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 Set 1.1: A 23 LYS NZ :NH3+ 156:sc= 0.175 (180deg=-0.983) USER MOD Set 1.2: A 24 SER OG : rot -150:sc= 0.612 USER MOD Set 1.3: A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.183 (180deg=-0.183) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 123:sc= 1.23 USER MOD Single : A 16 SER OG : rot -49:sc= -1.92! USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -171:sc=-0.00575 (180deg=-0.137) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-2.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.034 6.854 0.768 1.00 0.00 N ATOM 2 CA GLY A 1 6.260 8.022 0.385 1.00 0.00 C ATOM 3 C GLY A 1 5.660 7.915 -1.007 1.00 0.00 C ATOM 4 O GLY A 1 4.841 8.746 -1.397 1.00 0.00 O ATOM 0 H2 GLY A 1 7.416 6.989 1.726 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.458 8.171 1.108 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.899 8.904 0.431 1.00 0.00 H new ATOM 8 N ILE A 2 6.054 6.893 -1.755 1.00 0.00 N ATOM 9 CA ILE A 2 5.544 6.692 -3.105 1.00 0.00 C ATOM 10 C ILE A 2 4.352 5.742 -3.082 1.00 0.00 C ATOM 11 O ILE A 2 4.457 4.628 -2.582 1.00 0.00 O ATOM 12 CB ILE A 2 6.638 6.122 -4.037 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.864 7.041 -4.036 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.099 5.951 -5.454 1.00 0.00 C ATOM 15 CD1 ILE A 2 9.026 6.508 -4.846 1.00 0.00 C ATOM 0 H ILE A 2 6.726 6.189 -1.449 1.00 0.00 H new ATOM 0 HA ILE A 2 5.231 7.662 -3.490 1.00 0.00 H new ATOM 0 HB ILE A 2 6.936 5.142 -3.665 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.576 8.016 -4.429 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.190 7.195 -3.007 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.883 5.549 -6.095 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.253 5.264 -5.441 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.775 6.918 -5.839 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.856 7.212 -4.798 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.342 5.547 -4.440 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.718 6.380 -5.884 1.00 0.00 H new ATOM 27 N PRO A 3 3.198 6.165 -3.614 1.00 0.00 N ATOM 28 CA PRO A 3 1.998 5.328 -3.633 1.00 0.00 C ATOM 29 C PRO A 3 2.201 4.033 -4.415 1.00 0.00 C ATOM 30 O PRO A 3 2.476 4.054 -5.613 1.00 0.00 O ATOM 31 CB PRO A 3 0.945 6.211 -4.315 1.00 0.00 C ATOM 32 CG PRO A 3 1.718 7.267 -5.029 1.00 0.00 C ATOM 33 CD PRO A 3 2.970 7.480 -4.226 1.00 0.00 C ATOM 0 HA PRO A 3 1.714 5.010 -2.630 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.337 5.632 -5.010 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.265 6.648 -3.584 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.955 6.956 -6.046 1.00 0.00 H new ATOM 0 HG3 PRO A 3 1.141 8.189 -5.104 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.807 7.783 -4.856 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.840 8.258 -3.474 1.00 0.00 H new ATOM 41 N CYS A 4 2.053 2.908 -3.724 1.00 0.00 N ATOM 42 CA CYS A 4 2.204 1.596 -4.342 1.00 0.00 C ATOM 43 C CYS A 4 0.973 1.284 -5.185 1.00 0.00 C ATOM 44 O CYS A 4 1.026 0.499 -6.128 1.00 0.00 O ATOM 45 CB CYS A 4 2.420 0.521 -3.267 1.00 0.00 C ATOM 46 SG CYS A 4 3.693 0.969 -2.037 1.00 0.00 S ATOM 0 H CYS A 4 