O ATOM 0 H ASP A 17 -2.271 5.819 0.543 1.00 0.00 H new ATOM 0 HA ASP A 17 -2.825 7.869 -1.498 1.00 0.00 H new ATOM 0 HB2 ASP A 17 -0.454 7.221 0.305 1.00 0.00 H new ATOM 0 HB3 ASP A 17 -0.353 8.397 -0.991 1.00 0.00 H new ATOM 235 N LEU A 18 -2.308 5.810 -3.074 1.00 0.00 N ATOM 236 CA LEU A 18 -1.815 5.026 -4.200 1.00 0.00 C ATOM 237 C LEU A 18 -0.955 5.889 -5.120 1.00 0.00 C ATOM 238 O LEU A 18 -0.198 5.372 -5.942 1.00 0.00 O ATOM 239 CB LEU A 18 -3.002 4.448 -4.980 1.00 0.00 C ATOM 240 CG LEU A 18 -3.538 3.198 -4.265 1.00 0.00 C ATOM 241 CD1 LEU A 18 -5.009 2.984 -4.630 1.00 0.00 C ATOM 242 CD2 LEU A 18 -2.745 1.959 -4.707 1.00 0.00 C ATOM 0 H LEU A 18 -3.324 5.891 -3.026 1.00 0.00 H new ATOM 0 HA LEU A 18 -1.199 4.211 -3.820 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -3.791 5.195 -5.065 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -2.693 4.193 -5.994 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.434 3.342 -3.190 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.385 2.097 -4.121 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.590 3.853 -4.322 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.101 2.850 -5.708 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.132 1.078 -4.195 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.847 1.827 -5.784 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.693 2.092 -4.456 1.00 0.00 H new ATOM 254 N ASP A 19 -1.077 7.205 -4.973 1.00 0.00 N ATOM 255 CA ASP A 19 -0.308 8.130 -5.798 1.00 0.00 C ATOM 256 C ASP A 19 1.151 8.176 -5.352 1.00 0.00 C ATOM 257 O ASP A 19 2.058 8.245 -6.183 1.00 0.00 O ATOM 258 CB ASP A 19 -0.912 9.534 -5.701 1.00 0.00 C ATOM 259 CG ASP A 19 -2.255 9.574 -6.420 1.00 0.00 C ATOM 260 OD1 ASP A 19 -2.541 8.642 -7.152 1.00 0.00 O ATOM 261 OD2 ASP A 19 -2.979 10.540 -6.229 1.00 0.00 O ATOM 0 H ASP A 19 -1.696 7.652 -4.296 1.00 0.00 H new ATOM 0 HA ASP A 19 -0.346 7.780 -6.829 1.00 0.00 H new ATOM 0 HB2 ASP A 19 -1.042 9.812 -4.655 1.00 0.00 H new ATOM 0 HB3 ASP A 19 -0.232 10.263 -6.142 1.00 0.00 H new ATOM 266 N ASN A 20 1.373 8.135 -4.040 1.00 0.00 N ATOM 267 CA ASN A 20 2.732 8.171 -3.504 1.00 0.00 C ATOM 268 C ASN A 20 3.148 6.798 -2.989 1.00 0.00 C ATOM 269 O ASN A 20 4.309 6.587 -2.633 1.00 0.00 O ATOM 270 CB ASN A 20 2.823 9.195 -2.369 1.00 0.00 C ATOM 271 CG ASN A 20 2.449 10.575 -2.880 1.00 0.00 C ATOM 272 OD1 ASN A 20 3.005 11.048 -3.869 1.00 0.00 O ATOM 273 ND2 ASN A 20 1.517 11.245 -2.262 1.00 0.00 N ATOM 0 H ASN A 20 0.638 