USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 333 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00575) USER MOD Single : A 23 THR OG1 : rot -73:sc= 0.16 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.2! C(o=-2.2!,f=-5!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.44) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -115:sc= 1.12 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.25) USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -5.834 -27.811 -2.726 1.00 0.00 N ATOM 2 CA GLY A 1 -5.952 -26.472 -3.272 1.00 0.00 C ATOM 3 C GLY A 1 -7.307 -25.851 -2.996 1.00 0.00 C ATOM 4 O GLY A 1 -8.290 -26.168 -3.665 1.00 0.00 O ATOM 0 H1 GLY A 1 -4.890 -28.192 -2.941 1.00 0.00 H new ATOM 0 H2 GLY A 1 -5.967 -27.779 -1.695 1.00 0.00 H new ATOM 0 H3 GLY A 1 -6.559 -28.424 -3.150 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -5.173 -25.840 -2.847 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -5.784 -26.506 -4.348 1.00 0.00 H new ATOM 8 N SER A 2 -7.359 -24.963 -2.008 1.00 0.00 N ATOM 9 CA SER A 2 -8.605 -24.300 -1.642 1.00 0.00 C ATOM 10 C SER A 2 -8.560 -22.819 -2.006 1.00 0.00 C ATOM 11 O SER A 2 -7.808 -22.046 -1.413 1.00 0.00 O ATOM 12 CB SER A 2 -8.872 -24.461 -0.144 1.00 0.00 C ATOM 13 OG SER A 2 -10.122 -23.898 0.215 1.00 0.00 O ATOM 0 H SER A 2 -6.553 -24.686 -1.447 1.00 0.00 H new ATOM 0 HA SER A 2 -9.415 -24.769 -2.201 1.00 0.00 H new ATOM 0 HB2 SER A 2 -8.857 -25.519 0.120 1.00 0.00 H new ATOM 0 HB3 SER A 2 -8.076 -23.979 0.424 1.00 0.00 H new ATOM 0 HG SER A 2 -10.269 -24.015 1.177 1.00 0.00 H new ATOM 19 N SER A 3 -9.370 -22.432 -2.986 1.00 0.00 N ATOM 20 CA SER A 3 -9.421 -21.045 -3.433 1.00 0.00 C ATOM 21 C SER A 3 -10.839 -20.657 -3.842 1.00 0.00 C ATOM 22 O SER A 3 -11.598 -21.482 -4.350 1.00 0.00 O ATOM 23 CB SER A 3 -8.463 -20.830 -4.606 1.00 0.00 C ATOM 24 OG SER A 3 -8.396 -19.461 -4.965 1.00 0.00 O ATOM 0 H SER A 3 -10.000 -23.060 -3.486 1.00 0.00 H new ATOM 0 HA SER A 3 -9.115 -20.410 -2.602 1.00 0.00 H new ATOM 0 HB2 SER A 3 -7.469 -21.188 -4.338 1.00 0.00 H new ATOM 0 HB3 SER A 3 -8.794 -21.418 -5.462 1.00 0.00 H new ATOM 0 HG SER A 3 -7.776 -19.350 -5.716 1.00 0.00 H new ATOM 30 N GLY A 4 -11.189 -19.395 -3.615 1.00 0.00 N ATOM 31 CA GLY A 4 -12.514 -18.918 -3.965 1.00 0.00 C ATOM 32 C GLY A 4 -12.730 -17.468 -3.581 1.00 0.00 C ATOM 33 O GLY A 4 -13.070 -17.166 -2.437 1.00 0.00 O ATOM 0 H GLY A 4 -10.578 -18.694 -3.195 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -12.666 -19.033 -5.038 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -13.262 -19.537 -3.469 1.00 0.00 H new ATOM 37 N SER A 5 -12.528 -16.568 -4.538 1.00 0.00 N ATOM 38 CA SER A 5 -12.697 -15.140 -4.292 1.00 0.00 C ATOM 39 C SER A 5 -13.674 -14.529 -5.292 1.00 0.00 C ATOM 40 O SER A 5 -13.578 -14.767 -6.496 1.00 0.00 O ATOM 41 CB SER A 5 -11.348 -14.424 -4.376 1.00 0.00 C ATOM 42 OG SER A 5 -10.502 -14.801 -3.304 1.00 0.00 O ATOM 0 H SER A 5 -12.247 -16.802 -5.490 1.00 0.00 H new ATOM 0 HA SER A 5 -13.105 -15.014 -3.289 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.866 -14.661 -5.324 1.00 0.00 H new ATOM 0 HB3 SER A 5 -11.504 -13.345 -4.358 1.00 0.00 H new ATOM 0 HG SER A 5 -9.646 -14.331 -3.382 1.00 0.00 H new ATOM 48 N SER A 6 -14.615 -13.739 -4.783 1.00 0.00 N ATOM 49 CA SER A 6 -15.612 -13.096 -5.630 1.00 0.00 C ATOM 50 C SER A 6 -15.589 -11.582 -5.442 1.00 0.00 C ATOM 51 O SER A 6 -16.309 -11.038 -4.606 1.00 0.00 O ATOM 52 CB SER A 6 -17.007 -13.639 -5.314 1.00 0.00 C ATOM 53 OG SER A 6 -17.862 -13.536 -6.440 1.00 0.00 O ATOM 0 H SER A 6 -14.707 -13.529 -3.789 1.00 0.00 H new ATOM 0 HA SER A 6 -15.369 -13.320 -6.669 1.00 0.00 H new ATOM 0 HB2 SER A 6 -16.933 -14.681 -5.004 1.00 0.00 H new ATOM 0 HB3 SER A 6 -17.435 -13.087 -4.477 1.00 0.00 H new ATOM 0 HG SER A 6 -18.747 -13.891 -6.213 1.00 0.00 H new ATOM 59 N GLY A 7 -14.755 -10.907 -6.227 1.00 0.00 N ATOM 60 CA GLY A 7 -14.653 -9.462 -6.132 1.00 0.00 C ATOM 61 C GLY A 7 -14.784 -8.964 -4.707 1.00 0.00 C ATOM 62 O GLY A 7 -15.725 -8.241 -4.377 1.00 0.00 O ATOM 0 H GLY A 7 -14.148 -11.335 -6.927 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -13.694 -9.141 -6.539 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -15.429 -9.005 -6.746 1.00 0.00 H new ATOM 66 N THR A 8 -13.839 -9.352 -3.856 1.00 0.00 N ATOM 67 CA THR A 8 -13.854 -8.943 -2.458 1.00 0.00 C ATOM 68 C THR A 8 -12.714 -7.976 -2.155 1.00 0.00 C ATOM 69 O THR A 8 -11.544 -8.354 -2.180 1.00 0.00 O ATOM 70 CB THR A 8 -13.746 -10.157 -1.516 1.00 0.00 C ATOM 71 OG1 THR A 8 -13.797 -9.725 -0.152 1.00 0.00 O ATOM 72 CG2 THR A 8 -12.453 -10.920 -1.763 1.00 0.00 C ATOM 0 H THR A 8 -13.053 -9.950 -4.112 1.00 0.00 H new ATOM 0 HA THR A 8 -14.807 -8.442 -2.286 1.00 0.00 H new ATOM 0 HB THR A 8 -14.586 -10.821 -1.718 1.00 0.00 H new ATOM 0 HG1 THR A 8 -13.729 -10.503 0.440 1.00 0.00 H new ATOM 0 HG21 THR A 8 -12.399 -11.773 -1.086 1.00 0.00 H new ATOM 0 HG22 THR A 8 -12.430 -11.273 -2.794 1.00 0.00 H new ATOM 0 HG23 THR A 8 -11.603 -10.262 -1.586 1.00 