USER MOD reduce.3.24.130724 H: found=0, std=0, add=205, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 203 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 21 SER OG : rot 150:sc= 0.405 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -166:sc= 0.364 (180deg=-0.00355) USER MOD Single : A 1 GLY N :NH3+ 154:sc= -0.32 (180deg=-1.22) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 99:sc= 1.23 USER MOD Single : A 16 SER OG : rot 103:sc= -0.302 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= 0.953 (180deg=-0.419) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.087 7.336 0.559 1.00 0.00 N ATOM 2 CA GLY A 1 6.242 8.459 0.187 1.00 0.00 C ATOM 3 C GLY A 1 5.752 8.372 -1.247 1.00 0.00 C ATOM 4 O GLY A 1 5.384 9.380 -1.847 1.00 0.00 O ATOM 0 H1 GLY A 1 7.730 7.624 1.324 1.00 0.00 H new ATOM 0 H2 GLY A 1 6.493 6.547 0.885 1.00 0.00 H new ATOM 0 H3 GLY A 1 7.644 7.033 -0.265 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.384 8.501 0.858 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.798 9.387 0.321 1.00 0.00 H new ATOM 8 N ILE A 2 5.741 7.162 -1.792 1.00 0.00 N ATOM 9 CA ILE A 2 5.291 6.932 -3.160 1.00 0.00 C ATOM 10 C ILE A 2 4.260 5.811 -3.180 1.00 0.00 C ATOM 11 O ILE A 2 4.485 4.750 -2.596 1.00 0.00 O ATOM 12 CB ILE A 2 6.477 6.556 -4.086 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.516 7.684 -4.132 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.991 6.226 -5.493 1.00 0.00 C ATOM 15 CD1 ILE A 2 6.993 8.980 -4.720 1.00 0.00 C ATOM 0 H ILE A 2 6.041 6.318 -1.303 1.00 0.00 H new ATOM 0 HA ILE A 2 4.845 7.856 -3.529 1.00 0.00 H new ATOM 0 HB ILE A 2 6.951 5.667 -3.671 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.875 7.875 -3.121 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.373 7.351 -4.717 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.843 5.966 -6.121 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.301 5.383 -5.451 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.481 7.092 -5.914 1.00 0.00 H new ATOM 0 HD11 ILE A 2 7.787 9.727 -4.718 1.00 0.00 H new ATOM 0 HD12 ILE A 2 6.661 8.807 -5.744 1.00 0.00 H new ATOM 0 HD13 ILE A 2 6.155 9.339 -4.122 1.00 0.00 H new ATOM 27 N PRO A 3 3.110 6.027 -3.835 1.00 0.00 N ATOM 28 CA PRO A 3 2.042 5.025 -3.913 1.00 0.00 C ATOM 29 C PRO A 3 2.512 3.718 -4.550 1.00 0.00 C ATOM 30 O PRO A 3 3.138 3.716 -5.612 1.00 0.00 O ATOM 31 CB PRO A 3 0.971 5.693 -4.787 1.00 0.00 C ATOM 32 CG PRO A 3 1.667 6.817 -5.478 1.00 0.00 C ATOM 33 CD PRO A 3 2.751 7.266 -4.542 1.00 0.00 C ATOM 0 HA PRO A 3 1.683 4.746 -2.922 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.555 4.987 -5.506 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.141 6.058 -4.181 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.084 6.492 -6.431 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.975 7.631 -5.694 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.601 7.685 -5.080 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.398 8.035 -3.855 1.00 0.00 H new ATOM 41 N CYS A 4 2.205 2.609 -3.890 1.00 0.00 N ATOM 42 CA CYS A 4 2.588 1.294 -4.385 1.00 0.00 C ATOM 43 C CYS A 4 1.668 0.873 -5.522 1.00 0.00 C ATOM 44 O CYS A 4 2.114 0.308 -6.519 1.00 0.00 O ATOM 45 CB CYS A 4 2.536 0.260 -3.260 1.00 0.00 C ATOM 46 SG CYS A 4 3.564 0.695 -1.823 1.00 0.00 S ATOM 0 H CYS A 4 1.691 2.594 -3.009 1.00 0.00 H new ATOM 0 HA CYS A 4 3.611 1.351 -4.758 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.503 0.141 -2.934 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.860 -0.705 -3.649 1.00 0.00 H new ATOM 51 N GLY A 5 0.384 