1.827 2.879 -2.730 1.00 0.00 H new ATOM 0 HA CYS A 4 3.080 1.602 -4.991 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.477 0.338 -2.752 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.706 -0.413 -3.750 1.00 0.00 H new ATOM 51 N GLY A 5 -0.137 1.928 -4.838 1.00 0.00 N ATOM 52 CA GLY A 5 -1.371 1.735 -5.570 1.00 0.00 C ATOM 53 C GLY A 5 -2.328 0.789 -4.879 1.00 0.00 C ATOM 54 O GLY A 5 -3.540 1.000 -4.899 1.00 0.00 O ATOM 0 H GLY A 5 -0.201 2.583 -4.059 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.859 2.700 -5.708 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.141 1.349 -6.563 1.00 0.00 H new ATOM 58 N GLU A 6 -1.788 -0.253 -4.271 1.00 0.00 N ATOM 59 CA GLU A 6 -2.608 -1.235 -3.581 1.00 0.00 C ATOM 60 C GLU A 6 -3.195 -0.659 -2.294 1.00 0.00 C ATOM 61 O GLU A 6 -2.472 -0.148 -1.436 1.00 0.00 O ATOM 62 CB GLU A 6 -1.780 -2.500 -3.305 1.00 0.00 C ATOM 63 CG GLU A 6 -0.393 -2.215 -2.746 1.00 0.00 C ATOM 64 CD GLU A 6 0.630 -3.271 -3.129 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.520 -4.429 -2.671 1.00 0.00 O ATOM 66 OE2 GLU A 6 1.557 -2.935 -3.889 1.00 0.00 O ATOM 0 H GLU A 6 -0.786 -0.441 -4.241 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.448 -1.504 -4.221 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -2.322 -3.132 -2.602 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -1.679 -3.067 -4.231 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -0.055 -1.243 -3.105 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.451 -2.151 -1.659 1.00 0.00 H new ATOM 73 N SER A 7 -4.512 -0.742 -2.167 1.00 0.00 N ATOM 74 CA SER A 7 -5.198 -0.248 -0.986 1.00 0.00 C ATOM 75 C SER A 7 -5.383 -1.404 -0.014 1.00 0.00 C ATOM 76 O SER A 7 -5.810 -2.484 -0.418 1.00 0.00 O ATOM 77 CB SER A 7 -6.551 0.342 -1.361 1.00 0.00 C ATOM 78 OG SER A 7 -6.575 0.723 -2.728 1.00 0.00 O ATOM 0 H SER A 7 -5.127 -1.149 -2.872 1.00 0.00 H new ATOM 0 HA SER A 7 -4.604 0.539 -0.521 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.337 -0.389 -1.169 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.761 1.208 -0.734 1.00 0.00 H new ATOM 0 HG SER A 7 -7.453 1.098 -2.948 1.00 0.00 H new ATOM 84 N CYS A 8 -5.056 -1.181 1.248 1.00 0.00 N ATOM 85 CA CYS A 8 -5.163 -2.243 2.255 1.00 0.00 C ATOM 86 C CYS A 8 -6.603 -2.549 2.614 1.00 0.00 C ATOM 87 O CYS A 8 -6.922 -3.637 3.090 1.00 0.00 O ATOM 88 CB CYS A 8 -4.350 -1.907 3.508 1.00 0.00 C ATOM 89 SG CYS A 8 -4.853 -0.377 4.363 1.00 0.00 S ATOM 0 H CYS A 8 -4.717 -0.287 1.605 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.742 -3.143 1.807 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.428 -2.739 4.208 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.300 -1.822 3.230 1.00 0.00 H new ATOM 94 N VAL A 9 -7.465 -1.587 2.373 1.00 0.00 N ATOM 95 CA VAL A 9 -8.884 -1.744 2.656 1.00 0.00 C ATOM 96 C VAL A 9 -9.525 -2.682 1.637 1.00 0.00 C ATOM 97 O VAL A 9 -10.452 -3.425 1.952 1.00 0.00 O ATOM 98 CB VAL A 9 -9.613 -0.381 2.652 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.104 -0.552 2.903 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.003 0.542 3.692 1.00 0.00 C ATOM 0 H VAL A 9 -7.212 -0.681 1.979 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.980 -2.176 3.652 