0.00 H new ATOM 80 N GLY A 9 -13.065 -6.726 -1.869 1.00 0.00 N ATOM 81 CA GLY A 9 -12.059 -5.725 -1.565 1.00 0.00 C ATOM 82 C GLY A 9 -12.421 -4.356 -2.107 1.00 0.00 C ATOM 83 O GLY A 9 -12.572 -4.181 -3.316 1.00 0.00 O ATOM 0 H GLY A 9 -14.027 -6.389 -1.842 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -11.929 -5.662 -0.485 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -11.102 -6.037 -1.984 1.00 0.00 H new ATOM 87 N GLU A 10 -12.562 -3.385 -1.211 1.00 0.00 N ATOM 88 CA GLU A 10 -12.911 -2.026 -1.607 1.00 0.00 C ATOM 89 C GLU A 10 -11.659 -1.212 -1.922 1.00 0.00 C ATOM 90 O GLU A 10 -11.525 -0.066 -1.493 1.00 0.00 O ATOM 91 CB GLU A 10 -13.715 -1.339 -0.501 1.00 0.00 C ATOM 92 CG GLU A 10 -15.207 -1.615 -0.571 1.00 0.00 C ATOM 93 CD GLU A 10 -15.987 -0.881 0.503 1.00 0.00 C ATOM 94 OE1 GLU A 10 -15.511 -0.834 1.656 1.00 0.00 O ATOM 95 OE2 GLU A 10 -17.074 -0.353 0.188 1.00 0.00 O ATOM 0 H GLU A 10 -12.440 -3.514 -0.207 1.00 0.00 H new ATOM 0 HA GLU A 10 -13.522 -2.083 -2.508 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -13.339 -1.668 0.468 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -13.550 -0.263 -0.559 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -15.581 -1.321 -1.552 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -15.380 -2.687 -0.472 1.00 0.00 H new ATOM 102 N LYS A 11 -10.744 -1.814 -2.674 1.00 0.00 N ATOM 103 CA LYS A 11 -9.502 -1.147 -3.049 1.00 0.00 C ATOM 104 C LYS A 11 -9.245 -1.278 -4.546 1.00 0.00 C ATOM 105 O LYS A 11 -8.389 -2.044 -4.989 1.00 0.00 O ATOM 106 CB LYS A 11 -8.327 -1.735 -2.265 1.00 0.00 C ATOM 107 CG LYS A 11 -8.257 -3.252 -2.322 1.00 0.00 C ATOM 108 CD LYS A 11 -9.098 -3.890 -1.229 1.00 0.00 C ATOM 109 CE LYS A 11 -8.408 -3.811 0.124 1.00 0.00 C ATOM 110 NZ LYS A 11 -7.405 -4.898 0.300 1.00 0.00 N ATOM 0 H LYS A 11 -10.839 -2.763 -3.036 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.599 -0.089 -2.807 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.397 -1.322 -2.656 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.403 -1.422 -1.224 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.603 -3.597 -3.297 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.221 -3.574 -2.219 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.065 -3.391 -1.175 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.291 -4.933 -1.480 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.916 -2.843 0.225 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -9.154 -3.874 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.957 -4.809 1.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.878 -5.822 0.229 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.679 -4.823 -0.441 1.00 0.00 H new ATOM 124 N PRO A 12 -10.001 -0.511 -5.347 1.00 0.00 N ATOM 125 CA PRO A 12 -9.871 -0.523 -6.807 1.00 0.00 C ATOM 126 C PRO A 12 -8.563 0.105 -7.277 1.00 0.00 C ATOM 127 O PRO A 12 -8.114 -0.138 -8.398 1.00 0.00 O ATOM 128 CB PRO A 12 -11.065 0.313 -7.276 1.00 0.00 C ATOM 129 CG PRO A 12 -11.374 1.210 -6.127 1.00 0.00 C ATOM 130 CD PRO A 12 -11.040 0.425 -4.888 1.00 0.00 C ATOM 0 HA PRO A 12 -9.860 -1.537 -7.207 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.820 0.886 -8.171 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.917 -0.319 -7.525 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.787 2.127 -6.178 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.424 1.503 -6.132 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.675 1.071 -4.089 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.911 -0.101 -4.499 1.00 0.00 H new ATOM 138 N TYR A 13 -7.957 0.913 -6.415 1.00 0.00 N ATOM 139 CA TYR A 13 -6.701 1.577 -6.744 1.00 0.00 C ATOM 140 C TYR A 13 -5.517 0.839 -6.127 1.00 0.00 C ATOM 141 O TYR A 13 -5.560 0.437 -4.964 1.00 0.00 O ATOM 142 CB TYR A 13 -6.723 3.027 -6.256 1.00 0.00 C ATOM 143 CG TYR A 13 -7.986 3.771 -6.628 1.00 0.00 C ATOM 144 CD1 TYR A 13 -9.110 3.724 -5.812 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.055 4.521 -7.795 1.00 0.00 C ATOM 146 CE1 TYR A 13 -10.265 4.402 -6.148 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.206 5.203 -8.139 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.308 5.141 -7.312 1.00 0.00 C ATOM 149 OH TYR A 13 -11.457 5.818 -7.652 1.00 0.00 O ATOM 0 H TYR A 13 -8.315 1.124 -5.483 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.587 1.567 -7.828 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.610 3.039 -5.172 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.864 3.555 -6.672 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -9.080 3.147 -4.899 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.194 4.572 -8.445 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -11.130 4.354 -5.503 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.243 5.781 -9.050 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.320 6.290 -8.500 1.00 0.00 H new ATOM 159 N ILE A 14 -4.460 0.667 -6.914 1.00 0.00 N ATOM 160 CA ILE A 14 -3.263 -0.021 -6.446 1.00 0.00 C ATOM 161 C