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 Set 1.1: A 9 SER OG : rot -52:sc= 0.687 USER MOD Set 1.2: A 39 THR OG1 : rot 127:sc= 0.894 USER MOD Single : A 2 THR OG1 : rot -20:sc= 0.194 USER MOD Single : A 5 SER OG : rot 180:sc= -0.0238 USER MOD Single : A 8 ASN : amide:sc=-0.00994 K(o=-0.0099,f=-1.9) USER MOD Single : A 10 LYS NZ :NH3+ -116:sc= 0.779 (180deg=-0.00787) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 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 -35:sc= 0.795 USER MOD Single : A 26 TYR OH : rot 165:sc= 0 USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.208 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 -140:sc= 0.272 USER MOD ----------------------------------------------------------------- ATOM 10 N THR A 2 0.273 -6.663 8.609 1.00 0.00 N ATOM 11 CA THR A 2 -0.691 -6.550 7.522 1.00 0.00 C ATOM 12 C THR A 2 0.022 -6.305 6.193 1.00 0.00 C ATOM 13 O THR A 2 -0.071 -5.226 5.604 1.00 0.00 O ATOM 14 CB THR A 2 -1.708 -5.418 7.792 1.00 0.00 C ATOM 15 OG1 THR A 2 -1.033 -4.227 8.228 1.00 0.00 O ATOM 16 CG2 THR A 2 -2.724 -5.838 8.843 1.00 0.00 C ATOM 0 HA THR A 2 -1.235 -7.493 7.463 1.00 0.00 H new ATOM 0 HB THR A 2 -2.232 -5.213 6.858 1.00 0.00 H new ATOM 0 HG1 THR A 2 -0.140 -4.459 8.558 1.00 0.00 H new ATOM 0 HG21 THR A 2 -3.428 -5.024 9.014 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.265 -6.718 8.495 1.00 0.00 H new ATOM 0 HG23 THR A 2 -2.208 -6.074 9.774 1.00 0.00 H new ATOM 24 N ALA A 3 0.736 -7.322 5.733 1.00 0.00 N ATOM 25 CA ALA A 3 1.544 -7.214 4.531 1.00 0.00 C ATOM 26 C ALA A 3 0.707 -7.395 3.270 1.00 0.00 C ATOM 27 O ALA A 3 -0.310 -8.092 3.271 1.00 0.00 O ATOM 28 CB ALA A 3 2.676 -8.230 4.569 1.00 0.00 C ATOM 0 H ALA A 3 0.771 -8.238 6.180 1.00 0.00 H new ATOM 0 HA ALA A 3 1.966 -6.209 4.501 1.00 0.00 H new ATOM 0 HB1 ALA A 3 3.276 -8.141 3.663 1.00 0.00 H new ATOM 0 HB2 ALA A 3 3.304 -8.043 5.440 1.00 0.00 H new ATOM 0 HB3 ALA A 3 2.260 -9.236 4.631 1.00 0.00 H new ATOM 34 N CYS A 4 1.138 -6.746 2.203 1.00 0.00 N ATOM 35 CA CYS A 4 0.511 -6.881 0.901 1.00 0.00 C ATOM 36 C CYS A 4 1.567 -6.686 -0.182 1.00 0.00 C ATOM 37 O CYS A 4 2.733 -6.420 0.126 1.00 0.00 O ATOM 38 CB CYS A 4 -0.630 -5.869 0.745 1.00 0.00 C ATOM 39 SG CYS A 4 -0.124 -4.132 0.952 1.00 0.00 S ATOM 0 H CYS A 4 1.935 -6.109 2.215 1.00 0.00 H new ATOM 0 HA CYS A 4 0.081 -7.878 0.805 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -1.075 -5.990 -0.242 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -1.406 -6.099 1.475 1.00 0.00 H new ATOM 44 N SER A 5 1.184 -6.836 -1.443 1.00 0.00 N ATOM 45 CA SER A 5 2.137 -6.697 -2.534 1.00 0.00 C ATOM 46 C SER A 5 1.471 -6.148 -3.787 1.00 0.00 C ATOM 47 O SER A 5 0.314 -6.461 -4.082 1.00 0.00 O ATOM 48 CB SER A 5 2.787 -8.048 -2.840 1.00 0.00 C ATOM 49 OG SER A 5 3.438 -8.574 -1.690 1.00 0.00 O ATOM 0 H SER A 5 0.230 -7.052 -1.733 1.00 0.00 H new ATOM 0 HA SER A 5 2.903 -5.988 -2.220 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.028 -8.750 -3.186 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.508 -7.933 -3.650 1.00 0.00 H new ATOM 0 HG SER A 5 3.844 -9.438 -1.911 1.00 0.00 H new ATOM 55 N CYS A 6 2.209 -5.324 -4.511 1.00 0.00 N ATOM 56 CA CYS A 6 1.757 -4.790 -5.783 1.00 0.00 C ATOM 57 C CYS A 6 2.747 -5.172 -6.878 1.00 0.00 C ATOM 58 O CYS A 6 3.757 -4.490 -7.085 1.00 0.00 O ATOM 59 CB CYS A 6 1.610 -3.267 -5.713 1.00 0.00 C ATOM 60 SG CYS A 6 0.329 -2.693 -4.556 1.00 0.00 S ATOM 0 H CYS A 6 3.138 -5.007 -4.233 1.00 0.00 H new ATOM 0 HA CYS A 6 0.780 -5.215 -6.013 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.567 -2.834 -5.422 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.379 -2.889 -6.709 1.00 0.00 H new ATOM 65 N GLY A 7 2.473 -6.286 -7.544 1.00 0.00 N ATOM 66 CA GLY A 7 3.339 -6.755 -8.605 1.00 0.00 C ATOM 67 C GLY A 7 4.655 -7.269 -8.068 1.00 0.00 C ATOM 68 O GLY A 7 4.748 -8.415 -7.631 1.00 0.00 O ATOM 0 H GLY A 7 1.660 -6.876 -7.366 1.00 0.00 H new ATOM 0 HA2 GLY A 7 2.838 -7.548 -9.160 1.00 0.00 H new ATOM 0 HA3 GLY A 7 3.525 -5.943 -9.308 1.00 0.00 H new ATOM 72 N ASN A 8 5.670 -6.418 -8.086 1.00 0.00 N ATOM 73 CA ASN A 8 6.976 -6.786 -7.559 1.00 0.00 C ATOM 74 C ASN A 8 7.193 -6.168 -6.183 1.00 0.00 C ATOM 75 O ASN A 8 8.006 -6.654 -5.397 1.00 0.00 O ATOM 76 CB ASN A 8 8.095 -6.335 -8.506 1.00 0.00 C ATOM 77 CG ASN A 8 8.153 -7.137 -9.792 1.00 0.00 C ATOM 78 OD1 ASN A 8 7.138 -7.608 -10.308 1.00 0.00 O ATOM 79 ND2 ASN A 8 9.350 -7.294 -10.326 1.00 0.00 N ATOM 0 H ASN A 8 5.615 -5.470 -8.459 1.00 0.00 H new ATOM 0 HA ASN A 8 7.005 -7.872 -7.472 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.953 -5.282 -8.749 1.00 0.00 H new ATOM 0 HB3 ASN A 8 9.052 -6.417 -7.991 1.00 0.00 H new ATOM 0 HD21 ASN A 8 9.456 -7.819 -11.194 1.00 0.00 H new ATOM 0 HD22 ASN A 8 10.168 -6.890 -9.871 1.00 0.00 H new ATOM 86 N SER A 9 6.445 -5.112 -5.884 1.00 0.00 N ATOM 87 CA SER A 9 6.658 -4.363 -4.652 1.00 0.00 C ATOM 88 C SER A 9 5.937 -5.025 -3.477 1.00 0.00 C ATOM 89 O SER A 9 4.855 -5.589 -3.638 1.00 0.00 O ATOM 90 CB SER A 9 6.187 -2.914 -4.824 1.00 0.00 C ATOM 91 OG SER A 9 4.821 -2.852 -5.207 1.00 0.00 O ATOM 0 H SER A 9 5.691 -4.757 -6.473 1.00 0.00 H new ATOM 0 HA SER A 9 7.726 -4.361 -4.434 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.329 -2.371 -3.890 1.00 0.00 H new ATOM 0 HB3 SER A 9 6.800 -2.418 -5.577 1.00 0.00 H new ATOM 0 HG SER A 9 4.675 -3.420 -5.992 1.00 0.00 H new ATOM 97 N LYS A 10 6.546 -4.954 -2.297 1.00 0.00 N ATOM 98 CA LYS A 10 5.959 -5.536 -1.088 1.00 0.00 C ATOM 99 C LYS A 10 5.868 -4.481 -0.004 1.00 0.00 C ATOM 100 O LYS A 10 6.730 -3.615 0.079 1.00 0.00 O ATOM 101 CB LYS A 10 6.805 -6.694 -0.561 1.00 0.00 C ATOM 102 CG LYS A 10 6.966 -7.859 -1.519 1.00 0.00 C ATOM 103 CD LYS A 10 7.766 -8.969 -0.863 1.00 0.00 C ATOM 104 CE LYS A 10 9.137 -8.475 -0.432 1.00 0.00 C ATOM 105 NZ LYS A 10 9.678 -9.258 0.709 1.00 0.00 N ATOM 0 H LYS A 10 7.447 -4.499 -2.149 1.00 0.00 H new ATOM 0 HA LYS A 10 4.968 -5.908 -1.348 1.00 0.00 H new ATOM 0 HB2 LYS A 10 7.794 -6.314 -0.305 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.356 -7.061 0.362 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.986 -8.233 -1.816 1.00 0.00 H new ATOM 0 HG3 LYS A 10 7.469 -7.526 -2.427 1.00 0.00 H new ATOM 0 HD2 LYS A 10 7.224 -9.349 0.003 1.00 0.00 H new ATOM 0 HD3 LYS A 10 7.878 -9.801 -1.559 1.00 0.00 H new ATOM 0 HE2 LYS A 10 9.826 -8.538 -1.274 1.00 0.00 H new ATOM 0 HE3 LYS A 10 9.072 -7.424 -0.152 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.780 -8.638 1.538 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 9.026 -10.036 0.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 10.607 -9.649 0.452 1.00 0.00 H new ATOM 119 N GLY A 11 4.841 -4.550 0.831 1.00 0.00 N ATOM 120 CA GLY A 11 4.712 -3.585 1.900 1.00 0.00 C ATOM 121 C GLY A 11 3.559 -3.880 2.825 1.00 0.00 C ATOM 122 O GLY A 11 3.168 -5.035 2.997 1.00 0.00 O ATOM 0 H GLY A 11 4.101 -5.251 0.787 1.00 0.00 H new ATOM 0 HA2 GLY A 11 5.637 -3.564 2.477 1.00 0.00 H new ATOM 0 HA3 GLY A 11 4.581 -2.591 1.471 1.00 0.00 H new ATOM 126 N ILE A 12 2.994 -2.826 3.393 1.00 0.00 N ATOM 127 CA ILE A 12 1.962 -2.949 4.410 1.00 0.00 C ATOM 128 C ILE A 12 0.723 -2.169 3.983 1.00 0.00 C ATOM 129 O ILE A 12 0.836 -1.050 3.481 1.00 0.00 O ATOM 130 CB ILE A 12 2.459 -2.403 5.776 1.00 0.00 C ATOM 131 CG1 ILE A 12 3.719 -3.148 6.238 1.00 0.00 C ATOM 132 CG2 ILE A 12 1.366 -2.502 6.834 1.00 0.00 C ATOM 133 CD1 ILE A 12 3.522 -4.637 6.428 1.00 0.00 C ATOM 0 H ILE A 12 3.238 -1.863 3.162 1.00 0.00 H new ATOM 0 HA ILE A 12 1.720 -4.006 4.521 1.00 0.00 H new ATOM 0 HB ILE A 12 2.711 -1.351 5.642 1.00 0.00 H new ATOM 0 HG12 ILE A 12 4.511 -2.988 5.507 1.00 0.00 H new ATOM 0 HG13 ILE A 12 4.060 -2.715 7.178 1.00 0.00 H new ATOM 0 HG21 ILE A 12 1.740 -2.113 7.781 1.00 0.00 H new ATOM 0 HG22 ILE A 12 0.501 -1.919 6.519 1.00 0.00 H new ATOM 0 HG23 ILE A 12 1.075 -3.545 6.960 1.00 0.00 H new ATOM 0 HD11 ILE A 12 4.458 -5.089 6.755 1.00 0.00 H new ATOM 0 HD12 ILE A 12 2.754 -4.809 7.182 1.00 0.00 H new ATOM 0 HD13 ILE A 12 3.212 -5.086 5.485 1.00 0.00 H new ATOM 145 N TYR A 13 -0.453 -2.752 4.164 1.00 0.00 N ATOM 146 CA TYR A 13 -1.679 -2.049 3.833 1.00 0.00 C ATOM 147 C TYR A 13 -2.296 -1.460 5.093 1.00 0.00 C ATOM 148 O TYR A 13 -2.272 -2.071 6.165 1.00 0.00 O ATOM 149 CB TYR A 13 -2.682 -2.955 3.092 1.00 0.00 C ATOM 150 CG TYR A 13 -3.447 -3.929 3.965 1.00 0.00 C ATOM 151 CD1 TYR A 13 -2.911 -5.165 4.295 1.00 0.00 C ATOM 152 CD2 TYR A 13 -4.716 -3.613 4.446 1.00 0.00 C ATOM 153 CE1 TYR A 13 -3.610 -6.060 5.081 1.00 0.00 C ATOM 154 CE2 TYR A 13 -5.418 -4.502 5.235 1.00 0.00 C ATOM 155 CZ TYR A 13 -4.862 -5.722 5.548 1.00 0.00 C ATOM 156 OH TYR A 13 -5.565 -6.611 6.329 1.00 0.00 O ATOM 0 H TYR A 13 -0.582 -3.694 4.532 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.428 -1.237 3.151 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.399 -2.322 2.569 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.142 -3.521 2.333 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -1.930 -5.432 3.931 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -5.157 -2.659 4.198 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -3.178 -7.019 5.328 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.399 -4.242 5.605 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.428 -6.218 6.575 1.00 0.00 H new ATOM 166 N TRP A 14 -2.831 -0.266 4.943 1.00 0.00 N ATOM 167 CA TRP A 14 -3.437 0.468 6.037 1.00 0.00 C ATOM 168 C TRP A 14 -4.948 0.418 5.882 1.00 0.00 C ATOM 169 O TRP A 14 -5.452 0.318 4.763 1.00 0.00 O ATOM 170 CB TRP A 14 -2.952 1.924 6.030 1.00 0.00 C ATOM 171 CG TRP A 14 -1.461 2.074 6.177 1.00 0.00 C ATOM 172 CD1 TRP A 14 -0.508 1.750 5.253 1.00 0.00 C ATOM 173 CD2 TRP A 14 -0.757 2.603 7.310 1.00 0.00 C ATOM 174 NE1 TRP A 14 0.743 2.032 5.747 1.00 0.00 N ATOM 175 CE2 TRP A 14 0.619 2.558 7.004 1.00 0.00 C ATOM 176 CE3 TRP A 14 -1.152 3.107 8.551 1.00 0.00 C ATOM 177 CZ2 TRP A 14 1.593 2.996 7.894 1.00 0.00 C ATOM 178 CZ3 TRP A 14 -0.182 3.542 9.434 1.00 0.00 C ATOM 179 CH2 TRP A 14 1.177 3.485 9.102 1.00 0.00 C ATOM 0 H TRP A 14 -2.858 0.228 4.051 1.00 0.00 H new ATOM 0 HA TRP A 14 -3.150 0.016 6.987 1.00 0.00 H new ATOM 0 HB2 TRP A 14 -3.264 2.396 5.098 1.00 0.00 H new ATOM 0 HB3 TRP A 14 -3.443 2.463 6.840 1.00 0.00 H new ATOM 0 HD1 TRP A 14 -0.709 1.333 4.277 1.00 0.00 H new ATOM 0 HE1 TRP A 14 1.623 1.874 5.255 1.00 0.00 H new ATOM 0 HE3 TRP A 14 -2.198 3.156 8.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 14 2.642 2.952 7.640 1.00 0.00 H new ATOM 0 HZ3 TRP A 14 -0.477 3.933 10.397 1.00 0.00 H new ATOM 0 HH2 TRP A 14 1.911 3.834 9.813 1.00 0.00 H new ATOM 190 N PHE A 15 -5.671 0.490 6.982 1.00 0.00 N ATOM 191 CA PHE A 15 -7.117 0.357 6.937 1.00 0.00 C ATOM 192 C PHE A 15 -7.773 1.660 6.502 1.00 0.00 C ATOM 193 O PHE A 15 -8.039 2.539 7.322 1.00 0.00 O ATOM 194 CB PHE A 15 -7.663 -0.102 8.289 1.00 0.00 C ATOM 195 CG PHE A 15 -7.338 -1.535 8.597 1.00 0.00 C ATOM 196 CD1 PHE A 15 -6.140 -1.877 9.202 1.00 0.00 C ATOM 197 CD2 PHE A 15 -8.231 -2.543 8.272 1.00 0.00 C ATOM 198 CE1 PHE A 15 -5.838 -3.197 9.476 1.00 0.00 C ATOM 199 CE2 PHE A 15 -7.936 -3.865 8.546 1.00 0.00 C ATOM 200 CZ PHE A 15 -6.738 -4.193 9.149 1.00 0.00 C ATOM 0 H PHE A 15 -5.285 0.639 7.914 1.00 0.00 H new ATOM 0 HA PHE A 15 -7.361 -0.404 6.196 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -7.255 0.534 9.074 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -8.745 0.030 8.302 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -5.434 -1.103 9.463 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -9.169 -2.293 7.799 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.899 -3.450 9.946 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -8.642 -4.641 8.289 1.00 0.00 H new ATOM 0 HZ PHE A 15 -6.505 -5.225 9.364 1.00 0.00 H new ATOM 210 N TYR A 16 -8.011 1.765 5.196 1.00 0.00 N ATOM 211 CA TYR A 16 -8.677 2.920 4.595 1.00 0.00 C ATOM 212 C TYR A 16 -7.924 4.215 4.874 1.00 0.00 C ATOM 213 O TYR A 16 -8.358 5.036 5.708 1.00 0.00 O ATOM 214 CB TYR A 16 -10.122 3.033 5.083 1.00 0.00 C ATOM 215 CG TYR A 16 -10.984 1.863 4.677 1.00 0.00 C ATOM 216 CD1 TYR A 16 -11.337 1.670 3.349 1.00 0.00 C ATOM 217 CD2 TYR A 16 -11.448 0.953 5.618 1.00 0.00 C ATOM 218 CE1 TYR A 16 -12.129 0.606 2.970 1.00 0.00 C ATOM 219 CE2 TYR A 16 -12.238 -0.116 5.247 1.00 0.00 C ATOM 220 CZ TYR A 16 -12.576 -0.285 3.921 1.00 0.00 C ATOM 221 OH TYR A 16 -13.373 -1.340 3.547 1.00 0.00 O ATOM 0 H TYR A 16 -7.746 1.048 4.521 1.00 0.00 H new ATOM 0 HA TYR A 16 -8.683 2.762 3.517 