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.490 0.066 1.666 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.589 0.424 2.894 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.535 -1.178 2.122 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.258 -1.025 3.873 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.525 1.499 3.680 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.097 0.090 4.679 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.949 0.700 3.464 1.00 0.00 H new ATOM 110 N TRP A 10 -9.015 -2.639 0.413 1.00 0.00 N ATOM 111 CA TRP A 10 -9.527 -3.483 -0.657 1.00 0.00 C ATOM 112 C TRP A 10 -8.917 -4.878 -0.583 1.00 0.00 C ATOM 113 O TRP A 10 -9.633 -5.877 -0.574 1.00 0.00 O ATOM 114 CB TRP A 10 -9.227 -2.858 -2.025 1.00 0.00 C ATOM 115 CG TRP A 10 -9.977 -1.584 -2.298 1.00 0.00 C ATOM 116 CD1 TRP A 10 -10.096 -0.499 -1.476 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.714 -1.268 -3.485 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.858 0.470 -2.080 1.00 0.00 N ATOM 119 CE2 TRP A 10 -11.250 0.022 -3.313 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.971 -1.951 -4.677 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -12.026 0.642 -4.290 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -11.743 -1.336 -5.644 1.00 0.00 C ATOM 123 CH2 TRP A 10 -12.263 -0.050 -5.445 1.00 0.00 C ATOM 0 H TRP A 10 -8.246 -2.028 0.137 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.607 -3.565 -0.533 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -8.158 -2.659 -2.094 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -9.468 -3.582 -2.803 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.655 -0.416 -0.494 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -11.094 1.376 -1.676 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -10.573 -2.942 -4.839 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -12.426 1.634 -4.140 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.949 -1.855 -6.568 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.863 0.404 -6.220 1.00 0.00 H new ATOM 134 N ILE A 11 -7.588 -4.933 -0.532 1.00 0.00 N ATOM 135 CA ILE A 11 -6.859 -6.196 -0.464 1.00 0.00 C ATOM 136 C ILE A 11 -5.528 -5.989 0.246 1.00 0.00 C ATOM 137 O ILE A 11 -5.001 -4.881 0.253 1.00 0.00 O ATOM 138 CB ILE A 11 -6.568 -6.784 -1.871 1.00 0.00 C ATOM 139 CG1 ILE A 11 -5.998 -5.701 -2.796 1.00 0.00 C ATOM 140 CG2 ILE A 11 -7.815 -7.415 -2.477 1.00 0.00 C ATOM 141 CD1 ILE A 11 -5.578 -6.218 -4.157 1.00 0.00 C ATOM 0 H ILE A 11 -6.989 -4.107 -0.537 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.491 -6.896 0.083 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.823 -7.572 -1.760 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -6.746 -4.920 -2.930 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -5.138 -5.239 -2.312 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -7.577 -7.817 -3.462 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -8.166 -8.220 -1.831 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -8.595 -6.660 -2.572 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -5.186 -5.395 -4.754 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -4.806 -6.978 -4.035 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.440 -6.654 -4.662 1.00 0.00 H new ATOM 153 N PRO A 12 -4.949 -7.039 0.840 1.00 0.00 N ATOM 154 CA PRO A 12 -3.666 -6.913 1.513 1.00 0.00 C ATOM 155 C PRO A 12 -2.580 -6.538 0.519 1.00 0.00 C ATOM 156 O PRO A 12 -2.519 -7.082 -0.585 1.00 0.00 O ATOM 157 CB PRO A 12 -3.391 -8.291 2.104 1.00 0.00 C ATOM 158 CG PRO A 12 -4.673 -9.051 1.989 1.00 0.00 C ATOM 159 CD PRO A 12 -5.469 -8.411 0.882 1.00 0.00 C ATOM 0 HA PRO A 12 -3.680 -6.135 2.276 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.589 -8.794 1.564 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.075 -8.214 3.144 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.480 -10.101 1.768 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.225 -9.020 2.928 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.323 -8.926 -0.068 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.538 -8.429 1.093 1.00 0.00 H new ATOM 167 N CYS A 13 -1.745 -5.600 0.907 1.00 0.00 N ATOM 168 CA CYS A 13 -0.677 -5.130 0.042 1.00 0.00 C ATOM 169 C CYS A 13 0.440 -6.157 -0.054 1.00 0.00 C ATOM 170 O CYS A 13 1.149 -6.422 0.920 1.00 0.00 O ATOM 171 CB CYS A 13 -0.122 -3.807 0.553 1.00 0.00 C ATOM 172 SG CYS A 13 -1.378 -2.512 0.807 1.00 0.00 S ATOM 0 H CYS A 13 -1.782 -5.144 1.819 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.094 -4.980 -0.954 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.396 -3.984 1.496 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.622 -3.441 -0.155 1.00 0.00 H new ATOM 177 N ILE A 14 0.622 -6.697 -1.243 1.00 0.00 N ATOM 178 CA ILE A 14 1.672 -7.666 -1.481 1.00 0.00 C ATOM 179 C ILE A 14 3.016 -6.979 -1.324 1.00 0.00 C ATOM 180 O ILE A 14 3.948 -7.510 -0.708 1.00 0.00 O ATOM 181 CB ILE A 14 1.566 -8.289 -2.893 1.00 0.00 C ATOM 182 CG1 ILE A 14 0.184 -8.920 -3.099 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.666 -9.322 -3.111 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.142 -10.024 -2.113 1.00 0.00 C ATOM 0 H ILE A 14 0.054 -6.480 -2.062 1.00 0.00 H new ATOM 0 HA ILE A 14 1.568 -8.474 -0.756 1.00 0.00 H new ATOM 0 HB ILE A 14 1.695 -7.495 -3.628 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.575 -8.141 -3.021 1.00 0.00 H new ATOM 0 HG13 ILE A 14 0.126 -9.322 -4.111 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.573 -9.748 -4.110 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.640 -8.843 -3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.573 -10.115 -2.369 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.136 -10.419 -2.325 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.593 -10.823 -2.205 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.119 -9.625 -1.099 1.00 0.00 H new ATOM 196 N SER A 15 3.091 -5.767 -1.861 1.00 0.00 N ATOM 197 CA SER A 15 4.299 -4.975 -1.783 1.00 0.00 C ATOM 198 C SER A 15 4.650 -4.605 -0.344 1.00 0.00 C ATOM 199 O SER A 15 5.733 -4.080 -0.089 1.00 0.00 O ATOM 200 CB SER A 15 4.170 -3.718 -2.624 1.00 0.00 C ATOM 201 OG SER A 15 3.923 -4.027 -3.981 1.00 0.00 O ATOM 0 H SER A 15 2.322 -5.315 -2.356 1.00 0.00 H new ATOM 0 HA SER A 15 5.109 -5.589 -2.176 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.359 -3.101 -2.237 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.084 -3.130 -2.544 1.00 0.00 H new ATOM 0 HG SER A 15 3.090 -3.597 -4.268 1.00 0.00 H new ATOM 207 N SER A 16 3.764 -4.895 0.607 1.00 0.00 N ATOM 208 CA SER A 16 4.068 -4.603 1.998 1.00 0.00 C ATOM 209 C SER A 16 5.254 -5.450 2.426 1.00 0.00 C ATOM 210 O SER A 16 6.108 -5.007 3.197 1.00 0.00 O ATOM 211 CB SER A 16 2.865 -4.861 2.904 1.00 0.00 C ATOM 212 OG SER A 16 1.912 -3.823 2.771 1.00 0.00 O ATOM 0 H SER A 16 2.852 -5.322 0.442 1.00 0.00 H new ATOM 0 HA SER A 16 4.314 -3.545 2.092 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.408 -5.817 2.648 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.192 -4.932 3.941 1.00 0.00 H new ATOM 0 HG SER A 16 2.360 -2.955 2.855 1.00 0.00 H new ATOM 218 N ALA A 17 5.318 -6.660 1.872 1.00 0.00 N ATOM 219 CA ALA A 17 6.410 -7.576 2.156 1.00 0.00 C ATOM 220 C ALA A 17 7.740 -6.997 1.695 1.00 0.00 C ATOM 221 O ALA A 17 8.803 -7.434 2.132 1.00 0.00 O ATOM 222 CB ALA A 17 6.159 -8.923 1.493 1.00 0.00 C ATOM 0 H ALA A 17 4.622 -7.025 1.222 1.00 0.00 H new ATOM 0 HA ALA A 17 6.459 -7.721 3.235 1.00 0.00 H new ATOM 0 HB1 ALA A 17 6.986 -9.598 1.715 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.231 -9.349 1.874 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.080 -8.789 0.414 1.00 0.00 H new ATOM 228 N ILE A 18 7.679 -6.008 0.810 1.00 0.00 N ATOM 229 CA ILE A 18 8.886 -5.382 0.305 1.00 0.00 C ATOM 230 C ILE A 18 8.969 -3.894 0.655 1.00 0.00 C ATOM 231 O ILE A 18 9.693 -3.145 -0.003 1.00 0.00 O ATOM 232 CB ILE A 18 9.044 -5.572 -1.226 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.799 -5.083 -1.978 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.326 -7.034 -1.547 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.895 -5.242 -3.481 1.00 0.00 C ATOM 0 H ILE A 18 6.811 -5.628 0.432 1.00 0.00 H new ATOM 0 HA ILE A 18 9.710 -5.891 0.805 1.00 0.00 H new ATOM 0 HB ILE A 18 9.889 -4.970 -1.559 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.929 -5.632 -1.618 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.632 -4.032 -1.742 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.435 -7.155 -2.625 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.246 -7.344 -1.052 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.499 -7.650 -1.194 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.979 -4.875 -3.945 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.745 -4.670 -3.854 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.030 -6.295 -3.728 1.00 0.00 H new ATOM 247 N GLY A 19 8.280 -3.462 1.719 1.00 0.00 N ATOM 248 CA GLY A 19 8.398 -2.064 2.116 1.00 0.00 C ATOM 249 C GLY A 19 7.114 -1.247 2.137 1.00 0.00 C ATOM 250 O GLY A 19 7.012 -0.302 2.917 1.00 0.00 O ATOM 0 H GLY A 19 7.663 -4.035 2.295 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.839 -2.030 3.112 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.100 -1.577 1.439 1.00 0.00 H new ATOM 254 N CYS A 20 6.151 -1.554 1.277 1.00 0.00 N ATOM 255 CA CYS A 20 4.917 -0.763 1.236 1.00 0.00 C ATOM 256 C CYS A 20 4.139 -0.826 2.549 1.00 0.00 C ATOM 257 O CYS A 20 3.920 -1.894 3.113 1.00 0.00 O ATOM 258 CB CYS A 20 4.005 -1.194 0.086 1.00 0.00 C ATOM 259 SG CYS A 20 4.636 -0.769 -1.574 1.00 0.00 S ATOM 0 H CYS A 20 6.192 -2.325 0.611 1.00 0.00 H