ILE A 14 -2.005 0.596 -7.048 1.00 0.00 C ATOM 162 O ILE A 14 -1.859 0.671 -8.268 1.00 0.00 O ATOM 163 CB ILE A 14 -3.303 -1.521 -6.793 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.537 -2.177 -6.171 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.033 -2.209 -6.315 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.777 -3.591 -6.654 1.00 0.00 C ATOM 0 H ILE A 14 -4.408 0.995 -7.879 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.237 0.091 -5.362 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.365 -1.627 -7.876 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.426 -2.186 -5.087 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -5.414 -1.570 -6.397 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.076 -3.268 -6.567 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.169 -1.755 -6.800 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.943 -2.097 -5.235 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.668 -3.994 -6.172 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -4.920 -3.587 -7.735 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -3.917 -4.212 -6.404 1.00 0.00 H new ATOM 178 N CYS A 15 -1.096 1.035 -6.183 1.00 0.00 N ATOM 179 CA CYS A 15 0.152 1.643 -6.628 1.00 0.00 C ATOM 180 C CYS A 15 1.029 0.623 -7.347 1.00 0.00 C ATOM 181 O CYS A 15 1.649 -0.233 -6.716 1.00 0.00 O ATOM 182 CB CYS A 15 0.909 2.233 -5.436 1.00 0.00 C ATOM 183 SG CYS A 15 2.437 3.114 -5.888 1.00 0.00 S ATOM 0 H CYS A 15 -1.201 0.981 -5.170 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.092 2.443 -7.328 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.250 2.920 -4.905 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.157 1.429 -4.743 1.00 0.00 H new ATOM 188 N ALA A 16 1.075 0.720 -8.672 1.00 0.00 N ATOM 189 CA ALA A 16 1.877 -0.193 -9.477 1.00 0.00 C ATOM 190 C ALA A 16 3.365 0.000 -9.207 1.00 0.00 C ATOM 191 O ALA A 16 4.118 -0.969 -9.113 1.00 0.00 O ATOM 192 CB ALA A 16 1.577 0.006 -10.956 1.00 0.00 C ATOM 0 H ALA A 16 0.566 1.421 -9.210 1.00 0.00 H new ATOM 0 HA ALA A 16 1.613 -1.213 -9.197 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.183 -0.682 -11.546 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.521 -0.189 -11.142 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.812 1.032 -11.240 1.00 0.00 H new ATOM 198 N GLU A 17 3.782 1.256 -9.083 1.00 0.00 N ATOM 199 CA GLU A 17 5.181 1.575 -8.825 1.00 0.00 C ATOM 200 C GLU A 17 5.819 0.528 -7.916 1.00 0.00 C ATOM 201 O GLU A 17 6.833 -0.078 -8.263 1.00 0.00 O ATOM 202 CB GLU A 17 5.303 2.961 -8.189 1.00 0.00 C ATOM 203 CG GLU A 17 5.323 4.095 -9.200 1.00 0.00 C ATOM 204 CD GLU A 17 6.048 5.323 -8.685 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.264 5.226 -8.419 1.00 0.00 O ATOM 206 OE2 GLU A 17 5.399 6.381 -8.547 1.00 0.00 O ATOM 0 H GLU A 17 3.171 2.069 -9.157 1.00 0.00 H new ATOM 0 HA GLU A 17 5.709 1.574 -9.779 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.469 3.111 -7.503 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.216 3.000 -7.594 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.804 3.752 -10.116 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.299 4.364 -9.459 1.00 0.00 H new ATOM 213 N CYS A 18 5.216 0.320 -6.750 1.00 0.00 N ATOM 214 CA CYS A 18 5.724 -0.652 -5.789 1.00 0.00 C ATOM 215 C CYS A 18 4.773 -1.839 -5.663 1.00 0.00 C ATOM 216 O CYS A 18 5.190 -2.994 -5.742 1.00 0.00 O ATOM 217 CB CYS A 18 5.920 0.006 -4.422 1.00 0.00 C ATOM 218 SG CYS A 18 4.437 0.848 -3.782 1.00 0.00 S ATOM 0 H CYS A 18 4.375 0.812 -6.448 1.00 0.00 H new ATOM 0 HA CYS A 18 6.686 -1.016 -6.151 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.230 -0.755 -3.706 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.733 0.728 -4.492 1.00 0.00 H new ATOM 223 N GLY A 19 3.491 -1.545 -5.466 1.00 0.00 N ATOM 224 CA GLY A 19 2.501 -2.598 -5.332 1.00 0.00 C ATOM 225 C GLY A 19 1.643 -2.432 -4.093 1.00 0.00 C ATOM 226 O GLY A 19 1.409 -3.391 -3.357 1.00 0.00 O ATOM 0 H GLY A 19 3.121 -0.597 -5.397 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.862 -2.606 -6.215 1.00 0.00 H new ATOM 0 HA3 GLY A 19 3.005 -3.564 -5.295 1.00 0.00 H new ATOM 230 N LYS A 20 1.172 -1.212 -3.861 1.00 0.00 N ATOM 231 CA LYS A 20 0.335 -0.922 -2.703 1.00 0.00 C ATOM 232 C LYS A 20 -1.137 -0.856 -3.098 1.00 0.00 C ATOM 233 O LYS A 20 -1.467 -0.660 -4.268 1.00 0.00 O ATOM 234 CB LYS A 20 0.760 0.400 -2.058 1.00 0.00 C ATOM 235 CG LYS A 20 0.514 0.453 -0.560 1.00 0.00 C ATOM 236 CD LYS A 20 1.703 -0.083 0.219 1.00 0.00 C ATOM 237 CE LYS A 20 1.429 -0.093 1.716 1.00 0.00 C ATOM 238 NZ LYS A 20 0.500 -1.191 2.102 1.00 0.00 N ATOM 0 H LYS A 20 1.356 -0.407 -4.460 1.00 0.00 H new ATOM 0 HA LYS A 20 0.464 -1.729 -1.982 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.821 0.564 -2.250 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.220 1.218 -2.536 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.314 1.481 -0.259 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -0.375 -0.129 -0.315 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.934 -1.094 -0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.581 0.529 0.013 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.369 -0.205 2.257 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.003 0.865 2.