USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 1 GLY H1 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD NoAdj-H: A 1 GLY H3 : A 1 GLY N : A 30 ASN C :(NH2R) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.168 (180deg=-0.168) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 79:sc= 1.29 USER MOD Single : A 16 SER OG : rot 119:sc= 0.649 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= -0.0162 (180deg=-0.181) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -132:sc= 0.28 (180deg=-1.48!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.55 K(o=-1.6,f=-0.042) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.257 6.926 -0.110 1.00 0.00 N ATOM 2 CA GLY A 1 6.459 8.135 -0.031 1.00 0.00 C ATOM 3 C GLY A 1 5.363 8.213 -1.082 1.00 0.00 C ATOM 4 O GLY A 1 4.365 8.903 -0.884 1.00 0.00 O ATOM 0 H2 GLY A 1 7.983 6.940 0.634 1.00 0.00 H new ATOM 0 HA2 GLY A 1 6.006 8.197 0.959 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.114 9.000 -0.137 1.00 0.00 H new ATOM 8 N ILE A 2 5.539 7.518 -2.197 1.00 0.00 N ATOM 9 CA ILE A 2 4.548 7.538 -3.267 1.00 0.00 C ATOM 10 C ILE A 2 3.619 6.336 -3.159 1.00 0.00 C ATOM 11 O ILE A 2 4.081 5.199 -3.130 1.00 0.00 O ATOM 12 CB ILE A 2 5.227 7.539 -4.658 1.00 0.00 C ATOM 13 CG1 ILE A 2 6.169 8.742 -4.794 1.00 0.00 C ATOM 14 CG2 ILE A 2 4.187 7.545 -5.772 1.00 0.00 C ATOM 15 CD1 ILE A 2 5.480 10.083 -4.646 1.00 0.00 C ATOM 0 H ILE A 2 6.355 6.935 -2.385 1.00 0.00 H new ATOM 0 HA ILE A 2 3.968 8.454 -3.159 1.00 0.00 H new ATOM 0 HB ILE A 2 5.815 6.626 -4.750 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.954 8.663 -4.042 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.656 8.701 -5.768 1.00 0.00 H new ATOM 0 HG21 ILE A 2 4.690 7.546 -6.739 1.00 0.00 H new ATOM 0 HG22 ILE A 2 3.560 6.657 -5.689 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.566 8.437 -5.685 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.213 10.883 -4.755 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.714 10.185 -5.415 1.00 0.00 H new ATOM 0 HD13 ILE A 2 5.016 10.147 -3.662 1.00 0.00 H new ATOM 27 N PRO A 3 2.298 6.562 -3.089 1.00 0.00 N ATOM 28 CA PRO A 3 1.322 5.478 -2.979 1.00 0.00 C ATOM 29 C PRO A 3 1.430 4.482 -4.117 1.00 0.00 C ATOM 30 O PRO A 3 1.445 4.854 -5.288 1.00 0.00 O ATOM 31 CB PRO A 3 -0.028 6.188 -3.044 1.00 0.00 C ATOM 32 CG PRO A 3 0.263 7.568 -2.593 1.00 0.00 C ATOM 33 CD PRO A 3 1.644 7.881 -3.102 1.00 0.00 C ATOM 0 HA PRO A 3 1.475 4.901 -2.067 1.00 0.00 H new ATOM 0 HB2 PRO A 3 -0.435 6.177 -4.055 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.763 5.705 -2.400 1.00 0.00 H new ATOM 0 HG2 PRO A 3 -0.469 8.272 -2.989 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.220 7.642 -1.506 1.00 0.00 H new ATOM 0 HD2 PRO A 3 1.619 8.311 -4.103 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.160 8.596 -2.461 1.00 0.00 H new ATOM 41 N CYS A 4 1.485 3.214 -3.758 1.00 0.00 N ATOM 42 CA CYS A 4 1.571 2.144 -4.731 1.00 0.00 C ATOM 43 C CYS A 4 0.233 1.954 -5.430 1.00 0.00 C ATOM 44 O CYS A 4 0.120 1.189 -6.383 1.00 0.00 O ATOM 45 CB CYS A 4 1.977 0.844 -4.046 1.00 0.00 C ATOM 46 SG CYS A 4 3.603 0.916 -3.237 1.00 0.00 S ATOM 0 H CYS A 4 1.471 2.898 -2.788 1.00 0.00 H new ATOM 0 