8.077 -3.335 1.00 0.00 H new ATOM 0 HA ASN A 20 3.407 8.461 -4.309 1.00 0.00 H new ATOM 0 HB2 ASN A 20 2.157 8.907 -1.555 1.00 0.00 H new ATOM 0 HB3 ASN A 20 3.835 9.211 -1.963 1.00 0.00 H new ATOM 0 HD21 ASN A 20 1.244 12.169 -2.598 1.00 0.00 H new ATOM 0 HD22 ASN A 20 1.060 10.846 -1.442 1.00 0.00 H new ATOM 280 N PHE A 21 2.198 5.867 -2.964 1.00 0.00 N ATOM 281 CA PHE A 21 2.474 4.511 -2.499 1.00 0.00 C ATOM 282 C PHE A 21 2.011 3.486 -3.526 1.00 0.00 C ATOM 283 O PHE A 21 1.102 3.747 -4.314 1.00 0.00 O ATOM 284 CB PHE A 21 1.775 4.245 -1.162 1.00 0.00 C ATOM 285 CG PHE A 21 2.349 5.140 -0.085 1.00 0.00 C ATOM 286 CD1 PHE A 21 2.096 6.515 -0.112 1.00 0.00 C ATOM 287 CD2 PHE A 21 3.106 4.590 0.962 1.00 0.00 C ATOM 288 CE1 PHE A 21 2.601 7.344 0.897 1.00 0.00 C ATOM 289 CE2 PHE A 21 3.613 5.420 1.970 1.00 0.00 C ATOM 290 CZ PHE A 21 3.359 6.796 1.938 1.00 0.00 C ATOM 0 H PHE A 21 1.235 6.026 -3.259 1.00 0.00 H new ATOM 0 HA PHE A 21 3.551 4.418 -2.363 1.00 0.00 H new ATOM 0 HB2 PHE A 21 0.704 4.424 -1.261 1.00 0.00 H new ATOM 0 HB3 PHE A 21 1.899 3.199 -0.880 1.00 0.00 H new ATOM 0 HD1 PHE A 21 1.509 6.939 -0.914 1.00 0.00 H new ATOM 0 HD2 PHE A 21 3.297 3.527 0.990 1.00 0.00 H new ATOM 0 HE1 PHE A 21 2.406 8.406 0.872 1.00 0.00 H new ATOM 0 HE2 PHE A 21 4.200 4.998 2.772 1.00 0.00 H new ATOM 0 HZ PHE A 21 3.748 7.435 2.717 1.00 0.00 H new ATOM 300 N TYR A 22 2.645 2.318 -3.503 1.00 0.00 N ATOM 301 CA TYR A 22 2.305 1.246 -4.430 1.00 0.00 C ATOM 302 C TYR A 22 2.131 -0.063 -3.681 1.00 0.00 C ATOM 303 O TYR A 22 2.478 -0.159 -2.504 1.00 0.00 O ATOM 304 CB TYR A 22 3.397 1.065 -5.478 1.00 0.00 C ATOM 305 CG TYR A 22 4.685 0.639 -4.841 1.00 0.00 C ATOM 306 CD1 TYR A 22 4.935 -0.712 -4.571 1.00 0.00 C ATOM 307 CD2 TYR A 22 5.671 1.591 -4.592 1.00 0.00 C ATOM 308 CE1 TYR A 22 6.159 -1.101 -4.057 1.00 0.00 C ATOM 309 CE2 TYR A 22 6.895 1.202 -4.063 1.00 0.00 C ATOM 310 CZ TYR A 22 7.148 -0.148 -3.798 1.00 0.00 C ATOM 311 OH TYR A 22 8.367 -0.541 -3.289 1.00 0.00 O ATOM 0 H TYR A 22 3.397 2.090 -2.852 1.00 0.00 H new ATOM 0 HA TYR A 22 1.373 1.520 -4.923 1.00 0.00 H new ATOM 0 HB2 TYR A 22 3.085 0.320 -6.209 1.00 0.00 H new ATOM 0 HB3 TYR A 22 3.546 2.000 -6.019 1.00 0.00 H new ATOM 0 HD1 TYR A 22 4.172 -1.451 -4.764 1.00 0.00 H new ATOM 0 HD2 TYR A 22 5.484 2.632 -4.810 1.00 0.00 H new ATOM 0 HE1 TYR A 22 6.351 -2.144 -3.855 1.00 0.00 H new ATOM 0 HE2 TYR A 22 7.653 1.943 -3.856 1.00 0.00 H new ATOM 0 HH TYR A 22 8.886 0.251 -3.034 1.00 0.00 H new