USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 207 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 NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 31 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.0568 (180deg=-0.0568) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 168:sc= -0.0322 (180deg=-0.19) USER MOD Single : A 14 LYS NZ :NH3+ 134:sc= 0.407 (180deg=-0.023) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 THR OG1 : rot 59:sc= 1.12 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot -170:sc= -0.0419 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= -0.131 USER MOD Single : A 30 LYS NZ :NH3+ 169:sc= 1.28 (180deg=1.18) USER MOD Single : A 31 ASN : amide:sc= 0 K(o=0,f=0.71) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 4.213 3.258 3.551 1.00 0.00 N ATOM 2 CA GLY A 1 4.288 4.278 2.522 1.00 0.00 C ATOM 3 C GLY A 1 4.940 3.780 1.242 1.00 0.00 C ATOM 4 O GLY A 1 4.651 4.281 0.156 1.00 0.00 O ATOM 0 H2 GLY A 1 3.760 3.654 4.400 1.00 0.00 H new ATOM 0 HA2 GLY A 1 3.283 4.635 2.297 1.00 0.00 H new ATOM 0 HA3 GLY A 1 4.851 5.130 2.903 1.00 0.00 H new ATOM 8 N SER A 2 5.822 2.799 1.365 1.00 0.00 N ATOM 9 CA SER A 2 6.517 2.249 0.209 1.00 0.00 C ATOM 10 C SER A 2 5.699 1.144 -0.465 1.00 0.00 C ATOM 11 O SER A 2 5.738 -0.016 -0.050 1.00 0.00 O ATOM 12 CB SER A 2 7.885 1.716 0.635 1.00 0.00 C ATOM 13 OG SER A 2 8.658 2.737 1.238 1.00 0.00 O ATOM 0 H SER A 2 6.074 2.367 2.254 1.00 0.00 H new ATOM 0 HA SER A 2 6.651 3.048 -0.520 1.00 0.00 H new ATOM 0 HB2 SER A 2 7.756 0.890 1.335 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.412 1.320 -0.233 1.00 0.00 H new ATOM 0 HG SER A 2 9.528 2.374 1.505 1.00 0.00 H new ATOM 19 N ILE A 3 4.959 1.513 -1.504 1.00 0.00 N ATOM 20 CA ILE A 3 4.124 0.561 -2.242 1.00 0.00 C ATOM 21 C ILE A 3 4.953 -0.581 -2.856 1.00 0.00 C ATOM 22 O ILE A 3 4.662 -1.752 -2.608 1.00 0.00 O ATOM 23 CB ILE A 3 3.298 1.248 -3.366 1.00 0.00 C ATOM 24 CG1 ILE A 3 2.320 2.281 -2.794 1.00 0.00 C ATOM 25 CG2 ILE A 3 2.541 0.212 -4.184 1.00 0.00 C ATOM 26 CD1 ILE A 3 2.940 3.634 -2.518 1.00 0.00 C ATOM 0 H ILE A 3 4.918 2.468 -1.859 1.00 0.00 H new ATOM 0 HA ILE A 3 3.437 0.145 -1.506 1.00 0.00 H new ATOM 0 HB ILE A 3 4.001 1.770 -4.015 1.00 0.00 H new ATOM 0 HG12 ILE A 3 1.493 2.408 -3.493 1.00 0.00 H new ATOM 0 HG13 ILE A 3 1.898 1.891 -1.868 1.00 0.00 H new ATOM 0 HG21 ILE A 3 1.969 0.712 -4.965 1.00 0.00 H new ATOM 0 HG22 ILE A 3 3.249 -0.480 -4.639 1.00 0.00 H new ATOM 0 HG23 ILE A 3 1.862 -0.339 -3.534 1.00 0.00 H new ATOM 0 HD11 ILE A 3 2.182 4.306 -2.116 1.00 0.00 H new ATOM 0 HD12 ILE A 3 3.748 3.523 -1.795 1.00 0.00 H new ATOM 0 HD13 ILE A 3 3.337 4.048 -3.445 1.00 0.00 H new ATOM 38 N PRO A 4 5.992 -0.268 -3.670 1.00 0.00 N ATOM 39 CA PRO A 4 6.833 -1.292 -4.315 1.00 0.00 C ATOM 40 C PRO A 4 7.497 -2.243 -3.320 1.00 0.00 C ATOM 41 O PRO A 4 7.773 -3.394 -3.645 1.00 0.00 O ATOM 42 CB PRO A 4 7.899 -0.482 -5.067 1.00 0.00 C ATOM 43 CG PRO A 4 7.852 0.880 -4.467 1.00 0.00 C ATOM 44 CD PRO A 4 6.429 1.089 -4.046 1.00 0.00 C ATOM 0 HA PRO A 4 6.234 -1.936 -4.958 1.00 0.00 H new ATOM 0 HB2 PRO A 4 