USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 316 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 30 HIS HE2 : A 30 HIS NE2 : A 47 ZNZN :(H bumps) USER MOD Set 1.1: A 24 THR OG1 : rot 180:sc= 0.477 USER MOD Set 1.2: A 26 ASN : amide:sc= 0.517 K(o=0.99,f=0.4) USER MOD Single : A 1 GLY N :NH3+ 143:sc= 1.31 (180deg=0.899) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 HIS : no HD1:sc= -0.115 X(o=-0.12,f=-0.37) USER MOD Single : A 7 SER OG : rot -90:sc= 0.596 USER MOD Single : A 11 LYS NZ :NH3+ -176:sc= 2.8 (180deg=2.65) USER MOD Single : A 14 THR OG1 : rot 89:sc= 1.26 USER MOD Single : A 20 SER OG : rot 108:sc= 1.19 USER MOD Single : A 22 HIS : no HD1:sc= -5.89! C(o=-5.9!,f=-6.3!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 34 SER OG : rot 180:sc= -0.293 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 SER OG : rot 180:sc= 0.0975 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.895 9.013 -2.233 1.00 0.00 N ATOM 2 CA GLY A 1 14.372 9.008 -2.349 1.00 0.00 C ATOM 3 C GLY A 1 14.856 9.947 -3.430 1.00 0.00 C ATOM 4 O GLY A 1 14.070 10.406 -4.258 1.00 0.00 O ATOM 0 H1 GLY A 1 12.560 8.051 -2.021 1.00 0.00 H new ATOM 0 H2 GLY A 1 12.609 9.656 -1.467 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.477 9.336 -3.129 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.812 9.296 -1.394 1.00 0.00 H new ATOM 0 HA3 GLY A 1 14.716 7.997 -2.566 1.00 0.00 H new ATOM 10 N SER A 2 16.143 10.248 -3.418 1.00 0.00 N ATOM 11 CA SER A 2 16.726 11.152 -4.396 1.00 0.00 C ATOM 12 C SER A 2 17.136 10.396 -5.660 1.00 0.00 C ATOM 13 O SER A 2 18.323 10.152 -5.898 1.00 0.00 O ATOM 14 CB SER A 2 17.928 11.870 -3.779 1.00 0.00 C ATOM 15 OG SER A 2 17.658 12.234 -2.434 1.00 0.00 O ATOM 0 H SER A 2 16.808 9.878 -2.738 1.00 0.00 H new ATOM 0 HA SER A 2 15.979 11.893 -4.681 1.00 0.00 H new ATOM 0 HB2 SER A 2 18.804 11.222 -3.817 1.00 0.00 H new ATOM 0 HB3 SER A 2 18.165 12.760 -4.362 1.00 0.00 H new ATOM 0 HG SER A 2 18.438 12.690 -2.056 1.00 0.00 H new ATOM 21 N MET A 3 16.148 10.008 -6.457 1.00 0.00 N ATOM 22 CA MET A 3 16.405 9.282 -7.693 1.00 0.00 C ATOM 23 C MET A 3 16.523 10.258 -8.854 1.00 0.00 C ATOM 24 O MET A 3 17.625 10.559 -9.316 1.00 0.00 O ATOM 25 CB MET A 3 15.288 8.274 -7.968 1.00 0.00 C ATOM 26 CG MET A 3 15.289 7.081 -7.026 1.00 0.00 C ATOM 27 SD MET A 3 13.627 6.462 -6.699 1.00 0.00 S ATOM 28 CE MET A 3 13.286 5.608 -8.236 1.00 0.00 C ATOM 0 H MET A 3 15.161 10.184 -6.269 1.00 0.00 H new ATOM 0 HA MET A 3 17.343 8.738 -7.586 1.00 0.00 H new ATOM 0 HB2 MET A 3 14.327 8.782 -7.893 1.00 0.00 H new ATOM 0 HB3 MET A 3 15.380 7.915 -8.993 1.00 0.00 H new ATOM 0 HG2 MET A 3 15.893 6.282 -7.456 1.00 0.00 H new ATOM 0 HG3 MET A 3 15.760 7.365 -6.085 1.00 0.00 H new ATOM 0 HE1 MET A 3 12.290 5.167 -8.194 1.00 0.00 H new ATOM 0 HE2 MET A 3 13.335 6.315 -9.064 1.00 0.00 H new ATOM 0 HE3 MET A 3 14.025 4.821 -8.387 1.00 0.00 H new ATOM 38 N ALA A 4 15.397 10.821 -9.256 1.00 0.00 N ATOM 39 CA ALA A 4 15.387 11.838 -10.294 1.00 0.00 C ATOM 40 C ALA A 4 15.340 13.223 -9.663 1.00 0.00 C ATOM 41 O ALA A 4 16.359 13.911 -9.582 1.00 0.00 O ATOM 42 CB ALA A 4 14.210 11.626 -11.232 1.00 0.00 C ATOM 0 H ALA A 4 14.477 10.591 -8.880 1.00 0.00 H new ATOM 0 HA ALA A 4 16.302 11.757 -10.880 1.00 0.00 H new ATOM 0 HB1 ALA A 4 14.217 12.396 -12.004 1.00 0.00 H new ATOM 0 HB2 ALA A 4 14.289 10.644 -11.698 1.00 0.00 H new ATOM 0 HB3 ALA A 4 13.279 11.686 -10.668 1.00 0.00 H new ATOM 48 N ALA A 5 14.187 13.572 -9.113 1.00 0.00 N ATOM 49 CA ALA A 5 14.031 14.812 -8.371 1.00 0.00 C ATOM 50 C ALA A 5 13.247 14.546 -7.087 1.00 0.00 C ATOM 51 O ALA A 5 13.766 13.918 -6.163 1.00 0.00 O ATOM 52 CB ALA A 5 13.346 15.866 -9.227 1.00 0.00 C ATOM 0 H ALA A 5 13.339 13.008 -9.168 1.00 0.00 H new ATOM 0 HA ALA A 5 15.015 15.196 -8.103 1.00 0.00 H new ATOM 0 HB1 ALA A 5 13.238 16.787 -8.654 1.00 0.00 H new ATOM 0 HB2 ALA A 5 13.947 16.060 -10.116 1.00 0.00 H new ATOM 0 HB3 ALA A 5 12.361 15.508 -9.526 1.00 0.00 H new ATOM 58 N HIS A 6 11.964 14.894 -7.078 1.00 0.00 N ATOM 59 CA HIS A 6 11.105 14.579 -5.945 1.00 0.00 C ATOM 60 C HIS A 6 10.517 13.182 -6.111 1.00 0.00 C ATOM 61 O HIS A 6 9.304 13.009 -6.255 1.00 0.00 O ATOM 62 CB HIS A 6 9.988 15.619 -5.797 1.00 0.00 C ATOM 63 CG HIS A 6 9.341 15.624 -4.441 1.00 0.00 C ATOM 64 ND1 HIS A 6 9.949 15.120 -3.310 1.00 0.00 N ATOM 65 CD2 HIS A 6 8.129 16.073 -4.040 1.00 0.00 C ATOM 66 CE1 HIS A 6 9.138 15.256 -2.279 1.00 0.00 C ATOM 67 NE2 HIS A 6 8.030 15.830 -2.695 1.00 0.00 N ATOM 0 H HIS A 6 11.500 15.391 -7.838 1.00 0.00 H new ATOM 0 HA HIS A 6 11.707 14.604 -5.037 1.00 0.00 H new ATOM 0 HB2 HIS A 6 10.397 16.609 -5.998 1.00 0.00 H new ATOM 0 HB3 HIS A 6 9.226 15.430 -6.553 1.00 0.00 H new ATOM 0 HD2 HIS A 6 7.379 16.537 -4.664 1.00 0.00 H new ATOM 0 HE1 HIS A 6 9.348 14.948 -1.265 1.00 0.00 H new ATOM 0 HE2 HIS A 6 7.226 16.058 -2.110 1.00 0.00 H new ATOM 76 N SER A 7 11.394 12.192 -6.131 1.00 0.00 N ATOM 77 CA SER A 7 10.990 10.806 -6.302 1.00 0.00 C ATOM 78 C SER A 7 10.571 10.204 -4.968 1.00 0.00 C ATOM 79 O SER A 7 11.311 9.431 -4.360 1.00 0.00 O ATOM 80 CB SER A 7 12.143 10.006 -6.913 1.00 0.00 C ATOM 81 OG SER A 7 12.949 10.838 -7.735 1.00 0.00 O ATOM 0 H SER A 7 12.400 12.325 -6.030 1.00 0.00 H new ATOM 0 HA SER A 7 10.134 10.766 -6.975 1.00 0.00 H new ATOM 0 HB2 SER A 7 12.751 9.571 -6.120 1.00 0.00 H new ATOM 0 HB3 SER A 7 11.747 9.179 -7.502 1.00 0.00 H new ATOM 0 HG SER A 7 12.606 10.822 -8.653 1.00 0.00 H new ATOM 87 N ALA A 8 9.410 10.615 -4.485 1.00 0.00 N ATOM 88 CA ALA A 8 8.914 10.153 -3.201 1.00 0.00 C ATOM 89 C ALA A 8 7.395 10.111 -3.191 1.00 0.00 C ATOM 90 O ALA A 8 6.742 10.845 -3.936 1.00 0.00 O ATOM 91 CB ALA A 8 9.420 11.049 -2.082 1.00 0.00 C ATOM 0 H ALA A 8 8.792 11.270 -4.965 1.00 0.00 H new ATOM 0 HA ALA A 8 9.288 9.142 -3.038 1.00 0.00 H new ATOM 0 HB1 ALA A 8 9.039 10.688 -1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.510 11.033 -2.067 1.00 0.00 H new ATOM 0 HB3 ALA A 8 9.075 12.069 -2.249 1.00 0.00 H new ATOM 97 N ASP A 9 6.852 9.279 -2.308 1.00 0.00 N ATOM 98 CA ASP A 9 5.411 9.140 -2.122 1.00 0.00 C ATOM 99 C ASP A 9 4.698 8.807 -3.422 1.00 0.00 C ATOM 100 O ASP A 9 3.548 9.186 -3.631 1.00 0.00 O ATOM 101 CB ASP A 9 4.828 10.403 -1.499 1.00 0.00 C ATOM 102 CG ASP A 9 3.541 10.127 -0.749 1.00 0.00 C ATOM 103 OD1 ASP A 9 3.525 9.198 0.088 1.00 0.00 O ATOM 104 OD2 ASP A 9 2.540 10.844 -0.983 1.00 0.00 O ATOM 0 H ASP A 9 7.404 8.677 -1.696 1.00 0.00 H new ATOM 0 HA ASP A 9 5.250 8.304 -1.441 1.00 0.00 H new ATOM 0 HB2 ASP A 9 5.558 10.840 -0.817 1.00 0.00 H new ATOM 0 HB3 ASP A 9 4.641 11.139 -2.281 1.00 0.00 H new ATOM 109 N LEU A 10 5.342 7.984 -4.227 1.00 0.00 N ATOM 110 CA LEU A 10 4.720 7.444 -5.424 1.00 0.00 C ATOM 111 C LEU A 10 4.252 6.032 -5.132 1.00 0.00 C ATOM 112 O LEU A 10 3.232 5.571 -5.647 1.00 0.00 O ATOM 113 CB LEU A 10 5.698 7.464 -6.595 1.00 0.00 C ATOM 114 CG LEU A 10 6.217 8.854 -6.953 1.00 0.00 C ATOM 115 CD1 LEU A 10 7.707 8.813 -7.238 1.00 0.00 C ATOM 116 CD2 LEU A 10 5.457 9.417 -8.143 1.00 0.00 C ATOM 0 H LEU A 10 6.301 7.672 -4.074 1.00 0.00 H new ATOM 0 HA LEU A 10 3.865 8.059 -5.704 1.00 0.00 H new ATOM 0 HB2 LEU A 10 6.546 6.822 -6.357 1.00 0.00 H new ATOM 0 HB3 LEU A 10 5.209 7.035 -7.469 1.00 0.00 H new ATOM 0 HG LEU A 10 6.053 9.512 -6.100 1.00 0.00 H new ATOM 0 HD11 LEU A 10 8.057 9.814 -7.491 1.00 0.00 H new ATOM 0 HD12 LEU A 10 8.237 8.456 -6.355 1.00 0.00 H new ATOM 0 HD13 LEU A 10 7.899 8.140 -8.073 1.00 0.00 H new ATOM 0 HD21 LEU A 10 5.841 10.408 -8.384 1.00 0.00 H new ATOM 0 HD22 LEU A 10 5.587 8.759 -9.002 1.00 0.00 H new ATOM 0 HD23 LEU A 10 4.397 9.488 -7.898 1.00 0.00 H new ATOM 128 N LYS A 11 4.954 5.403 -4.204 1.00 0.00 N ATOM 129 CA LYS A 11 4.592 4.121 -3.693 1.00 0.00 C ATOM 130 C LYS A 11 4.340 4.223 -2.203 1.00 0.00 C ATOM 131 O LYS A 11 4.884 5.092 -1.521 1.00 0.00 O ATOM 132 CB LYS A 11 5.703 3.119 -3.964 1.00 0.00 C ATOM 133 CG LYS A 11 5.298 2.051 -4.946 1.00 0.00 C ATOM 134 CD LYS A 11 4.148 1.217 -4.409 1.00 0.00 C ATOM 135 CE LYS A 11 4.637 0.063 -3.549 1.00 0.00 C ATOM 136 NZ LYS A 11 4.324 0.263 -2.107 1.00 0.00 N ATOM 0 H LYS A 11 5.802 5.787 -3.788 1.00 0.00 H new ATOM 0 HA LYS A 11 3.684 3.780 -4.190 1.00 0.00 H new ATOM 0 HB2 LYS A 11 6.576 3.646 -4.347 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.000 2.650 -3.026 1.00 0.00 H new ATOM 0 HG2 LYS A 11 5.006 2.513 -5.889 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.151 1.406 -5.157 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.483 1.851 -3.822 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.563 0.827 -5.242 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.178 -0.864 -3.893 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.714 -0.049 -3.673 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 4.735 -0.514 -1.552 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 4.725 1.167 -1.787 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.293 0.276 -1.974 1.00 0.00 H new ATOM 150 N CYS A 12 3.492 3.352 -1.723 1.00 0.00 N ATOM 151 CA CYS A 12 3.133 3.306 -0.323 1.00 0.00 C ATOM 152 C CYS A 12 4.235 2.610 0.491 1.00 0.00 C ATOM 153 O CYS A 12 5.212 