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= -0.421 (180deg=-0.421) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 76:sc= 0.49 USER MOD Single : A 16 SER OG : rot 86:sc= -1.77! USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 167:sc= -0.031 (180deg=-0.237) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -151:sc= 1.41 (180deg=0.907) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -1.48 X(o=-1.5,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 9.286 3.699 -0.721 1.00 0.00 N ATOM 2 CA GLY A 1 9.040 5.109 -0.940 1.00 0.00 C ATOM 3 C GLY A 1 8.049 5.378 -2.058 1.00 0.00 C ATOM 4 O GLY A 1 7.346 6.386 -2.038 1.00 0.00 O ATOM 0 H2 GLY A 1 9.970 3.582 0.054 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.666 5.553 -0.018 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.983 5.604 -1.173 1.00 0.00 H new ATOM 8 N ILE A 2 7.991 4.484 -3.035 1.00 0.00 N ATOM 9 CA ILE A 2 7.082 4.644 -4.161 1.00 0.00 C ATOM 10 C ILE A 2 5.782 3.895 -3.905 1.00 0.00 C ATOM 11 O ILE A 2 5.798 2.688 -3.680 1.00 0.00 O ATOM 12 CB ILE A 2 7.719 4.122 -5.467 1.00 0.00 C ATOM 13 CG1 ILE A 2 9.111 4.733 -5.657 1.00 0.00 C ATOM 14 CG2 ILE A 2 6.826 4.438 -6.661 1.00 0.00 C ATOM 15 CD1 ILE A 2 9.833 4.238 -6.893 1.00 0.00 C ATOM 0 H ILE A 2 8.563 3.640 -3.071 1.00 0.00 H new ATOM 0 HA ILE A 2 6.875 5.709 -4.269 1.00 0.00 H new ATOM 0 HB ILE A 2 7.822 3.039 -5.396 1.00 0.00 H new ATOM 0 HG12 ILE A 2 9.017 5.818 -5.713 1.00 0.00 H new ATOM 0 HG13 ILE A 2 9.718 4.510 -4.780 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.291 4.063 -7.573 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.855 3.961 -6.526 1.00 0.00 H new ATOM 0 HG23 ILE A 2 6.692 5.517 -6.740 1.00 0.00 H new ATOM 0 HD11 ILE A 2 10.811 4.715 -6.959 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.960 3.157 -6.832 1.00 0.00 H new ATOM 0 HD13 ILE A 2 9.248 4.485 -7.779 1.00 0.00 H new ATOM 27 N PRO A 3 4.636 4.593 -3.930 1.00 0.00 N ATOM 28 CA PRO A 3 3.331 3.971 -3.695 1.00 0.00 C ATOM 29 C PRO A 3 3.069 2.802 -4.629 1.00 0.00 C ATOM 30 O PRO A 3 3.274 2.899 -5.839 1.00 0.00 O ATOM 31 CB PRO A 3 2.337 5.096 -3.974 1.00 0.00 C ATOM 32 CG PRO A 3 3.108 6.338 -3.732 1.00 0.00 C ATOM 33 CD PRO A 3 4.513 6.039 -4.181 1.00 0.00 C ATOM 0 HA PRO A 3 3.260 3.559 -2.688 1.00 0.00 H new ATOM 0 HB2 PRO A 3 1.965 5.053 -4.998 1.00 0.00 H new ATOM 0 HB3 PRO A 3 1.470 5.032 -3.317 1.00 0.00 H new ATOM 0 HG2 PRO A 3 2.688 7.175 -4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 3 3.084 6.614 -2.678 1.00 0.00 H new ATOM 0 HD2 PRO A 3 4.661 6.281 -5.233 1.00 0.00 H new ATOM 0 HD3 PRO A 3 5.249 6.611 -3.616 1.00 0.00 H new ATOM 41 N CYS A 4 2.607 1.704 -4.060 1.00 0.00 N ATOM 42 CA CYS A 4 2.302 0.514 -4.828 1.00 0.00 C ATOM 43 C CYS A 4 0.981 0.683 -5.571 1.00 0.00 C ATOM 44 O CYS A 4 0.548 -0.205 -6.303 1.00 0.00 O ATOM 45 CB CYS A 4 2.230 -0.701 -3.907 1.00 0.00 C ATOM 46 SG CYS A 4 3.800 -1.072 -3.068 1.00 0.00 S ATOM 0 H CYS A 4 2.434 1.613 -3.059 1.00 0.00 H new ATOM 0 HA CYS A 4 3.096 0.360 -5.558 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.458 -0.532 -3.157 1.00 0.00 H new ATOM 0 HB3 CYS A 4 1.924 -1.570 -4.489 1.00 0.00 H new ATOM 