1.156 -5.355 1.00 0.00 N ATOM 52 CA GLY A 5 -0.595 0.809 -6.362 1.00 0.00 C ATOM 53 C GLY A 5 -1.829 0.202 -5.742 1.00 0.00 C ATOM 54 O GLY A 5 -2.952 0.572 -6.072 1.00 0.00 O ATOM 0 H GLY A 5 0.002 1.623 -4.533 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -0.870 1.700 -6.927 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.158 0.105 -7.070 1.00 0.00 H new ATOM 58 N GLU A 6 -1.612 -0.728 -4.828 1.00 0.00 N ATOM 59 CA GLU A 6 -2.702 -1.395 -4.139 1.00 0.00 C ATOM 60 C GLU A 6 -3.195 -0.552 -2.965 1.00 0.00 C ATOM 61 O GLU A 6 -2.486 0.337 -2.470 1.00 0.00 O ATOM 62 CB GLU A 6 -2.262 -2.784 -3.671 1.00 0.00 C ATOM 63 CG GLU A 6 -1.001 -2.770 -2.826 1.00 0.00 C ATOM 64 CD GLU A 6 -0.550 -4.159 -2.430 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.375 -4.937 -1.928 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.648 -4.462 -2.591 1.00 0.00 O ATOM 0 H GLU A 6 -0.683 -1.040 -4.545 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.532 -1.515 -4.835 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -3.070 -3.237 -3.096 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.098 -3.417 -4.543 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.202 -2.277 -3.380 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.177 -2.179 -1.927 1.00 0.00 H new ATOM 73 N SER A 7 -4.412 -0.817 -2.526 1.00 0.00 N ATOM 74 CA SER A 7 -4.991 -0.078 -1.422 1.00 0.00 C ATOM 75 C SER A 7 -5.650 -1.025 -0.428 1.00 0.00 C ATOM 76 O SER A 7 -6.291 -2.018 -0.806 1.00 0.00 O ATOM 77 CB SER A 7 -6.015 0.930 -1.932 1.00 0.00 C ATOM 78 OG SER A 7 -5.578 1.534 -3.137 1.00 0.00 O ATOM 0 H SER A 7 -5.017 -1.538 -2.918 1.00 0.00 H new ATOM 0 HA SER A 7 -4.188 0.458 -0.917 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.970 0.431 -2.097 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.182 1.698 -1.176 1.00 0.00 H new ATOM 0 HG SER A 7 -6.252 2.175 -3.445 1.00 0.00 H new ATOM 84 N CYS A 8 -5.508 -0.684 0.845 1.00 0.00 N ATOM 85 CA CYS A 8 -6.077 -1.463 1.936 1.00 0.00 C ATOM 86 C CYS A 8 -7.586 -1.250 2.013 1.00 0.00 C ATOM 87 O CYS A 8 -8.238 -1.619 2.994 1.00 0.00 O ATOM 88 CB CYS A 8 -5.425 -1.071 3.260 1.00 0.00 C ATOM 89 SG CYS A 8 -3.759 -0.358 3.078 1.00 0.00 S ATOM 0 H CYS A 8 -4.994 0.142 1.151 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.883 -2.518 1.745 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.065 -0.350 3.770 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.365 -1.952 3.899 1.00 0.00 H new ATOM 94 N VAL A 9 -8.139 -0.669 0.960 1.00 0.00 N ATOM 95 CA VAL A 9 -9.563 -0.435 0.876 1.00 0.00 C ATOM 96 C VAL A 9 -10.229 -1.741 0.496 1.00 0.00 C ATOM 97 O VAL A 9 -11.331 -2.049 0.945 1.00 0.00 O ATOM 98 CB VAL A 9 -9.918 0.648 -0.169 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.413 0.938 -0.164 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.131 1.924 0.080 1.00 0.00 C ATOM 0 H VAL A 9 -7.613 -0.350 0.147 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.914 -0.075 1.843 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.645 0.264 -1.152 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.638 1.703 -0.907 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.961 0.027 -0.404 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.712 1.292 0.823 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.400 2.669 -0.669 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.364 2.307 1.073 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.064 1.712 0.014 1.00 0.00 H new ATOM 110 N TRP A 10 -9.529 -2.506 -0.336 1.00 0.00 N ATOM 111 CA TRP A 10 -10.027 -3.788 -0.798 