HA CYS A 4 2.324 2.412 -5.472 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.223 0.585 -3.302 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.984 0.042 -4.784 1.00 0.00 H new ATOM 51 N GLY A 5 -0.788 2.642 -4.928 1.00 0.00 N ATOM 52 CA GLY A 5 -2.111 2.522 -5.498 1.00 0.00 C ATOM 53 C GLY A 5 -2.922 1.454 -4.801 1.00 0.00 C ATOM 54 O GLY A 5 -4.147 1.535 -4.737 1.00 0.00 O ATOM 0 H GLY A 5 -0.719 3.280 -4.136 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -2.628 3.479 -5.424 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -2.031 2.285 -6.559 1.00 0.00 H new ATOM 58 N GLU A 6 -2.233 0.454 -4.263 1.00 0.00 N ATOM 59 CA GLU A 6 -2.887 -0.622 -3.560 1.00 0.00 C ATOM 60 C GLU A 6 -3.350 -0.145 -2.202 1.00 0.00 C ATOM 61 O GLU A 6 -2.639 0.575 -1.493 1.00 0.00 O ATOM 62 CB GLU A 6 -1.957 -1.818 -3.417 1.00 0.00 C ATOM 63 CG GLU A 6 -1.577 -2.446 -4.746 1.00 0.00 C ATOM 64 CD GLU A 6 -0.525 -3.536 -4.615 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.133 -3.864 -3.478 1.00 0.00 O ATOM 66 OE2 GLU A 6 -0.081 -4.067 -5.649 1.00 0.00 O ATOM 0 H GLU A 6 -1.217 0.374 -4.306 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.756 -0.938 -4.138 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.051 -1.505 -2.899 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.438 -2.570 -2.792 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.469 -2.865 -5.211 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.205 -1.669 -5.414 1.00 0.00 H new ATOM 73 N SER A 7 -4.545 -0.543 -1.861 1.00 0.00 N ATOM 74 CA SER A 7 -5.146 -0.168 -0.595 1.00 0.00 C ATOM 75 C SER A 7 -5.218 -1.365 0.341 1.00 0.00 C ATOM 76 O SER A 7 -5.669 -2.444 -0.041 1.00 0.00 O ATOM 77 CB SER A 7 -6.542 0.399 -0.823 1.00 0.00 C ATOM 78 OG SER A 7 -6.536 1.365 -1.860 1.00 0.00 O ATOM 0 H SER A 7 -5.134 -1.135 -2.446 1.00 0.00 H new ATOM 0 HA SER A 7 -4.522 0.597 -0.133 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.229 -0.408 -1.077 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.909 0.852 0.098 1.00 0.00 H new ATOM 0 HG SER A 7 -7.443 1.713 -1.988 1.00 0.00 H new ATOM 84 N CYS A 8 -4.781 -1.158 1.567 1.00 0.00 N ATOM 85 CA CYS A 8 -4.792 -2.202 2.580 1.00 0.00 C ATOM 86 C CYS A 8 -5.997 -2.042 3.502 1.00 0.00 C ATOM 87 O CYS A 8 -5.877 -2.130 4.722 1.00 0.00 O ATOM 88 CB CYS A 8 -3.491 -2.155 3.383 1.00 0.00 C ATOM 89 SG CYS A 8 -2.955 -0.465 3.813 1.00 0.00 S ATOM 0 H CYS A 8 -4.409 -0.266 1.892 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.870 -3.172 2.088 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -3.619 -2.730 4.300 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.702 -2.642 2.809 1.00 0.00 H new ATOM 94 N VAL A 9 -7.157 -1.793 2.907 1.00 0.00 N ATOM 95 CA VAL A 9 -8.383 -1.608 3.674 1.00 0.00 C ATOM 96 C VAL A 9 -8.926 -2.942 4.173 1.00 0.00 C ATOM 97 O VAL A 9 -9.212 -3.102 5.357 1.00 0.00 O ATOM 98 CB VAL A 9 -9.477 -0.908 2.840 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.674 -0.548 3.710 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.926 0.326 2.146 1.00 0.00 C ATOM 0 H VAL A 9 -7.275 -1.715 1.897 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.125 -0.977 4.524 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.812 -1.606 2.072 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.432 -0.056 3.101 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.092 -1.455 4.147 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -10.356 0.125 4.506 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.717 0.800 1.565 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -8.553 1.027 2.893 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.112 0.037 1.482 1.00 0.00 H new ATOM 110 N TRP A 10 -9.083 -3.893 3.260 1.00 0.00 N ATOM 111 CA TRP A 10 -9.608 -5.200 3.616 1.00 0.00 C ATOM 112 C TRP A 10 -8.479 -6.177 3.914 1.00 0.00 C ATOM 113 O TRP A 10 -8.487 -6.872 4.927 1.00 0.00 O ATOM 114 CB TRP A 10 -10.491 -5.767 2.499 1.00 0.00 C ATOM 115 CG TRP A 10 -11.574 -4.837 2.041 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.900 -4.890 2.356 1.00 0.00 C ATOM 117 CD2 TRP A 10 -11.419 -3.732 1.153 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.576 -3.872 1.724 1.00 0.00 N ATOM 119 CE2 TRP A 10 -12.684 -3.148 0.976 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.324 -3.184 0.498 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.881 -2.035 0.162 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -10.513 -2.080 -0.311 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.786 -1.515 -0.474 1.00 0.00 C ATOM 0 H TRP A 10 -8.855 -3.782 2.272 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.215 -5.071 4.512 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.861 -6.021 1.647 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.946 -6.694 2.846 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -13.353 -5.624 3.006 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -14.576 -3.686 1.800 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.341 -3.614 0.619 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -13.861 -1.599 0.037 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -9.668 -1.646 -0.825 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -11.905 -0.653 -1.114 1.00 0.00 H new ATOM 134 N ILE A 11 -7.514 -6.227 3.007 1.00 0.00 N ATOM 135 CA ILE A 11 -6.376 -7.113 3.130 1.00 0.00 C ATOM 136 C ILE A 11 -5.096 -6.371 2.768 1.00 0.00 C ATOM 137 O ILE A 11 -5.148 -5.345 2.087 1.00 0.00 O ATOM 138 CB ILE A 11 -6.524 -8.340 2.206 1.00 0.00 C ATOM 139 CG1 ILE A 11 -6.897 -7.900 0.784 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.552 -9.315 2.763 1.00 0.00 C ATOM 141 CD1 ILE A 11 -6.958 -9.040 -0.211 1.00 0.00 C ATOM 0 H ILE A 11 -7.502 -5.651 2.165 1.00 0.00 H new ATOM 0 HA ILE A 11 -6.329 -7.454 4.164 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.564 -8.855 2.162 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.865 -7.401 0.810 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -6.169 -7.166 0.438 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.640 -10.172 2.095 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.235 -9.654 3.749 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.519 -8.818 2.844 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.227 -8.652 -1.193 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -5.984 -9.526 -0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -7.707 -9.764 0.111 