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 0.365 -1.185 3.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.417 -1.051 1.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.902 -2.105 1.811 1.00 0.00 H new ATOM 252 N ALA A 21 -2.017 -1.020 -2.116 1.00 0.00 N ATOM 253 CA ALA A 21 -3.453 -0.975 -2.361 1.00 0.00 C ATOM 254 C ALA A 21 -4.118 0.121 -1.535 1.00 0.00 C ATOM 255 O ALA A 21 -3.692 0.414 -0.418 1.00 0.00 O ATOM 256 CB ALA A 21 -4.083 -2.326 -2.054 1.00 0.00 C ATOM 0 H ALA A 21 -1.760 -1.185 -1.143 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.609 -0.744 -3.415 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.156 -2.278 -2.241 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.637 -3.089 -2.692 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.908 -2.580 -1.008 1.00 0.00 H new ATOM 262 N PHE A 22 -5.163 0.723 -2.092 1.00 0.00 N ATOM 263 CA PHE A 22 -5.886 1.789 -1.406 1.00 0.00 C ATOM 264 C PHE A 22 -7.356 1.798 -1.814 1.00 0.00 C ATOM 265 O PHE A 22 -7.727 1.265 -2.860 1.00 0.00 O ATOM 266 CB PHE A 22 -5.251 3.146 -1.717 1.00 0.00 C ATOM 267 CG PHE A 22 -3.797 3.226 -1.346 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.415 3.446 -0.033 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.814 3.083 -2.312 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.078 3.521 0.311 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.476 3.155 -1.973 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.108 3.376 -0.661 1.00 0.00 C ATOM 0 H PHE A 22 -5.529 0.492 -3.016 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.825 1.604 -0.334 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.358 3.353 -2.782 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.797 3.925 -1.184 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.170 3.560 0.731 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.096 2.914 -3.341 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.793 3.693 1.338 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.719 3.038 -2.734 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.063 3.435 -0.395 1.00 0.00 H new ATOM 282 N THR A 23 -8.192 2.407 -0.978 1.00 0.00 N ATOM 283 CA THR A 23 -9.622 2.484 -1.248 1.00 0.00 C ATOM 284 C THR A 23 -9.984 3.805 -1.918 1.00 0.00 C ATOM 285 O THR A 23 -10.599 3.823 -2.985 1.00 0.00 O ATOM 286 CB THR A 23 -10.447 2.333 0.044 1.00 0.00 C ATOM 287 OG1 THR A 23 -10.028 1.165 0.759 1.00 0.00 O ATOM 288 CG2 THR A 23 -11.932 2.236 -0.271 1.00 0.00 C ATOM 0 H THR A 23 -7.903 2.854 -0.108 1.00 0.00 H new ATOM 0 HA THR A 23 -9.862 1.661 -1.921 1.00 0.00 H new ATOM 0 HB THR A 23 -10.280 3.216 0.661 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.342 0.364 0.290 1.00 0.00 H new ATOM 0 HG21 THR A 23 -12.495 2.130 0.657 1.00 0.00 H new ATOM 0 HG22 THR A 23 -12.254 3.139 -0.789 1.00 0.00 H new ATOM 0 HG23 THR A 23 -12.113 1.369 -0.906 1.00 0.00 H new ATOM 296 N ILE A 24 -9.599 4.908 -1.285 1.00 0.00 N ATOM 297 CA ILE A 24 -9.883 6.234 -1.822 1.00 0.00 C ATOM 298 C ILE A 24 -8.756 6.711 -2.732 1.00 0.00 C ATOM 299 O ILE A 24 -7.594 6.758 -2.326 1.00 0.00 O ATOM 300 CB ILE A 24 -10.089 7.264 -0.696 1.00 0.00 C ATOM 301 CG1 ILE A 24 -11.002 6.690 0.390 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.670 8.553 -1.257 1.00 0.00 C ATOM 303 CD1 ILE A 24 -11.025 7.515 1.658 1.00 0.00 C ATOM 0 H ILE A 24 -9.090 4.910 -0.401 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.803 6.151 -2.400 1.00 0.00 H new ATOM 0 HB ILE A 24 -9.121 7.489 -0.249 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -12.016 6.613 -0.002 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.676 5.678 0.630 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.810 9.271 -0.449 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.986 8.968 -1.997 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.631 8.345 -1.727 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.692 7.049 2.383 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -10.019 7.571 2.074 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.380 8.520 1.432 1.00 0.00 H new ATOM 315 N ARG A 25 -9.108 7.065 -3.964 1.00 0.00 N ATOM 316 CA ARG A 25 -8.126 7.539 -4.932 1.00 0.00 C ATOM 317 C ARG A 25 -7.123 8.481 -4.272 1.00 0.00 C ATOM 318 O ARG A 25 -5.944 8.494 -4.625 1.00 0.00 O ATOM 319 CB ARG A 25 -8.825 8.252 -6.091 1.00 0.00 C ATOM 320 CG ARG A 25 -7.865 8.907 -7.071 1.00 0.00 C ATOM 321 CD ARG A 25 -7.396 7.924 -8.132 1.00 0.00 C ATOM 322 NE ARG A 25 -6.458 8.537 -9.069 1.00 0.00 N ATOM 323 CZ ARG A 25 -5.588 7.844 -9.796 1.00 0.00 C ATOM 324 NH1 ARG A 25 -5.538 6.523 -9.695 1.00 0.00 N ATOM 325 NH2 ARG A 25 -4.766 8.474 -10.626 1.00 0.00 N ATOM 0 H ARG A 25 -10.065 7.033 -4.315 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.586 