1.00 0.00 C ATOM 112 C TRP A 10 -9.089 -4.929 -0.408 1.00 0.00 C ATOM 113 O TRP A 10 -9.551 -6.019 -0.081 1.00 0.00 O ATOM 114 CB TRP A 10 -10.206 -3.779 -2.320 1.00 0.00 C ATOM 115 CG TRP A 10 -11.003 -2.617 -2.833 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.357 -2.552 -2.976 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.488 -1.362 -3.295 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.720 -1.327 -3.481 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.590 -0.580 -3.688 1.00 0.00 C ATOM 120 CE3 TRP A 10 -9.203 -0.821 -3.409 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.446 0.713 -4.186 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -9.062 0.461 -3.905 1.00 0.00 C ATOM 123 CH2 TRP A 10 -10.177 1.216 -4.287 1.00 0.00 C ATOM 0 H TRP A 10 -8.611 -2.255 -0.703 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.991 -3.952 -0.317 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.223 -3.769 -2.791 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.695 -4.704 -2.624 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -13.044 -3.347 -2.728 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.675 -1.023 -3.671 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -8.337 -1.395 -3.115 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.305 1.297 -4.482 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -8.074 0.888 -4.000 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -10.033 2.216 -4.669 1.00 0.00 H new ATOM 134 N ILE A 11 -7.774 -4.699 -0.467 1.00 0.00 N ATOM 135 CA ILE A 11 -6.822 -5.762 -0.143 1.00 0.00 C ATOM 136 C ILE A 11 -5.635 -5.261 0.675 1.00 0.00 C ATOM 137 O ILE A 11 -5.229 -4.109 0.556 1.00 0.00 O ATOM 138 CB ILE A 11 -6.272 -6.440 -1.423 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.706 -5.389 -2.386 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.352 -7.274 -2.103 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.041 -5.978 -3.611 1.00 0.00 C ATOM 0 H ILE A 11 -7.353 -3.808 -0.730 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.384 -6.481 0.453 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.463 -7.111 -1.134 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.513 -4.729 -2.704 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.982 -4.773 -1.852 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -6.942 -7.740 -2.999 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -7.699 -8.048 -1.418 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.188 -6.631 -2.379 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -4.666 -5.174 -4.244 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.211 -6.615 -3.304 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -5.766 -6.570 -4.169 1.00 0.00 H new ATOM 153 N PRO A 12 -5.050 -6.139 1.507 1.00 0.00 N ATOM 154 CA PRO A 12 -3.886 -5.798 2.318 1.00 0.00 C ATOM 155 C PRO A 12 -2.647 -5.678 1.441 1.00 0.00 C ATOM 156 O PRO A 12 -2.498 -6.425 0.477 1.00 0.00 O ATOM 157 CB PRO A 12 -3.739 -6.974 3.292 1.00 0.00 C ATOM 158 CG PRO A 12 -4.947 -7.832 3.085 1.00 0.00 C ATOM 159 CD PRO A 12 -5.449 -7.535 1.701 1.00 0.00 C ATOM 0 HA PRO A 12 -4.002 -4.844 2.832 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.824 -7.533 3.094 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.681 -6.623 4.322 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.695 -8.888 3.188 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.711 -7.612 3.830 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -4.999 -8.192 0.957 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.529 -7.662 