51 N GLY A 5 0.333 1.825 -5.356 1.00 0.00 N ATOM 52 CA GLY A 5 -0.944 2.088 -5.988 1.00 0.00 C ATOM 53 C GLY A 5 -2.088 1.673 -5.092 1.00 0.00 C ATOM 54 O GLY A 5 -3.160 2.277 -5.108 1.00 0.00 O ATOM 0 H GLY A 5 0.673 2.574 -4.753 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.027 3.150 -6.221 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -1.004 1.549 -6.933 1.00 0.00 H new ATOM 58 N GLU A 6 -1.842 0.640 -4.302 1.00 0.00 N ATOM 59 CA GLU A 6 -2.820 0.118 -3.377 1.00 0.00 C ATOM 60 C GLU A 6 -3.138 1.126 -2.296 1.00 0.00 C ATOM 61 O GLU A 6 -2.260 1.821 -1.785 1.00 0.00 O ATOM 62 CB GLU A 6 -2.307 -1.152 -2.716 1.00 0.00 C ATOM 63 CG GLU A 6 -2.030 -2.279 -3.680 1.00 0.00 C ATOM 64 CD GLU A 6 -1.301 -3.425 -3.011 1.00 0.00 C ATOM 65 OE1 GLU A 6 -0.219 -3.188 -2.438 1.00 0.00 O ATOM 66 OE2 GLU A 6 -1.811 -4.562 -3.046 1.00 0.00 O ATOM 0 H GLU A 6 -0.952 0.142 -4.289 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.723 -0.099 -3.948 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -1.392 -0.921 -2.171 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -3.039 -1.488 -1.982 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.970 -2.640 -4.097 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -1.434 -1.906 -4.513 1.00 0.00 H new ATOM 73 N SER A 7 -4.391 1.166 -1.938 1.00 0.00 N ATOM 74 CA SER A 7 -4.860 2.047 -0.892 1.00 0.00 C ATOM 75 C SER A 7 -5.419 1.201 0.240 1.00 0.00 C ATOM 76 O SER A 7 -6.290 0.362 0.021 1.00 0.00 O ATOM 77 CB SER A 7 -5.936 2.980 -1.429 1.00 0.00 C ATOM 78 OG SER A 7 -5.611 3.434 -2.732 1.00 0.00 O ATOM 0 H SER A 7 -5.120 0.591 -2.360 1.00 0.00 H new ATOM 0 HA SER A 7 -4.033 2.656 -0.527 1.00 0.00 H new ATOM 0 HB2 SER A 7 -6.895 2.462 -1.449 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.049 3.833 -0.760 1.00 0.00 H new ATOM 0 HG SER A 7 -6.318 4.030 -3.056 1.00 0.00 H new ATOM 84 N CYS A 8 -4.923 1.414 1.442 1.00 0.00 N ATOM 85 CA CYS A 8 -5.385 0.648 2.588 1.00 0.00 C ATOM 86 C CYS A 8 -6.449 1.414 3.358 1.00 0.00 C ATOM 87 O CYS A 8 -6.423 1.488 4.590 1.00 0.00 O ATOM 88 CB CYS A 8 -4.208 0.271 3.492 1.00 0.00 C ATOM 89 SG CYS A 8 -2.982 1.600 3.713 1.00 0.00 S ATOM 0 H CYS A 8 -4.204 2.106 1.653 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.839 -0.274 2.225 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.593 -0.019 4.470 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -3.709 -0.603 3.074 1.00 0.00 H new ATOM 94 N VAL A 9 -7.395 1.979 2.616 1.00 0.00 N ATOM 95 CA VAL A 9 -8.485 2.734 3.210 1.00 0.00 C ATOM 96 C VAL A 9 -9.391 1.794 3.996 1.00 0.00 C ATOM 97 O VAL A 9 -9.658 2.013 5.178 1.00 0.00 O ATOM 98 CB VAL A 9 -9.315 3.478 2.143 1.00 0.00 C ATOM 99 CG1 VAL A 9 -10.361 4.369 2.798 1.00 0.00 C ATOM 100 CG2 VAL A 9 -8.410 4.295 1.231 1.00 0.00 C ATOM 0 H VAL A 9 -7.426 1.926 1.598 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.050 3.479 3.876 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.832 2.735 1.536 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.935 4.884 2.027 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.032 3.759 3.403 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -9.867 5.103 3.434 