6.674 -5.318 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.445 7.534 -6.628 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.494 9.012 -5.688 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.355 9.755 -7.550 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.004 9.300 -6.531 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -6.921 7.070 -7.650 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.258 7.542 -8.679 1.00 0.00 H new ATOM 0 HE ARG A 25 -6.472 9.552 -9.171 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.168 6.036 -9.058 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.869 5.994 -10.254 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -4.802 9.490 -10.706 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.098 7.942 -11.184 1.00 0.00 H new ATOM 339 N SER A 26 -7.600 9.267 -3.312 1.00 0.00 N ATOM 340 CA SER A 26 -6.746 10.215 -2.606 1.00 0.00 C ATOM 341 C SER A 26 -5.732 9.485 -1.730 1.00 0.00 C ATOM 342 O SER A 26 -4.529 9.722 -1.826 1.00 0.00 O ATOM 343 CB SER A 26 -7.593 11.157 -1.748 1.00 0.00 C ATOM 344 OG SER A 26 -6.786 12.133 -1.113 1.00 0.00 O ATOM 0 H SER A 26 -8.573 9.266 -3.005 1.00 0.00 H new ATOM 0 HA SER A 26 -6.204 10.800 -3.349 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.340 11.648 -2.371 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.133 10.582 -0.996 1.00 0.00 H new ATOM 0 HG SER A 26 -7.351 12.723 -0.572 1.00 0.00 H new ATOM 350 N ASN A 27 -6.229 8.596 -0.877 1.00 0.00 N ATOM 351 CA ASN A 27 -5.367 7.831 0.018 1.00 0.00 C ATOM 352 C ASN A 27 -4.127 7.331 -0.717 1.00 0.00 C ATOM 353 O ASN A 27 -3.052 7.205 -0.130 1.00 0.00 O ATOM 354 CB ASN A 27 -6.135 6.647 0.609 1.00 0.00 C ATOM 355 CG ASN A 27 -6.838 7.003 1.905 1.00 0.00 C ATOM 356 OD1 ASN A 27 -8.060 6.898 2.010 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.066 7.426 2.899 1.00 0.00 N ATOM 0 H ASN A 27 -7.223 8.387 -0.786 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.048 8.489 0.826 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.870 6.296 -0.115 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.445 5.822 0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.482 7.680 3.795 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.057 7.497 2.766 1.00 0.00 H new ATOM 364 N LEU A 28 -4.284 7.048 -2.006 1.00 0.00 N ATOM 365 CA LEU A 28 -3.177 6.563 -2.823 1.00 0.00 C ATOM 366 C LEU A 28 -2.173 7.678 -3.097 1.00 0.00 C ATOM 367 O LEU A 28 -0.970 7.505 -2.900 1.00 0.00 O ATOM 368 CB LEU A 28 -3.702 5.997 -4.144 1.00 0.00 C ATOM 369 CG LEU A 28 -2.689 5.913 -5.287 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.501 5.053 -4.885 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.348 5.361 -6.543 1.00 0.00 C ATOM 0 H LEU A 28 -5.167 7.146 -2.507 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.670 5.771 -2.271 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.094 4.997 -3.958 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.540 6.612 -4.472 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.327 6.919 -5.502 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.791 5.005 -5.711 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.014 5.490 -4.013 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.845 4.047 -4.643 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.613 5.308 -7.346 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.737 4.363 -6.341 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.166 6.016 -6.843 1.00 0.00 H new ATOM 383 N ILE A 29 -2.675 8.821 -3.550 1.00 0.00 N ATOM 384 CA ILE A 29 -1.822 9.965 -3.847 1.00 0.00 C ATOM 385 C ILE A 29 -0.792 10.184 -2.745 1.00 0.00 C ATOM 386 O ILE A 29 0.408 10.265 -3.008 1.00 0.00 O ATOM 387 CB ILE A 29 -2.649 11.253 -4.025 1.00 0.00 C ATOM 388 CG1 ILE A 29 -3.664 11.081 -5.156 1.00 0.00 C ATOM 389 CG2 ILE A 29 -1.733 12.436 -4.302 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.031 10.765 -6.493 1.00 0.00 C ATOM 0 H ILE A 29 -3.668 8.980 -3.720 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.308 9.741 -4.782 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.193 11.449 -3.101 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.357 10.282 -4.893 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.252 11.994 -5.248 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -2.332 13.339 -4.425 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.046 12.568 -3.466 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.164 12.250 -5.213 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -3.810 10.656 -7.248 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -2.360 11.575 -6.778 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.467 9.836 -6.418 1.00 0.00 H new ATOM 402 N LYS A 30 -1.268 10.277 -1.508 1.00 0.00 N ATOM 403 CA LYS A 30 -0.389 10.483 -0.363 1.00 0.00 C ATOM 404 C LYS A 30 0.792 9.518 -0.403 1.00 0.00 C ATOM 405 O LYS A 30 1.948 9.938 -0.469 1.00 0.00 O ATOM 406 CB LYS A 30 -1.166 10.300 0.943 1.00 0.00 C ATOM 407 