1.626 1.00 0.00 H new ATOM 167 N CYS A 13 -1.790 -4.721 1.760 1.00 0.00 N ATOM 168 CA CYS A 13 -0.580 -4.472 0.978 1.00 0.00 C ATOM 169 C CYS A 13 0.340 -5.684 0.901 1.00 0.00 C ATOM 170 O CYS A 13 1.146 -5.924 1.803 1.00 0.00 O ATOM 171 CB CYS A 13 0.203 -3.308 1.574 1.00 0.00 C ATOM 172 SG CYS A 13 -0.798 -1.833 1.920 1.00 0.00 S ATOM 0 H CYS A 13 -1.907 -4.098 2.559 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.915 -4.239 -0.033 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.674 -3.638 2.500 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.005 -3.036 0.888 1.00 0.00 H new ATOM 177 N ILE A 14 0.270 -6.407 -0.201 1.00 0.00 N ATOM 178 CA ILE A 14 1.147 -7.546 -0.405 1.00 0.00 C ATOM 179 C ILE A 14 2.562 -7.012 -0.559 1.00 0.00 C ATOM 180 O ILE A 14 3.553 -7.596 -0.093 1.00 0.00 O ATOM 181 CB ILE A 14 0.727 -8.375 -1.647 1.00 0.00 C ATOM 182 CG1 ILE A 14 1.274 -9.801 -1.553 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.171 -7.724 -2.953 1.00 0.00 C ATOM 184 CD1 ILE A 14 0.745 -10.577 -0.366 1.00 0.00 C ATOM 0 H ILE A 14 -0.381 -6.228 -0.965 1.00 0.00 H new ATOM 0 HA ILE A 14 1.084 -8.220 0.449 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.362 -8.410 -1.654 1.00 0.00 H new ATOM 0 HG12 ILE A 14 1.024 -10.338 -2.468 1.00 0.00 H new ATOM 0 HG13 ILE A 14 2.362 -9.761 -1.494 1.00 0.00 H new ATOM 0 HG21 ILE A 14 0.854 -8.341 -3.793 1.00 0.00 H new ATOM 0 HG22 ILE A 14 0.720 -6.735 -3.038 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.257 -7.629 -2.962 1.00 0.00 H new ATOM 0 HD11 ILE A 14 1.176 -11.578 -0.365 1.00 0.00 H new ATOM 0 HD12 ILE A 14 1.018 -10.063 0.556 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.341 -10.649 -0.433 1.00 0.00 H new ATOM 196 N SER A 15 2.620 -5.851 -1.193 1.00 0.00 N ATOM 197 CA SER A 15 3.863 -5.141 -1.433 1.00 0.00 C ATOM 198 C SER A 15 4.560 -4.753 -0.129 1.00 0.00 C ATOM 199 O SER A 15 5.670 -4.223 -0.155 1.00 0.00 O ATOM 200 CB SER A 15 3.611 -3.899 -2.277 1.00 0.00 C ATOM 201 OG SER A 15 3.030 -4.233 -3.523 1.00 0.00 O ATOM 0 H SER A 15 1.797 -5.372 -1.558 1.00 0.00 H new ATOM 0 HA SER A 15 4.523 -5.818 -1.975 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.953 -3.218 -1.738 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.551 -3.372 -2.441 1.00 0.00 H new ATOM 0 HG SER A 15 2.061 -4.097 -3.479 1.00 0.00 H new ATOM 207 N SER A 16 3.940 -5.036 1.016 1.00 0.00 N ATOM 208 CA SER A 16 4.576 -4.736 2.292 1.00 0.00 C ATOM 209 C SER A 16 5.898 -5.490 2.353 1.00 0.00 C ATOM 210 O SER A 16 6.867 -5.035 2.964 1.00 0.00 O ATOM 211 CB SER A 16 3.688 -5.134 3.472 1.00 0.00 C ATOM 212 OG SER A 16 2.456 -4.438 3.441 1.00 0.00 O ATOM 0 H SER A 16 3.017 -5.464 1.084 1.00 0.00 H new ATOM 0 HA SER A 16 4.743 -3.661 2.364 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.503 -6.208 3.446 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.205 -4.922 4.408 1.00 0.00 H new ATOM 0 HG SER A 16 1.751 -5.036 3.116 1.00 0.00 H new ATOM 218 N ALA A 17 5.927 -6.639 1.673 1.00 0.00 N ATOM 219 CA ALA A 17 7.124 -7.468 1.610 1.00 0.00 C ATOM 220 C ALA A 17 8.294 -6.714 0.984 1.00 0.00 C ATOM 221 O ALA A 17 9.451 -6.976 1.299 1.00 0.00 O ATOM 222 CB ALA A 17 6.840 -8.746 0.833 1.00 0.00 C ATOM 0 H ALA A 17 5.130 -7.014 1.158 1.00 0.00 H new ATOM 0 HA ALA A 17 7.405 -7.728 2.631 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.742 -9.356 0.794 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.046 -9.304 1.329 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.528 -8.494 -0.180 1.00 0.00 H new ATOM 228 N ILE A 18 7.987 -5.776 0.097 1.00 0.00 