1.00 0.00 H new ATOM 153 N PRO A 12 -3.931 -6.871 3.214 1.00 0.00 N ATOM 154 CA PRO A 12 -2.645 -6.243 2.918 1.00 0.00 C ATOM 155 C PRO A 12 -2.343 -6.258 1.425 1.00 0.00 C ATOM 156 O PRO A 12 -2.735 -7.180 0.708 1.00 0.00 O ATOM 157 CB PRO A 12 -1.620 -7.091 3.675 1.00 0.00 C ATOM 158 CG PRO A 12 -2.411 -7.916 4.636 1.00 0.00 C ATOM 159 CD PRO A 12 -3.775 -8.084 4.029 1.00 0.00 C ATOM 0 HA PRO A 12 -2.632 -5.195 3.217 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -1.052 -7.722 2.991 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -0.901 -6.461 4.199 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -1.937 -8.884 4.799 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -2.476 -7.425 5.607 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -3.837 -8.988 3.422 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -4.549 -8.159 4.793 1.00 0.00 H new ATOM 167 N CYS A 13 -1.661 -5.225 0.968 1.00 0.00 N ATOM 168 CA CYS A 13 -1.311 -5.085 -0.435 1.00 0.00 C ATOM 169 C CYS A 13 -0.327 -6.160 -0.883 1.00 0.00 C ATOM 170 O CYS A 13 0.492 -6.638 -0.095 1.00 0.00 O ATOM 171 CB CYS A 13 -0.716 -3.706 -0.656 1.00 0.00 C ATOM 172 SG CYS A 13 -1.754 -2.363 -0.008 1.00 0.00 S ATOM 0 H CYS A 13 -1.334 -4.459 1.557 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.215 -5.206 -1.032 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.264 -3.660 -0.181 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.560 -3.552 -1.724 1.00 0.00 H new ATOM 177 N ILE A 14 -0.408 -6.527 -2.152 1.00 0.00 N ATOM 178 CA ILE A 14 0.475 -7.533 -2.719 1.00 0.00 C ATOM 179 C ILE A 14 1.880 -6.960 -2.884 1.00 0.00 C ATOM 180 O ILE A 14 2.879 -7.629 -2.608 1.00 0.00 O ATOM 181 CB ILE A 14 -0.039 -8.048 -4.091 1.00 0.00 C ATOM 182 CG1 ILE A 14 -1.405 -8.736 -3.953 1.00 0.00 C ATOM 183 CG2 ILE A 14 0.964 -9.007 -4.718 1.00 0.00 C ATOM 184 CD1 ILE A 14 -2.579 -7.780 -3.871 1.00 0.00 C ATOM 0 H ILE A 14 -1.082 -6.140 -2.813 1.00 0.00 H new ATOM 0 HA ILE A 14 0.495 -8.377 -2.029 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.155 -7.182 -4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -1.552 -9.401 -4.804 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.396 -9.360 -3.059 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.583 -9.355 -5.678 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.913 -8.493 -4.869 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.114 -9.860 -4.056 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.505 -8.348 -3.775 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.460 -7.131 -3.003 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.618 -7.173 -4.776 1.00 0.00 H new ATOM 196 N SER A 15 1.949 -5.712 -3.330 1.00 0.00 N ATOM 197 CA SER A 15 3.222 -5.037 -3.542 1.00 0.00 C ATOM 198 C SER A 15 3.906 -4.643 -2.228 1.00 0.00 C ATOM 199 O SER A 15 4.948 -3.982 -2.244 1.00 0.00 O ATOM 200 CB SER A 15 3.016 -3.799 -4.414 1.00 0.00 C ATOM 201 OG SER A 15 2.576 -4.154 -5.712 1.00 0.00 O ATOM 0 H SER A 15 1.132 -5.144 -3.553 1.00 0.00 H new ATOM 0 HA SER A 15 3.880 -5.743 -4.048 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.284 -3.140 -3.947 1.00 0.00 H new ATOM 0 HB3 SER A 15 3.950 -3.241 -4.484 1.00 0.00 H new ATOM 0 HG