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -10.125 3.118 6.170 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -10.560 3.951 4.691 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -10.986 2.364 2.600 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -11.186 1.084 6.658 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -12.397 0.472 1.932 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -12.589 -0.816 5.991 1.00 0.00 H new ATOM 0 HH TYR A 16 -13.600 -1.874 4.337 1.00 0.00 H new ATOM 231 N ARG A 17 -6.796 4.388 4.170 1.00 0.00 N ATOM 232 CA ARG A 17 -5.998 5.595 4.287 1.00 0.00 C ATOM 233 C ARG A 17 -5.529 6.046 2.906 1.00 0.00 C ATOM 234 O ARG A 17 -4.392 5.793 2.512 1.00 0.00 O ATOM 235 CB ARG A 17 -4.798 5.370 5.214 1.00 0.00 C ATOM 236 CG ARG A 17 -5.178 5.085 6.660 1.00 0.00 C ATOM 237 CD ARG A 17 -3.950 4.992 7.549 1.00 0.00 C ATOM 238 NE ARG A 17 -4.296 4.773 8.950 1.00 0.00 N ATOM 239 CZ ARG A 17 -3.859 5.540 9.947 1.00 0.00 C ATOM 240 NH1 ARG A 17 -3.080 6.587 9.692 1.00 0.00 N ATOM 241 NH2 ARG A 17 -4.210 5.272 11.199 1.00 0.00 N ATOM 0 H ARG A 17 -6.424 3.700 3.515 1.00 0.00 H new ATOM 0 HA ARG A 17 -6.618 6.378 4.723 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -4.209 4.536 4.833 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -4.158 6.252 5.184 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -5.835 5.873 7.027 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -5.739 4.152 6.713 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -3.314 4.177 7.202 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -3.369 5.910 7.460 1.00 0.00 H new ATOM 0 HE ARG A 17 -4.907 3.989 9.178 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -2.816 6.804 8.731 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -2.747 7.173 10.457 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -4.816 4.477 11.400 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -3.873 5.862 11.960 1.00 0.00 H new ATOM 255 N PRO A 18 -6.410 6.738 2.155 1.00 0.00 N ATOM 256 CA PRO A 18 -6.137 7.166 0.770 1.00 0.00 C ATOM 257 C PRO A 18 -4.902 8.055 0.660 1.00 0.00 C ATOM 258 O PRO A 18 -4.342 8.228 -0.444 1.00 0.00 O ATOM 259 CB PRO A 18 -7.394 7.951 0.378 1.00 0.00 C ATOM 260 CG PRO A 18 -8.452 7.479 1.314 1.00 0.00 C ATOM 261 CD PRO A 18 -7.747 7.167 2.600 1.00 0.00 C ATOM 0 HA PRO A 18 -5.930 6.314 0.123 1.00 0.00 H new ATOM 0 HB2 PRO A 18 -7.234 9.025 0.473 1.00 0.00 H new ATOM 0 HB3 PRO A 18 -7.671 7.760 -0.659 1.00 0.00 H new ATOM 0 HG2 PRO A 18 -9.214 8.244 1.461 1.00 0.00 H new ATOM 0 HG3 PRO A 18 -8.957 6.597 0.921 1.00 0.00 H new ATOM 0 HD2 PRO A 18 -7.694 8.039 3.252 1.00 0.00 H new ATOM 0 HD3 PRO A 18 -8.257 6.382 3.159 1.00 0.00 H new ATOM 269 N SER A 19 -4.486 8.607 1.809 1.00 0.00 N ATOM 270 CA SER A 19 -3.293 9.426 1.876 1.00 0.00 C ATOM 271 C SER A 19 -2.244 8.710 2.723 1.00 0.00 C ATOM 272 O SER A 19 -2.169 8.892 3.942 1.00 0.00 O ATOM 273 CB SER A 19 -3.628 10.799 2.462 1.00 0.00 C ATOM 274 OG SER A 19 -4.699 11.407 1.752 1.00 0.00 O ATOM 0 H SER A 19 -4.968 8.494 2.701 1.00 0.00 H new ATOM 0 HA SER A 19 -2.893 9.580 0.874 1.00 0.00 H new ATOM 0 HB2 SER A 19 -3.897 10.694 3.513 1.00 0.00 H new ATOM 0 HB3 SER A 19 -2.748 11.441 2.420 1.00 0.00 H new ATOM 0 HG SER A 19 -4.897 12.283 2.145 1.00 0.00 H new ATOM 280 N CYS A 20 -1.454 7.876 2.066 1.00 0.00 N ATOM 281 CA CYS A 20 -0.487 7.033 2.747 1.00 0.00 C ATOM 282 C CYS A 20 0.763 7.828 3.119 1.00 0.00 C ATOM 283 O CYS A 20 1.262 8.625 2.320 1.00 0.00 O ATOM 284 CB CYS A 20 -0.120 5.853 1.842 1.00 0.00 C ATOM 285 SG CYS A 20 0.972 4.614 2.609 1.00 0.00 S ATOM 0 H CYS A 20 -1.465 7.765 1.052 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.930 6.659 3.670 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.038 5.360 1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.365 6.238 0.945 1.00 0.00 H new ATOM 290 N PRO A 21 1.269 7.645 4.354 1.00 0.00 N ATOM 291 CA PRO A 21 2.506 8.280 4.811 1.00 0.00 C ATOM 292 C PRO A 21 3.718 7.691 4.096 1.00 0.00 C ATOM 293 O PRO A 21 4.335 6.739 4.572 1.00 0.00 O ATOM 294 CB PRO A 21 2.560 7.963 6.316 1.00 0.00 C ATOM 295 CG PRO A 21 1.223 7.395 6.660 1.00 0.00 C ATOM 296 CD