N ATOM 229 CA ILE A 18 9.027 -4.993 -0.563 1.00 0.00 C ATOM 230 C ILE A 18 9.144 -3.582 0.020 1.00 0.00 C ATOM 231 O ILE A 18 9.677 -2.681 -0.628 1.00 0.00 O ATOM 232 CB ILE A 18 8.823 -4.908 -2.097 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.461 -4.302 -2.447 1.00 0.00 C ATOM 234 CG2 ILE A 18 8.972 -6.289 -2.722 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.264 -4.057 -3.929 1.00 0.00 C ATOM 0 H ILE A 18 7.035 -5.539 -0.181 1.00 0.00 H new ATOM 0 HA ILE A 18 9.958 -5.527 -0.373 1.00 0.00 H new ATOM 0 HB ILE A 18 9.590 -4.250 -2.505 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.675 -4.968 -2.091 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.346 -3.358 -1.914 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.827 -6.218 -3.800 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.970 -6.676 -2.515 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.226 -6.962 -2.299 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.277 -3.627 -4.099 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.027 -3.367 -4.288 1.00 0.00 H new ATOM 0 HD13 ILE A 18 7.346 -5.001 -4.468 1.00 0.00 H new ATOM 247 N GLY A 19 8.690 -3.398 1.258 1.00 0.00 N ATOM 248 CA GLY A 19 8.813 -2.097 1.895 1.00 0.00 C ATOM 249 C GLY A 19 7.550 -1.254 1.894 1.00 0.00 C ATOM 250 O GLY A 19 7.538 -0.169 2.478 1.00 0.00 O ATOM 0 H GLY A 19 8.244 -4.118 1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.131 -2.244 2.927 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.604 -1.538 1.394 1.00 0.00 H new ATOM 254 N CYS A 20 6.483 -1.721 1.260 1.00 0.00 N ATOM 255 CA CYS A 20 5.245 -0.946 1.245 1.00 0.00 C ATOM 256 C CYS A 20 4.587 -0.957 2.618 1.00 0.00 C ATOM 257 O CYS A 20 4.684 -1.933 3.360 1.00 0.00 O ATOM 258 CB CYS A 20 4.275 -1.456 0.184 1.00 0.00 C ATOM 259 SG CYS A 20 4.714 -0.948 -1.509 1.00 0.00 S ATOM 0 H CYS A 20 6.445 -2.609 0.760 1.00 0.00 H new ATOM 0 HA CYS A 20 5.505 0.081 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.239 -2.544 0.230 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.273 -1.094 0.415 1.00 0.00 H new ATOM 264 N SER A 21 3.941 0.141 2.965 1.00 0.00 N ATOM 265 CA SER A 21 3.294 0.268 4.252 1.00 0.00 C ATOM 266 C SER A 21 1.900 0.867 4.082 1.00 0.00 C ATOM 267 O SER A 21 1.723 1.856 3.365 1.00 0.00 O ATOM 268 CB SER A 21 4.169 1.135 5.163 1.00 0.00 C ATOM 269 OG SER A 21 3.569 1.361 6.428 1.00 0.00 O ATOM 0 H SER A 21 3.852 0.962 2.366 1.00 0.00 H new ATOM 0 HA SER A 21 3.175 -0.714 4.711 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.136 0.651 5.303 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.359 2.092 4.677 1.00 0.00 H new ATOM 0 HG SER A 21 4.268 1.469 7.107 1.00 0.00 H new ATOM 275 N CYS A 22 0.920 0.248 4.726 1.00 0.00 N ATOM 276 CA CYS A 22 -0.464 0.699 4.642 1.00 0.00 C ATOM 277 C CYS A 22 -0.718 1.908 5.533 1.00 0.00 C ATOM 278 O CYS A 22 -0.257 1.967 6.675 1.00 0.00 O ATOM 279 CB CYS A 22 -1.425 -0.432 5.023 1.00 0.00 C ATOM 280 SG CYS A 22 -3.186 0.048 4.982 1.00 0.00 S ATOM 0 H CYS A 22 1.058 -0.573 5.316 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.644 0.993 3.608 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.271 -1.270 4.344 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.178 -0.784 6.025 1.00 0.00 H new ATOM 285 N LYS A 23 -1.468 2.859 4.998 1.00 0.00 N ATOM 286 CA LYS A 23 -1.836 4.077 5.705 1.00 0.00 C ATOM 287 C LYS A 23 -2.958 4.754 4.941 1.00 0.00 C ATOM 288 O LYS A 23 -2.913 4.822 3.718 1.00 0.00 O ATOM 289 CB LYS A 23 -0.633 5.013 5.865 1.00 0.00 C ATOM 290 CG LYS A 23 0.185 5.204 4.597 1.00 0.00 C ATOM 291 