2.110 -0.081 1.00 0.00 O ATOM 154 CB CYS A 12 1.811 2.564 -0.191 1.00 0.00 C ATOM 155 SG CYS A 12 1.627 1.181 -1.354 1.00 0.00 S ATOM 0 H CYS A 12 3.025 2.647 -2.294 1.00 0.00 H new ATOM 0 HA CYS A 12 3.025 4.318 0.069 1.00 0.00 H new ATOM 0 HB2 CYS A 12 1.718 2.185 0.827 1.00 0.00 H new ATOM 0 HB3 CYS A 12 0.993 3.268 -0.346 1.00 0.00 H new ATOM 160 N PRO A 13 4.123 2.618 1.832 1.00 0.00 N ATOM 161 CA PRO A 13 5.139 2.038 2.725 1.00 0.00 C ATOM 162 C PRO A 13 5.383 0.548 2.483 1.00 0.00 C ATOM 163 O PRO A 13 6.510 0.073 2.625 1.00 0.00 O ATOM 164 CB PRO A 13 4.551 2.251 4.123 1.00 0.00 C ATOM 165 CG PRO A 13 3.612 3.391 3.975 1.00 0.00 C ATOM 166 CD PRO A 13 3.047 3.279 2.593 1.00 0.00 C ATOM 0 HA PRO A 13 6.110 2.507 2.568 1.00 0.00 H new ATOM 0 HB2 PRO A 13 4.035 1.358 4.474 1.00 0.00 H new ATOM 0 HB3 PRO A 13 5.332 2.475 4.850 1.00 0.00 H new ATOM 0 HG2 PRO A 13 2.822 3.347 4.725 1.00 0.00 H new ATOM 0 HG3 PRO A 13 4.127 4.342 4.111 1.00 0.00 H new ATOM 0 HD2 PRO A 13 2.129 2.692 2.582 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.805 4.257 2.178 1.00 0.00 H new ATOM 174 N THR A 14 4.317 -0.195 2.211 1.00 0.00 N ATOM 175 CA THR A 14 4.404 -1.643 2.053 1.00 0.00 C ATOM 176 C THR A 14 5.158 -2.036 0.782 1.00 0.00 C ATOM 177 O THR A 14 4.728 -1.729 -0.332 1.00 0.00 O ATOM 178 CB THR A 14 3.002 -2.278 2.033 1.00 0.00 C ATOM 179 OG1 THR A 14 2.209 -1.725 3.088 1.00 0.00 O ATOM 180 CG2 THR A 14 3.080 -3.789 2.190 1.00 0.00 C ATOM 0 H THR A 14 3.377 0.183 2.095 1.00 0.00 H new ATOM 0 HA THR A 14 4.961 -2.019 2.911 1.00 0.00 H new ATOM 0 HB THR A 14 2.542 -2.059 1.070 1.00 0.00 H new ATOM 0 HG1 THR A 14 1.747 -0.924 2.764 1.00 0.00 H new ATOM 0 HG21 THR A 14 2.074 -4.209 2.172 1.00 0.00 H new ATOM 0 HG22 THR A 14 3.664 -4.210 1.372 1.00 0.00 H new ATOM 0 HG23 THR A 14 3.558 -4.032 3.139 1.00 0.00 H new ATOM 188 N PRO A 15 6.312 -2.706 0.939 1.00 0.00 N ATOM 189 CA PRO A 15 7.153 -3.130 -0.185 1.00 0.00 C ATOM 190 C PRO A 15 6.482 -4.199 -1.044 1.00 0.00 C ATOM 191 O PRO A 15 6.740 -4.292 -2.244 1.00 0.00 O ATOM 192 CB PRO A 15 8.403 -3.706 0.491 1.00 0.00 C ATOM 193 CG PRO A 15 8.378 -3.155 1.870 1.00 0.00 C ATOM 194 CD PRO A 15 6.927 -3.045 2.229 1.00 0.00 C ATOM 0 HA PRO A 15 7.361 -2.302 -0.863 1.00 0.00 H new ATOM 0 HB2 PRO A 15 8.381 -4.796 0.500 1.00 0.00 H new ATOM 0 HB3 PRO A 15 9.310 -3.410 -0.037 1.00 0.00 H new ATOM 0 HG2 PRO A 15 8.906 -3.809 2.564 1.00 0.00 H new ATOM 0 HG3 PRO A 15 8.868 -2.182 1.913 1.00 0.00 H new ATOM 0 HD2 PRO A 15 6.536 -3.979 2.633 1.00 0.00 H new ATOM 0 HD3 PRO A 15 6.751 -2.274 2.979 1.00 0.00 H new ATOM 202 N GLY A 16 5.645 -5.017 -0.415 1.00 0.00 N ATOM 203 CA GLY A 16 4.967 -6.083 -1.126 1.00 0.00 C ATOM 204 C GLY A 16 3.668 -5.618 -1.757 1.00 0.00 C ATOM 205 O GLY A 16 2.919 -6.414 -2.330 1.00 0.00 O ATOM 0 H GLY A 16 5.424 -4.959 0.579 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.625 -6.476 -1.901 1.00 0.00 H new ATOM 0 HA3 GLY A 16 4.761 -6.903 -0.437 1.00 0.00 H new ATOM 209 N CYS A 17 3.405 -4.327 -1.650 1.00 0.00 N ATOM 210 CA CYS A 17 2.202 -3.732 -2.196 1.00 0.00 C ATOM 211 C CYS A 17 2.516 -3.013 -3.508 1.00 0.00 C ATOM 212 O CYS A 17 3.669 -2.978 -3.942 1.00 0.00 O ATOM 213 CB CYS A 17 1.624 -2.769 -1.165 1.00 0.00 C ATOM 214 SG CYS A 17 -0.044 -2.139 -1.517 1.00 0.00 S ATOM 0 H CYS A 17 4.021 -3.663 -1.181 1.00 0.00 H new ATOM 0 HA CYS A 17 1.467 -4.506 -2.414 1.00 0.00 H new ATOM 0 HB2 CYS A 17 1.605 -3.271 -0.198 1.00 0.00 H new ATOM 0 HB3 CYS A 17 2.300 -1.919 -1.070 1.00 0.00 H new ATOM 219 N ASP A 18 1.492 -2.460 -4.143 1.00 0.00 N ATOM 220 CA ASP A 18 1.669 -1.780 -5.424 1.00 0.00 C ATOM 221 C ASP A 18 1.054 -0.381 -5.402 1.00 0.00 C ATOM 222 O ASP A 18 1.419 0.476 -6.207 1.00 0.00 O ATOM 223 CB ASP A 18 1.068 -2.613 -6.564 1.00 0.00 C ATOM 224 CG ASP A 18 -0.380 -2.274 -6.867 1.00 0.00 C ATOM 225 OD1 ASP A 18 -1.209 -2.255 -5.933 1.00 0.00 O ATOM 226 OD2 ASP A 18 -0.704 -2.050 -8.052 1.00 0.00 O ATOM 0 H ASP A 18 0.533 -2.467 -3.796 1.00 0.00 H new ATOM 0 HA ASP A 18 2.740 -1.671 -5.597 1.00 0.00 H new ATOM 0 HB2 ASP A 18 1.663 -2.464 -7.465 1.00 0.00 H new ATOM 0 HB3 ASP A 18 1.139 -3.670 -6.307 1.00 0.00 H new ATOM 231 N GLY A 19 0.187 -0.127 -4.429 1.00 0.00 N ATOM 232 CA GLY A 19 -0.387 1.201 -4.277 1.00 0.00 C ATOM 233 C GLY A 19 -1.809 1.306 -4.801 1.00 0.00 C ATOM 234 O GLY A 19 -2.453 2.346 -4.660 1.00 0.00 O ATOM 0 H GLY A 19 -0.129 -0.813 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -0.375 1.476 -3.222 1.00 0.00 H new ATOM 0 HA3 GLY A 19 0.240 1.922 -4.801 1.00 0.00 H new ATOM 238 N SER A 20 -2.316 