USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 277 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 2 THR OG1 : rot 136:sc= 0.157 USER MOD Single : A 5 SER OG : rot 180:sc= -0.378 USER MOD Single : A 8 ASN : amide:sc=-0.00112 K(o=-0.0011,f=-0.83) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ -168:sc= 0.577 (180deg=0.432) USER MOD Single : A 13 TYR OH : rot 131:sc= 0.603 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot -58:sc= 0.183 USER MOD Single : A 26 TYR OH : rot 180:sc= 0.86 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.203 USER MOD Single : A 29 SER OG : rot 180:sc= 0 USER MOD Single : A 32 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot -110:sc= 0 USER MOD Single : A 39 THR OG1 : rot 46:sc= 0.0579 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.200 -6.689 8.400 1.00 0.00 N ATOM 11 CA THR A 2 -0.753 -6.657 7.301 1.00 0.00 C ATOM 12 C THR A 2 -0.021 -6.545 5.965 1.00 0.00 C ATOM 13 O THR A 2 -0.082 -5.521 5.279 1.00 0.00 O ATOM 14 CB THR A 2 -1.757 -5.495 7.468 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.071 -4.281 7.803 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.777 -5.821 8.550 1.00 0.00 C ATOM 0 HA THR A 2 -1.316 -7.591 7.314 1.00 0.00 H new ATOM 0 HB THR A 2 -2.277 -5.359 6.520 1.00 0.00 H new ATOM 0 HG1 THR A 2 -1.438 -3.541 7.275 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.476 -4.991 8.653 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.323 -6.723 8.275 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.263 -5.983 9.498 1.00 0.00 H new ATOM 24 N ALA A 3 0.683 -7.618 5.614 1.00 0.00 N ATOM 25 CA ALA A 3 1.512 -7.650 4.419 1.00 0.00 C ATOM 26 C ALA A 3 0.676 -7.589 3.146 1.00 0.00 C ATOM 27 O ALA A 3 -0.362 -8.244 3.026 1.00 0.00 O ATOM 28 CB ALA A 3 2.383 -8.896 4.423 1.00 0.00 C ATOM 0 H ALA A 3 0.693 -8.486 6.150 1.00 0.00 H new ATOM 0 HA ALA A 3 2.149 -6.765 4.432 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.000 -8.911 3.525 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.025 -8.888 5.304 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.749 -9.783 4.443 1.00 0.00 H new ATOM 34 N CYS A 4 1.145 -6.795 2.201 1.00 0.00 N ATOM 35 CA CYS A 4 0.473 -6.625 0.927 1.00 0.00 C ATOM 36 C CYS A 4 1.515 -6.525 -0.181 1.00 0.00 C ATOM 37 O CYS A 4 2.660 -6.148 0.076 1.00 0.00 O ATOM 38 CB CYS A 4 -0.397 -5.370 0.965 1.00 0.00 C ATOM 39 SG CYS A 4 -1.270 -5.007 -0.590 1.00 0.00 S ATOM 0 H CYS A 4 2.002 -6.250 2.295 1.00 0.00 H new ATOM 0 HA CYS A 4 -0.170 -7.483 0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.132 -5.477 1.763 1.00 0.00 H new ATOM 0 HB3 CYS A 4 0.230 -4.516 1.222 1.00 0.00 H new ATOM 44 N SER A 5 1.146 -6.878 -1.402 1.00 0.00 N ATOM 45 CA SER A 5 2.095 -6.863 -2.501 1.00 0.00 C ATOM 46 C SER A 5 1.429 -6.487 -3.818 1.00 0.00 C ATOM 47 O SER A 5 0.294 -6.879 -4.100 1.00 0.00 O ATOM 48 CB SER A 5 2.785 -8.224 -2.625 1.00 0.00 C ATOM 49 OG SER A 5 3.469 -8.556 -1.428 1.00 0.00 O ATOM 0 H SER A 5 0.204 -7.176 -1.655 1.00 0.00 H new ATOM 0 HA SER A 5 2.843 -6.101 -2.280 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.045 -8.992 -2.851 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.489 -8.205 -3.457 1.00 0.00 H new ATOM 0 HG SER A 5 3.901 -9.430 -1.530 1.00 0.00 H new ATOM 55 N CYS A 6 2.149 -5.701 -4.599 1.00 0.00 N ATOM 56 CA CYS A 6 1.740 -5.330 -5.939 1.00 0.00 C ATOM 57 C CYS A 6 2.913 -5.570 -6.888 1.00 0.00 C ATOM 58 O CYS A 6 3.814 -4.734 -7.015 1.00 0.00 O ATOM 59 CB CYS A 6 1.295 -3.864 -5.977 1.00 0.00 C ATOM 60 SG CYS A 6 -0.024 -3.461 -4.782 1.00 0.00 S ATOM 0 H CYS A 6 3.043 -5.299 -4.316 1.00 0.00 H new ATOM 0 HA CYS A 6 0.891 -5.938 -6.251 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.158 -3.227 -5.780 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.946 -3.626 -6.982 1.00 0.00 H new ATOM 65 N GLY A 7 2.923 -6.740 -7.519 1.00 0.00 N ATOM 66 CA GLY A 7 4.033 -7.108 -8.377 1.00 0.00 C ATOM 67 C GLY A 7 5.284 -7.409 -7.576 1.00 0.00 C ATOM 68 O GLY A 7 5.298 -8.326 -6.753 1.00 0.00 O ATOM 0 H GLY A 7 2.183 -7.439 -7.451 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.761 -7.982 -8.969 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.236 -6.298 -9.078 1.00 0.00 H new ATOM 72 N ASN A 8 6.339 -6.641 -7.811 1.00 0.00 N ATOM 73 CA ASN A 8 7.566 -6.777 -7.033 1.00 0.00 C ATOM 74 C ASN A 8 7.499 -5.883 -5.797 1.00 0.00 C ATOM 75 O ASN A 8 8.278 -6.042 -4.853 1.00 0.00 O ATOM 