CD LYS A 23 1.661 5.359 4.924 1.00 0.00 C ATOM 292 CE LYS A 23 2.159 4.167 5.728 1.00 0.00 C ATOM 293 NZ LYS A 23 3.600 4.275 6.073 1.00 0.00 N ATOM 0 H LYS A 23 -1.843 2.807 4.051 1.00 0.00 H new ATOM 0 HA LYS A 23 -2.175 3.827 6.710 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.987 5.986 6.205 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.017 4.620 6.647 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.043 4.350 3.935 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.168 6.085 4.061 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.236 5.449 4.002 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.819 6.278 5.489 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.575 4.081 6.644 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.993 3.253 5.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.948 3.353 6.405 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.138 4.565 5.231 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.725 4.983 6.825 1.00 0.00 H new ATOM 307 N SER A 24 -3.984 5.202 5.658 1.00 0.00 N ATOM 308 CA SER A 24 -5.146 5.832 5.032 1.00 0.00 C ATOM 309 C SER A 24 -5.799 4.856 4.049 1.00 0.00 C ATOM 310 O SER A 24 -6.395 5.256 3.048 1.00 0.00 O ATOM 311 CB SER A 24 -4.739 7.130 4.327 1.00 0.00 C ATOM 312 OG SER A 24 -4.063 7.999 5.222 1.00 0.00 O ATOM 0 H SER A 24 -4.036 5.141 6.675 1.00 0.00 H new ATOM 0 HA SER A 24 -5.872 6.085 5.804 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.094 6.901 3.478 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.624 7.627 3.930 1.00 0.00 H new ATOM 0 HG SER A 24 -3.810 8.821 4.752 1.00 0.00 H new ATOM 318 N LYS A 25 -5.657 3.566 4.361 1.00 0.00 N ATOM 319 CA LYS A 25 -6.196 2.474 3.553 1.00 0.00 C ATOM 320 C LYS A 25 -5.571 2.426 2.155 1.00 0.00 C ATOM 321 O LYS A 25 -6.169 1.893 1.223 1.00 0.00 O ATOM 322 CB LYS A 25 -7.724 2.551 3.461 1.00 0.00 C ATOM 323 CG LYS A 25 -8.425 2.251 4.779 1.00 0.00 C ATOM 324 CD LYS A 25 -9.942 2.291 4.641 1.00 0.00 C ATOM 325 CE LYS A 25 -10.463 1.181 3.737 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.210 -0.177 4.300 1.00 0.00 N ATOM 0 H LYS A 25 -5.158 3.248 5.192 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.930 1.547 4.061 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -8.011 3.547 3.124 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.071 1.847 2.705 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.119 1.268 5.137 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.110 2.975 5.530 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.398 2.200 5.627 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.244 3.258 4.238 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.534 1.314 3.583 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.988 1.260 2.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.000 -0.807 4.055 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.327 -0.558 3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.126 -0.114 5.335 1.00 0.00 H new ATOM 340 N VAL A 26 -4.354 2.935 2.023 1.00 0.00 N ATOM 341 CA VAL A 26 -3.648 2.906 0.750 1.00 0.00 C ATOM 342 C VAL A 26 -2.186 2.520 0.988 1.00 0.00 C ATOM 343 O VAL A 26 -1.603 2.869 2.017 1.00 0.00 O ATOM 344 CB VAL A 26 -3.754 4.254 -0.008 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.060 5.378 0.745 1.00 0.00 C ATOM 346 CG2 VAL A 26 -3.202 4.126 -1.421 1.00 0.00 C ATOM 0 H VAL A 26 -3.834 3.374 2.783 1.00 0.00 H new ATOM 0 HA VAL A 26 -4.120 2.157 0.114 1.00 0.00 H new ATOM 0 HB VAL A 26 -4.812 4.510 -0.075 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.156 