new ATOM 0 HA CYS A 20 5.232 0.268 1.074 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.857 -2.272 0.140 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.028 -0.731 0.220 1.00 0.00 H new ATOM 264 N SER A 21 3.708 0.335 3.009 1.00 0.00 N ATOM 265 CA SER A 21 2.935 0.449 4.233 1.00 0.00 C ATOM 266 C SER A 21 1.659 1.224 3.929 1.00 0.00 C ATOM 267 O SER A 21 1.697 2.236 3.229 1.00 0.00 O ATOM 268 CB SER A 21 3.753 1.152 5.320 1.00 0.00 C ATOM 269 OG SER A 21 3.084 1.117 6.569 1.00 0.00 O ATOM 0 H SER A 21 3.884 1.226 2.544 1.00 0.00 H new ATOM 0 HA SER A 21 2.679 -0.543 4.604 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.727 0.672 5.413 1.00 0.00 H new ATOM 0 HB3 SER A 21 3.934 2.187 5.030 1.00 0.00 H new ATOM 0 HG SER A 21 3.629 1.571 7.245 1.00 0.00 H new ATOM 275 N CYS A 22 0.533 0.733 4.414 1.00 0.00 N ATOM 276 CA CYS A 22 -0.744 1.375 4.145 1.00 0.00 C ATOM 277 C CYS A 22 -0.933 2.649 4.959 1.00 0.00 C ATOM 278 O CYS A 22 -0.685 2.682 6.163 1.00 0.00 O ATOM 279 CB CYS A 22 -1.904 0.416 4.417 1.00 0.00 C ATOM 280 SG CYS A 22 -3.495 0.995 3.741 1.00 0.00 S ATOM 0 H CYS A 22 0.475 -0.104 4.994 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.739 1.648 3.090 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.669 -0.558 3.989 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -2.005 0.275 5.493 1.00 0.00 H new ATOM 285 N LYS A 23 -1.408 3.686 4.284 1.00 0.00 N ATOM 286 CA LYS A 23 -1.684 4.963 4.907 1.00 0.00 C ATOM 287 C LYS A 23 -2.817 5.626 4.133 1.00 0.00 C ATOM 288 O LYS A 23 -2.815 5.641 2.897 1.00 0.00 O ATOM 289 CB LYS A 23 -0.434 5.860 4.947 1.00 0.00 C ATOM 290 CG LYS A 23 -0.117 6.551 3.632 1.00 0.00 C ATOM 291 CD LYS A 23 -0.039 8.058 3.812 1.00 0.00 C ATOM 292 CE LYS A 23 -0.288 8.791 2.506 1.00 0.00 C ATOM 293 NZ LYS A 23 -1.651 8.514 1.970 1.00 0.00 N ATOM 0 H LYS A 23 -1.612 3.660 3.285 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.979 4.809 5.945 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.570 6.618 5.719 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.423 5.255 5.242 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.830 6.179 3.241 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.883 6.309 2.896 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.773 8.375 4.553 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.943 8.328 4.200 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.169 9.863 2.662 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.460 8.491 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.944 9.293 1.347 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.638 7.625 1.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.324 8.430 2.759 1.00 0.00 H new ATOM 307 N SER A 24 -3.809 6.129 4.849 1.00 0.00 N ATOM 308 CA SER A 24 -4.970 6.743 4.216 1.00 0.00 C ATOM 309 C SER A 24 -5.660 5.714 3.316 1.00 0.00 C ATOM 310 O SER A 24 -6.177 6.056 2.255 1.00 0.00 O ATOM 311 CB SER A 24 -4.560 7.973 3.392 1.00 0.00 C ATOM 312 OG SER A 24 -3.636 8.789 4.100 1.00 0.00 O ATOM 0 H SER A 24 -3.836 6.125 5.869 1.00 0.00 H new ATOM 0 HA SER A 24 -5.660 7.072 4.993 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.115 7.650 2.451 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.446 