76 CB ASN A 8 8.790 -6.407 -7.880 1.00 0.00 C ATOM 77 CG ASN A 8 10.103 -6.780 -7.210 1.00 0.00 C ATOM 78 OD1 ASN A 8 10.184 -7.769 -6.475 1.00 0.00 O ATOM 79 ND2 ASN A 8 11.143 -6.000 -7.459 1.00 0.00 N ATOM 0 H ASN A 8 6.372 -5.919 -8.531 1.00 0.00 H new ATOM 0 HA ASN A 8 7.664 -7.817 -6.721 1.00 0.00 H new ATOM 0 HB2 ASN A 8 8.724 -6.909 -8.845 1.00 0.00 H new ATOM 0 HB3 ASN A 8 8.779 -5.335 -8.077 1.00 0.00 H new ATOM 0 HD21 ASN A 8 12.049 -6.208 -7.038 1.00 0.00 H new ATOM 0 HD22 ASN A 8 11.039 -5.191 -8.072 1.00 0.00 H new ATOM 86 N SER A 9 6.540 -4.964 -5.791 1.00 0.00 N ATOM 87 CA SER A 9 6.414 -4.017 -4.703 1.00 0.00 C ATOM 88 C SER A 9 5.729 -4.682 -3.519 1.00 0.00 C ATOM 89 O SER A 9 4.590 -5.127 -3.616 1.00 0.00 O ATOM 90 CB SER A 9 5.625 -2.790 -5.163 1.00 0.00 C ATOM 91 OG SER A 9 6.239 -2.182 -6.291 1.00 0.00 O ATOM 0 H SER A 9 5.843 -4.859 -6.528 1.00 0.00 H new ATOM 0 HA SER A 9 7.407 -3.690 -4.394 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.605 -3.082 -5.413 1.00 0.00 H new ATOM 0 HB3 SER A 9 5.559 -2.069 -4.348 1.00 0.00 H new ATOM 0 HG SER A 9 5.715 -1.401 -6.567 1.00 0.00 H new ATOM 97 N LYS A 10 6.435 -4.763 -2.408 1.00 0.00 N ATOM 98 CA LYS A 10 5.927 -5.445 -1.228 1.00 0.00 C ATOM 99 C LYS A 10 5.908 -4.493 -0.053 1.00 0.00 C ATOM 100 O LYS A 10 6.877 -3.778 0.171 1.00 0.00 O ATOM 101 CB LYS A 10 6.799 -6.655 -0.901 1.00 0.00 C ATOM 102 CG LYS A 10 6.741 -7.754 -1.946 1.00 0.00 C ATOM 103 CD LYS A 10 7.716 -8.874 -1.629 1.00 0.00 C ATOM 104 CE LYS A 10 9.156 -8.409 -1.767 1.00 0.00 C ATOM 105 NZ LYS A 10 9.481 -7.993 -3.160 1.00 0.00 N ATOM 0 H LYS A 10 7.367 -4.364 -2.295 1.00 0.00 H new ATOM 0 HA LYS A 10 4.912 -5.787 -1.429 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.832 -6.327 -0.790 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.490 -7.065 0.061 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.729 -8.155 -1.998 1.00 0.00 H new ATOM 0 HG3 LYS A 10 6.970 -7.337 -2.927 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.543 -9.233 -0.614 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.537 -9.715 -2.299 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.333 -7.574 -1.089 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.827 -9.213 -1.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 10.510 -7.879 -3.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.149 -8.720 -3.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.011 -7.089 -3.371 1.00 0.00 H new ATOM 119 N GLY A 11 4.812 -4.481 0.685 1.00 0.00 N ATOM 120 CA GLY A 11 4.695 -3.567 1.796 1.00 0.00 C ATOM 121 C GLY A 11 3.542 -3.899 2.715 1.00 0.00 C ATOM 122 O GLY A 11 3.182 -5.065 2.884 1.00 0.00 O ATOM 0 H GLY A 11 4.004 -5.086 0.535 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.623 -3.578 2.368 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.568 -2.554 1.414 1.00 0.00 H new ATOM 126 N ILE A 12 2.939 -2.864 3.279 1.00 0.00 N ATOM 127 CA ILE A 12 1.910 -3.024 4.296 1.00 0.00 C ATOM 128 C ILE A 12 0.663 -2.243 3.905 1.00 0.00 C ATOM 129 O ILE A 12 0.764 -1.123 3.395 1.00 0.00 O ATOM 130 CB ILE A 12 2.419 -2.527 5.674 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.638 -3.337 6.122 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.324 -2.590 6.724 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.384 -4.825 6.227 1.00 0.00 C ATOM 0 H ILE A 12 3.148 -1.893 3.046 1.00 0.00 H new ATOM 0 HA ILE A 12 1.667 -4.084 4.371 1.00 0.00 H new ATOM 0 HB ILE A 12 2.715 -1.484 5.562 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.453 -3.167 5.418 1.00 0.00 H new ATOM 0 HG13 ILE A 12 3.971 -2.966 7.091 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.714 -2.235 7.678 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.489 -1.961 6.417 1.00 0.00 H new ATOM 0 HG23 ILE A 12 0.983 -3.619 6.832 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.296 -5.328 6.550 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.592 -5.009 6.953 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.081 -5.212 5.254 1.00 0.00 H new ATOM 145 N TYR A 13 -0.510 -2.823 4.117 1.00 0.00 N ATOM 146 CA TYR A 13 -1.740 -2.119 3.809 1.00 0.00 C ATOM 147 C TYR A 13 -2.369 -1.565 5.084 1.00 0.00 C ATOM 148 O TYR A 13 -2.403 -2.231 6.123 1.00 0.00 O ATOM 149 CB TYR A 13 -2.725 -3.008 3.028 1.00 0.00 C ATOM 150 CG TYR A 13 -3.624 -3.892 3.867 1.00 0.00 C ATOM 151 CD1 TYR A 13 -3.220 -5.159 4.265 