PRO A 21 0.677 6.799 5.397 1.00 0.00 C ATOM 0 HA PRO A 21 2.522 9.350 4.605 1.00 0.00 H new ATOM 0 HB2 PRO A 21 3.356 7.252 6.538 1.00 0.00 H new ATOM 0 HB3 PRO A 21 2.765 8.862 6.898 1.00 0.00 H new ATOM 0 HG2 PRO A 21 1.312 6.638 7.440 1.00 0.00 H new ATOM 0 HG3 PRO A 21 0.559 8.170 7.042 1.00 0.00 H new ATOM 0 HD2 PRO A 21 0.968 5.755 5.284 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -0.412 6.831 5.373 1.00 0.00 H new ATOM 304 N THR A 22 4.078 8.290 2.971 1.00 0.00 N ATOM 305 CA THR A 22 5.070 7.718 2.070 1.00 0.00 C ATOM 306 C THR A 22 6.497 7.953 2.573 1.00 0.00 C ATOM 307 O THR A 22 7.470 7.681 1.865 1.00 0.00 O ATOM 308 CB THR A 22 4.905 8.301 0.648 1.00 0.00 C ATOM 309 OG1 THR A 22 5.789 7.647 -0.269 1.00 0.00 O ATOM 310 CG2 THR A 22 5.176 9.800 0.634 1.00 0.00 C ATOM 0 H THR A 22 3.694 9.181 2.657 1.00 0.00 H new ATOM 0 HA THR A 22 4.902 6.642 2.039 1.00 0.00 H new ATOM 0 HB THR A 22 3.874 8.129 0.339 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.629 7.428 0.186 1.00 0.00 H new ATOM 0 HG21 THR A 22 5.052 10.183 -0.379 1.00 0.00 H new ATOM 0 HG22 THR A 22 4.475 10.303 1.300 1.00 0.00 H new ATOM 0 HG23 THR A 22 6.195 9.989 0.971 1.00 0.00 H new ATOM 318 N ASP A 23 6.617 8.374 3.826 1.00 0.00 N ATOM 319 CA ASP A 23 7.913 8.698 4.415 1.00 0.00 C ATOM 320 C ASP A 23 8.669 7.427 4.767 1.00 0.00 C ATOM 321 O ASP A 23 9.837 7.465 5.139 1.00 0.00 O ATOM 322 CB ASP A 23 7.732 9.528 5.685 1.00 0.00 C ATOM 323 CG ASP A 23 6.911 10.779 5.471 1.00 0.00 C ATOM 324 OD1 ASP A 23 5.673 10.666 5.377 1.00 0.00 O ATOM 325 OD2 ASP A 23 7.497 11.882 5.422 1.00 0.00 O ATOM 0 H ASP A 23 5.827 8.500 4.459 1.00 0.00 H new ATOM 0 HA ASP A 23 8.479 9.271 3.681 1.00 0.00 H new ATOM 0 HB2 ASP A 23 7.253 8.913 6.447 1.00 0.00 H new ATOM 0 HB3 ASP A 23 8.712 9.807 6.071 1.00 0.00 H new ATOM 330 N ARG A 24 7.989 6.301 4.643 1.00 0.00 N ATOM 331 CA ARG A 24 8.595 5.007 4.908 1.00 0.00 C ATOM 332 C ARG A 24 9.248 4.469 3.639 1.00 0.00 C ATOM 333 O ARG A 24 9.758 3.354 3.615 1.00 0.00 O ATOM 334 CB ARG A 24 7.550 4.011 5.424 1.00 0.00 C ATOM 335 CG ARG A 24 7.114 4.234 6.864 1.00 0.00 C ATOM 336 CD ARG A 24 6.415 5.569 7.053 1.00 0.00 C ATOM 337 NE ARG A 24 5.838 5.693 8.385 1.00 0.00 N ATOM 338 CZ ARG A 24 5.850 6.815 9.106 1.00 0.00 C ATOM 339 NH1 ARG A 24 6.476 7.894 8.658 1.00 0.00 N ATOM 340 NH2 ARG A 24 5.259 6.852 10.288 1.00 0.00 N ATOM 0 H ARG A 24 7.010 6.256 4.359 1.00 0.00 H new ATOM 0 HA ARG A 24 9.356 5.134 5.678 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.671 4.062 4.781 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.954 3.003 5.333 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.444 3.429 7.168 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.986 4.187 7.517 1.00 0.00 H new ATOM 0 HD2 ARG A 24 7.126 6.378 6.888 1.00 0.00 H new ATOM 0 HD3 ARG A 24 5.630 5.677 6.305 1.00 0.00 H new ATOM 0 HE ARG A 24 5.396 4.869 8.792 1.00 0.00 H new ATOM 0 HH11 ARG A 24 6.953 7.870 7.757 1.00 0.00 H new ATOM 0 HH12 ARG A 24 6.481 8.749 9.215 1.00 0.00 H new ATOM 0 HH21 ARG A 24 4.792 6.021 10.651 1.00 0.00 H new ATOM 0 HH22 ARG A 24 5.270 7.712 10.837 1.00 0.00 H new ATOM 354 N GLY A 25 9.224 5.281 2.585 1.00 0.00 N ATOM 355 CA GLY A 25 9.808 4.878 1.321 1.00 0.00 C ATOM 356 C GLY A 25 8.840 4.073 0.481 1.00 0.00 C ATOM 357 O GLY A 25 9.267 3.253 -0.357 1.00 0.00 O ATOM 0 H GLY A 25 8.809 6.213 2.586 1.00 0.00 H new ATOM 0 HA2 GLY A 25 10.120 5.763 0.767 1.00 0.00 H new ATOM 0 HA3 GLY A 25 10.705 4.287 1.508 1.00 0.00 H new ATOM 361 N TYR A 26 7.532 4.310 0.705 1.00 0.00 N ATOM 362 CA TYR A 26 6.495 3.575 -0.013 1.00 0.00 C ATOM 363 C TYR A 26 6.529 3.908 -1.498 1.00 0.00 C ATOM 364 O TYR A 26 6.586 5.075 -1.884 1.00 0.00 O ATOM 365 CB TYR A 26 5.111 3.885 0.560 1.00 0.00 C ATOM 366 CG TYR A 26 4.879 3.327 1.944 1.00 0.00 C ATOM 367 CD1 TYR A 26 5.049 1.975 2.206 1.00 0.00 C ATOM 368 CD2 TYR A 26 4.470 4.148 2.984 1.00 0.00 C ATOM 369 CE1 TYR A 26 4.820 1.457 3.466 1.00 0.00 C ATOM 370 CE2 TYR A 26 4.242 3.637 4.248 1.00 0.00 C ATOM 371 CZ TYR A 26 4.416 2.292 4.482 1.00 0.00 C ATOM 372 OH TYR A 26 4.185 1.783 5.737 1.00 0.00 O ATOM 0 H TYR A 26 7.181 4.998 1.371 1.00 0.00 H new ATOM 