0.233 -5.385 1.00 0.00 N ATOM 239 CA SER A 20 -3.672 0.231 -5.913 1.00 0.00 C ATOM 240 C SER A 20 -4.596 -0.597 -5.029 1.00 0.00 C ATOM 241 O SER A 20 -4.163 -1.553 -4.381 1.00 0.00 O ATOM 242 CB SER A 20 -3.681 -0.306 -7.342 1.00 0.00 C ATOM 243 OG SER A 20 -2.469 0.013 -8.008 1.00 0.00 O ATOM 0 H SER A 20 -1.812 -0.645 -5.506 1.00 0.00 H new ATOM 0 HA SER A 20 -4.039 1.257 -5.921 1.00 0.00 H new ATOM 0 HB2 SER A 20 -3.820 -1.387 -7.328 1.00 0.00 H new ATOM 0 HB3 SER A 20 -4.524 0.117 -7.889 1.00 0.00 H new ATOM 0 HG SER A 20 -1.933 -0.800 -8.119 1.00 0.00 H new ATOM 249 N GLY A 21 -5.859 -0.196 -4.968 1.00 0.00 N ATOM 250 CA GLY A 21 -6.819 -0.890 -4.134 1.00 0.00 C ATOM 251 C GLY A 21 -6.809 -0.374 -2.711 1.00 0.00 C ATOM 252 O GLY A 21 -6.134 0.608 -2.413 1.00 0.00 O ATOM 0 H GLY A 21 -6.236 0.600 -5.483 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.817 -0.773 -4.555 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.596 -1.957 -4.135 1.00 0.00 H new ATOM 256 N HIS A 22 -7.550 -1.035 -1.838 1.00 0.00 N ATOM 257 CA HIS A 22 -7.611 -0.685 -0.421 1.00 0.00 C ATOM 258 C HIS A 22 -8.022 -1.895 0.396 1.00 0.00 C ATOM 259 O HIS A 22 -8.605 -2.839 -0.133 1.00 0.00 O ATOM 260 CB HIS A 22 -8.615 0.444 -0.148 1.00 0.00 C ATOM 261 CG HIS A 22 -8.039 1.827 -0.085 1.00 0.00 C ATOM 262 ND1 HIS A 22 -7.874 2.501 1.106 1.00 0.00 N ATOM 263 CD2 HIS A 22 -7.653 2.687 -1.056 1.00 0.00 C ATOM 264 CE1 HIS A 22 -7.416 3.712 0.864 1.00 0.00 C ATOM 265 NE2 HIS A 22 -7.271 3.853 -0.438 1.00 0.00 N ATOM 0 H HIS A 22 -8.131 -1.835 -2.089 1.00 0.00 H new ATOM 0 HA HIS A 22 -6.616 -0.345 -0.135 1.00 0.00 H new ATOM 0 HB2 HIS A 22 -9.377 0.423 -0.927 1.00 0.00 H new ATOM 0 HB3 HIS A 22 -9.118 0.237 0.796 1.00 0.00 H new ATOM 0 HD2 HIS A 22 -7.646 2.493 -2.118 1.00 0.00 H new ATOM 0 HE1 HIS A 22 -7.196 4.463 1.608 1.00 0.00 H new ATOM 0 HE2 HIS A 22 -6.931 4.691 -0.910 1.00 0.00 H new ATOM 274 N ILE A 23 -7.855 -1.794 1.703 1.00 0.00 N ATOM 275 CA ILE A 23 -8.346 -2.814 2.614 1.00 0.00 C ATOM 276 C ILE A 23 -9.858 -2.647 2.786 1.00 0.00 C ATOM 277 O ILE A 23 -10.590 -3.611 3.010 1.00 0.00 O ATOM 278 CB ILE A 23 -7.608 -2.735 3.982 1.00 0.00 C ATOM 279 CG1 ILE A 23 -6.869 -4.047 4.264 1.00 0.00 C ATOM 280 CG2 ILE A 23 -8.552 -2.392 5.132 1.00 0.00 C ATOM 281 CD1 ILE A 23 -7.769 -5.178 4.713 1.00 0.00 C ATOM 0 H ILE A 23 -7.382 -1.014 2.159 1.00 0.00 H new ATOM 0 HA ILE A 23 -8.145 -3.801 2.197 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.883 -1.924 3.913 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -6.339 -4.354 3.362 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -6.116 -3.870 5.032 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -7.989 -2.349 6.064 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -9.018 -1.425 4.944 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -9.324 -3.157 5.210 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -7.170 -6.071 4.892 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -8.280 -4.893 5.633 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -8.507 -5.386 3.938 1.00 0.00 H new ATOM 293 N THR A 24 -10.313 -1.408 2.639 1.00 0.00 N ATOM 294 CA THR A 24 -11.724 -1.080 2.767 1.00 0.00 C ATOM 295 C THR A 24 -12.499 -1.416 1.490 1.00 0.00 C ATOM 296 O THR A 24 -13.695 -1.709 1.542 1.00 0.00 O ATOM 297 CB THR A 24 -11.910 0.416 3.116 1.00 0.00 C ATOM 298 OG1 THR A 24 -13.274 0.676 3.472 1.00 0.00 O ATOM 299 CG2 THR A 24 -11.500 1.311 1.956 1.00 0.00 C ATOM 0 H THR A 24 -9.716 -0.608 2.429 1.00 0.00 H new ATOM 0 HA THR A 24 -12.125 -1.688 3.578 1.00 0.00 H new ATOM 0 HB THR A 24 -11.265 0.642 3.965 1.00 0.00 H new ATOM 0 HG1 THR A 24 -13.379 1.625 3.692 1.00 0.00 H new ATOM 0 HG21 THR A 24 -11.643 2.355 2.234 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.450 1.139 1.717 1.00 0.00 H new ATOM 0 HG23 THR A 24 -12.113 1.080 1.084 1.00 0.00 H new ATOM 307 N GLY A 25 -11.814 -1.394 0.350 1.00 0.00 N ATOM 308 CA GLY A 25 -12.465 -1.691 -0.916 1.00 0.00 C ATOM 309 C GLY A 25 -13.480 -0.630 -1.301 1.00 0.00 C ATOM 310 O GLY A 25 -14.538 -0.937 -1.846 1.00 0.00 O ATOM 0 H GLY A 25 -10.820 -1.176 0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -11.712 -1.772 -1.700 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -12.961 -2.659 -0.849 1.00 0.00 H new ATOM 314 N ASN A 26 -13.184 0.614 -0.949 1.00 0.00 N ATOM 315 CA ASN A 26 -14.105 1.725 -1.182 1.00 0.00 C ATOM 316 C ASN A 26 -13.464 2.821 -2.023 1.00 0.00 C ATOM 317 O ASN A 26 -14.107 3.814 -2.356 1.00 0.00 O ATOM 318 CB ASN A 26 -14.564 2.315 0.155 1.00 0.00 C ATOM 319 CG ASN A 