8.887 -0.929 -4.952 1.00 0.00 H new ATOM 0 HB3 PRO A 4 7.687 -0.449 -6.136 1.00 0.00 H new ATOM 0 HG2 PRO A 4 8.528 0.956 -3.615 1.00 0.00 H new ATOM 0 HG3 PRO A 4 8.162 1.636 -5.188 1.00 0.00 H new ATOM 0 HD2 PRO A 4 6.353 1.784 -3.209 1.00 0.00 H new ATOM 0 HD3 PRO A 4 5.824 1.498 -4.856 1.00 0.00 H new ATOM 52 N ALA A 5 7.755 -1.750 -2.116 1.00 0.00 N ATOM 53 CA ALA A 5 8.392 -2.557 -1.083 1.00 0.00 C ATOM 54 C ALA A 5 7.475 -3.680 -0.610 1.00 0.00 C ATOM 55 O ALA A 5 7.930 -4.786 -0.334 1.00 0.00 O ATOM 56 CB ALA A 5 8.809 -1.684 0.090 1.00 0.00 C ATOM 0 H ALA A 5 7.533 -0.796 -1.830 1.00 0.00 H new ATOM 0 HA ALA A 5 9.282 -3.013 -1.517 1.00 0.00 H new ATOM 0 HB1 ALA A 5 9.283 -2.302 0.853 1.00 0.00 H new ATOM 0 HB2 ALA A 5 9.514 -0.926 -0.253 1.00 0.00 H new ATOM 0 HB3 ALA A 5 7.930 -1.197 0.512 1.00 0.00 H new ATOM 62 N CYS A 6 6.184 -3.389 -0.507 1.00 0.00 N ATOM 63 CA CYS A 6 5.222 -4.387 -0.061 1.00 0.00 C ATOM 64 C CYS A 6 4.818 -5.312 -1.203 1.00 0.00 C ATOM 65 O CYS A 6 4.856 -6.534 -1.066 1.00 0.00 O ATOM 66 CB CYS A 6 3.981 -3.720 0.532 1.00 0.00 C ATOM 67 SG CYS A 6 2.866 -4.877 1.390 1.00 0.00 S ATOM 0 H CYS A 6 5.782 -2.477 -0.725 1.00 0.00 H new ATOM 0 HA CYS A 6 5.705 -4.984 0.713 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.295 -2.946 1.232 1.00 0.00 H new ATOM 0 HB3 CYS A 6 3.430 -3.223 -0.267 1.00 0.00 H new ATOM 72 N GLY A 7 4.418 -4.724 -2.328 1.00 0.00 N ATOM 73 CA GLY A 7 4.000 -5.515 -3.473 1.00 0.00 C ATOM 74 C GLY A 7 2.568 -6.015 -3.350 1.00 0.00 C ATOM 75 O GLY A 7 1.859 -6.131 -4.351 1.00 0.00 O ATOM 0 H GLY A 7 4.376 -3.714 -2.467 1.00 0.00 H new ATOM 0 HA2 GLY A 7 4.094 -4.915 -4.378 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.670 -6.368 -3.585 1.00 0.00 H new ATOM 79 N GLU A 8 2.156 -6.322 -2.123 1.00 0.00 N ATOM 80 CA GLU A 8 0.813 -6.826 -1.847 1.00 0.00 C ATOM 81 C GLU A 8 -0.255 -5.870 -2.375 1.00 0.00 C ATOM 82 O GLU A 8 -0.166 -4.654 -2.196 1.00 0.00 O ATOM 83 CB GLU A 8 0.627 -7.026 -0.342 1.00 0.00 C ATOM 84 CG GLU A 8 -0.621 -7.812 0.021 1.00 0.00 C ATOM 85 CD GLU A 8 -0.849 -7.885 1.516 1.00 0.00 C ATOM 86 OE1 GLU A 8 -1.259 -6.871 2.113 1.00 0.00 O ATOM 87 OE2 GLU A 8 -0.603 -8.954 2.105 1.00 0.00 O ATOM 0 H GLU A 8 2.742 -6.229 -1.293 1.00 0.00 H new ATOM 0 HA GLU A 8 0.701 -7.782 -2.358 1.00 0.00 H new ATOM 0 HB2 GLU A 8 1.500 -7.543 0.057 1.00 0.00 H new ATOM 0 HB3 GLU A 8 0.585 -6.051 0.143 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -1.487 -7.350 -0.453 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -0.539 -8.822 -0.380 1.00 0.00 H new ATOM 94 N SER A 9 -1.262 -6.428 -3.024 1.00 0.00 N ATOM 95 CA SER A 9 -2.347 -5.638 -3.574 1.00 0.00 C ATOM 96 C SER A 9 -3.544 -5.644 -2.626 1.00 0.00 C ATOM 97 O SER A 9 -3.993 -6.705 -2.191 1.00 0.00 O ATOM 98 CB SER A 9 -2.741 -6.202 -4.938 1.00 0.00 C ATOM 99 OG SER A 9 -1.594 -6.393 -5.750 1.00 0.00 O ATOM 0 H SER A 9 -1.350 -7.432 -3.183 1.00 0.00 H new ATOM 0 HA SER A 9 -2.017 -4.606 -3.694 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.263 -7.150 -4.808 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.434 -5.521 -5.433 