0 HA TYR A 26 6.693 2.511 0.113 1.00 0.00 H new ATOM 0 HB2 TYR A 26 4.975 4.966 0.588 1.00 0.00 H new ATOM 0 HB3 TYR A 26 4.353 3.485 -0.113 1.00 0.00 H new ATOM 0 HD1 TYR A 26 5.366 1.316 1.411 1.00 0.00 H new ATOM 0 HD2 TYR A 26 4.327 5.203 2.804 1.00 0.00 H new ATOM 0 HE1 TYR A 26 4.957 0.402 3.652 1.00 0.00 H new ATOM 0 HE2 TYR A 26 3.929 4.291 5.049 1.00 0.00 H new ATOM 0 HH TYR A 26 4.143 2.517 6.385 1.00 0.00 H new ATOM 382 N THR A 27 6.498 2.876 -2.328 1.00 0.00 N ATOM 383 CA THR A 27 6.574 3.050 -3.766 1.00 0.00 C ATOM 384 C THR A 27 5.179 3.060 -4.386 1.00 0.00 C ATOM 385 O THR A 27 4.835 3.963 -5.147 1.00 0.00 O ATOM 386 CB THR A 27 7.415 1.926 -4.397 1.00 0.00 C ATOM 387 OG1 THR A 27 8.668 1.823 -3.702 1.00 0.00 O ATOM 388 CG2 THR A 27 7.671 2.189 -5.877 1.00 0.00 C ATOM 0 H THR A 27 6.420 1.905 -2.025 1.00 0.00 H new ATOM 0 HA THR A 27 7.051 4.009 -3.965 1.00 0.00 H new ATOM 0 HB THR A 27 6.860 0.992 -4.311 1.00 0.00 H new ATOM 0 HG1 THR A 27 9.205 1.107 -4.101 1.00 0.00 H new ATOM 0 HG21 THR A 27 8.267 1.377 -6.293 1.00 0.00 H new ATOM 0 HG22 THR A 27 6.720 2.248 -6.406 1.00 0.00 H new ATOM 0 HG23 THR A 27 8.209 3.130 -5.992 1.00 0.00 H new ATOM 396 N GLY A 28 4.379 2.064 -4.038 1.00 0.00 N ATOM 397 CA GLY A 28 3.050 1.954 -4.591 1.00 0.00 C ATOM 398 C GLY A 28 1.970 2.171 -3.554 1.00 0.00 C ATOM 399 O GLY A 28 2.226 2.096 -2.347 1.00 0.00 O ATOM 0 H GLY A 28 4.630 1.327 -3.379 1.00 0.00 H new ATOM 0 HA2 GLY A 28 2.932 2.684 -5.392 1.00 0.00 H new ATOM 0 HA3 GLY A 28 2.927 0.968 -5.038 1.00 0.00 H new ATOM 403 N SER A 29 0.767 2.452 -4.031 1.00 0.00 N ATOM 404 CA SER A 29 -0.395 2.639 -3.180 1.00 0.00 C ATOM 405 C SER A 29 -1.626 2.060 -3.873 1.00 0.00 C ATOM 406 O SER A 29 -2.392 2.775 -4.526 1.00 0.00 O ATOM 407 CB SER A 29 -0.596 4.124 -2.871 1.00 0.00 C ATOM 408 OG SER A 29 0.556 4.670 -2.248 1.00 0.00 O ATOM 0 H SER A 29 0.570 2.557 -5.026 1.00 0.00 H new ATOM 0 HA SER A 29 -0.240 2.118 -2.235 1.00 0.00 H new ATOM 0 HB2 SER A 29 -0.808 4.666 -3.792 1.00 0.00 H new ATOM 0 HB3 SER A 29 -1.461 4.251 -2.220 1.00 0.00 H new ATOM 0 HG SER A 29 0.407 5.620 -2.061 1.00 0.00 H new ATOM 414 N CYS A 30 -1.788 0.756 -3.743 1.00 0.00 N ATOM 415 CA CYS A 30 -2.860 0.036 -4.413 1.00 0.00 C ATOM 416 C CYS A 30 -4.069 -0.089 -3.499 1.00 0.00 C ATOM 417 O CYS A 30 -3.947 0.025 -2.281 1.00 0.00 O ATOM 418 CB CYS A 30 -2.373 -1.360 -4.803 1.00 0.00 C ATOM 419 SG CYS A 30 -0.765 -1.381 -5.655 1.00 0.00 S ATOM 0 H CYS A 30 -1.183 0.166 -3.172 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.148 0.590 -5.306 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.303 -1.972 -3.904 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.119 -1.825 -5.448 1.00 0.00 H new ATOM 424 N ARG A 31 -5.236 -0.314 -4.079 1.00 0.00 N ATOM 425 CA ARG A 31 -6.427 -0.556 -3.282 1.00 0.00 C ATOM 426 C ARG A 31 -6.444 -2.001 -2.804 1.00 0.00 C ATOM 427 O ARG A 31 -6.416 -2.934 -3.605 1.00 0.00 O ATOM 428 CB ARG A 31 -7.703 -0.250 -4.076 1.00 0.00 C ATOM 429 CG ARG A 31 -8.981 -0.692 -3.366 1.00 0.00 C ATOM 430 CD ARG A 31 -9.201 0.064 -2.062 1.00 0.00 C ATOM 431 NE ARG A 31 -10.040 -0.691 -1.130 1.00 0.00 N ATOM 432 CZ ARG A 31 -11.212 -0.273 -0.654 1.00 0.00 C ATOM 433 NH1 ARG A 31 -11.699 0.908 -1.011 1.00 0.00 N ATOM 434 NH2 ARG A 31 -11.892 -1.043 0.192 1.00 0.00 N ATOM 0 H ARG A 31 -5.384 -0.334 -5.088 1.00 0.00 H new ATOM 0 HA ARG A 31 -6.400 0.112 -2.421 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -7.755 0.822 -4.267 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -7.646 -0.744 -5.046 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -9.835 -0.534 -4.025 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -8.930 -1.761 -3.161 1.00 0.00 H new ATOM 0 HD2 ARG A 31 -8.238 0.273 -1.596 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -9.668 1.026 -2.274 1.00 0.00 H new ATOM 0 HE ARG A 31 -9.703 -1.603 -0.823 1.00 0.00 H new ATOM 0 HH11 ARG A 31 -11.176 1.502 -1.654 1.00 0.00 H new ATOM 0 HH12 ARG A 31 -12.597 1.222 -0.643 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -11.515 -1.948 0.473 1.00 0.00 H new ATOM 0 HH22 ARG A 31 -12.790 -0.728 0.559 1.00 0.00 H new ATOM 448 N TYR A 32 -6.471 -2.175 -1.498 1.00 0.00 N ATOM 449 CA TYR A 32 -6.557 -3.495 -0.909 1.00 0.00 C ATOM 450 C TYR A 32 -7.954 -3.677 -0.334 1.00 0.00 C ATOM 451 O TYR A 32 -8.605 -2.691 0.000 1.00 0.00 O ATOM 452 CB TYR A 32 -5.500 -3.659 0.190 1.00 0.00 C ATOM 453 CG TYR A 32 -5.308 -5.085 0.657 1.00 0.00 C ATOM 454 CD1 TYR A 32 -4.416 -5.928 0.005 1.00 0.00 C ATOM 455 CD2 TYR A 32 -6.011 -5.589 1.744 1.00 0.00 C ATOM 456 CE1 TYR A 32 -4.229 -7.231 0.424 1.00 0.00 C ATOM 457 CE2 TYR A 32 -5.830 -6.890 2.167 1.00 0.00 C ATOM 458 CZ TYR A 32 -4.940 -7.707 1.505 1.00 0.00 C ATOM 459 OH TYR A 32 -4.758 -8.999 1.930 1.00 0.00 O ATOM 0 H TYR A 32 -6.434 -1.413 -0.821 1.00 0.00 H new ATOM 0 HA TYR A 32 -6.370 -4.253 -1.670 1.00 0.00 H new ATOM 0 HB2 TYR A 32 -4.547 -3.277 -0.178 1.00 0.00 H new ATOM 0 HB3 TYR A 32 -5.782 -3.043 1.044 1.00 0.00 H new ATOM 0 HD1 TYR A 32 -3.860 -5.558 -0.844 1.00 0.00 H new ATOM 0 HD2 TYR A 32 -6.710 -4.953 2.266 1.00 0.00 H new ATOM 0 HE1 TYR A 32 -3.530 -7.873 -0.092 1.00 0.00 H new ATOM 0 HE2 TYR A 32 -6.384 -7.266 3.014 1.00 0.00 H new ATOM 0 HH TYR A 32 -5.334 -9.173 2.703 1.00 0.00 H new ATOM 469 N PHE A 33 -8.413 -4.913 -0.230 1.00 0.00 N ATOM 470 CA PHE A 33 -9.768 -5.201 0.244 1.00 0.00 C ATOM 471 C PHE A 33 -10.105 -4.413 1.513 1.00 0.00 C ATOM 472 O PHE A 33 -11.158 -3.777 1.599 1.00 0.00 O ATOM 473 CB PHE A 33 -9.923 -6.703 0.500 1.00 0.00 C ATOM 474 CG PHE A 33 -9.579 -7.551 -0.695 1.00 0.00 C ATOM 475 CD1 PHE A 33 -10.511 -7.771 -1.697 1.00 0.00 C ATOM 476 CD2 PHE A 33 -8.321 -8.122 -0.818 1.00 0.00 C ATOM 477 CE1 PHE A 33 -10.193 -8.544 -2.798 1.00 0.00 C ATOM 478 CE2 PHE A 33 -8.000 -8.897 -1.916 1.00 0.00 C ATOM 479 CZ PHE A 33 -8.938 -9.108 -2.908 1.00 0.00 C ATOM 0 H PHE A 33 -7.868 -5.742 -0.468 1.00 0.00 H new ATOM 0 HA PHE A 33 -10.466 -4.890 -0.533 1.00 0.00 H new ATOM 0 HB2 PHE A 33 -9.284 -6.990 1.336 1.00 0.00 H new ATOM 0 HB3 PHE A 33 -10.951 -6.909 0.799 1.00 0.00 H new ATOM 0 HD1 PHE A 33 -11.495 -7.334 -1.617 1.00 0.00 H new ATOM 0 HD2 PHE A 33 -7.583 -7.959 -0.046 1.00 0.00 H new ATOM 0 HE1 PHE A 33 -10.927 -8.707 -3.573 1.00 0.00 H new ATOM 0 HE2 PHE A 33 -7.017 -9.337 -1.999 1.00 0.00 H new ATOM 0 HZ PHE A 33 -8.690 -9.713 -3.768 1.00 0.00 H new ATOM 489 N LEU A 34 -9.182 -4.409 2.470 1.00 0.00 N ATOM 490 CA LEU A 34 -9.430 -3.780 3.764 1.00 0.00 C ATOM 491 C LEU A 34 -8.948 -2.328 3.812 1.00 0.00 C ATOM 492 O LEU A 34 -9.151 -1.645 4.816 1.00 0.00 O ATOM 493 CB LEU A 34 -8.769 -4.575 4.898 1.00 0.00 C ATOM 494 CG LEU A 34 -9.307 -5.994 5.119 1.00 0.00 C ATOM 495 CD1 LEU A 34 -10.820 -6.004 5.021 1.00 0.00 C ATOM 496 CD2 LEU A 34 -8.697 -6.977 4.131 1.00 0.00 C ATOM 0 H LEU A 34 -8.259 -4.832 2.375 1.00 0.00 H new ATOM 0 HA LEU A 34 -10.511 -3.780 3.901 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -7.700 -4.639 4.696 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -8.885 -4.014 5.825 1.00 0.00 H new ATOM 0 HG LEU A 34 -9.020 -6.312 6.121 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -11.188 -7.018 5.180 1.00 0.00 H new ATOM 0 HD12 LEU A 34 -11.238 -5.343 5.780 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -11.123 -5.659 4.032 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -9.099 -7.974 4.314 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -8.940 -6.669 3.114 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -7.614 -6.994 4.256 1.00 0.00 H new ATOM 508 N GLY A 35 -8.306 -1.849 2.752 1.00 0.00 N ATOM 509 CA GLY A 35 -7.875 -0.463 2.751 1.00 0.00 C ATOM 510 C GLY A 35 -6.879 -0.126 1.663 1.00 0.00 C ATOM 511 O GLY A 35 -7.074 -0.453 0.496 1.00 0.00 O ATOM 0 H GLY A 35 -8.080 -2.381 1.911 1.00 0.00 H new ATOM 0 HA2 GLY A 35 -8.749 0.178 2.639 1.00 0.00 H new ATOM 0 HA3 GLY A 35 -7.431 -0.231 3.719 1.00 0.00 H new ATOM 515 N THR A 36 -5.799 0.520 2.057 1.00 0.00 N ATOM 516 CA THR A 36 -4.833 1.048 1.111 1.00 0.00 C ATOM 517 C THR A 36 -3.488 0.346 1.272 1.00 0.00 C ATOM 518 O THR A 36 -2.855 0.432 2.319 1.00 0.00 O ATOM 519 CB THR A 36 -4.663 2.566 1.320 1.00 0.00 C ATOM 520 OG1 THR A 36 -5.954 3.168 1.533 1.00 0.00 O ATOM 521 CG2 THR A 36 -3.987 3.213 0.118 1.00 0.00 C ATOM 0 H THR A 36 -5.566 0.693 3.035 1.00 0.00 H new