CG LYS A 30 -0.633 11.139 2.091 1.00 0.00 C ATOM 408 CD LYS A 30 -1.242 12.530 2.096 1.00 0.00 C ATOM 409 CE LYS A 30 -0.491 13.465 3.032 1.00 0.00 C ATOM 410 NZ LYS A 30 -0.826 13.207 4.460 1.00 0.00 N ATOM 0 H LYS A 30 -2.258 10.213 -1.273 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.005 11.502 -0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -2.212 10.555 0.772 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.137 9.249 1.229 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -0.850 10.643 3.037 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.451 11.216 2.013 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.229 12.938 1.085 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -2.287 12.470 2.402 1.00 0.00 H new ATOM 0 HE2 LYS A 30 0.582 13.343 2.883 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.732 14.499 2.783 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -0.294 13.864 5.066 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.846 13.348 4.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.572 12.229 4.705 1.00 0.00 H new ATOM 424 N HIS A 31 0.494 8.223 -0.363 1.00 0.00 N ATOM 425 CA HIS A 31 1.532 7.199 -0.397 1.00 0.00 C ATOM 426 C HIS A 31 2.469 7.414 -1.581 1.00 0.00 C ATOM 427 O HIS A 31 3.690 7.405 -1.427 1.00 0.00 O ATOM 428 CB HIS A 31 0.902 5.808 -0.476 1.00 0.00 C ATOM 429 CG HIS A 31 1.771 4.795 -1.157 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.566 3.902 -0.470 1.00 0.00 N ATOM 431 CD2 HIS A 31 1.965 4.536 -2.471 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.212 3.138 -1.333 1.00 0.00 C ATOM 433 NE2 HIS A 31 2.865 3.502 -2.554 1.00 0.00 N ATOM 0 H HIS A 31 -0.457 7.858 -0.307 1.00 0.00 H new ATOM 0 HA HIS A 31 2.114 7.275 0.522 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.677 5.462 0.533 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.047 5.877 -1.008 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.643 3.841 0.545 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.499 5.047 -3.300 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.906 2.350 -1.082 1.00 0.00 H new ATOM 441 N GLN A 32 1.889 7.606 -2.762 1.00 0.00 N ATOM 442 CA GLN A 32 2.674 7.822 -3.972 1.00 0.00 C ATOM 443 C GLN A 32 3.673 8.957 -3.777 1.00 0.00 C ATOM 444 O GLN A 32 4.616 9.109 -4.555 1.00 0.00 O ATOM 445 CB GLN A 32 1.753 8.134 -5.153 1.00 0.00 C ATOM 446 CG GLN A 32 1.242 6.895 -5.870 1.00 0.00 C ATOM 447 CD GLN A 32 0.924 7.155 -7.329 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.599 8.278 -7.716 1.00 0.00 O ATOM 449 NE2 GLN A 32 1.018 6.115 -8.150 1.00 0.00 N ATOM 0 H GLN A 32 0.879 7.616 -2.906 1.00 0.00 H new ATOM 0 HA GLN A 32 3.228 6.908 -4.184 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.902 8.714 -4.796 1.00 0.00 H new ATOM 0 HB3 GLN A 32 2.289 8.761 -5.866 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.990 6.105 -5.800 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.346 6.532 -5.366 1.00 0.00 H new ATOM 0 HE21 GLN A 32 1.291 5.202 -7.787 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.817 6.230 -9.143 1.00 0.00 H new ATOM 458 N LYS A 33 3.462 9.753 -2.735 1.00 0.00 N ATOM 459 CA LYS A 33 4.344 10.875 -2.436 1.00 0.00 C ATOM 460 C LYS A 33 5.713 10.383 -1.977 1.00 0.00 C ATOM 461 O LYS A 33 6.653 11.168 -1.845 1.00 0.00 O ATOM 462 CB LYS A 33 3.723 11.767 -1.359 1.00 0.00 C ATOM 463 CG LYS A 33 4.068 11.339 0.057 1.00 0.00 C ATOM 464 CD LYS A 33 3.093 11.920 1.068 1.00 0.00 C ATOM 465 CE LYS A 33 3.210 11.228 2.417 1.00 0.00 C ATOM 466 NZ LYS A 33 4.235 11.872 3.284 1.00 0.00 N ATOM 0 H LYS A 33 2.686 9.642 -2.082 1.00 0.00 H new ATOM 0 HA LYS A 33 4.473 11.456 -3.349 1.00 0.00 H new ATOM 0 HB2 LYS A 33 4.058 12.793 -1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 33 2.639 11.764 -1.477 1.00 0.00 H new ATOM 0 HG2 LYS A 33 4.056 10.251 0.122 1.00 0.00 H new ATOM 0 HG3 LYS A 33 5.080 11.662 0.299 1.00 0.00 H new ATOM 0 HD2 LYS A 33 3.284 12.987 1.187 1.00 0.00 H new ATOM 0 HD3 LYS A 33 2.075 11.818 0.693 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.244 11.249 2.921 1.00 0.00 H new ATOM 0 HE3 LYS A 33 3.469 10.180 2.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 4.284 11.371 4.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 5.162 11.830 2.815 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.975 12.865 3.449 1.00 0.00 H new ATOM 480 N ILE A 34 5.818 9.080 -1.736 1.00 0.00 N ATOM 481 CA ILE A 34 7.073 8.485 -1.295 1.00 0.00 C ATOM 482 C ILE A 34 8.025 8.275 -2.467 1.00 0.00 C ATOM 483 O ILE A 34 9.242 8.207 -2.289 1.00 0.00 O ATOM 484 CB ILE A 34 6.839 7.135 -0.591 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.460 6.061 -1.613 1.00 0.00 C ATOM 486 CG2 ILE A 34 5.755 7.271 0.468 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.722 4.651 -1.133 1.00 0.00 C ATOM 0 H ILE A 34 5.050 8.417 -1.839 1.00 0.00 H new ATOM 0 HA ILE A 34 7.521 9.183 -0.587 1.00 0.00 H new ATOM 0 HB ILE A 34 7.764 6.833 -0.100 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.403 