26 -15.837 1.681 0.669 1.00 0.00 C ATOM 320 OD1 ASN A 26 -16.876 1.721 0.010 1.00 0.00 O ATOM 321 ND2 ASN A 26 -15.772 1.105 1.853 1.00 0.00 N ATOM 0 H ASN A 26 -12.309 0.883 -0.499 1.00 0.00 H new ATOM 0 HA ASN A 26 -14.962 1.332 -1.729 1.00 0.00 H new ATOM 0 HB2 ASN A 26 -13.774 2.185 0.895 1.00 0.00 H new ATOM 0 HB3 ASN A 26 -14.719 3.388 0.040 1.00 0.00 H new ATOM 0 HD21 ASN A 26 -16.603 0.671 2.255 1.00 0.00 H new ATOM 0 HD22 ASN A 26 -14.891 1.094 2.367 1.00 0.00 H new ATOM 328 N TYR A 27 -12.192 2.648 -2.345 1.00 0.00 N ATOM 329 CA TYR A 27 -11.455 3.636 -3.113 1.00 0.00 C ATOM 330 C TYR A 27 -10.936 3.018 -4.405 1.00 0.00 C ATOM 331 O TYR A 27 -11.249 1.869 -4.718 1.00 0.00 O ATOM 332 CB TYR A 27 -10.277 4.161 -2.294 1.00 0.00 C ATOM 333 CG TYR A 27 -10.657 4.942 -1.053 1.00 0.00 C ATOM 334 CD1 TYR A 27 -11.161 4.297 0.070 1.00 0.00 C ATOM 335 CD2 TYR A 27 -10.494 6.320 -0.995 1.00 0.00 C ATOM 336 CE1 TYR A 27 -11.490 5.000 1.213 1.00 0.00 C ATOM 337 CE2 TYR A 27 -10.814 7.031 0.147 1.00 0.00 C ATOM 338 CZ TYR A 27 -11.316 6.367 1.247 1.00 0.00 C ATOM 339 OH TYR A 27 -11.627 7.069 2.390 1.00 0.00 O ATOM 0 H TYR A 27 -11.646 1.827 -2.084 1.00 0.00 H new ATOM 0 HA TYR A 27 -12.126 4.460 -3.354 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -9.655 3.316 -1.997 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -9.665 4.798 -2.933 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -11.298 3.226 0.049 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -10.111 6.846 -1.857 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -11.882 4.481 2.075 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -10.672 8.101 0.178 1.00 0.00 H new ATOM 0 HH TYR A 27 -11.446 8.022 2.248 1.00 0.00 H new ATOM 349 N ALA A 28 -10.056 3.734 -5.085 1.00 0.00 N ATOM 350 CA ALA A 28 -9.424 3.219 -6.286 1.00 0.00 C ATOM 351 C ALA A 28 -7.966 2.866 -6.014 1.00 0.00 C ATOM 352 O ALA A 28 -7.516 1.759 -6.315 1.00 0.00 O ATOM 353 CB ALA A 28 -9.530 4.232 -7.417 1.00 0.00 C ATOM 0 H ALA A 28 -9.763 4.676 -4.824 1.00 0.00 H new ATOM 0 HA ALA A 28 -9.944 2.310 -6.589 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -9.051 3.831 -8.311 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -10.580 4.434 -7.627 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -9.034 5.158 -7.124 1.00 0.00 H new ATOM 359 N SER A 29 -7.246 3.785 -5.388 1.00 0.00 N ATOM 360 CA SER A 29 -5.847 3.557 -5.054 1.00 0.00 C ATOM 361 C SER A 29 -5.492 4.252 -3.744 1.00 0.00 C ATOM 362 O SER A 29 -6.325 4.939 -3.155 1.00 0.00 O ATOM 363 CB SER A 29 -4.946 4.062 -6.183 1.00 0.00 C ATOM 364 OG SER A 29 -5.681 4.841 -7.115 1.00 0.00 O ATOM 0 H SER A 29 -7.606 4.695 -5.101 1.00 0.00 H new ATOM 0 HA SER A 29 -5.689 2.486 -4.931 1.00 0.00 H new ATOM 0 HB2 SER A 29 -4.135 4.659 -5.766 1.00 0.00 H new ATOM 0 HB3 SER A 29 -4.488 3.215 -6.694 1.00 0.00 H new ATOM 0 HG SER A 29 -5.082 5.153 -7.825 1.00 0.00 H new ATOM 370 N HIS A 30 -4.272 4.045 -3.272 1.00 0.00 N ATOM 371 CA HIS A 30 -3.823 4.633 -2.017 1.00 0.00 C ATOM 372 C HIS A 30 -2.339 4.985 -2.088 1.00 0.00 C ATOM 373 O HIS A 30 -1.706 4.810 -3.131 1.00 0.00 O ATOM 374 CB HIS A 30 -4.074 3.652 -0.869 1.00 0.00 C ATOM 375 CG HIS A 30 -3.297 2.382 -0.990 1.00 0.00 C ATOM 376 ND1 HIS A 30 -3.736 1.268 -1.682 1.00 0.00 N ATOM 377 CD2 HIS A 30 -2.065 2.071 -0.528 1.00 0.00 C ATOM 378 CE1 HIS A 30 -2.771 0.343 -1.623 1.00 0.00 C ATOM 379 NE2 HIS A 30 -1.754 0.794 -0.939 1.00 0.00 N ATOM 0 H HIS A 30 -3.571 3.471 -3.741 1.00 0.00 H new ATOM 0 HA HIS A 30 -4.386 5.549 -1.839 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -3.820 4.136 0.074 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -5.137 3.416 -0.829 1.00 0.00 H new ATOM 0 HD1 HIS A 30 -4.635 1.169 -2.153 1.00 0.00 H new ATOM 0 HD2 HIS A 30 -1.432 2.715 0.064 1.00 0.00 H new ATOM 0 HE1 HIS A 30 -2.825 -0.636 -2.076 1.00 0.00 H new ATOM 387 N ARG A 31 -1.776 5.428 -0.966 1.00 0.00 N ATOM 388 CA ARG A 31 -0.353 5.748 -0.898 1.00 0.00 C ATOM 389 C ARG A 31 0.179 5.594 0.527 1.00 0.00 C ATOM 390 O ARG A 31 1.310 5.982 0.826 1.00 0.00 O ATOM 391 CB ARG A 31 -0.102 7.171 -1.402 1.00 0.00 C ATOM 392 CG ARG A 31 1.229 7.336 -2.116 1.00 0.00 C ATOM 393 CD ARG A 31 1.084 7.132 -3.614 1.00 0.00 C ATOM 394 NE ARG A 31 0.864 8.392 -4.321 1.00 0.00 N ATOM 395 CZ ARG A 31 0.067 8.527 -5.375 1.00 0.00 C ATOM 396 NH1 ARG A 31 -0.528 7.466 -5.902 1.00 0.00 N ATOM 397 NH2 ARG A 31 -0.114 9.726 -5.914 1.00 0.00 N ATOM 0 H ARG A 31 -2.283 5.573 -0.093 1.00 0.00 H new ATOM 0 HA ARG A 31 0.180 5.045 -1.539 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.907 