8.557 3.142 1.00 0.00 H new ATOM 0 HG SER A 24 -3.748 9.723 3.826 1.00 0.00 H new ATOM 318 N LYS A 25 -5.635 4.449 3.766 1.00 0.00 N ATOM 319 CA LYS A 25 -6.237 3.311 3.051 1.00 0.00 C ATOM 320 C LYS A 25 -5.373 2.818 1.878 1.00 0.00 C ATOM 321 O LYS A 25 -5.577 1.701 1.386 1.00 0.00 O ATOM 322 CB LYS A 25 -7.648 3.650 2.548 1.00 0.00 C ATOM 323 CG LYS A 25 -8.622 4.042 3.650 1.00 0.00 C ATOM 324 CD LYS A 25 -9.987 4.399 3.082 1.00 0.00 C ATOM 325 CE LYS A 25 -10.957 4.825 4.175 1.00 0.00 C ATOM 326 NZ LYS A 25 -11.220 3.730 5.149 1.00 0.00 N ATOM 0 H LYS A 25 -5.192 4.184 4.646 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.299 2.502 3.778 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.580 4.467 1.830 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.048 2.789 2.013 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -8.724 3.219 4.357 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.224 4.891 4.205 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.880 5.205 2.356 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -10.395 3.541 2.548 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.552 5.689 4.702 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -11.897 5.140 3.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.996 4.009 5.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.486 2.865 4.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.362 3.550 5.709 1.00 0.00 H new ATOM 340 N VAL A 26 -4.419 3.632 1.426 1.00 0.00 N ATOM 341 CA VAL A 26 -3.566 3.245 0.305 1.00 0.00 C ATOM 342 C VAL A 26 -2.126 2.992 0.751 1.00 0.00 C ATOM 343 O VAL A 26 -1.574 3.735 1.555 1.00 0.00 O ATOM 344 CB VAL A 26 -3.580 4.321 -0.806 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.763 3.877 -2.010 1.00 0.00 C ATOM 346 CG2 VAL A 26 -5.009 4.642 -1.222 1.00 0.00 C ATOM 0 H VAL A 26 -4.219 4.554 1.815 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.974 2.316 -0.093 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.123 5.225 -0.403 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.791 4.653 -2.775 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.731 3.704 -1.706 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.181 2.955 -2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -4.998 5.401 -2.004 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.490 3.739 -1.599 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.563 5.016 -0.361 1.00 0.00 H new ATOM 356 N CYS A 27 -1.528 1.936 0.229 1.00 0.00 N ATOM 357 CA CYS A 27 -0.157 1.579 0.570 1.00 0.00 C ATOM 358 C CYS A 27 0.866 2.449 -0.159 1.00 0.00 C ATOM 359 O CYS A 27 0.746 2.705 -1.358 1.00 0.00 O ATOM 360 CB CYS A 27 0.084 0.102 0.262 1.00 0.00 C ATOM 361 SG CYS A 27 -0.322 -1.003 1.653 1.00 0.00 S ATOM 0 H CYS A 27 -1.972 1.305 -0.438 1.00 0.00 H new ATOM 0 HA CYS A 27 -0.024 1.757 1.637 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.513 -0.183 -0.605 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.130 -0.039 -0.011 1.00 0.00 H new ATOM 366 N TYR A 28 1.878 2.888 0.584 1.00 0.00 N ATOM 367 CA TYR A 28 2.959 3.717 0.052 1.00 0.00 C ATOM 368 C TYR A 28 4.301 3.115 0.434 1.00 0.00 C ATOM 369 O TYR A 28 4.447 2.518 1.499 1.00 0.00 O ATOM 370 