SER A 15 1.617 -4.356 -5.689 1.00 0.00 H new ATOM 207 N SER A 16 3.337 -5.049 -1.095 1.00 0.00 N ATOM 208 CA SER A 16 3.924 -4.731 0.204 1.00 0.00 C ATOM 209 C SER A 16 5.328 -5.322 0.316 1.00 0.00 C ATOM 210 O SER A 16 6.248 -4.675 0.809 1.00 0.00 O ATOM 211 CB SER A 16 3.045 -5.257 1.339 1.00 0.00 C ATOM 212 OG SER A 16 1.726 -4.751 1.237 1.00 0.00 O ATOM 0 H SER A 16 2.477 -5.595 -1.050 1.00 0.00 H new ATOM 0 HA SER A 16 3.990 -3.646 0.288 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.023 -6.346 1.312 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.475 -4.971 2.299 1.00 0.00 H new ATOM 0 HG SER A 16 1.098 -5.495 1.125 1.00 0.00 H new ATOM 218 N ALA A 17 5.483 -6.553 -0.163 1.00 0.00 N ATOM 219 CA ALA A 17 6.771 -7.238 -0.131 1.00 0.00 C ATOM 220 C ALA A 17 7.790 -6.543 -1.028 1.00 0.00 C ATOM 221 O ALA A 17 8.995 -6.641 -0.812 1.00 0.00 O ATOM 222 CB ALA A 17 6.605 -8.692 -0.543 1.00 0.00 C ATOM 0 H ALA A 17 4.729 -7.099 -0.580 1.00 0.00 H new ATOM 0 HA ALA A 17 7.147 -7.202 0.892 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.574 -9.191 -0.515 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.920 -9.189 0.144 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.202 -8.740 -1.555 1.00 0.00 H new ATOM 228 N ILE A 18 7.287 -5.847 -2.036 1.00 0.00 N ATOM 229 CA ILE A 18 8.134 -5.131 -2.981 1.00 0.00 C ATOM 230 C ILE A 18 8.700 -3.859 -2.354 1.00 0.00 C ATOM 231 O ILE A 18 9.754 -3.367 -2.753 1.00 0.00 O ATOM 232 CB ILE A 18 7.361 -4.782 -4.270 1.00 0.00 C ATOM 233 CG1 ILE A 18 6.702 -6.038 -4.848 1.00 0.00 C ATOM 234 CG2 ILE A 18 8.287 -4.147 -5.302 1.00 0.00 C ATOM 235 CD1 ILE A 18 5.864 -5.777 -6.082 1.00 0.00 C ATOM 0 H ILE A 18 6.288 -5.762 -2.222 1.00 0.00 H new ATOM 0 HA ILE A 18 8.961 -5.791 -3.241 1.00 0.00 H new ATOM 0 HB ILE A 18 6.584 -4.060 -4.019 1.00 0.00 H new ATOM 0 HG12 ILE A 18 7.478 -6.763 -5.094 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.073 -6.492 -4.082 1.00 0.00 H new ATOM 0 HG21 ILE A 18 7.720 -3.910 -6.202 1.00 0.00 H new ATOM 0 HG22 ILE A 18 8.716 -3.233 -4.892 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.087 -4.844 -5.551 1.00 0.00 H new ATOM 0 HD11 ILE A 18 5.431 -6.714 -6.432 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.065 -5.077 -5.838 1.00 0.00 H new ATOM 0 HD13 ILE A 18 6.492 -5.352 -6.865 1.00 0.00 H new ATOM 247 N GLY A 19 7.996 -3.335 -1.365 1.00 0.00 N ATOM 248 CA GLY A 19 8.453 -2.132 -0.697 1.00 0.00 C ATOM 249 C GLY A 19 7.318 -1.261 -0.199 1.00 0.00 C ATOM 250 O GLY A 19 7.545 -0.284 0.514 1.00 0.00 O ATOM 0 H GLY A 19 7.119 -3.718 -1.012 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.086 -2.410 0.145 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.072 -1.555 -1.384 1.00 0.00 H new ATOM 254 N CYS A 20 6.095 -1.596 -0.583 1.00 0.00 N ATOM 255 CA CYS A 20 4.938 -0.818 -0.167 1.00 0.00 C ATOM 256 C CYS A 20 4.605 -1.069 1.297 1.00 0.00 C ATOM 257 O CYS A 20 4.597 -2.203 1.764 1.00 0.00 O ATOM 258 CB CYS A 20 3.728 -1.151 -1.028 1.00 0.00 C ATOM 259 SG CYS A 20 4.038 -1.018 -2.817 1.00 0.00 S ATOM 0 H CYS A 20 5.879 -2.396 -1.178 1.00 0.00 H new ATOM 0 HA CYS A 20 5.189 0.235 -0.293 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.400 -2.165 -0.800 