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.892 -3.460 4.238 1.00 0.00 C ATOM 153 CE1 TYR A 13 -4.053 -5.969 5.014 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.729 -4.264 4.981 1.00 0.00 C ATOM 155 CZ TYR A 13 -5.307 -5.516 5.367 1.00 0.00 C ATOM 156 OH TYR A 13 -6.147 -6.321 6.099 1.00 0.00 O ATOM 0 H TYR A 13 -0.633 -3.763 4.494 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.495 -1.279 3.160 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.353 -2.366 2.410 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.154 -3.642 2.350 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -2.240 -5.517 3.985 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.227 -2.478 3.939 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.724 -6.951 5.321 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.712 -3.913 5.259 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.513 -5.812 6.853 1.00 0.00 H new ATOM 166 N TRP A 14 -2.839 -0.333 4.993 1.00 0.00 N ATOM 167 CA TRP A 14 -3.415 0.375 6.122 1.00 0.00 C ATOM 168 C TRP A 14 -4.934 0.363 6.011 1.00 0.00 C ATOM 169 O TRP A 14 -5.482 0.439 4.911 1.00 0.00 O ATOM 170 CB TRP A 14 -2.903 1.822 6.145 1.00 0.00 C ATOM 171 CG TRP A 14 -1.405 1.939 6.203 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.513 1.523 5.255 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.626 2.523 7.252 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.769 1.795 5.659 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.727 2.410 6.881 1.00 0.00 C ATOM 176 CE3 TRP A 14 -0.938 3.127 8.473 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.764 2.878 7.685 1.00 0.00 C ATOM 178 CZ3 TRP A 14 0.090 3.590 9.269 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.426 3.463 8.873 1.00 0.00 C ATOM 0 H TRP A 14 -2.831 0.207 4.128 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.119 -0.120 7.047 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.263 2.338 5.255 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.331 2.335 7.007 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.779 1.048 4.322 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.616 1.575 5.134 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -1.966 3.230 8.788 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.796 2.782 7.381 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.141 4.059 10.214 1.00 0.00 H new ATOM 0 HH2 TRP A 14 2.207 3.835 9.520 1.00 0.00 H new ATOM 190 N PHE A 15 -5.614 0.276 7.143 1.00 0.00 N ATOM 191 CA PHE A 15 -7.069 0.204 7.147 1.00 0.00 C ATOM 192 C PHE A 15 -7.686 1.583 6.954 1.00 0.00 C ATOM 193 O PHE A 15 -7.730 2.383 7.887 1.00 0.00 O ATOM 194 CB PHE A 15 -7.578 -0.414 8.451 1.00 0.00 C ATOM 195 CG PHE A 15 -7.189 -1.854 8.634 1.00 0.00 C ATOM 196 CD1 PHE A 15 -7.960 -2.867 8.083 1.00 0.00 C ATOM 197 CD2 PHE A 15 -6.055 -2.196 9.353 1.00 0.00 C ATOM 198 CE1 PHE A 15 -7.605 -4.193 8.248 1.00 0.00 C ATOM 199 CE2 PHE A 15 -5.697 -3.519 9.520 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.473 -4.517 8.967 1.00 0.00 C ATOM 0 H PHE A 15 -5.185 0.253 8.068 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.370 -0.431 6.314 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.194 0.166 9.291 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.665 -0.335 8.479 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -8.847 -2.617 7.519 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -5.444 -1.419 9.788 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -8.213 -4.974 7.815 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -4.811 -3.772 10.083 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.194 -5.552 9.097 1.00 0.00 H new ATOM 210 N TYR A 16 -8.147 1.844 5.731 1.00 0.00 N ATOM 211 CA TYR A 16 -8.832 3.091 5.392 1.00 0.00 C ATOM 212 C TYR A 16 -7.984 4.311 5.725 1.00 0.00 C ATOM 213 O TYR A 16 -8.390 5.159 6.553 1.00 0.00 O ATOM 214 CB TYR A 16 -10.182 3.173 6.107 1.00 0.00 C ATOM 215 CG TYR A 16 -11.155 2.102 5.681 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.990 2.298 4.589 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.239 0.897 6.366 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.884 1.325 4.192 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.129 -0.083 5.973 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.949 0.137 4.886 1.00 0.00 C ATOM 221 OH TYR A 16 -13.844 -0.832 4.495 1.00 0.00 O ATOM 0 H TYR A 16 -8.056 1.197 4.948 1.00 0.00 H new ATOM 0 