1.00 0.00 H new ATOM 0 HG SER A 9 -1.865 -6.756 -6.619 1.00 0.00 H new ATOM 105 N CYS A 10 -4.061 -4.465 -2.310 1.00 0.00 N ATOM 106 CA CYS A 10 -5.206 -4.359 -1.419 1.00 0.00 C ATOM 107 C CYS A 10 -6.507 -4.417 -2.200 1.00 0.00 C ATOM 108 O CYS A 10 -6.671 -3.739 -3.214 1.00 0.00 O ATOM 109 CB CYS A 10 -5.146 -3.074 -0.586 1.00 0.00 C ATOM 110 SG CYS A 10 -4.809 -1.552 -1.531 1.00 0.00 S ATOM 0 H CYS A 10 -3.707 -3.573 -2.656 1.00 0.00 H new ATOM 0 HA CYS A 10 -5.170 -5.209 -0.737 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -6.094 -2.955 -0.062 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -4.374 -3.189 0.175 1.00 0.00 H new ATOM 115 N PHE A 11 -7.431 -5.231 -1.719 1.00 0.00 N ATOM 116 CA PHE A 11 -8.725 -5.376 -2.358 1.00 0.00 C ATOM 117 C PHE A 11 -9.778 -4.590 -1.590 1.00 0.00 C ATOM 118 O PHE A 11 -9.526 -3.477 -1.136 1.00 0.00 O ATOM 119 CB PHE A 11 -9.128 -6.852 -2.450 1.00 0.00 C ATOM 120 CG PHE A 11 -8.421 -7.608 -3.536 1.00 0.00 C ATOM 121 CD1 PHE A 11 -7.058 -7.844 -3.468 1.00 0.00 C ATOM 122 CD2 PHE A 11 -9.127 -8.078 -4.630 1.00 0.00 C ATOM 123 CE1 PHE A 11 -6.410 -8.537 -4.472 1.00 0.00 C ATOM 124 CE2 PHE A 11 -8.486 -8.773 -5.638 1.00 0.00 C ATOM 125 CZ PHE A 11 -7.125 -9.002 -5.559 1.00 0.00 C ATOM 0 H PHE A 11 -7.307 -5.804 -0.884 1.00 0.00 H new ATOM 0 HA PHE A 11 -8.653 -4.979 -3.371 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -8.925 -7.334 -1.494 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -10.203 -6.915 -2.617 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -6.495 -7.482 -2.620 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -10.190 -7.900 -4.697 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -5.347 -8.715 -4.407 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -9.047 -9.137 -6.486 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.621 -9.544 -6.346 1.00 0.00 H new ATOM 135 N LYS A 12 -10.952 -5.179 -1.434 1.00 0.00 N ATOM 136 CA LYS A 12 -12.038 -4.538 -0.712 1.00 0.00 C ATOM 137 C LYS A 12 -11.897 -4.775 0.789 1.00 0.00 C ATOM 138 O LYS A 12 -12.819 -5.266 1.441 1.00 0.00 O ATOM 139 CB LYS A 12 -13.388 -5.061 -1.213 1.00 0.00 C ATOM 140 CG LYS A 12 -13.580 -4.914 -2.717 1.00 0.00 C ATOM 141 CD LYS A 12 -13.412 -3.470 -3.162 1.00 0.00 C ATOM 142 CE LYS A 12 -13.619 -3.315 -4.661 1.00 0.00 C ATOM 143 NZ LYS A 12 -14.999 -3.688 -5.076 1.00 0.00 N ATOM 0 H LYS A 12 -11.178 -6.104 -1.800 1.00 0.00 H new ATOM 0 HA LYS A 12 -11.991 -3.464 -0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.483 -6.113 -0.944 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -14.188 -4.528 -0.699 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -12.860 -5.543 -3.240 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.573 -5.268 -2.994 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.124 -2.840 -2.629 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.415 -3.120 -2.894 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.420 -2.283 -4.949 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -12.900 -3.938 -5.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.162 -3.380 -6.056 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.113 -4.720 -5.