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.909 -0.484 -0.760 1.00 0.00 H new ATOM 264 N SER A 21 4.321 0.001 2.005 1.00 0.00 N ATOM 265 CA SER A 21 3.972 -0.077 3.409 1.00 0.00 C ATOM 266 C SER A 21 2.563 0.462 3.618 1.00 0.00 C ATOM 267 O SER A 21 2.235 1.547 3.133 1.00 0.00 O ATOM 268 CB SER A 21 4.963 0.735 4.242 1.00 0.00 C ATOM 269 OG SER A 21 6.299 0.471 3.854 1.00 0.00 O ATOM 0 H SER A 21 4.325 0.948 1.627 1.00 0.00 H new ATOM 0 HA SER A 21 4.012 -1.119 3.727 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.752 1.798 4.127 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.835 0.497 5.298 1.00 0.00 H new ATOM 0 HG SER A 21 6.911 1.005 4.402 1.00 0.00 H new ATOM 275 N CYS A 22 1.742 -0.292 4.335 1.00 0.00 N ATOM 276 CA CYS A 22 0.369 0.115 4.609 1.00 0.00 C ATOM 277 C CYS A 22 0.354 1.371 5.472 1.00 0.00 C ATOM 278 O CYS A 22 0.910 1.388 6.571 1.00 0.00 O ATOM 279 CB CYS A 22 -0.383 -1.018 5.313 1.00 0.00 C ATOM 280 SG CYS A 22 -2.135 -0.656 5.658 1.00 0.00 S ATOM 0 H CYS A 22 2.003 -1.192 4.739 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.128 0.335 3.664 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -0.324 -1.915 4.697 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.121 -1.244 6.253 1.00 0.00 H new ATOM 285 N LYS A 23 -0.270 2.424 4.963 1.00 0.00 N ATOM 286 CA LYS A 23 -0.354 3.689 5.677 1.00 0.00 C ATOM 287 C LYS A 23 -1.728 4.305 5.469 1.00 0.00 C ATOM 288 O LYS A 23 -2.076 4.700 4.358 1.00 0.00 O ATOM 289 CB LYS A 23 0.728 4.661 5.186 1.00 0.00 C ATOM 290 CG LYS A 23 2.146 4.134 5.336 1.00 0.00 C ATOM 291 CD LYS A 23 3.169 5.099 4.760 1.00 0.00 C ATOM 292 CE LYS A 23 4.576 4.524 4.830 1.00 0.00 C ATOM 293 NZ LYS A 23 4.968 4.170 6.222 1.00 0.00 N ATOM 0 H LYS A 23 -0.728 2.426 4.052 1.00 0.00 H new ATOM 0 HA LYS A 23 -0.196 3.500 6.739 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.546 4.891 4.136 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.639 5.597 5.738 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.361 3.963 6.391 1.00 0.00 H new ATOM 0 HG3 LYS A 23 2.231 3.171 4.833 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.917 5.323 3.723 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.132 6.041 5.308 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.636 3.636 4.200 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.284 5.249 4.428 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.986 3.960 6.253 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.760 4.968 6.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 4.433 3.334 6.531 1.00 0.00 H new ATOM 307 N SER A 24 -2.506 4.379 6.542 1.00 0.00 N ATOM 308 CA SER A 24 -3.845 4.945 6.486 1.00 0.00 C ATOM 309 C SER A 24 -4.693 4.262 5.410 1.00 0.00 C ATOM 310 O SER A 24 -5.374 4.935 4.630 1.00 0.00 O ATOM 311 CB SER A 24 -3.760 6.447 6.233 1.00 0.00 C ATOM 312 OG SER A 24 -3.028 7.093 7.261 1.00 0.00 O ATOM 0 H SER A 24 -2.228 4.051 7.467 1.00 0.00 H new ATOM 0 HA SER A 24 -4.333 4.772 7.445 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.283 6.631 5.271 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.764 6.868 6.177 1.00 0.00 H new ATOM 0 HG SER A 24 -2.985 8.055 7.077 1.00 0.00 H new ATOM 318 N LYS A 