HA TYR A 16 -9.000 3.088 4.315 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.020 3.098 7.182 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.625 4.151 5.919 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -11.939 3.227 4.041 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -10.599 0.724 7.218 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -13.529 1.494 3.342 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.183 -1.016 6.514 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.764 -1.609 5.087 1.00 0.00 H new ATOM 231 N ARG A 17 -6.811 4.399 5.076 1.00 0.00 N ATOM 232 CA ARG A 17 -5.900 5.514 5.295 1.00 0.00 C ATOM 233 C ARG A 17 -5.245 5.940 3.989 1.00 0.00 C ATOM 234 O ARG A 17 -4.058 5.709 3.781 1.00 0.00 O ATOM 235 CB ARG A 17 -4.818 5.144 6.315 1.00 0.00 C ATOM 236 CG ARG A 17 -5.346 4.918 7.724 1.00 0.00 C ATOM 237 CD ARG A 17 -4.226 4.580 8.694 1.00 0.00 C ATOM 238 NE ARG A 17 -3.238 5.655 8.791 1.00 0.00 N ATOM 239 CZ ARG A 17 -2.683 6.061 9.933 1.00 0.00 C ATOM 240 NH1 ARG A 17 -2.985 5.453 11.075 1.00 0.00 N ATOM 241 NH2 ARG A 17 -1.822 7.074 9.933 1.00 0.00 N ATOM 0 H ARG A 17 -6.480 3.710 4.400 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.485 6.346 5.687 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.311 4.240 5.979 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.071 5.938 6.341 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.866 5.813 8.066 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -6.076 4.109 7.714 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -4.648 4.386 9.680 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.733 3.663 8.372 1.00 0.00 H new ATOM 0 HE ARG A 17 -2.956 6.124 7.930 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -3.643 4.674 11.079 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.559 5.766 11.947 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -1.585 7.542 9.058 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -1.398 7.383 10.808 1.00 0.00 H new ATOM 255 N PRO A 18 -6.009 6.598 3.097 1.00 0.00 N ATOM 256 CA PRO A 18 -5.500 7.043 1.790 1.00 0.00 C ATOM 257 C PRO A 18 -4.310 7.985 1.940 1.00 0.00 C ATOM 258 O PRO A 18 -3.510 8.167 0.997 1.00 0.00 O ATOM 259 CB PRO A 18 -6.690 7.780 1.167 1.00 0.00 C ATOM 260 CG PRO A 18 -7.886 7.269 1.895 1.00 0.00 C ATOM 261 CD PRO A 18 -7.421 6.971 3.289 1.00 0.00 C ATOM 0 HA PRO A 18 -5.142 6.211 1.184 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -6.590 8.859 1.282 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -6.763 7.579 0.098 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -8.686 8.009 1.900 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.282 6.374 1.416 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.524 7.837 3.942 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -7.994 6.161 3.741 1.00 0.00 H new ATOM 269 N SER A 19 -4.197 8.563 3.141 1.00 0.00 N ATOM 270 CA SER A 19 -3.101 9.444 3.478 1.00 0.00 C ATOM 271 C SER A 19 -1.971 8.622 4.080 1.00 0.00 C ATOM 272 O SER A 19 -1.697 8.685 5.281 1.00 0.00 O ATOM 273 CB SER A 19 -3.583 10.519 4.450 1.00 0.00 C ATOM 274 OG SER A 19 -4.752 11.147 3.950 1.00 0.00 O ATOM 0 H SER A 19 -4.867 8.426 3.897 1.00 0.00 H new ATOM 0 HA SER A 19 -2.730 9.943 2.583 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.790 10.073 5.423 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.799 11.261 4.600 1.00 0.00 H new ATOM 0 HG SER A 19 -5.051 11.832 4.583 1.00 0.00 H new ATOM 280 N CYS A 20 -1.344 7.827 3.229 1.00 0.00 N ATOM 281 CA CYS A 20 -0.296 6.913 3.648 1.00 0.00 C ATOM 282 C CYS A 20 0.976 7.679 4.004 1.00 0.00 C ATOM 283 O CYS A 20 1.504 8.436 3.184 1.00 0.00 O ATOM 284 CB CYS A 20 -0.014 5.907 2.531 1.00 0.00 C ATOM 285 SG CYS A 20 1.088 4.540 3.012 1.00 0.00 S ATOM 0 H CYS A 20 -1.547 7.797 2.230 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.631 6.378 4.537 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -0.960 5.491 2.186 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.429 6.435 1.686 1.00 0.00 H new ATOM 290 N PRO A 21 1.475 7.498 5.236 1.00 0.00 N ATOM 291 CA PRO A 21 2.705 8.139 5.688 1.00 0.00 C ATOM 292 C PRO A 21 3.937 7.412 5.158 1.00 0.00 C ATOM 293 O PRO A 21 4.317 6.354 5.667 1.00 0.00 O ATOM 294 CB PRO A 21 2.617 8.036 7.210 1.00 0.00 C ATOM 295 CG PRO A 21 1.786 6.824 7.472 1.00 0.00 C ATOM 296 CD PRO A 21 0.878 6.645 6.280 1.00 0.00 C ATOM 0 HA PRO A 21 2.802 9.165 