ATOM 321 N CYS A 23 1.592 -1.066 -4.368 1.00 0.00 N ATOM 322 CA CYS A 23 1.380 -2.358 -3.743 1.00 0.00 C ATOM 323 C CYS A 23 2.460 -3.343 -4.219 1.00 0.00 C ATOM 324 O CYS A 23 2.438 -3.773 -5.371 1.00 0.00 O ATOM 325 CB CYS A 23 -0.010 -2.888 -4.108 1.00 0.00 C ATOM 326 SG CYS A 23 -0.446 -4.262 -3.010 1.00 0.00 S ATOM 0 H CYS A 23 1.299 -1.007 -5.343 1.00 0.00 H new ATOM 0 HA CYS A 23 1.445 -2.252 -2.660 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.748 -2.091 -4.020 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.022 -3.221 -5.146 1.00 0.00 H new ATOM 331 N PRO A 24 3.417 -3.700 -3.385 1.00 0.00 N ATOM 332 CA PRO A 24 4.513 -4.632 -3.788 1.00 0.00 C ATOM 333 C PRO A 24 3.999 -5.982 -4.268 1.00 0.00 C ATOM 334 O PRO A 24 2.798 -6.190 -4.440 1.00 0.00 O ATOM 335 CB PRO A 24 5.343 -4.819 -2.516 1.00 0.00 C ATOM 336 CG PRO A 24 4.990 -3.681 -1.625 1.00 0.00 C ATOM 337 CD PRO A 24 3.574 -3.272 -1.980 1.00 0.00 C ATOM 0 HA PRO A 24 5.077 -4.221 -4.626 1.00 0.00 H new ATOM 0 HB2 PRO A 24 5.117 -5.773 -2.039 1.00 0.00 H new ATOM 0 HB3 PRO A 24 6.409 -4.821 -2.743 1.00 0.00 H new ATOM 0 HG2 PRO A 24 5.057 -3.975 -0.577 1.00 0.00 H new ATOM 0 HG3 PRO A 24 5.680 -2.849 -1.768 1.00 0.00 H new ATOM 0 HD2 PRO A 24 2.844 -3.757 -1.332 1.00 0.00 H new ATOM 0 HD3 PRO A 24 3.431 -2.197 -1.872 1.00 0.00 H new ATOM 345 N MET A 25 4.932 -6.895 -4.482 1.00 0.00 N ATOM 346 CA MET A 25 4.583 -8.238 -4.929 1.00 0.00 C ATOM 347 C MET A 25 5.464 -9.281 -4.236 1.00 0.00 C ATOM 348 O MET A 25 6.566 -9.576 -4.696 1.00 0.00 O ATOM 349 CB MET A 25 4.748 -8.344 -6.444 1.00 0.00 C ATOM 350 CG MET A 25 4.313 -9.734 -6.906 1.00 0.00 C ATOM 351 SD MET A 25 4.317 -9.798 -8.716 1.00 0.00 S ATOM 352 CE MET A 25 6.109 -9.726 -8.956 1.00 0.00 C ATOM 0 H MET A 25 5.931 -6.735 -4.355 1.00 0.00 H new ATOM 0 HA MET A 25 3.543 -8.430 -4.667 1.00 0.00 H new ATOM 0 HB2 MET A 25 4.150 -7.580 -6.940 1.00 0.00 H new ATOM 0 HB3 MET A 25 5.787 -8.165 -6.721 1.00 0.00 H new ATOM 0 HG2 MET A 25 4.987 -10.490 -6.503 1.00 0.00 H new ATOM 0 HG3 MET A 25 3.317 -9.960 -6.526 1.00 0.00 H new ATOM 0 HE1 MET A 25 6.362 -10.135 -9.934 1.00 0.00 H new ATOM 0 HE2 MET A 25 6.442 -8.690 -8.899 1.00 0.00 H new ATOM 0 HE3 MET A 25 6.604 -10.310 -8.180 1.00 0.00 H new ATOM 362 N GLU A 26 4.965 -9.840 -3.133 1.00 0.00 N ATOM 363 CA GLU A 26 5.719 -10.853 -2.395 1.00 0.00 C ATOM 364 C GLU A 26 4.798 -11.617 -1.443 1.00 0.00 C ATOM 365 O GLU A 26 5.039 -11.663 -0.237 1.00 0.00 O ATOM 366 CB GLU A 