CB TYR A 28 2.917 5.152 0.596 1.00 0.00 C ATOM 371 CG TYR A 28 1.784 6.021 0.084 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.465 5.602 0.133 1.00 0.00 C ATOM 373 CD2 TYR A 28 2.048 7.283 -0.435 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.560 6.408 -0.315 1.00 0.00 C ATOM 375 CE2 TYR A 28 1.029 8.096 -0.891 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.273 7.653 -0.826 1.00 0.00 C ATOM 377 OH TYR A 28 -1.296 8.465 -1.256 1.00 0.00 O ATOM 0 H TYR A 28 1.973 2.678 1.578 1.00 0.00 H new ATOM 0 HA TYR A 28 2.829 3.749 -1.030 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.851 5.106 1.683 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.861 5.640 0.354 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.235 4.624 0.530 1.00 0.00 H new ATOM 0 HD2 TYR A 28 3.068 7.634 -0.483 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.583 6.064 -0.265 1.00 0.00 H new ATOM 0 HE2 TYR A 28 1.252 9.072 -1.296 1.00 0.00 H new ATOM 0 HH TYR A 28 -0.926 9.310 -1.587 1.00 0.00 H new ATOM 387 N ARG A 29 5.276 3.298 -0.428 1.00 0.00 N ATOM 388 CA ARG A 29 6.620 2.811 -0.198 1.00 0.00 C ATOM 389 C ARG A 29 7.568 3.993 -0.261 1.00 0.00 C ATOM 390 O ARG A 29 7.760 4.576 -1.327 1.00 0.00 O ATOM 391 CB ARG A 29 7.004 1.775 -1.255 1.00 0.00 C ATOM 392 CG ARG A 29 8.239 0.963 -0.902 1.00 0.00 C ATOM 393 CD ARG A 29 8.670 0.079 -2.062 1.00 0.00 C ATOM 394 NE ARG A 29 7.538 -0.634 -2.663 1.00 0.00 N ATOM 395 CZ ARG A 29 7.651 -1.506 -3.663 1.00 0.00 C ATOM 396 NH1 ARG A 29 8.851 -1.822 -4.142 1.00 0.00 N ATOM 397 NH2 ARG A 29 6.562 -2.073 -4.177 1.00 0.00 N ATOM 0 H ARG A 29 5.159 3.791 -1.313 1.00 0.00 H new ATOM 0 HA ARG A 29 6.677 2.331 0.779 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.165 1.095 -1.405 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.175 2.284 -2.203 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.054 1.635 -0.632 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.033 0.345 -0.028 1.00 0.00 H new ATOM 0 HD2 ARG A 29 9.157 0.690 -2.822 1.00 0.00 H new ATOM 0 HD3 ARG A 29 9.408 -0.643 -1.712 1.00 0.00 H new ATOM 0 HE ARG A 29 6.606 -0.450 -2.292 1.00 0.00 H new ATOM 0 HH11 ARG A 29 9.688 -1.396 -3.743 1.00 0.00 H new ATOM 0 HH12 ARG A 29 8.935 -2.490 -4.908 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.641 -1.839 -3.805 1.00 0.00 H new ATOM 0 HH22 ARG A 29 6.648 -2.741 -4.943 1.00 0.00 H new ATOM 411 N ASN A 30 8.128 4.361 0.884 1.00 0.00 N ATOM 412 CA ASN A 30 9.040 5.502 0.974 1.00 0.00 C ATOM 413 C ASN A 30 8.340 6.783 0.517 1.00 0.00 C ATOM 414 O ASN A 30 8.966 7.681 -0.040 1.00 0.00 O ATOM 415 CB ASN A 30 10.307 5.266 0.136 1.00 0.00 C ATOM 416 CG ASN A 30 11.167 4.133 0.666 1.00 0.00 C ATOM 417 OD1 ASN A 30 10.724 2.989 0.761 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.408 4.442 1.010 1.00 0.00 N ATOM 0 H ASN A 30 7.967 3.884 1.771 1.00 0.00 H new ATOM 0 HA ASN A 30 9.336 5.612 2.017 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.020 5.046 -0.892 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.897 6.182 0.113 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.033 3.720 1.368 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.739 5.402 0.917 1.00 0.00 H new TER 425 ASN A 30