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.687 -3.225 -4.448 1.00 0.00 H new ATOM 157 N GLY A 13 -10.738 -4.430 1.334 1.00 0.00 N ATOM 158 CA GLY A 13 -10.508 -4.616 2.748 1.00 0.00 C ATOM 159 C GLY A 13 -9.131 -4.159 3.182 1.00 0.00 C ATOM 160 O GLY A 13 -8.504 -3.332 2.525 1.00 0.00 O ATOM 0 H GLY A 13 -9.955 -4.025 0.820 1.00 0.00 H new ATOM 0 HA2 GLY A 13 -11.263 -4.066 3.310 1.00 0.00 H new ATOM 0 HA3 GLY A 13 -10.631 -5.670 2.996 1.00 0.00 H new ATOM 164 N LYS A 14 -8.667 -4.701 4.299 1.00 0.00 N ATOM 165 CA LYS A 14 -7.370 -4.359 4.849 1.00 0.00 C ATOM 166 C LYS A 14 -6.273 -5.248 4.268 1.00 0.00 C ATOM 167 O LYS A 14 -6.547 -6.365 3.808 1.00 0.00 O ATOM 168 CB LYS A 14 -7.426 -4.483 6.378 1.00 0.00 C ATOM 169 CG LYS A 14 -7.952 -5.829 6.870 1.00 0.00 C ATOM 170 CD LYS A 14 -6.872 -6.891 6.827 1.00 0.00 C ATOM 171 CE LYS A 14 -7.445 -8.297 6.744 1.00 0.00 C ATOM 172 NZ LYS A 14 -7.949 -8.602 5.375 1.00 0.00 N ATOM 0 H LYS A 14 -9.182 -5.390 4.847 1.00 0.00 H new ATOM 0 HA LYS A 14 -7.127 -3.331 4.579 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -6.426 -4.325 6.783 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -8.060 -3.689 6.774 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -8.323 -5.726 7.890 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -8.795 -6.140 6.253 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -6.226 -6.714 5.967 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -6.248 -6.808 7.717 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -6.678 -9.020 7.020 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -8.257 -8.403 7.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -7.616 -9.543 5.084 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -8.989 -8.588 5.377 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -7.594 -7.888 4.707 1.00 0.00 H new ATOM 186 N CYS A 15 -5.042 -4.757 4.318 1.00 0.00 N ATOM 187 CA CYS A 15 -3.884 -5.498 3.825 1.00 0.00 C ATOM 188 C CYS A 15 -3.582 -6.671 4.748 1.00 0.00 C ATOM 189 O CYS A 15 -3.935 -6.645 5.930 1.00 0.00 O ATOM 190 CB CYS A 15 -2.667 -4.575 3.730 1.00 0.00 C ATOM 191 SG CYS A 15 -2.929 -3.123 2.660 1.00 0.00 S ATOM 0 H CYS A 15 -4.816 -3.838 4.699 1.00 0.00 H new ATOM 0 HA CYS A 15 -4.110 -5.882 2.830 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -2.402 -4.234 4.731 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.818 -5.145 3.352 1.00 0.00 H new ATOM 196 N TYR A 16 -2.944 -7.697 4.215 1.00 0.00 N ATOM 197 CA TYR A 16 -2.610 -8.872 5.003 1.00 0.00 C ATOM 198 C TYR A 16 -1.219 -8.735 5.600 1.00 0.00 C ATOM 199 O TYR A 16 -0.999 -9.063 6.767 1.00 0.00 O ATOM 200 CB TYR A 16 -2.713 -10.143 4.155 1.00 0.00 C ATOM 201 CG TYR A 16 -4.132 -10.478 3.746 1.00 0.00 C ATOM 202 CD1 TYR A 16 -4.848 -9.648 2.892 1.00 0.00 C ATOM 203 CD2 TYR A 16 -4.762 -11.615 4.235 1.00 0.00 C ATOM 204 CE1 TYR A 16 -6.149 -9.940 2.539 1.00 0.00 C ATOM 205 CE2 TYR A 16 -6.063 -11.916 3.882 1.00 0.00 C ATOM 206 CZ TYR A 16 -6.751 -11.074 3.034 1.00 0.00 C ATOM 207 OH TYR A 16 -8.052 -11.360 2.694 