6.162 -1.859 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.019 6.233 -2.533 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.601 6.309 0.957 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.061 8.010 1.209 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.825 7.592 -0.002 1.00 0.00 H new ATOM 0 HD11 ILE A 34 6.430 3.943 -1.908 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.783 4.532 -0.914 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.142 4.460 -0.230 1.00 0.00 H new ATOM 499 N HIS A 35 7.463 8.175 -3.668 1.00 0.00 N ATOM 500 CA HIS A 35 8.263 7.976 -4.872 1.00 0.00 C ATOM 501 C HIS A 35 8.715 9.313 -5.451 1.00 0.00 C ATOM 502 O HIS A 35 9.133 9.392 -6.607 1.00 0.00 O ATOM 503 CB HIS A 35 7.463 7.198 -5.918 1.00 0.00 C ATOM 504 CG HIS A 35 6.907 5.905 -5.407 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.693 4.808 -5.122 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.635 5.536 -5.128 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.929 3.821 -4.692 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.675 4.237 -4.686 1.00 0.00 N ATOM 0 H HIS A 35 6.458 8.228 -3.833 1.00 0.00 H new ATOM 0 HA HIS A 35 9.148 7.400 -4.600 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.643 7.821 -6.273 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.104 6.995 -6.776 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.707 4.766 -5.227 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.753 6.150 -5.234 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.271 2.840 -4.396 1.00 0.00 H new ATOM 516 N THR A 36 8.629 10.363 -4.640 1.00 0.00 N ATOM 517 CA THR A 36 9.027 11.697 -5.072 1.00 0.00 C ATOM 518 C THR A 36 10.545 11.840 -5.083 1.00 0.00 C ATOM 519 O THR A 36 11.098 12.635 -5.843 1.00 0.00 O ATOM 520 CB THR A 36 8.427 12.785 -4.162 1.00 0.00 C ATOM 521 OG1 THR A 36 8.605 12.426 -2.787 1.00 0.00 O ATOM 522 CG2 THR A 36 6.947 12.978 -4.454 1.00 0.00 C ATOM 0 H THR A 36 8.287 10.315 -3.680 1.00 0.00 H new ATOM 0 HA THR A 36 8.644 11.829 -6.084 1.00 0.00 H new ATOM 0 HB THR A 36 8.946 13.723 -4.362 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.730 12.283 -2.370 1.00 0.00 H new ATOM 0 HG21 THR A 36 6.545 13.751 -3.799 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.817 13.279 -5.494 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.416 12.042 -4.279 1.00 0.00 H new ATOM 530 N LYS A 37 11.214 11.065 -4.237 1.00 0.00 N ATOM 531 CA LYS A 37 12.669 11.104 -4.150 1.00 0.00 C ATOM 532 C LYS A 37 13.301 10.165 -5.173 1.00 0.00 C ATOM 533 O LYS A 37 12.604 9.393 -5.831 1.00 0.00 O ATOM 534 CB LYS A 37 13.127 10.722 -2.740 1.00 0.00 C ATOM 535 CG LYS A 37 12.739 9.311 -2.336 1.00 0.00 C ATOM 536 CD LYS A 37 13.814 8.306 -2.715 1.00 0.00 C ATOM 537 CE LYS A 37 15.003 8.379 -1.769 1.00 0.00 C ATOM 538 NZ LYS A 37 14.816 7.506 -0.577 1.00 0.00 N ATOM 0 H LYS A 37 10.772 10.401 -3.601 1.00 0.00 H new ATOM 0 HA LYS A 37 12.994 12.122 -4.368 1.00 0.00 H new ATOM 0 HB2 LYS A 37 14.211 10.823 -2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.700 11.426 -2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.568 9.274 -1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.800 9.039 -2.818 1.00 0.00 H new ATOM 0 HD2 LYS A 37 13.395 7.300 -2.698 1.00 0.00 H new ATOM 0 HD3 LYS A 37 14.147 8.495 -3.735 1.00 0.00 H new ATOM 0 HE2 LYS A 37 15.908 8.082 -2.299 1.00 0.00 H new ATOM 0 HE3 LYS A 37 15.147 9.410 -1.445 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 15.647 7.583 0.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 13.967 7.806 -0.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 14.704 6.519 -0.884 1.00 0.00 H new ATOM 552 N GLN A 38 14.622 10.236 -5.298 1.00 0.00 N ATOM 553 CA GLN A 38 15.346 9.391 -6.240 1.00 0.00 C ATOM 554 C GLN A 38 16.805 9.238 -5.825 1.00 0.00 C ATOM 555 O GLN A 38 17.279 9.923 -4.917 1.00 0.00 O ATOM 556 CB GLN A 38 15.263 9.977 -7.651 1.00 0.00 C ATOM 557 CG GLN A 38 13.890 9.838 -8.288 1.00 0.00 C ATOM 558 CD GLN A 38 13.882 10.240 -9.750 1.00 0.00 C ATOM 559 OE1 GLN A 38 14.593 11.159 -10.157 1.00 0.00 O ATOM 560 NE2 GLN A 38 13.075 9.552 -10.549 1.00 0.00 N ATOM 0 H GLN A 38 15.212 10.870 -4.759 1.00 0.00 H new ATOM 0 HA GLN A 38 14.882 8.405 -6.236 1.00 0.00 H new ATOM 0 HB2 GLN A 38 15.532 11.033 -7.613 1.00 0.00 H new ATOM 0 HB3 GLN A 38 16.000 9.483 -8.284 1.00 0.00 H new ATOM 0 HG2 GLN A 38 13.554 8.805 -8.197 1.00 0.00 H new ATOM 0 HG3 GLN A 38 13.176 10.454 -7.742 1.00 0.00 H new ATOM 0 HE21 GLN A 38 12.503 8.798 -10.169 1.00 0.00 H new ATOM 0 HE22 GLN A 38 13.027 9.778 -11.543 1.00 0.00 H new ATOM 569 N LYS A 39 17.514 8.336 -6.494 1.00 0.00 N ATOM 570 CA LYS A 39 18.921 8.093 -6.196 1.00 0.00 C ATOM 571 C LYS A 39 19.798 9.199 -6.773 1.00 0.00 C ATOM 572 O LYS A 39 19.590 9.670 -7.891 1.00 0.00 O ATOM 573 CB LYS A 39 19.356 6.737 -6.757 1.00 0.00 C ATOM 574 CG LYS A 39 20.828 6.433 -6.540 1.00 0.00 C ATOM 575 CD LYS A 39 21.060 5.703 -5.228 1.00 0.00 C ATOM 576 CE LYS A 39 22.522 5.752 -4.814 1.00 0.00 C ATOM 577 NZ LYS A 39 23.382 4.937 -5.716 1.00 0.00 N ATOM 0 H LYS A 39 17.137 7.760 -7.247 1.00 0.00 H new ATOM 0 HA LYS A 39 19.041 8.086 -5.113 1.00 0.00 H new ATOM 0 HB2 LYS A 39 18.759 5.952 -6.292 1.00 0.00 H new ATOM 0 HB3 LYS A 39 19.142 6.710 -7.825 1.00 0.00 H new ATOM 0 HG2 LYS A 39 21.201 5.826 -7.365 1.00 0.00 H new ATOM 0 HG3 LYS A 39 21.397 7.363 -6.545 1.00 0.00 H new ATOM 0 HD2 LYS A 39 20.445 6.151 -4.448 1.00 0.00 H new ATOM 0 HD3 LYS A 39 20.743 4.665 -5.327 1.00 0.00 H new ATOM 0 HE2 LYS A 39 22.867 6.786 -4.820 1.00 0.00 H new ATOM 0 HE3 LYS A 39 22.622 5.389 -3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 24.371 4.997 -5.400 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 23.070 3.945 -5.