5.334 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.607 7.939 7.656 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.160 8.927 7.639 1.00 0.00 H new ATOM 0 HG2 PRO A 21 2.417 5.946 7.611 1.00 0.00 H new ATOM 0 HG3 PRO A 21 1.204 6.946 8.385 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.835 5.602 5.965 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.143 6.951 6.508 1.00 0.00 H new ATOM 304 N THR A 22 4.553 7.976 4.130 1.00 0.00 N ATOM 305 CA THR A 22 5.684 7.337 3.474 1.00 0.00 C ATOM 306 C THR A 22 6.975 7.536 4.276 1.00 0.00 C ATOM 307 O THR A 22 7.922 8.199 3.847 1.00 0.00 O ATOM 308 CB THR A 22 5.841 7.837 2.016 1.00 0.00 C ATOM 309 OG1 THR A 22 6.994 7.245 1.401 1.00 0.00 O ATOM 310 CG2 THR A 22 5.935 9.356 1.959 1.00 0.00 C ATOM 0 H THR A 22 4.288 8.877 3.731 1.00 0.00 H new ATOM 0 HA THR A 22 5.484 6.266 3.434 1.00 0.00 H new ATOM 0 HB THR A 22 4.952 7.532 1.464 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.793 7.464 1.925 1.00 0.00 H new ATOM 0 HG21 THR A 22 6.045 9.675 0.923 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.029 9.793 2.379 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.799 9.689 2.534 1.00 0.00 H new ATOM 318 N ASP A 23 6.994 6.951 5.465 1.00 0.00 N ATOM 319 CA ASP A 23 8.178 6.975 6.315 1.00 0.00 C ATOM 320 C ASP A 23 9.183 5.929 5.851 1.00 0.00 C ATOM 321 O ASP A 23 10.392 6.099 5.999 1.00 0.00 O ATOM 322 CB ASP A 23 7.794 6.719 7.776 1.00 0.00 C ATOM 323 CG ASP A 23 9.004 6.661 8.690 1.00 0.00 C ATOM 324 OD1 ASP A 23 9.653 7.713 8.893 1.00 0.00 O ATOM 325 OD2 ASP A 23 9.302 5.572 9.218 1.00 0.00 O ATOM 0 H ASP A 23 6.200 6.452 5.865 1.00 0.00 H new ATOM 0 HA ASP A 23 8.635 7.962 6.240 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.123 7.508 8.116 1.00 0.00 H new ATOM 0 HB3 ASP A 23 7.244 5.780 7.845 1.00 0.00 H new ATOM 330 N ARG A 24 8.673 4.857 5.261 1.00 0.00 N ATOM 331 CA ARG A 24 9.522 3.755 4.830 1.00 0.00 C ATOM 332 C ARG A 24 9.664 3.736 3.310 1.00 0.00 C ATOM 333 O ARG A 24 9.993 2.707 2.720 1.00 0.00 O ATOM 334 CB ARG A 24 8.958 2.424 5.329 1.00 0.00 C ATOM 335 CG ARG A 24 8.692 2.403 6.829 1.00 0.00 C ATOM 336 CD ARG A 24 8.345 1.009 7.323 1.00 0.00 C ATOM 337 NE ARG A 24 7.232 0.424 6.581 1.00 0.00 N ATOM 338 CZ ARG A 24 7.219 -0.832 6.141 1.00 0.00 C ATOM 339 NH1 ARG A 24 8.206 -1.660 6.447 1.00 0.00 N ATOM 340 NH2 ARG A 24 6.204 -1.274 5.416 1.00 0.00 N ATOM 0 H ARG A 24 7.679 4.727 5.070 1.00 0.00 H new ATOM 0 HA ARG A 24 10.513 3.900 5.261 1.00 0.00 H new ATOM 0 HB2 ARG A 24 8.029 2.210 4.800 1.00 0.00 H new ATOM 0 HB3 ARG A 24 9.657 1.626 5.080 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.572 2.767 7.359 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.874 3.085 7.062 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.219 0.365 7.232 1.00 0.00 H new ATOM 0 HD3 ARG A 24 8.091 1.053 8.382 1.00 0.00 H new ATOM 0 HE ARG A 24 6.420 1.010 6.389 1.00 0.00 H new ATOM 0 HH11 ARG A 24 8.983 -1.337 7.023 1.00 0.00 H new ATOM 0 HH12 ARG A 24 8.189 -2.621 6.106 1.00 0.00 H new ATOM 0 HH21 ARG A 24 5.428 -0.651 5.192 1.00 0.00 H new ATOM 0 HH22 ARG A 24 6.198 -2.237 5.081 1.00 0.00 H new ATOM 354 N GLY A 25 9.395 4.879 2.683 1.00 0.00 N ATOM 355 CA GLY A 25 9.580 5.014 1.247 1.00 0.00 C ATOM 356 C GLY A 25 8.624 4.162 0.432 1.00 0.00 C ATOM 357 O GLY A 25 9.065 3.401 -0.454 1.00 0.00 O ATOM 0 H GLY A 25 9.050 5.719 3.147 1.00 0.00 H new ATOM 0 HA2 GLY A 25 9.450 6.060 0.968 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.604 4.741 0.993 1.00 0.00 H new ATOM 361 N TYR A 26 7.315 4.301 0.715 1.00 0.00 N ATOM 362 CA TYR A 26 6.298 3.534 0.007 1.00 0.00 C ATOM 363 C TYR A 26 6.258 3.952 -1.454 1.00 0.00 C ATOM 364 O TYR A 26 6.033 5.120 -1.772 1.00 0.00 O ATOM 365 CB TYR A 26 4.928 3.715 0.660 1.00 0.00 C ATOM 366 CG TYR A 26 4.874 3.191 2.077 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.060 1.842 2.334 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.648 4.039 3.154 1.00 0.00 C ATOM 369 CE1 TYR A 26 5.024 1.349 3.621 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.610 3.551 4.447 1.00 0.00 C ATOM 371 CZ TYR A 26 4.798 2.207 4.674 1.00 0.00 C ATOM 372 OH TYR A 26 4.768 1.716 5.958 1.00 0.00 O ATOM 0 H TYR A 26 6.949 4.935 1.425 1.00 0.00 H new ATOM 0 HA TYR A 26 6.556 2.477 0.062 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.669 4.774 0.660 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.176 3.203 0.060 