26 6.849 -10.191 -1.597 1.00 0.00 C ATOM 367 CG GLU A 26 7.835 -11.258 -1.106 1.00 0.00 C ATOM 368 CD GLU A 26 8.989 -10.597 -0.359 1.00 0.00 C ATOM 369 OE1 GLU A 26 8.988 -9.381 -0.264 1.00 0.00 O ATOM 370 OE2 GLU A 26 9.855 -11.317 0.109 1.00 0.00 O ATOM 0 H GLU A 26 4.054 -9.612 -2.735 1.00 0.00 H new ATOM 0 HA GLU A 26 6.147 -11.554 -3.112 1.00 0.00 H new ATOM 0 HB2 GLU A 26 7.368 -9.463 -2.220 1.00 0.00 H new ATOM 0 HB3 GLU A 26 6.436 -9.647 -0.748 1.00 0.00 H new ATOM 0 HG2 GLU A 26 7.324 -11.964 -0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 26 8.218 -11.828 -1.952 1.00 0.00 H new ATOM 377 N PHE A 27 3.750 -12.219 -2.000 1.00 0.00 N ATOM 378 CA PHE A 27 2.795 -12.989 -1.206 1.00 0.00 C ATOM 379 C PHE A 27 1.989 -12.083 -0.277 1.00 0.00 C ATOM 380 O PHE A 27 0.772 -12.224 -0.163 1.00 0.00 O ATOM 381 CB PHE A 27 3.542 -14.034 -0.381 1.00 0.00 C ATOM 382 CG PHE A 27 2.600 -15.154 -0.006 1.00 0.00 C ATOM 383 CD1 PHE A 27 2.244 -16.116 -0.958 1.00 0.00 C ATOM 384 CD2 PHE A 27 2.084 -15.230 1.294 1.00 0.00 C ATOM 385 CE1 PHE A 27 1.370 -17.152 -0.612 1.00 0.00 C ATOM 386 CE2 PHE A 27 1.210 -16.269 1.641 1.00 0.00 C ATOM 387 CZ PHE A 27 0.853 -17.230 0.686 1.00 0.00 C ATOM 0 H PHE A 27 3.540 -12.189 -2.998 1.00 0.00 H new ATOM 0 HA PHE A 27 2.101 -13.480 -1.888 1.00 0.00 H new ATOM 0 HB2 PHE A 27 4.383 -14.429 -0.951 1.00 0.00 H new ATOM 0 HB3 PHE A 27 3.954 -13.575 0.518 1.00 0.00 H new ATOM 0 HD1 PHE A 27 2.644 -16.059 -1.960 1.00 0.00 H new ATOM 0 HD2 PHE A 27 2.360 -14.488 2.029 1.00 0.00 H new ATOM 0 HE1 PHE A 27 1.094 -17.893 -1.348 1.00 0.00 H new ATOM 0 HE2 PHE A 27 0.812 -16.329 2.643 1.00 0.00 H new ATOM 0 HZ PHE A 27 0.179 -18.031 0.952 1.00 0.00 H new ATOM 397 N ILE A 28 2.674 -11.157 0.389 1.00 0.00 N ATOM 398 CA ILE A 28 2.017 -10.238 1.308 1.00 0.00 C ATOM 399 C ILE A 28 2.505 -8.808 1.091 1.00 0.00 C ATOM 400 O ILE A 28 3.258 -8.269 1.897 1.00 0.00 O ATOM 401 CB ILE A 28 2.292 -10.665 2.752 1.00 0.00 C ATOM 402 CG1 ILE A 28 3.775 -11.029 2.904 1.00 0.00 C ATOM 403 CG2 ILE A 28 1.427 -11.877 3.106 1.00 0.00 C ATOM 404 CD1 ILE A 28 4.118 -11.209 4.386 1.00 0.00 C ATOM 0 H ILE A 28 3.682 -11.025 0.308 1.00 0.00 H new ATOM 0 HA ILE A 28 0.944 -10.268 1.116 1.00 0.00 H new ATOM 0 HB ILE A 28 2.049 -9.842 3.424 1.00 0.00 H new ATOM 0 HG12 ILE A 28 3.991 -11.947 2.358 1.00 0.00 H new ATOM 0 HG13 ILE A 28 4.397 -10.246 2.470 1.00 0.00 H new ATOM 0 HG21 ILE A 28 1.626 -12.178 4.135 1.00 0.00 H new ATOM 0 HG22 ILE A 28 0.374 -11.616 3.001 1.00 0.00 H new ATOM 0 HG23 ILE A 28 1.664 -12.702 2.434 1.00 0.00 H new ATOM 0 HD11 ILE A 28 5.172 -11.467 4.487 1.00 0.00 H new ATOM 0 HD12 ILE A 28 3.919 -10.280 4.921 1.00 0.00 H new ATOM 0 HD13 ILE A 28 3.507 -12.008 4.806 1.00 0.00 H new ATOM 416 N PRO A 29 2.091 -8.186 0.022 1.00 0.00 N ATOM 417 CA PRO A 29 2.490 -6.783 -0.304 1.00 0.00 C ATOM 418 C PRO A 29 2.080 -5.800 0.771 1.00 0.00 C ATOM 419 O PRO A 29 1.006 -5.927 1.350 1.00 0.00 O ATOM 420 CB PRO A 29 1.701 -6.469 -1.566 1.00 0.00 C ATOM 421 CG PRO A 29 1.401 -7.790 -2.180 1.00 0.00 C ATOM 422 CD PRO A 29 1.199 -8.742 -1.007 1.00 0.00 C ATOM 0 HA PRO A 29 3.572 -6.698 -0.405 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.785 -5.927 -1.332 1.00 0.00 H new ATOM 0 HB3 PRO A 29 2.278 -5.842 -2.245 1.00 0.00 H new ATOM 0 HG2 PRO A 29 0.509 -7.740 -2.804 1.00 0.00 H new ATOM 0 HG3 PRO A 29 2.219 -8.122 -2.819 1.00 0.00 H new ATOM 0 HD2 PRO A 29 0.161 -8.760 -0.675 1.00 0.00 H new ATOM 0 HD3 PRO A 29 1.469 -9.766 -1.266 1.00 0.00 H new ATOM 430 N HIS A 30 2.913 -4.794 0.997 1.00 0.00 N ATOM 431 CA HIS A 30 2.590 -3.764 1.973 1.00 0.00 C ATOM 432 C HIS A 30 2.805 -2.393 1.349 1.00 0.00 C ATOM 433 O HIS A 30 3.815 -2.162 0.683 1.00 0.00 O ATOM 434 CB HIS A 30 3.438 -3.914 3.241 1.00 0.00 C ATOM 435 CG HIS A 30 3.169 -5.253 3.874 1.00 0.00 C ATOM 436 ND1 HIS A 30 3.950 -6.367 3.613 1.00 0.00 N ATOM 437 CD2 HIS A 30 2.203 -5.672 4.756 1.00 0.00 C ATOM 438 CE1 HIS A 30 3.448 -7.391 4.329 1.00 0.00 C ATOM 439 NE2 HIS A 30 2.382 -7.022 5.042 1.00 0.00 N ATOM 0 H HIS A 30 3.808 -4.670 0.524 1.00 0.00 H new ATOM 0 HA HIS A 30 1.545 -3.873 2.262 1.00 0.00 H new ATOM 0 HB2 HIS A 30 4.496 -3.823 2.996 1.00 0.00 H new ATOM 0 HB3 HIS A 30 3.204 -3.115 3.944 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.422 -5.048 5.166 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.858 -8.390 4.327 1.00 0.00 H new ATOM 0 HE2 HIS A 30 1.820 -7.604 5.663 1.00 0.00 H new ATOM 447 N CYS A 31 1.845 -1.493 1.555 1.00 0.00 N ATOM 448 CA CYS A 31 1.944 -0.154 0.987 1.00 0.00 C ATOM 449 C CYS A 31 3.368 0.355 1.123 1.00 0.00 C ATOM 450 O CYS A 31 3.934 0.351 2.222 1.00 0.00 O ATOM 451 CB CYS A 31 1.002 0.807 1.705 1.00 0.00 C ATOM 452 SG CYS A 31 0.110 1.810 0.494 1.00 0.00 S ATOM 0 H CYS A 31 1.002 -1.665 2.103 1.00 0.00 H new ATOM 0 HA CYS A 31 1.664 -0.206 -0.065 1.00 0.00 H new ATOM 0 HB2 CYS A 31 0.296 0.248 2.319 1.00 0.00 H new ATOM 0 HB3 CYS A 31 1.568 1.451 2.378 1.00 0.00 H