25 -4.626 2.921 5.397 1.00 0.00 N ATOM 319 CA LYS A 25 -5.361 2.047 4.456 1.00 0.00 C ATOM 320 C LYS A 25 -4.810 2.125 3.033 1.00 0.00 C ATOM 321 O LYS A 25 -5.351 1.512 2.112 1.00 0.00 O ATOM 322 CB LYS A 25 -6.865 2.355 4.465 1.00 0.00 C ATOM 323 CG LYS A 25 -7.315 3.350 3.404 1.00 0.00 C ATOM 324 CD LYS A 25 -8.580 4.079 3.810 1.00 0.00 C ATOM 325 CE LYS A 25 -8.737 5.363 3.015 1.00 0.00 C ATOM 326 NZ LYS A 25 -7.533 6.233 3.140 1.00 0.00 N ATOM 0 H LYS A 25 -4.047 2.398 6.054 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.213 1.026 4.807 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.414 1.424 4.327 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.137 2.743 5.447 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -6.520 4.074 3.226 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.485 2.825 2.464 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.445 3.436 3.647 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -8.549 4.306 4.876 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -8.907 5.124 1.965 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.616 5.904 3.365 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -7.829 7.205 3.360 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.924 5.875 3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.005 6.226 2.244 1.00 0.00 H new ATOM 340 N VAL A 26 -3.730 2.854 2.859 1.00 0.00 N ATOM 341 CA VAL A 26 -3.105 2.988 1.550 1.00 0.00 C ATOM 342 C VAL A 26 -1.637 2.597 1.623 1.00 0.00 C ATOM 343 O VAL A 26 -0.896 3.095 2.459 1.00 0.00 O ATOM 344 CB VAL A 26 -3.197 4.431 1.005 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.726 4.490 -0.442 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.607 4.983 1.130 1.00 0.00 C ATOM 0 H VAL A 26 -3.261 3.367 3.606 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.646 2.324 0.876 1.00 0.00 H new ATOM 0 HB VAL A 26 -2.540 5.056 1.610 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.799 5.515 -0.807 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.690 4.156 -0.501 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.352 3.841 -1.055 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.636 5.999 0.737 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.295 4.355 0.563 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -4.903 4.991 2.179 1.00 0.00 H new ATOM 356 N CYS A 27 -1.216 1.708 0.752 1.00 0.00 N ATOM 357 CA CYS A 27 0.171 1.277 0.736 1.00 0.00 C ATOM 358 C CYS A 27 1.033 2.250 -0.067 1.00 0.00 C ATOM 359 O CYS A 27 0.792 2.475 -1.252 1.00 0.00 O ATOM 360 CB CYS A 27 0.271 -0.138 0.174 1.00 0.00 C ATOM 361 SG CYS A 27 -0.506 -1.384 1.246 1.00 0.00 S ATOM 0 H CYS A 27 -1.808 1.269 0.047 1.00 0.00 H new ATOM 0 HA CYS A 27 0.548 1.270 1.759 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.200 -0.167 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.321 -0.393 0.031 1.00 0.00 H new ATOM 366 N TYR A 28 2.036 2.822 0.589 1.00 0.00 N ATOM 367 CA TYR A 28 2.943 3.768 -0.040 1.00 0.00 C ATOM 368 C TYR A 28 4.315 3.141 -0.213 1.00 0.00 C ATOM 369 O TYR A 28 4.719 2.289 0.575 1.00 0.00 O ATOM 370 CB TYR A 28 3.105 5.031 0.804 1.00 0.00 C ATOM 371 CG TYR A 28 1.873 5.906 0.926 