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.236 1.165 1.511 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.500 5.094 2.979 1.00 0.00 H new ATOM 0 HE1 TYR A 26 5.172 0.295 3.802 1.00 0.00 H new ATOM 0 HE2 TYR A 26 4.434 4.222 5.275 1.00 0.00 H new ATOM 0 HH TYR A 26 4.599 2.450 6.585 1.00 0.00 H new ATOM 382 N THR A 27 6.483 2.994 -2.337 1.00 0.00 N ATOM 383 CA THR A 27 6.662 3.286 -3.744 1.00 0.00 C ATOM 384 C THR A 27 5.328 3.291 -4.480 1.00 0.00 C ATOM 385 O THR A 27 5.037 4.205 -5.252 1.00 0.00 O ATOM 386 CB THR A 27 7.612 2.256 -4.384 1.00 0.00 C ATOM 387 OG1 THR A 27 8.768 2.091 -3.551 1.00 0.00 O ATOM 388 CG2 THR A 27 8.043 2.695 -5.777 1.00 0.00 C ATOM 0 H THR A 27 6.546 2.004 -2.100 1.00 0.00 H new ATOM 0 HA THR A 27 7.101 4.280 -3.828 1.00 0.00 H new ATOM 0 HB THR A 27 7.081 1.309 -4.476 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.372 1.435 -3.956 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.713 1.948 -6.203 1.00 0.00 H new ATOM 0 HG22 THR A 27 7.164 2.800 -6.414 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.561 3.652 -5.713 1.00 0.00 H new ATOM 396 N GLY A 28 4.512 2.286 -4.216 1.00 0.00 N ATOM 397 CA GLY A 28 3.260 2.151 -4.925 1.00 0.00 C ATOM 398 C GLY A 28 2.066 2.167 -3.999 1.00 0.00 C ATOM 399 O GLY A 28 2.197 1.912 -2.797 1.00 0.00 O ATOM 0 H GLY A 28 4.694 1.560 -3.523 1.00 0.00 H new ATOM 0 HA2 GLY A 28 3.166 2.962 -5.648 1.00 0.00 H new ATOM 0 HA3 GLY A 28 3.265 1.219 -5.490 1.00 0.00 H new ATOM 403 N SER A 29 0.905 2.473 -4.558 1.00 0.00 N ATOM 404 CA SER A 29 -0.334 2.484 -3.804 1.00 0.00 C ATOM 405 C SER A 29 -1.385 1.654 -4.531 1.00 0.00 C ATOM 406 O SER A 29 -1.694 1.903 -5.700 1.00 0.00 O ATOM 407 CB SER A 29 -0.833 3.921 -3.613 1.00 0.00 C ATOM 408 OG SER A 29 -1.960 3.976 -2.752 1.00 0.00 O ATOM 0 H SER A 29 0.798 2.719 -5.542 1.00 0.00 H new ATOM 0 HA SER A 29 -0.153 2.050 -2.821 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.030 4.533 -3.201 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.094 4.347 -4.582 1.00 0.00 H new ATOM 0 HG SER A 29 -2.250 4.907 -2.652 1.00 0.00 H new ATOM 414 N CYS A 30 -1.909 0.663 -3.844 1.00 0.00 N ATOM 415 CA CYS A 30 -2.950 -0.189 -4.395 1.00 0.00 C ATOM 416 C CYS A 30 -4.148 -0.172 -3.456 1.00 0.00 C ATOM 417 O CYS A 30 -3.984 0.029 -2.255 1.00 0.00 O ATOM 418 CB CYS A 30 -2.429 -1.623 -4.557 1.00 0.00 C ATOM 419 SG CYS A 30 -0.883 -1.772 -5.517 1.00 0.00 S ATOM 0 H CYS A 30 -1.630 0.423 -2.893 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.246 0.183 -5.376 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.268 -2.050 -3.567 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.200 -2.222 -5.041 1.00 0.00 H new ATOM 424 N ARG A 31 -5.348 -0.364 -3.978 1.00 0.00 N ATOM 425 CA ARG A 31 -6.519 -0.410 -3.118 1.00 0.00 C ATOM 426 C ARG A 31 -6.764 -1.844 -2.676 1.00 0.00 C ATOM 427 O ARG A 31 -7.281 -2.666 -3.433 1.00 0.00 O ATOM 428 CB ARG A 31 -7.758 0.175 -3.812 1.00 0.00 C ATOM 429 CG ARG A 31 -8.955 0.342 -2.880 1.00 0.00 C ATOM 430 CD ARG A 31 -9.890 -0.861 -2.920 1.00 0.00 C ATOM 431 NE ARG A 31 -10.388 -1.220 -1.590 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.649 -1.050 -1.182 1.00 0.00 C ATOM 433 NH1 ARG A 31 -12.533 -0.434 -1.958 1.00 0.00 N ATOM 434 NH2 ARG A 31 -12.023 -1.492 0.014 1.00 0.00 N ATOM 0 H ARG A 31 -5.536 -0.488 -4.973 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.330 0.208 -2.241 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.502 1.145 -4.239 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -8.041 -0.474 -4.641 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -8.601 0.491 -1.860 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -9.508 1.239 -3.159 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -10.733 -0.642 -3.575 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.365 -1.713 -3.351 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.726 -1.628 -0.930 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -12.252 -0.086 -2.875 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -13.493 -0.309 -1.638 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.348 -1.960 0.619 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.985 -1.363 0.327 1.00 0.00 H new ATOM 448 N TYR A 32 -6.378 -2.133 -1.447 1.00 0.00 N ATOM 449 CA TYR A 32 -6.523 -3.463 -0.893 1.00 0.00 C ATOM 450 C TYR A 32 -7.930 -3.624 -0.332 1.00 0.00 C ATOM 451 O TYR A 32 -8.593 -2.628 -0.031 1.00 0.00 O ATOM 452 CB TYR A 32 -5.469 -3.696 0.200 1.00 0.00 C ATOM 453 CG TYR A 32 -5.289 -5.148 0.595 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.412 -5.969 -0.099 1.00 0.00 C ATOM 455 CD2 TYR A 32 -5.992 -5.694 1.662 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.243 -7.296 0.256 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.830 -7.018 2.021 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.955 -7.815 1.315 1.00 0.00 C ATOM 459 OH TYR A 32 -4.796 -9.135 1.669 1.00 0.00 O ATOM 0 H TYR A 32 -5.958 -1.456 -0.810 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.369 -4.205 -1.676 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.512 -3.305 -0.145 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.747 -3.123 1.085 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.852 -5.566 -0.930 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.677 -5.073 2.220 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.556 -7.922 -0.295 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.387 -7.427 2.851 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.370 -9.339 2.437 1.00 0.00 H new ATOM 469 N PHE A 33 -8.380 -4.864 -0.214 1.00 0.00 N ATOM 470 CA PHE A 33 -9.735 -5.171 0.234 1.00 0.00 C ATOM 471 C PHE A 33 -10.145 -4.330 1.450 1.00 0.00 C ATOM 472 O PHE A 33 -11.226 -3.743 1.464 1.00 0.00 O ATOM 473 CB PHE A 33 -9.834 -6.662 0.566 1.00 0.00 C ATOM 474 CG PHE A 33 -11.241 -7.185 0.617 1.00 0.00 C ATOM 475 CD1 PHE A 33 -11.858 -7.646 -0.533 1.00 0.00 C ATOM 476 CD2 PHE A 33 -11.944 -7.223 1.810 1.00 0.00 C ATOM 477 CE1 PHE A 33 -13.147 -8.135 -0.496 1.00 0.00 C ATOM 478 CE2 PHE A 33 -13.235 -7.711 1.851 1.00 0.00 C ATOM 479 CZ PHE A 33 -13.836 -8.168 0.698 1.00 0.00 C ATOM 0 H PHE A 33 -7.818 -5.688 -0.426 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.422 -4.923 -0.575 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.274 -7.227 -0.179 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -9.355 -6.842 1.529 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.323 -7.622 -1.471 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -11.478 -6.867 2.717 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -13.616 -8.492 -1.401 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -13.774 -7.735 2.787 1.00 0.00 H new ATOM 0 HZ PHE A 33 -14.845 -8.551 0.730 1.00 0.00 H new ATOM 489 N LEU A 34 -9.271 -4.242 2.449 1.00 0.00 N ATOM 490 CA LEU A 34 -9.619 -3.561 3.695 1.00 0.00 C ATOM 491 C LEU A 34 -9.013 -2.159 3.797 1.00 0.00 C ATOM 492 O LEU A 34 -9.127 -1.519 4.843 1.00 0.00 O ATOM 493 CB LEU A 34 -9.184 -4.380 4.920 1.00 0.00 C ATOM 494 CG LEU A 34 -9.916 -5.708 5.157 1.00 0.00 C ATOM 495 CD1 LEU A 34 -11.423 -5.537 5.022 1.00 0.00 C ATOM 496 CD2 LEU A 34 -9.402 -6.790 4.221 1.00 0.00 C ATOM 0 H LEU A 34 -8.327 -4.628 2.423 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.704 -3.463 3.681 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -8.119 -4.591 4.827 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -9.310 -3.759 5.807 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.708 -6.024 6.179 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.915 -6.494 5.195 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.774 -4.811 5.755 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.661 -5.183 4.019 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.938 -7.720 4.411 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -9.562 -6.483 3.187 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -8.337 -6.944 4.393 1.00 0.00 H new ATOM 508 N GLY A 35 -8.368 -1.666 2.745 1.00 0.00 N ATOM 509 CA GLY A 35 -7.839 -0.317 2.821 1.00 0.00 C ATOM 510 C GLY A 35 -6.766 -0.006 1.798 1.00 0.00 C ATOM 511 O GLY A 35 -6.802 -0.494 0.672 1.00 0.00 O ATOM 0 H GLY A 35 -8.205 -2.158 1.867 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.659 0.389 2.695 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.430 -0.156 3.819 1.00 0.00 H new ATOM 515 N THR A 36 -5.800 0.802 2.206 1.00 0.00 N ATOM 516 CA THR A 36 -4.789 1.329 1.304 1.00 0.00 C ATOM 517 C THR A 36 -3.501 0.512 1.383 1.00 0.00 C ATOM 518 O THR A 36 -2.848 0.472 2.418 1.00 0.00 O ATOM 519 CB THR A 36 -4.478 2.791 1.661 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.703 3.483 1.950 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.753 3.488 0.520 1.00 0.00 C ATOM 0 H THR A 36 -5.695 1.111 3.172 1.00 0.00 H new ATOM 0 HA THR