7.455 -2.080 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -0.140 7.859 -0.557 1.00 0.00 H new ATOM 0 HG2 ARG A 31 1.628 8.331 -1.920 1.00 0.00 H new ATOM 0 HG3 ARG A 31 1.948 6.620 -1.718 1.00 0.00 H new ATOM 0 HD2 ARG A 31 1.981 6.651 -4.003 1.00 0.00 H new ATOM 0 HD3 ARG A 31 0.251 6.457 -3.809 1.00 0.00 H new ATOM 0 HE ARG A 31 1.354 9.221 -3.984 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -0.374 6.542 -5.498 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -1.139 7.574 -6.711 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.358 10.539 -5.519 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -0.725 9.834 -6.723 1.00 0.00 H new ATOM 411 N SER A 32 -0.629 5.010 1.399 1.00 0.00 N ATOM 412 CA SER A 32 -0.232 4.794 2.780 1.00 0.00 C ATOM 413 C SER A 32 -0.652 3.398 3.231 1.00 0.00 C ATOM 414 O SER A 32 -1.410 2.719 2.534 1.00 0.00 O ATOM 415 CB SER A 32 -0.858 5.867 3.677 1.00 0.00 C ATOM 416 OG SER A 32 -1.570 6.828 2.907 1.00 0.00 O ATOM 0 H SER A 32 -1.566 4.677 1.173 1.00 0.00 H new ATOM 0 HA SER A 32 0.853 4.869 2.859 1.00 0.00 H new ATOM 0 HB2 SER A 32 -1.533 5.398 4.393 1.00 0.00 H new ATOM 0 HB3 SER A 32 -0.078 6.364 4.253 1.00 0.00 H new ATOM 0 HG SER A 32 -1.961 7.500 3.503 1.00 0.00 H new ATOM 422 N LEU A 33 -0.187 2.982 4.404 1.00 0.00 N ATOM 423 CA LEU A 33 -0.478 1.654 4.917 1.00 0.00 C ATOM 424 C LEU A 33 -1.899 1.568 5.448 1.00 0.00 C ATOM 425 O LEU A 33 -2.381 0.489 5.796 1.00 0.00 O ATOM 426 CB LEU A 33 0.496 1.305 6.036 1.00 0.00 C ATOM 427 CG LEU A 33 1.492 0.211 5.694 1.00 0.00 C ATOM 428 CD1 LEU A 33 2.747 0.357 6.532 1.00 0.00 C ATOM 429 CD2 LEU A 33 0.865 -1.159 5.900 1.00 0.00 C ATOM 0 H LEU A 33 0.396 3.551 5.018 1.00 0.00 H new ATOM 0 HA LEU A 33 -0.370 0.947 4.095 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.046 2.204 6.314 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -0.074 0.997 6.912 1.00 0.00 H new ATOM 0 HG LEU A 33 1.768 0.308 4.644 1.00 0.00 H new ATOM 0 HD11 LEU A 33 3.451 -0.435 6.275 1.00 0.00 H new ATOM 0 HD12 LEU A 33 3.205 1.327 6.336 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.489 0.284 7.589 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.591 -1.933 5.651 1.00 0.00 H new ATOM 0 HD22 LEU A 33 0.562 -1.268 6.941 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -0.008 -1.260 5.256 1.00 0.00 H new ATOM 441 N SER A 34 -2.597 2.690 5.421 1.00 0.00 N ATOM 442 CA SER A 34 -3.996 2.730 5.795 1.00 0.00 C ATOM 443 C SER A 34 -4.847 2.217 4.641 1.00 0.00 C ATOM 444 O SER A 34 -6.040 1.939 4.795 1.00 0.00 O ATOM 445 CB SER A 34 -4.385 4.164 6.135 1.00 0.00 C ATOM 446 OG SER A 34 -3.280 5.037 5.949 1.00 0.00 O ATOM 0 H SER A 34 -2.212 3.592 5.141 1.00 0.00 H new ATOM 0 HA SER A 34 -4.163 2.097 6.666 1.00 0.00 H new ATOM 0 HB2 SER A 34 -5.216 4.481 5.505 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.729 4.218 7.168 1.00 0.00 H new ATOM 0 HG SER A 34 -3.547 5.954 6.170 1.00 0.00 H new ATOM 452 N GLY A 35 -4.222 2.115 3.473 1.00 0.00 N ATOM 453 CA GLY A 35 -4.924 1.675 2.295 1.00 0.00 C ATOM 454 C GLY A 35 -4.402 0.362 1.753 1.00 0.00 C ATOM 455 O GLY A 35 -5.071 -0.266 0.939 1.00 0.00 O ATOM 0 H GLY A 35 -3.236 2.332 3.327 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -5.984 1.570 2.528 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -4.841 2.439 1.522 1.00 0.00 H new ATOM 459 N CYS A 36 -3.188 -0.014 2.157 1.00 0.00 N ATOM 460 CA CYS A 36 -2.545 -1.233 1.670 1.00 0.00 C ATOM 461 C CYS A 36 -3.395 -2.473 1.947 1.00 0.00 C ATOM 462 O CYS A 36 -3.481 -2.934 3.088 1.00 0.00 O ATOM 463 CB CYS A 36 -1.175 -1.412 2.333 1.00 0.00 C ATOM 464 SG CYS A 36 0.109 -0.258 1.753 1.00 0.00 S ATOM 0 H CYS A 36 -2.627 0.514 2.826 1.00 0.00 H new ATOM 0 HA CYS A 36 -2.429 -1.126 0.592 1.00 0.00 H new ATOM 0 HB2 CYS A 36 -1.290 -1.294 3.410 1.00 0.00 H new ATOM 0 HB3 CYS A 36 -0.833 -2.432 2.159 1.00 0.00 H new ATOM 469 N PRO A 37 -3.970 -3.077 0.895 1.00 0.00 N ATOM 470 CA PRO A 37 -4.706 -4.333 1.020 1.00 0.00 C ATOM 471 C PRO A 37 -3.755 -5.510 1.215 1.00 0.00 C ATOM 472 O PRO A 37 -4.173 -6.629 1.518 1.00 0.00 O ATOM 473 CB PRO A 37 -5.439 -4.445 -0.316 1.00 0.00 C ATOM 474 CG PRO A 37 -4.569 -3.717 -1.283 1.00 0.00 C ATOM 475 CD PRO A 37 -3.906 -2.612 -0.504 1.00 0.00 C ATOM 0 HA PRO A 37 -5.375 -4.348 1.880 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -5.573 -5.486 -0.609 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -6.432 -3.999 -0.262 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -3.826 -4.386 -1.718 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -5.157 -3.313 -2.108 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -2.877 -2.457 -0.827 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.427 -1.663 -0.634 1.00 0.00 H new ATOM 483 N ARG A 38 -2.462 -5.224 1.091 1.00 0.00 N ATOM 484 CA ARG A 38 -1.418 -6.213 1.306 1.00 0.00 C ATOM 485 C ARG A 38 -0.593 -5.831 2.522 1.00 0.00 C ATOM 486 O ARG A 38 0.621 -6.036 2.545 1.00 0.00 O ATOM 487 CB ARG A 38 -0.507 -6.304 0.087 1.00 0.00 C ATOM 488 CG ARG A 38 -1.147 -6.995 -1.094 1.00 0.00 C ATOM 489 CD ARG A 38 -0.921 -6.212 -2.368 1.00 0.00 C ATOM 490 NE ARG A 38 -2.146 -6.085 -3.148 1.00 0.00 N ATOM 491 CZ ARG A 38 -2.397 -5.072 -3.970 1.00 0.00 C ATOM 492 NH1 ARG A 38 -1.550 -4.056 -4.042 1.00 0.00 N ATOM 493 NH2 ARG A 38 -3.508 -5.062 -4.694 1.00 0.00 N ATOM 0 H ARG A 38 -2.112 -4.300 0.839 1.00 0.00 H new ATOM 0 HA ARG A 38 -1.888 -7.183 1.469 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -0.208 -5.298 -0.209 1.00 0.00 H new ATOM 0 HB3 ARG A 38 0.402 -6.839 0.362 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -0.733 -7.998 -1.201 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -2.217 -7.109 -0.918 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -0.541 -5.220 -2.123 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -0.157 -6.706 -2.968 1.00 0.00 H new ATOM 0 HE ARG A 38 -2.851 -6.816 -3.057 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -0.707 -4.053 -3.467 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -1.740 -3.277 -4.672 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -4.172 -5.833 -4.620 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -3.699 -4.283 -5.325 1.00 0.00 H new ATOM 507 N ALA A 39 -1.251 -5.173 3.475 1.00 0.00 N ATOM 508 CA ALA A 39 -0.596 -4.650 4.667 1.00 0.00 C ATOM 509 C ALA A 39 0.331 -5.681 5.301 1.00 0.00 C ATOM 510 O ALA A 39 0.020 -6.876 5.340 1.00 0.00 O ATOM 511 CB ALA A 39 -1.637 -4.189 5.675 1.00 0.00 C ATOM 0 H ALA A 39 -2.254 -4.989 3.440 1.00 0.00 H new ATOM 0 HA ALA A 39 0.015 -3.800 4.364 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -1.137 -3.800 6.562 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -2.251 -3.405 5.231 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -2.270 -5.031 5.955 1.00 0.00 H new ATOM 517 N LYS A 40 1.494 -5.211 5.735 1.00 0.00 N ATOM 518 CA LYS A 40 2.516 -6.072 6.316 1.00 0.00 C ATOM 519 C LYS A 40 1.987 -6.782 7.554 1.00 0.00 C ATOM 520 O LYS A 40 1.886 -6.187 8.627 1.00 0.00 O ATOM 521 CB LYS A 40 3.752 -5.249 6.677 1.00 0.00 C ATOM 522 CG LYS A 40 4.251 -4.371 5.541 1.00 0.00 C ATOM 523 CD LYS A 40 4.464 -2.937 5.998 1.00 0.00 C ATOM 524 CE LYS A 40 5.657 -2.821 6.928 1.00 0.00 C ATOM 525 NZ LYS A 40 5.341 -2.015 8.134 1.00 0.00 N ATOM 0 H LYS A 40 1.755 -4.226 5.694 1.00 0.00 H new ATOM 0 HA LYS A 40 2.789 -6.825 5.577 1.00 0.00 H new ATOM 0 HB2 LYS A 40 3.521 -4.620 7.537 1.00 0.00 H new ATOM 0 HB3 LYS A 40 4.552 -5.924 6.982 1.00 0.00 H new ATOM 0 HG2 LYS A 40 5.187 -4.773 5.153 1.00 0.00 H new ATOM 0 HG3 LYS A 40 3.532 -4.390 4.722 1.00 0.00 H new ATOM 0 HD2 LYS A 40 4.615 -2.296 5.129 1.00 0.00 H new ATOM 0 HD3 LYS A 40 3.569 -2.579 6.507 1.00 0.00 H new ATOM 0 HE2 LYS A 40 5.980 -3.817 7.231 1.00 0.00 H new ATOM 0 HE3 LYS A 40 6.491 -2.365 6.394 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 6.181 -1.959 8.744 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 5.058 -1.057 7.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 4.562 -2.464 8.657 1.00 0.00 H new ATOM 539 N LYS A 41 1.639 -8.050 7.399 1.00 0.00 N ATOM 540 CA LYS A 41 1.116 -8.838 8.501 1.00 0.00 C ATOM 541 C LYS A 41 2.195 -9.768 9.038 1.00 0.00 C ATOM 542 O LYS A 41 2.910 -9.425 9.981 1.00 0.00 O ATOM 543 CB LYS A 41 -0.103 -9.644 8.047 1.00 0.00 C ATOM 544 CG LYS A 41 -1.428 -9.040 8.482 1.00 0.00 C ATOM 545 CD LYS A 41 -2.103 -8.301 7.342 1.00 0.00 C ATOM 546 CE LYS A 41 -2.760 -7.017 7.820 1.00 0.00 C ATOM 547 NZ LYS A 41 -4.184 -6.937 7.405 1.00 0.00 N ATOM 0 H LYS A 41 1.710 -8.556 6.516 1.00 0.00 H new ATOM 0 HA LYS A 41 0.807 -8.163 9.299 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.090 -9.726 6.960 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -0.027 -10.656 8.444 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -2.086 -9.829 8.846 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -1.261 -8.355 9.313 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.368 -8.069 6.572 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.853 -8.945 6.883 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.694 -6.958 8.906 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.217 -6.161 7.