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.698 5.440 1.492 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.907 7.217 0.492 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.409 6.257 1.621 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.806 8.044 0.611 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.350 7.559 1.179 1.00 0.00 C ATOM 377 OH TYR A 28 -1.449 8.376 1.304 1.00 0.00 O ATOM 0 H TYR A 28 2.241 2.641 1.572 1.00 0.00 H new ATOM 0 HA TYR A 28 2.515 4.031 -1.007 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.420 4.738 1.806 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.911 5.629 0.378 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.646 4.419 1.839 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.813 7.604 0.050 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.316 5.876 2.066 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.853 9.064 0.260 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.240 9.263 0.944 1.00 0.00 H new ATOM 387 N ARG A 29 5.032 3.591 -1.217 1.00 0.00 N ATOM 388 CA ARG A 29 6.377 3.110 -1.486 1.00 0.00 C ATOM 389 C ARG A 29 7.295 4.305 -1.663 1.00 0.00 C ATOM 390 O ARG A 29 7.142 5.073 -2.611 1.00 0.00 O ATOM 391 CB ARG A 29 6.404 2.245 -2.745 1.00 0.00 C ATOM 392 CG ARG A 29 7.732 1.547 -2.988 1.00 0.00 C ATOM 393 CD ARG A 29 7.749 0.836 -4.333 1.00 0.00 C ATOM 394 NE ARG A 29 6.599 -0.056 -4.505 1.00 0.00 N ATOM 395 CZ ARG A 29 6.397 -0.820 -5.580 1.00 0.00 C ATOM 396 NH1 ARG A 29 7.282 -0.826 -6.572 1.00 0.00 N ATOM 397 NH2 ARG A 29 5.309 -1.580 -5.658 1.00 0.00 N ATOM 0 H ARG A 29 4.704 4.300 -1.873 1.00 0.00 H new ATOM 0 HA ARG A 29 6.712 2.498 -0.649 1.00 0.00 H new ATOM 0 HB2 ARG A 29 5.618 1.493 -2.674 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.170 2.869 -3.607 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.540 2.277 -2.951 1.00 0.00 H new ATOM 0 HG3 ARG A 29 7.917 0.826 -2.192 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.754 1.576 -5.133 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.670 0.260 -4.425 1.00 0.00 H new ATOM 0 HE ARG A 29 5.909 -0.095 -3.755 1.00 0.00 H new ATOM 0 HH11 ARG A 29 8.119 -0.245 -6.513 1.00 0.00 H new ATOM 0 HH12 ARG A 29 7.125 -1.411 -7.392 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.630 -1.578 -4.897 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.153 -2.165 -6.479 1.00 0.00 H new ATOM 411 N ASN A 30 8.230 4.465 -0.734 1.00 0.00 N ATOM 412 CA ASN A 30 9.176 5.582 -0.762 1.00 0.00 C ATOM 413 C ASN A 30 8.419 6.916 -0.759 1.00 0.00 C ATOM 414 O ASN A 30 8.875 7.909 -1.316 1.00 0.00 O ATOM 415 CB ASN A 30 10.093 5.476 -1.992 1.00 0.00 C ATOM 416 CG ASN A 30 11.382 6.282 -1.872 1.00 0.00 C ATOM 417 OD1 ASN A 30 12.195 6.298 -2.793 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.590 6.946 -0.742 1.00 0.00 N ATOM 0 H ASN A 30 8.356 3.832 0.055 1.00 0.00 H new ATOM 0 HA ASN A 30 9.799 5.539 0.131 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.345 4.428 -2.156 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.545 5.814 -2.872 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.444 7.490 -0.620 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.895 6.913 0.004 1.00 0.00 H new TER 425 ASN A 30