A 36 -5.182 1.268 0.289 1.00 0.00 H new ATOM 0 HB THR A 36 -3.829 2.804 2.537 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.891 4.127 1.236 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.545 4.521 0.798 1.00 0.00 H new ATOM 0 HG22 THR A 36 -2.815 2.971 0.315 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.379 3.472 -0.372 1.00 0.00 H new ATOM 529 N CYS A 37 -3.145 -0.136 0.289 1.00 0.00 N ATOM 530 CA CYS A 37 -1.949 -0.962 0.236 1.00 0.00 C ATOM 531 C CYS A 37 -0.730 -0.125 -0.140 1.00 0.00 C ATOM 532 O CYS A 37 -0.592 0.314 -1.283 1.00 0.00 O ATOM 533 CB CYS A 37 -2.143 -2.104 -0.768 1.00 0.00 C ATOM 534 SG CYS A 37 -0.662 -3.126 -1.041 1.00 0.00 S ATOM 0 H CYS A 37 -3.672 -0.106 -0.584 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.778 -1.387 1.225 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.952 -2.745 -0.418 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.460 -1.683 -1.722 1.00 0.00 H new ATOM 539 N CYS A 38 0.144 0.101 0.832 1.00 0.00 N ATOM 540 CA CYS A 38 1.355 0.877 0.613 1.00 0.00 C ATOM 541 C CYS A 38 2.546 -0.054 0.431 1.00 0.00 C ATOM 542 O CYS A 38 2.977 -0.720 1.378 1.00 0.00 O ATOM 543 CB CYS A 38 1.598 1.811 1.795 1.00 0.00 C ATOM 544 SG CYS A 38 0.204 2.920 2.168 1.00 0.00 S ATOM 0 H CYS A 38 0.034 -0.245 1.785 1.00 0.00 H new ATOM 0 HA CYS A 38 1.233 1.474 -0.290 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.817 1.211 2.678 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.483 2.414 1.591 1.00 0.00 H new ATOM 549 N THR A 39 3.085 -0.095 -0.777 1.00 0.00 N ATOM 550 CA THR A 39 4.128 -1.051 -1.103 1.00 0.00 C ATOM 551 C THR A 39 5.432 -0.380 -1.539 1.00 0.00 C ATOM 552 O THR A 39 5.478 0.317 -2.550 1.00 0.00 O ATOM 553 CB THR A 39 3.654 -2.007 -2.214 1.00 0.00 C ATOM 554 OG1 THR A 39 3.034 -1.267 -3.277 1.00 0.00 O ATOM 555 CG2 THR A 39 2.676 -3.031 -1.664 1.00 0.00 C ATOM 0 H THR A 39 2.818 0.521 -1.545 1.00 0.00 H new ATOM 0 HA THR A 39 4.331 -1.608 -0.189 1.00 0.00 H new ATOM 0 HB THR A 39 4.526 -2.532 -2.604 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.589 -0.491 -3.502 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.355 -3.695 -2.466 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.162 -3.615 -0.882 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.808 -2.519 -1.248 1.00 0.00 H new ATOM 563 N PRO A 40 6.496 -0.521 -0.739 1.00 0.00 N ATOM 564 CA PRO A 40 7.848 -0.252 -1.175 1.00 0.00 C ATOM 565 C PRO A 40 8.543 -1.537 -1.637 1.00 0.00 C ATOM 566 O PRO A 40 8.419 -1.944 -2.796 1.00 0.00 O ATOM 567 CB PRO A 40 8.513 0.312 0.086 1.00 0.00 C ATOM 568 CG PRO A 40 7.660 -0.137 1.241 1.00 0.00 C ATOM 569 CD PRO A 40 6.472 -0.885 0.675 1.00 0.00 C ATOM 0 HA PRO A 40 7.897 0.427 -2.026 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.533 -0.058 0.188 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.571 1.400 0.043 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.232 -0.779 1.911 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.328 0.720 1.827 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.569 -1.961 0.816 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.540 -0.583 1.153 1.00 0.00 H new ATOM 577 N ALA A 41 9.213 -2.204 -0.705 1.00 0.00 N ATOM 578 CA ALA A 41 9.911 -3.451 -0.984 1.00 0.00 C ATOM 579 C ALA A 41 10.333 -4.122 0.319 1.00 0.00 C ATOM 580 O ALA A 41 11.495 -4.496 0.488 1.00 0.00 O ATOM 581 CB ALA A 41 11.123 -3.201 -1.875 1.00 0.00 C ATOM 0 H ALA A 41 9.287 -1.895 0.264 1.00 0.00 H new ATOM 0 HA ALA A 41 9.231 -4.118 -1.514 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.631 -4.145 -2.072 1.00 0.00 H new ATOM 0 HB2 ALA A 41 10.797 -2.761 -2.817 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.809 -2.518 -1.373 1.00 0.00 H new ATOM 587 N ASP A 42 9.392 -4.277 1.243 1.00 0.00 N ATOM 588 CA ASP A 42 9.698 -4.865 2.536 1.00 0.00 C ATOM 589 C ASP A 42 8.848 -6.104 2.780 1.00 0.00 C ATOM 590 O ASP A 42 9.404 -7.117 3.259 1.00 0.00 O ATOM 591 CB ASP A 42 9.516 -3.845 3.671 1.00 0.00 C ATOM 592 CG ASP A 42 8.066 -3.509 3.970 1.00 0.00 C ATOM 593 OD1 ASP A 42 7.436 -2.788 3.174 1.00 0.00 O ATOM 594 OD2 ASP A 42 7.567 -3.921 5.045 1.00 0.00 O ATOM 595 OXT ASP A 42 7.641 -6.081 2.462 1.00 0.00 O ATOM 0 H ASP A 42 8.417 -4.005 1.120 1.00 0.00 H new ATOM 0 HA ASP A 42 10.746 -5.165 2.525 1.00 0.00 H new ATOM 0 HB2 ASP A 42 9.982 -4.236 4.576 1.00 0.00 H new ATOM 0 HB3 ASP A 42 10.045 -2.928 3.411 1.00 0.00 H new