1.00 0.00 O ATOM 0 H TYR A 16 -2.646 -7.742 3.240 1.00 0.00 H new ATOM 0 HA TYR A 16 -3.328 -8.952 5.819 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -2.103 -10.024 3.260 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.297 -10.980 4.716 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -4.378 -8.759 2.498 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.226 -12.274 4.902 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -6.693 -9.282 1.877 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.539 -12.806 4.268 1.00 0.00 H new ATOM 0 HH TYR A 16 -8.327 -12.196 3.126 1.00 0.00 H new ATOM 217 N THR A 17 -0.287 -8.248 4.796 1.00 0.00 N ATOM 218 CA THR A 17 1.082 -8.064 5.236 1.00 0.00 C ATOM 219 C THR A 17 1.189 -6.907 6.237 1.00 0.00 C ATOM 220 O THR A 17 0.933 -5.741 5.901 1.00 0.00 O ATOM 221 CB THR A 17 2.013 -7.808 4.035 1.00 0.00 C ATOM 222 OG1 THR A 17 1.901 -8.886 3.097 1.00 0.00 O ATOM 223 CG2 THR A 17 3.463 -7.677 4.482 1.00 0.00 C ATOM 0 H THR A 17 -0.458 -7.972 3.829 1.00 0.00 H new ATOM 0 HA THR A 17 1.395 -8.982 5.734 1.00 0.00 H new ATOM 0 HB THR A 17 1.710 -6.873 3.565 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.971 -8.963 2.797 1.00 0.00 H new ATOM 0 HG21 THR A 17 4.097 -7.497 3.614 1.00 0.00 H new ATOM 0 HG22 THR A 17 3.555 -6.843 5.178 1.00 0.00 H new ATOM 0 HG23 THR A 17 3.776 -8.597 4.975 1.00 0.00 H new ATOM 231 N PRO A 18 1.574 -7.217 7.489 1.00 0.00 N ATOM 232 CA PRO A 18 1.715 -6.216 8.544 1.00 0.00 C ATOM 233 C PRO A 18 2.654 -5.090 8.137 1.00 0.00 C ATOM 234 O PRO A 18 3.749 -5.329 7.615 1.00 0.00 O ATOM 235 CB PRO A 18 2.299 -6.997 9.721 1.00 0.00 C ATOM 236 CG PRO A 18 1.937 -8.419 9.460 1.00 0.00 C ATOM 237 CD PRO A 18 1.899 -8.573 7.965 1.00 0.00 C ATOM 0 HA PRO A 18 0.764 -5.736 8.775 1.00 0.00 H new ATOM 0 HB2 PRO A 18 3.380 -6.870 9.781 1.00 0.00 H new ATOM 0 HB3 PRO A 18 1.884 -6.652 10.668 1.00 0.00 H new ATOM 0 HG2 PRO A 18 2.669 -9.095 9.903 1.00 0.00 H new ATOM 0 HG3 PRO A 18 0.970 -8.662 9.901 1.00 0.00 H new ATOM 0 HD2 PRO A 18 2.856 -8.918 7.572 1.00 0.00 H new ATOM 0 HD3 PRO A 18 1.147 -9.298 7.655 1.00 0.00 H new ATOM 245 N GLY A 19 2.217 -3.866 8.362 1.00 0.00 N ATOM 246 CA GLY A 19 3.017 -2.719 8.000 1.00 0.00 C ATOM 247 C GLY A 19 2.545 -2.087 6.708 1.00 0.00 C ATOM 248 O GLY A 19 2.812 -0.914 6.452 1.00 0.00 O ATOM 0 H GLY A 19 1.319 -3.644 8.791 1.00 0.00 H new ATOM 0 HA2 GLY A 19 2.977 -1.981 8.801 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.059 -3.021 7.897 1.00 0.00 H new ATOM 252 N CYS A 20 1.845 -2.858 5.887 1.00 0.00 N ATOM 253 CA CYS A 20 1.343 -2.339 4.628 1.00 0.00 C ATOM 254 C CYS A 20 -0.059 -1.771 4.800 1.00 0.00 C ATOM 255 O CYS A 20 -0.871 -2.299 5.560 1.00 0.00 O ATOM 256 CB CYS A 20 1.334 -3.415 3.549 1.00 0.00 C ATOM 257 SG CYS A 20 2.924 -4.271 3.325 1.00 0.00 S ATOM 0 H CYS A 20 1.615 -3.835 6.070 1.00 0.00 H new ATOM 0 HA CYS A 20 2.015 -1.540 4.313 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.570 -4.153 3.795 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.044 -2.960 2.602 1.00 0.00 H new ATOM 262 N SER A 21 -0.332 -0.691 4.095 1.00 