new ATOM 457 N LYS A 32 3.948 0.771 0.003 1.00 0.00 N ATOM 458 CA LYS A 32 5.320 1.258 0.003 1.00 0.00 C ATOM 459 C LYS A 32 5.472 2.486 -0.882 1.00 0.00 C ATOM 460 O LYS A 32 4.872 2.563 -1.950 1.00 0.00 O ATOM 461 CB LYS A 32 6.250 0.158 -0.518 1.00 0.00 C ATOM 462 CG LYS A 32 7.719 0.631 -0.532 1.00 0.00 C ATOM 463 CD LYS A 32 8.204 0.922 0.900 1.00 0.00 C ATOM 464 CE LYS A 32 9.720 1.125 0.908 1.00 0.00 C ATOM 465 NZ LYS A 32 10.178 1.410 2.302 1.00 0.00 N ATOM 0 H LYS A 32 3.493 0.781 -0.910 1.00 0.00 H new ATOM 0 HA LYS A 32 5.581 1.530 1.026 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.156 -0.729 0.109 1.00 0.00 H new ATOM 0 HB3 LYS A 32 5.948 -0.131 -1.525 1.00 0.00 H new ATOM 0 HG2 LYS A 32 8.349 -0.133 -0.988 1.00 0.00 H new ATOM 0 HG3 LYS A 32 7.813 1.528 -1.144 1.00 0.00 H new ATOM 0 HD2 LYS A 32 7.708 1.812 1.287 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.936 0.096 1.558 1.00 0.00 H new ATOM 0 HE2 LYS A 32 10.219 0.235 0.525 1.00 0.00 H new ATOM 0 HE3 LYS A 32 9.990 1.950 0.249 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 11.209 1.548 2.307 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.712 2.271 2.651 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 9.933 0.609 2.919 1.00 0.00 H new ATOM 479 N LYS A 33 6.299 3.432 -0.443 1.00 0.00 N ATOM 480 CA LYS A 33 6.533 4.637 -1.224 1.00 0.00 C ATOM 481 C LYS A 33 7.394 4.332 -2.439 1.00 0.00 C ATOM 482 O LYS A 33 8.338 3.550 -2.358 1.00 0.00 O ATOM 483 CB LYS A 33 7.225 5.701 -0.375 1.00 0.00 C ATOM 484 CG LYS A 33 6.277 6.161 0.731 1.00 0.00 C ATOM 485 CD LYS A 33 6.835 7.412 1.415 1.00 0.00 C ATOM 486 CE LYS A 33 6.391 8.660 0.642 1.00 0.00 C ATOM 487 NZ LYS A 33 6.914 9.878 1.322 1.00 0.00 N ATOM 0 H LYS A 33 6.811 3.387 0.438 1.00 0.00 H new ATOM 0 HA LYS A 33 5.564 5.012 -1.555 1.00 0.00 H new ATOM 0 HB2 LYS A 33 8.140 5.298 0.059 1.00 0.00 H new ATOM 0 HB3 LYS A 33 7.514 6.548 -0.997 1.00 0.00 H new ATOM 0 HG2 LYS A 33 5.293 6.374 0.312 1.00 0.00 H new ATOM 0 HG3 LYS A 33 6.146 5.364 1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 33 6.482 7.464 2.445 1.00 0.00 H new ATOM 0 HD3 LYS A 33 7.923 7.363 1.454 1.00 0.00 H new ATOM 0 HE2 LYS A 33 6.760 8.616 -0.383 1.00 0.00 H new ATOM 0 HE3 LYS A 33 5.303 8.699 0.588 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 6.613 10.724 0.798 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 6.542 9.921 2.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 7.953 9.840 1.351 1.00 0.00 H new