6.307 0.182 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -3.521 5.498 1.725 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -2.004 5.136 0.868 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -3.287 5.084 -1.933 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -2.154 3.830 -1.377 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -3.769 3.372 -1.966 1.00 0.00 H new ATOM 356 N CYS A 27 -1.616 1.751 0.072 1.00 0.00 N ATOM 357 CA CYS A 27 -0.245 1.280 0.225 1.00 0.00 C ATOM 358 C CYS A 27 0.771 2.266 -0.348 1.00 0.00 C ATOM 359 O CYS A 27 0.711 2.621 -1.528 1.00 0.00 O ATOM 360 CB CYS A 27 -0.123 -0.077 -0.456 1.00 0.00 C ATOM 361 SG CYS A 27 -1.406 -1.252 0.079 1.00 0.00 S ATOM 0 H CYS A 27 -2.078 1.440 -0.782 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.021 1.191 1.288 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.186 0.056 -1.536 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.860 -0.498 -0.244 1.00 0.00 H new ATOM 366 N TYR A 28 1.720 2.690 0.490 1.00 0.00 N ATOM 367 CA TYR A 28 2.767 3.621 0.070 1.00 0.00 C ATOM 368 C TYR A 28 4.138 3.126 0.503 1.00 0.00 C ATOM 369 O TYR A 28 4.277 2.426 1.505 1.00 0.00 O ATOM 370 CB TYR A 28 2.562 5.023 0.654 1.00 0.00 C ATOM 371 CG TYR A 28 1.660 5.936 -0.151 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.402 5.529 -0.571 1.00 0.00 C ATOM 373 CD2 TYR A 28 2.078 7.216 -0.487 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.412 6.371 -1.304 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.269 8.065 -1.217 1.00 0.00 C ATOM 376 CZ TYR A 28 0.026 7.636 -1.623 1.00 0.00 C ATOM 377 OH TYR A 28 -0.784 8.476 -2.352 1.00 0.00 O ATOM 0 H TYR A 28 1.784 2.402 1.466 1.00 0.00 H new ATOM 0 HA TYR A 28 2.708 3.675 -1.017 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.148 4.923 1.657 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.536 5.501 0.757 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.053 4.538 -0.321 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.054 7.555 -0.172 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.388 6.038 -1.625 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.610 9.059 -1.467 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.327 9.332 -2.491 1.00 0.00 H new ATOM 387 N ARG A 29 5.141 3.526 -0.251 1.00 0.00 N ATOM 388 CA ARG A 29 6.529 3.173 0.019 1.00 0.00 C ATOM 389 C ARG A 29 7.415 4.366 -0.301 1.00 0.00 C ATOM 390 O ARG A 29 7.381 4.881 -1.418 1.00 0.00 O ATOM 391 CB ARG A 29 6.960 1.963 -0.816 1.00 0.00 C ATOM 392 CG ARG A 29 6.541 2.054 -2.277 1.00 0.00 C ATOM 393 CD ARG A 29 7.176 0.960 -3.121 1.00 0.00 C ATOM 394 NE ARG A 29 6.391 0.662 -4.329 1.00 0.00 N ATOM 395 CZ ARG A 29 6.093 1.548 -5.289 1.00 0.00 C ATOM 396 NH1 ARG A 29 6.544 2.798 -5.223 1.00 0.00 N ATOM 397 NH2 ARG A 29 5.343 1.176 -6.323 1.00 0.00 N ATOM 0 H ARG A 29 5.020 4.111 -1.078 1.00 0.00 H new ATOM 0 HA ARG A 29 6.628 2.908 1.072 1.00 0.00 H new ATOM 0 HB2 ARG A 29 8.044 1.862 -0.763 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.534 1.060 -0.379 1.00 0.00 H new ATOM 0 HG2 ARG A 29 5.456 1.983 -2.348 1.00 0.00 H new ATOM 0 HG3 ARG A 29 6.823 3.029 -2.675 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.182 1.264 -3.410 1.00 0.00 H new ATOM 0 HD3 ARG A 29 7.276 0.054 -2.523 1.00 0.00 H new ATOM 0 HE ARG A 29 6.048 -0.291 -4.445 1.00 0.00 H new ATOM 0 HH11 ARG A 29 7.123 3.090 -4.436 1.00 0.00 H new ATOM 0 HH12 ARG A 29 6.311 3.464 -5.960 1.00 0.00 H new ATOM 0 HH21 ARG A 29 4.996 0.219 -6.383 1.00 0.00 H new ATOM 0 HH22 ARG A 29 5.114 1.848 -7.055 1.00 0.00 H new