0.00 N ATOM 263 CA SER A 21 -1.626 -0.037 4.152 1.00 0.00 C ATOM 264 C SER A 21 -2.081 0.314 2.741 1.00 0.00 C ATOM 265 O SER A 21 -1.256 0.646 1.892 1.00 0.00 O ATOM 266 CB SER A 21 -1.538 1.222 5.015 1.00 0.00 C ATOM 267 OG SER A 21 -1.008 0.918 6.294 1.00 0.00 O ATOM 0 H SER A 21 0.335 -0.242 3.467 1.00 0.00 H new ATOM 0 HA SER A 21 -2.354 -0.712 4.601 1.00 0.00 H new ATOM 0 HB2 SER A 21 -0.909 1.963 4.522 1.00 0.00 H new ATOM 0 HB3 SER A 21 -2.528 1.665 5.122 1.00 0.00 H new ATOM 0 HG SER A 21 -0.958 1.737 6.830 1.00 0.00 H new ATOM 273 N CYS A 22 -3.380 0.223 2.488 1.00 0.00 N ATOM 274 CA CYS A 22 -3.932 0.522 1.167 1.00 0.00 C ATOM 275 C CYS A 22 -3.916 2.031 0.903 1.00 0.00 C ATOM 276 O CYS A 22 -4.961 2.669 0.804 1.00 0.00 O ATOM 277 CB CYS A 22 -5.357 -0.034 1.053 1.00 0.00 C ATOM 278 SG CYS A 22 -5.994 -0.152 -0.655 1.00 0.00 S ATOM 0 H CYS A 22 -4.075 -0.056 3.180 1.00 0.00 H new ATOM 0 HA CYS A 22 -3.310 0.041 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.383 -1.025 1.506 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -6.027 0.600 1.634 1.00 0.00 H new ATOM 283 N SER A 23 -2.712 2.590 0.812 1.00 0.00 N ATOM 284 CA SER A 23 -2.523 4.015 0.575 1.00 0.00 C ATOM 285 C SER A 23 -3.064 4.421 -0.794 1.00 0.00 C ATOM 286 O SER A 23 -3.456 5.569 -1.003 1.00 0.00 O ATOM 287 CB SER A 23 -1.037 4.363 0.693 1.00 0.00 C ATOM 288 OG SER A 23 -0.520 3.943 1.945 1.00 0.00 O ATOM 0 H SER A 23 -1.841 2.066 0.901 1.00 0.00 H new ATOM 0 HA SER A 23 -3.081 4.571 1.328 1.00 0.00 H new ATOM 0 HB2 SER A 23 -0.482 3.885 -0.114 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.901 5.439 0.580 1.00 0.00 H new ATOM 0 HG SER A 23 0.380 4.310 2.067 1.00 0.00 H new ATOM 294 N LYS A 24 -3.093 3.470 -1.716 1.00 0.00 N ATOM 295 CA LYS A 24 -3.602 3.717 -3.053 1.00 0.00 C ATOM 296 C LYS A 24 -4.105 2.417 -3.665 1.00 0.00 C ATOM 297 O LYS A 24 -3.327 1.519 -3.977 1.00 0.00 O ATOM 298 CB LYS A 24 -2.532 4.363 -3.945 1.00 0.00 C ATOM 299 CG LYS A 24 -1.196 3.634 -3.955 1.00 0.00 C ATOM 300 CD LYS A 24 -0.208 4.294 -4.904 1.00 0.00 C ATOM 301 CE LYS A 24 0.085 5.731 -4.501 1.00 0.00 C ATOM 302 NZ LYS A 24 1.039 6.388 -5.436 1.00 0.00 N ATOM 0 H LYS A 24 -2.768 2.516 -1.559 1.00 0.00 H new ATOM 0 HA LYS A 24 -4.434 4.417 -2.981 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -2.911 4.415 -4.966 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -2.370 5.388 -3.612 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -0.780 3.620 -2.947 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -1.349 2.596 -4.251 1.00 0.00 H new ATOM 0 HD2 LYS A 24 0.721 3.723 -4.917 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -0.609 4.275 -5.918 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -0.846 6.297 -4.475 1.00 0.00 H new ATOM 0 HE3 LYS A 24 0.496 5.748 -3.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 1.212 7.365 -5.126 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 1.937 5.863 -5.