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 23.307 5.299 -6.688 1.00 0.00 H new ATOM 591 N PRO A 40 20.805 9.623 -5.995 1.00 0.00 N ATOM 592 CA PRO A 40 21.736 10.677 -6.410 1.00 0.00 C ATOM 593 C PRO A 40 22.664 10.223 -7.531 1.00 0.00 C ATOM 594 O PRO A 40 22.777 9.030 -7.811 1.00 0.00 O ATOM 595 CB PRO A 40 22.536 10.965 -5.137 1.00 0.00 C ATOM 596 CG PRO A 40 22.460 9.703 -4.348 1.00 0.00 C ATOM 597 CD PRO A 40 21.113 9.107 -4.651 1.00 0.00 C ATOM 0 HA PRO A 40 21.215 11.547 -6.808 1.00 0.00 H new ATOM 0 HB2 PRO A 40 23.569 11.225 -5.369 1.00 0.00 H new ATOM 0 HB3 PRO A 40 22.112 11.804 -4.584 1.00 0.00 H new ATOM 0 HG2 PRO A 40 23.261 9.019 -4.627 1.00 0.00 H new ATOM 0 HG3 PRO A 40 22.568 9.902 -3.282 1.00 0.00 H new ATOM 0 HD2 PRO A 40 21.143 8.018 -4.636 1.00 0.00 H new ATOM 0 HD3 PRO A 40 20.364 9.415 -3.921 1.00 0.00 H new ATOM 605 N SER A 41 23.327 11.182 -8.169 1.00 0.00 N ATOM 606 CA SER A 41 24.243 10.880 -9.263 1.00 0.00 C ATOM 607 C SER A 41 25.424 10.050 -8.769 1.00 0.00 C ATOM 608 O SER A 41 25.583 8.890 -9.146 1.00 0.00 O ATOM 609 CB SER A 41 24.747 12.174 -9.906 1.00 0.00 C ATOM 610 OG SER A 41 23.668 13.017 -10.268 1.00 0.00 O ATOM 0 H SER A 41 23.247 12.174 -7.947 1.00 0.00 H new ATOM 0 HA SER A 41 23.700 10.299 -10.009 1.00 0.00 H new ATOM 0 HB2 SER A 41 25.404 12.697 -9.211 1.00 0.00 H new ATOM 0 HB3 SER A 41 25.340 11.938 -10.789 1.00 0.00 H new ATOM 0 HG SER A 41 24.016 13.838 -10.675 1.00 0.00 H new ATOM 616 N GLY A 42 26.251 10.655 -7.921 1.00 0.00 N ATOM 617 CA GLY A 42 27.407 9.959 -7.388 1.00 0.00 C ATOM 618 C GLY A 42 27.926 10.589 -6.111 1.00 0.00 C ATOM 619 O GLY A 42 27.870 11.805 -5.927 1.00 0.00 O ATOM 0 H GLY A 42 26.140 11.615 -7.594 1.00 0.00 H new ATOM 0 HA2 GLY A 42 27.144 8.919 -7.195 1.00 0.00 H new ATOM 0 HA3 GLY A 42 28.200 9.954 -8.135 1.00 0.00 H new ATOM 623 N PRO A 43 28.443 9.751 -5.201 1.00 0.00 N ATOM 624 CA PRO A 43 28.983 10.211 -3.918 1.00 0.00 C ATOM 625 C PRO A 43 30.283 10.991 -4.082 1.00 0.00 C ATOM 626 O PRO A 43 30.814 11.541 -3.117 1.00 0.00 O ATOM 627 CB PRO A 43 29.233 8.910 -3.151 1.00 0.00 C ATOM 628 CG PRO A 43 29.425 7.878 -4.209 1.00 0.00 C ATOM 629 CD PRO A 43 28.541 8.290 -5.354 1.00 0.00 C ATOM 0 HA PRO A 43 28.303 10.896 -3.412 1.00 0.00 H new ATOM 0 HB2 PRO A 43 30.112 8.990 -2.512 1.00 0.00 H new ATOM 0 HB3 PRO A 43 28.390 8.663 -2.505 1.00 0.00 H new ATOM 0 HG2 PRO A 43 30.468 7.827 -4.520 1.00 0.00 H new ATOM 0 HG3 PRO A 43 29.153 6.888 -3.843 1.00 0.00 H new ATOM 0 HD2 PRO A 43 28.975 8.015 -6.315 1.00 0.00 H new ATOM 0 HD3 PRO A 43 27.562 7.814 -5.298 1.00 0.00 H new ATOM 637 N SER A 44 30.791 11.034 -5.309 1.00 0.00 N ATOM 638 CA SER A 44 32.031 11.745 -5.599 1.00 0.00 C ATOM 639 C SER A 44 32.074 13.083 -4.868 1.00 0.00 C ATOM 640 O SER A 44 31.040 13.617 -4.466 1.00 0.00 O ATOM 641 CB SER A 44 32.175 11.969 -7.106 1.00 0.00 C ATOM 642 OG SER A 44 32.486 10.759 -7.774 1.00 0.00 O ATOM 0 H SER A 44 30.363 10.585 -6.119 1.00 0.00 H new ATOM 0 HA SER A 44 32.862 11.133 -5.249 1.00 0.00 H new ATOM 0 HB2 SER A 44 31.248 12.381 -7.506 1.00 0.00 H new ATOM 0 HB3 SER A 44 32.958 12.704 -7.294 1.00 0.00 H new ATOM 0 HG SER A 44 32.571 10.929 -8.735 1.00 0.00 H new ATOM 648 N SER A 45 33.278 13.619 -4.698 1.00 0.00 N ATOM 649 CA SER A 45 33.458 14.893 -4.012 1.00 0.00 C ATOM 650 C SER A 45 34.845 15.467 -4.288 1.00 0.00 C ATOM 651 O SER A 45 35.848 14.760 -4.210 1.00 0.00 O ATOM 652 CB SER A 45 33.256 14.718 -2.506 1.00 0.00 C ATOM 653 OG SER A 45 34.037 13.645 -2.008 1.00 0.00 O ATOM 0 H SER A 45 34.144 13.191 -5.026 1.00 0.00 H new ATOM 0 HA SER A 45 32.713 15.591 -4.392 1.00 0.00 H new ATOM 0 HB2 SER A 45 33.527 15.639 -1.990 1.00 0.00 H new ATOM 0 HB3 SER A 45 32.202 14.533 -2.296 1.00 0.00 H new ATOM 0 HG SER A 45 33.892 13.555 -1.043 1.00 0.00 H new ATOM 659 N GLY A 46 34.891 16.756 -4.610 1.00 0.00 N ATOM 660 CA GLY A 46 36.158 17.405 -4.893 1.00 0.00 C ATOM 661 C GLY A 46 36.274 18.763 -4.230 1.00 0.00 C ATOM 662 O GLY A 46 35.332 19.550 -4.307 1.00 0.00 O ATOM 0 H GLY A 46 34.074 17.362 -4.680 1.00 0.00 H new ATOM 0 HA2 GLY A 46 36.974 16.767 -4.553 1.00 0.00 H new ATOM 0 HA3 GLY A 46 36.271 17.519 -5.971 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 4.089 2.985 -4.165 1.00 0.00 ZN