ATOM 0 HA THR A 36 -5.202 0.866 0.102 1.00 0.00 H new ATOM 0 HB THR A 36 -4.030 2.726 2.193 1.00 0.00 H new ATOM 0 HG1 THR A 36 -5.996 4.027 1.063 1.00 0.00 H new ATOM 0 HG21 THR A 36 -3.880 4.284 0.293 1.00 0.00 H new ATOM 0 HG22 THR A 36 -3.002 2.769 -0.028 1.00 0.00 H new ATOM 0 HG23 THR A 36 -4.594 3.050 -0.772 1.00 0.00 H new ATOM 529 N CYS A 37 -3.067 -0.354 0.232 1.00 0.00 N ATOM 530 CA CYS A 37 -1.836 -1.132 0.265 1.00 0.00 C ATOM 531 C CYS A 37 -0.639 -0.275 -0.132 1.00 0.00 C ATOM 532 O CYS A 37 -0.524 0.155 -1.279 1.00 0.00 O ATOM 533 CB CYS A 37 -1.968 -2.337 -0.671 1.00 0.00 C ATOM 534 SG CYS A 37 -0.446 -3.315 -0.876 1.00 0.00 S ATOM 0 H CYS A 37 -3.565 -0.400 -0.657 1.00 0.00 H new ATOM 0 HA CYS A 37 -1.669 -1.484 1.283 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.754 -2.990 -0.291 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.291 -1.985 -1.650 1.00 0.00 H new ATOM 539 N CYS A 38 0.240 -0.018 0.826 1.00 0.00 N ATOM 540 CA CYS A 38 1.425 0.789 0.586 1.00 0.00 C ATOM 541 C CYS A 38 2.650 -0.108 0.460 1.00 0.00 C ATOM 542 O CYS A 38 3.092 -0.715 1.441 1.00 0.00 O ATOM 543 CB CYS A 38 1.611 1.786 1.725 1.00 0.00 C ATOM 544 SG CYS A 38 0.164 2.851 2.016 1.00 0.00 S ATOM 0 H CYS A 38 0.152 -0.360 1.783 1.00 0.00 H new ATOM 0 HA CYS A 38 1.300 1.340 -0.346 1.00 0.00 H new ATOM 0 HB2 CYS A 38 1.837 1.239 2.640 1.00 0.00 H new ATOM 0 HB3 CYS A 38 2.475 2.414 1.507 1.00 0.00 H new ATOM 549 N THR A 39 3.200 -0.193 -0.742 1.00 0.00 N ATOM 550 CA THR A 39 4.269 -1.137 -1.007 1.00 0.00 C ATOM 551 C THR A 39 5.568 -0.468 -1.438 1.00 0.00 C ATOM 552 O THR A 39 5.643 0.150 -2.497 1.00 0.00 O ATOM 553 CB THR A 39 3.853 -2.152 -2.088 1.00 0.00 C ATOM 554 OG1 THR A 39 3.342 -1.471 -3.240 1.00 0.00 O ATOM 555 CG2 THR A 39 2.810 -3.118 -1.557 1.00 0.00 C ATOM 0 H THR A 39 2.925 0.377 -1.542 1.00 0.00 H new ATOM 0 HA THR A 39 4.451 -1.646 -0.060 1.00 0.00 H new ATOM 0 HB THR A 39 4.738 -2.722 -2.371 1.00 0.00 H new ATOM 0 HG1 THR A 39 3.819 -1.777 -4.039 1.00 0.00 H new ATOM 0 HG21 THR A 39 2.535 -3.823 -2.341 1.00 0.00 H new ATOM 0 HG22 THR A 39 3.219 -3.663 -0.706 1.00 0.00 H new ATOM 0 HG23 THR A 39 1.927 -2.563 -1.242 1.00 0.00 H new ATOM 563 N PRO A 40 6.601 -0.536 -0.594 1.00 0.00 N ATOM 564 CA PRO A 40 7.964 -0.295 -1.013 1.00 0.00 C ATOM 565 C PRO A 40 8.631 -1.599 -1.469 1.00 0.00 C ATOM 566 O PRO A 40 8.452 -2.036 -2.606 1.00 0.00 O ATOM 567 CB PRO A 40 8.634 0.269 0.243 1.00 0.00 C ATOM 568 CG PRO A 40 7.763 -0.130 1.401 1.00 0.00 C ATOM 569 CD PRO A 40 6.525 -0.798 0.847 1.00 0.00 C ATOM 0 HA PRO A 40 8.037 0.383 -1.863 1.00 0.00 H new ATOM 0 HB2 PRO A 40 9.642 -0.130 0.359 1.00 0.00 H new ATOM 0 HB3 PRO A 40 8.726 1.353 0.181 1.00 0.00 H new ATOM 0 HG2 PRO A 40 8.298 -0.810 2.064 1.00 0.00 H new ATOM 0 HG3 PRO A 40 7.492 0.744 1.993 1.00 0.00 H new ATOM 0 HD2 PRO A 40 6.518 -1.867 1.059 1.00 0.00 H new ATOM 0 HD3 PRO A 40 5.617 -0.381 1.282 1.00 0.00 H new ATOM 577 N ALA A 41 9.352 -2.244 -0.562 1.00 0.00 N ATOM 578 CA ALA A 41 9.968 -3.535 -0.836 1.00 0.00 C ATOM 579 C ALA A 41 10.168 -4.302 0.467 1.00 0.00 C ATOM 580 O ALA A 41 11.193 -4.951 0.677 1.00 0.00 O ATOM 581 CB ALA A 41 11.294 -3.345 -1.559 1.00 0.00 C ATOM 0 H ALA A 41 9.526 -1.890 0.379 1.00 0.00 H new ATOM 0 HA ALA A 41 9.308 -4.114 -1.482 1.00 0.00 H new ATOM 0 HB1 ALA A 41 11.743 -4.318 -1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 41 11.123 -2.825 -2.502 1.00 0.00 H new ATOM 0 HB3 ALA A 41 11.967 -2.755 -0.936 1.00 0.00 H new ATOM 587 N ASP A 42 9.172 -4.226 1.338 1.00 0.00 N ATOM 588 CA ASP A 42 9.280 -4.786 2.680 1.00 0.00 C ATOM 589 C ASP A 42 8.915 -6.267 2.675 1.00 0.00 C ATOM 590 O ASP A 42 9.840 -7.108 2.680 1.00 0.00 O ATOM 591 CB ASP A 42 8.372 -4.021 3.647 1.00 0.00 C ATOM 592 CG ASP A 42 8.711 -4.291 5.095 1.00 0.00 C ATOM 593 OD1 ASP A 42 8.184 -5.262 5.674 1.00 0.00 O ATOM 594 OD2 ASP A 42 9.513 -3.525 5.673 1.00 0.00 O ATOM 595 OXT ASP A 42 7.708 -6.585 2.634 1.00 0.00 O ATOM 0 H ASP A 42 8.276 -3.780 1.139 1.00 0.00 H new ATOM 0 HA ASP A 42 10.313 -4.686 3.013 1.00 0.00 H new ATOM 0 HB2 ASP A 42 8.456 -2.952 3.451 1.00 0.00 H new ATOM 0 HB3 ASP A 42 7.334 -4.298 3.462 1.00 0.00 H new