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 0.636 6.395 -6.395 1.00 0.00 H new ATOM 316 N TYR A 25 -5.415 2.332 -3.819 1.00 0.00 N ATOM 317 CA TYR A 25 -6.059 1.154 -4.382 1.00 0.00 C ATOM 318 C TYR A 25 -5.573 0.916 -5.812 1.00 0.00 C ATOM 319 O TYR A 25 -5.454 1.860 -6.593 1.00 0.00 O ATOM 320 CB TYR A 25 -7.581 1.353 -4.366 1.00 0.00 C ATOM 321 CG TYR A 25 -8.385 0.119 -4.715 1.00 0.00 C ATOM 322 CD1 TYR A 25 -8.424 -0.975 -3.860 1.00 0.00 C ATOM 323 CD2 TYR A 25 -9.105 0.050 -5.901 1.00 0.00 C ATOM 324 CE1 TYR A 25 -9.157 -2.102 -4.178 1.00 0.00 C ATOM 325 CE2 TYR A 25 -9.840 -1.075 -6.224 1.00 0.00 C ATOM 326 CZ TYR A 25 -9.862 -2.148 -5.360 1.00 0.00 C ATOM 327 OH TYR A 25 -10.593 -3.272 -5.680 1.00 0.00 O ATOM 0 H TYR A 25 -6.063 3.075 -3.558 1.00 0.00 H new ATOM 0 HA TYR A 25 -5.801 0.281 -3.782 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -7.878 1.695 -3.375 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -7.837 2.147 -5.067 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.873 -0.944 -2.932 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.090 0.889 -6.581 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -9.177 -2.944 -3.502 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.395 -1.113 -7.150 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.031 -3.141 -6.547 1.00 0.00 H new ATOM 337 N PRO A 26 -5.268 -0.342 -6.174 1.00 0.00 N ATOM 338 CA PRO A 26 -5.382 -1.506 -5.310 1.00 0.00 C ATOM 339 C PRO A 26 -4.030 -2.029 -4.806 1.00 0.00 C ATOM 340 O PRO A 26 -3.752 -3.221 -4.906 1.00 0.00 O ATOM 341 CB PRO A 26 -5.991 -2.510 -6.289 1.00 0.00 C ATOM 342 CG PRO A 26 -5.409 -2.143 -7.630 1.00 0.00 C ATOM 343 CD PRO A 26 -4.801 -0.760 -7.494 1.00 0.00 C ATOM 0 HA PRO A 26 -5.946 -1.308 -4.399 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -5.737 -3.534 -6.015 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -7.079 -2.443 -6.298 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -4.653 -2.867 -7.932 1.00 0.00 H new ATOM 0 HG3 PRO A 26 -6.181 -2.149 -8.399 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -3.713 -0.787 -7.550 1.00 0.00 H new ATOM 0 HD3 PRO A 26 -5.144 -0.086 -8.279 1.00 0.00 H new ATOM 351 N LEU A 27 -3.180 -1.152 -4.288 1.00 0.00 N ATOM 352 CA LEU A 27 -1.870 -1.577 -3.810 1.00 0.00 C ATOM 353 C LEU A 27 -1.590 -1.156 -2.375 1.00 0.00 C ATOM 354 O LEU A 27 -1.858 -0.024 -1.965 1.00 0.00 O ATOM 355 CB LEU A 27 -0.783 -1.033 -4.725 1.00 0.00 C ATOM 356 CG LEU A 27 -0.808 -1.625 -6.124 1.00 0.00 C ATOM 357 CD1 LEU A 27 -0.056 -0.735 -7.102 1.00 0.00 C ATOM 358 CD2 LEU A 27 -0.219 -3.027 -6.117 1.00 0.00 C ATOM 0 H LEU A 27 -3.370 -0.155 -4.189 1.00 0.00 H new ATOM 0 HA LEU A 27 -1.870 -2.667 -3.826 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -0.889 0.049 -4.796 1.00 0.00 H new ATOM 0 HB3 LEU A 27 0.190 -1.229 -4.275 1.00 0.00 H new ATOM 0 HG LEU A 27 -1.846 -1.686 -6.451 1.00 0.00 H new ATOM 0 HD11 LEU A 27 -0.088 -1.179 -8.097 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.522 0.250 -7.130 1.00 0.00 H new ATOM 0 HD13 LEU A 27 0.981 -0.637 -6.781 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.244 -3.437 -7.127 1.00 0.00 H new ATOM 0 HD22 LEU A 27 0.813 -2.987 -5.767 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -0.803 -3.664 -5.452 1.00 0.00 H new ATOM 370 N CYS A 28 -1.023 -2.087 -1.631 1.00 0.00 N ATOM 371 CA CYS A 28 -0.661 -1.857 -0.243 1.00 0.00 C ATOM 372 C CYS A 28 0.746 -1.283 -0.148 1.00 0.00 C ATOM 373 O CYS A 28 1.699 -1.836 -0.698 1.00 0.00 O ATOM 374 CB CYS A 28 -0.734 -3.157 0.562 1.00 0.00 C ATOM 375 SG CYS A 28 -2.421 -3.788 0.810 1.00 0.00 S ATOM 0 H CYS A 28 -0.800 -3.023 -1.970 1.00 0.00 H new ATOM 0 HA CYS A 28 -1.372 -1.143 0.173 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.144 -3.920 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -0.272 -2.994 1.536 1.00 0.00 H new ATOM 380 N ALA A 29 0.870 -0.176 0.558 1.00 0.00 N ATOM 381 CA ALA A 29 2.149 0.474 0.741 1.00 0.00 C ATOM 382 C ALA A 29 2.783 0.038 2.052 1.00 0.00 C ATOM 383 O ALA A 29 2.179 0.175 3.115 1.00 0.00 O ATOM 384 CB ALA A 29 1.974 1.982 0.716 1.00 0.00 C ATOM 0 H ALA A 29 0.091 0.294 1.018 1.00 0.00 H new ATOM 0 HA ALA A 29 2.810 0.182 -0.075 1.00 0.00 H new ATOM 0 HB1 ALA A 29 2.942 2.463 0.855 1.00 0.00 H new ATOM 0 HB2 ALA A 29 1.553 2.284 -0.243 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.301 2.284 1.519 1.00 0.00 H new ATOM 390 N LYS A 30 4.003 -0.465 1.976 1.00 0.00 N ATOM 391 CA LYS A 30 4.730 -0.897 3.158 1.00 0.00 C ATOM 392 C LYS A 30 5.298 0.329 3.849 1.00 0.00 C ATOM 393 O LYS A 30 6.374 0.807 3.488 1.00 0.00 O ATOM 394 CB LYS A 30 5.850 -1.863 2.765 1.00 0.00 C ATOM 395 CG LYS A 30 6.605 -2.462 3.941 1.00 0.00 C ATOM 396 CD LYS A 30 5.819 -3.591 4.580 1.00 0.00 C ATOM 397 CE LYS A 30 6.608 -4.274 5.680 1.00 0.00 C ATOM 398 NZ LYS A 30 5.959 -5.540 6.116 1.00 0.00 N ATOM 0 H LYS A 30 4.514 -0.585 1.102 1.00 0.00 H new ATOM 0 HA LYS A 30 4.059 -1.422 3.839 1.00 0.00 H new ATOM 0 HB2 LYS A 30 5.424 -2.672 2.172 1.00 0.00 H new ATOM 0 HB3 LYS A 30 6.558 -1.338 2.124 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.572 -2.834 3.604 1.00 0.00 H new ATOM 0 HG3 LYS A 30 6.802 -1.688 4.682 1.00 0.00 H new ATOM 0 HD2 LYS A 30 4.888 -3.199 4.990 1.00 0.00 H new ATOM 0 HD3 LYS A 30 5.549 -4.323 3.818 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.617 -4.485 5.327 1.00 0.00 H new ATOM 0 HE3 LYS A 30 6.703 -3.601 6.532 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.611 -6.071 6.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 5.090 -5.321 6.643 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 5.722 -6.114 5.282 1.00 0.00 H new ATOM 412 N ASN A 31 4.539 0.855 4.803 1.00 0.00 N ATOM 413 CA ASN A 31 4.921 2.063 5.527 1.00 0.00 C ATOM 414 C ASN A 31 5.118 3.199 4.523 1.00 0.00 C ATOM 415 O ASN A 31 6.063 3.979 4.604 1.00 0.00 O ATOM 416 CB ASN A 31 6.193 1.836 6.360 1.00 0.00 C ATOM 417 CG ASN A 31 6.305 2.791 7.541 1.00 0.00 C ATOM 418 OD1 ASN A 31 6.279 4.008 7.388 1.00 0.00 O ATOM 419 ND2 ASN A 31 6.436 2.236 8.738 1.00 0.00 N ATOM 0 H ASN A 31 3.646 0.459 5.096 1.00 0.00 H new ATOM 0 HA ASN A 31 4.127 2.329 6.225 1.00 0.00 H new ATOM 0 HB2 ASN A 31 6.203 0.810 6.727 1.00 0.00 H new ATOM 0 HB3 ASN A 31 7.067 1.954 5.719 1.00 0.00 H new ATOM 0 HD21 ASN A 31 6.519 2.825 9.567 1.00 0.00 H new ATOM 0 HD22 ASN A 31 6.454 1.220 8.830 1.00 0.00 H new