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -4.597 -6.047 7.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.245 -6.968 6.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -4.708 -7.740 7.807 1.00 0.00 H new ATOM 561 N SER A 42 2.364 -10.909 8.384 1.00 0.00 N ATOM 562 CA SER A 42 3.402 -11.855 8.761 1.00 0.00 C ATOM 563 C SER A 42 4.760 -11.369 8.264 1.00 0.00 C ATOM 564 O SER A 42 5.765 -11.458 8.969 1.00 0.00 O ATOM 565 CB SER A 42 3.085 -13.233 8.185 1.00 0.00 C ATOM 566 OG SER A 42 2.023 -13.152 7.245 1.00 0.00 O ATOM 0 H SER A 42 1.795 -11.201 7.590 1.00 0.00 H new ATOM 0 HA SER A 42 3.437 -11.930 9.848 1.00 0.00 H new ATOM 0 HB2 SER A 42 3.972 -13.645 7.704 1.00 0.00 H new ATOM 0 HB3 SER A 42 2.813 -13.916 8.990 1.00 0.00 H new ATOM 0 HG SER A 42 1.835 -14.044 6.886 1.00 0.00 H new ATOM 572 N GLY A 43 4.754 -10.764 7.084 1.00 0.00 N ATOM 573 CA GLY A 43 5.959 -10.187 6.535 1.00 0.00 C ATOM 574 C GLY A 43 5.710 -8.798 5.994 1.00 0.00 C ATOM 575 O GLY A 43 4.578 -8.320 6.018 1.00 0.00 O ATOM 0 H GLY A 43 3.927 -10.664 6.495 1.00 0.00 H new ATOM 0 HA2 GLY A 43 6.728 -10.146 7.306 1.00 0.00 H new ATOM 0 HA3 GLY A 43 6.340 -10.826 5.738 1.00 0.00 H new ATOM 579 N LEU A 44 6.749 -8.176 5.460 1.00 0.00 N ATOM 580 CA LEU A 44 6.629 -6.848 4.875 1.00 0.00 C ATOM 581 C LEU A 44 6.704 -6.930 3.355 1.00 0.00 C ATOM 582 O LEU A 44 6.060 -6.161 2.643 1.00 0.00 O ATOM 583 CB LEU A 44 7.729 -5.928 5.410 1.00 0.00 C ATOM 584 CG LEU A 44 9.099 -6.585 5.609 1.00 0.00 C ATOM 585 CD1 LEU A 44 10.166 -5.847 4.814 1.00 0.00 C ATOM 586 CD2 LEU A 44 9.460 -6.620 7.088 1.00 0.00 C ATOM 0 H LEU A 44 7.689 -8.570 5.419 1.00 0.00 H new ATOM 0 HA LEU A 44 5.661 -6.433 5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 44 7.844 -5.090 4.723 1.00 0.00 H new ATOM 0 HB3 LEU A 44 7.401 -5.515 6.364 1.00 0.00 H new ATOM 0 HG LEU A 44 9.048 -7.610 5.242 1.00 0.00 H new ATOM 0 HD11 LEU A 44 11.132 -6.328 4.968 1.00 0.00 H new ATOM 0 HD12 LEU A 44 9.913 -5.872 3.754 1.00 0.00 H new ATOM 0 HD13 LEU A 44 10.219 -4.811 5.150 1.00 0.00 H new ATOM 0 HD21 LEU A 44 10.436 -7.090 7.213 1.00 0.00 H new ATOM 0 HD22 LEU A 44 9.494 -5.603 7.478 1.00 0.00 H new ATOM 0 HD23 LEU A 44 8.709 -7.193 7.632 1.00 0.00 H new ATOM 598 N ARG A 45 7.454 -7.905 2.869 1.00 0.00 N ATOM 599 CA ARG A 45 7.569 -8.146 1.440 1.00 0.00 C ATOM 600 C ARG A 45 6.728 -9.353 1.054 1.00 0.00 C ATOM 601 O ARG A 45 7.254 -10.385 0.631 1.00 0.00 O ATOM 602 CB ARG A 45 9.033 -8.373 1.050 1.00 0.00 C ATOM 603 CG ARG A 45 9.637 -7.228 0.257 1.00 0.00 C ATOM 604 CD ARG A 45 10.677 -6.482 1.072 1.00 0.00 C ATOM 605 NE ARG A 45 11.650 -5.789 0.231 1.00 0.00 N ATOM 606 CZ ARG A 45 12.933 -5.640 0.550 1.00 0.00 C ATOM 607 NH1 ARG A 45 13.412 -6.164 1.671 1.00 0.00 N ATOM 608 NH2 ARG A 45 13.748 -4.982 -0.264 1.00 0.00 N ATOM 0 H ARG A 45 7.996 -8.547 3.448 1.00 0.00 H new ATOM 0 HA ARG A 45 7.204 -7.270 0.904 1.00 0.00 H new ATOM 0 HB2 ARG A 45 9.621 -8.527 1.955 1.00 0.00 H new ATOM 0 HB3 ARG A 45 9.106 -9.288 0.463 1.00 0.00 H new ATOM 0 HG2 ARG A 45 10.094 -7.615 -0.654 1.00 0.00 H new ATOM 0 HG3 ARG A 45 8.849 -6.540 -0.049 1.00 0.00 H new ATOM 0 HD2 ARG A 45 10.179 -5.759 1.718 1.00 0.00 H new ATOM 0 HD3 ARG A 45 11.198 -7.185 1.722 1.00 0.00 H new ATOM 0 HE ARG A 45 11.327 -5.396 -0.653 1.00 0.00 H new ATOM 0 HH11 ARG A 45 12.795 -6.685 2.295 1.00 0.00 H new ATOM 0 HH12 ARG A 45 14.397 -6.046 1.909 1.00 0.00 H new ATOM 0 HH21 ARG A 45 13.391 -4.590 -1.135 1.00 0.00 H new ATOM 0 HH22 ARG A 45 14.731 -4.868 -0.019 1.00 0.00 H new ATOM 622 N VAL A 46 5.425 -9.243 1.252 1.00 0.00 N ATOM 623 CA VAL A 46 4.517 -10.336 0.946 1.00 0.00 C ATOM 624 C VAL A 46 3.581 -9.947 -0.189 1.00 0.00 C ATOM 625 O VAL A 46 2.434 -9.539 0.086 1.00 0.00 O ATOM 626 CB VAL A 46 3.692 -10.779 2.180 1.00 0.00 C ATOM 627 CG1 VAL A 46 4.362 -11.956 2.872 1.00 0.00 C ATOM 628 CG2 VAL A 46 3.500 -9.625 3.156 1.00 0.00 C ATOM 629 OXT VAL A 46 4.005 -10.037 -1.361 1.00 0.00 O ATOM 0 H VAL A 46 4.972 -8.408 1.623 1.00 0.00 H new ATOM 0 HA VAL A 46 5.131 -11.183 0.639 1.00 0.00 H new ATOM 0 HB VAL A 46 2.708 -11.092 1.832 1.00 0.00 H new ATOM 0 HG11 VAL A 46 3.770 -12.255 3.737 1.00 0.00 H new ATOM 0 HG12 VAL A 46 4.437 -12.792 2.177 1.00 0.00 H new ATOM 0 HG13 VAL A 46 5.360 -11.666 3.199 1.00 0.00 H new ATOM 0 HG21 VAL A 46 2.917 -9.966 4.012 1.00 0.00 H new ATOM 0 HG22 VAL A 46 4.473 -9.271 3.497 1.00 0.00 H new ATOM 0 HG23 VAL A 46 2.972 -8.812 2.658 1.00 0.00 H new TER 639 VAL A 46 HETATM 640 ZN ZN A 47 -0.093 -0.086 -0.526 1.00 0.00 ZN