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.015 4.812 0.486 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -7.861 5.027 1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -7.705 3.632 0.729 1.00 0.00 H new ATOM 110 N TRP A 10 -9.839 0.739 3.334 1.00 0.00 N ATOM 111 CA TRP A 10 -10.695 -0.248 3.960 1.00 0.00 C ATOM 112 C TRP A 10 -9.980 -1.591 4.041 1.00 0.00 C ATOM 113 O TRP A 10 -9.957 -2.235 5.088 1.00 0.00 O ATOM 114 CB TRP A 10 -11.993 -0.401 3.166 1.00 0.00 C ATOM 115 CG TRP A 10 -12.747 0.882 2.994 1.00 0.00 C ATOM 116 CD1 TRP A 10 -12.722 1.713 1.911 1.00 0.00 C ATOM 117 CD2 TRP A 10 -13.625 1.491 3.946 1.00 0.00 C ATOM 118 NE1 TRP A 10 -13.541 2.794 2.127 1.00 0.00 N ATOM 119 CE2 TRP A 10 -14.106 2.681 3.370 1.00 0.00 C ATOM 120 CE3 TRP A 10 -14.054 1.140 5.227 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -14.995 3.523 4.034 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -14.936 1.976 5.886 1.00 0.00 C ATOM 123 CH2 TRP A 10 -15.399 3.155 5.289 1.00 0.00 C ATOM 0 H TRP A 10 -9.620 0.546 2.357 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.932 0.089 4.969 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -11.761 -0.811 2.183 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -12.634 -1.124 3.670 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -12.143 1.545 1.015 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.702 3.557 1.469 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -13.703 0.232 5.695 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.353 4.433 3.575 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -15.274 1.715 6.878 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -16.089 3.787 5.829 1.00 0.00 H new ATOM 134 N ILE A 11 -9.394 -2.004 2.925 1.00 0.00 N ATOM 135 CA ILE A 11 -8.679 -3.265 2.853 1.00 0.00 C ATOM 136 C ILE A 11 -7.174 -3.039 2.764 1.00 0.00 C ATOM 137 O ILE A 11 -6.719 -2.083 2.134 1.00 0.00 O ATOM 138 CB ILE A 11 -9.142 -4.099 1.640 1.00 0.00 C ATOM 139 CG1 ILE A 11 -9.041 -3.278 0.349 1.00 0.00 C ATOM 140 CG2 ILE A 11 -10.565 -4.598 1.854 1.00 0.00 C ATOM 141 CD1 ILE A 11 -9.379 -4.061 -0.902 1.00 0.00 C ATOM 0 H ILE A 11 -9.402 -1.477 2.052 1.00 0.00 H new ATOM 0 HA ILE A 11 -8.903 -3.814 3.768 1.00 0.00 H new ATOM 0 HB ILE A 11 -8.485 -4.963 1.542 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -9.710 -2.421 0.422 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.028 -2.885 0.258 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -10.879 -5.185 0.991 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -10.602 -5.220 2.748 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -11.235 -3.747 1.977 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -9.285 -3.413 -1.773 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -8.694 -4.903 -1.000 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -10.402 -4.431 -0.834 1.00 0.00 H new ATOM 153 N PRO A 12 -6.383 -3.912 3.402 1.00 0.00 N ATOM 154 CA PRO A 12 -4.925 -3.809 3.391 1.00 0.00 C ATOM 155 C PRO A 12 -4.321 -4.223 2.053 1.00 0.00 C ATOM 156 O PRO A 12 -4.984 -4.853 1.226 1.00 0.00 O ATOM 157 CB PRO A 12 -4.486 -4.775 4.488 1.00 0.00 C ATOM 158 CG PRO A 12 -5.582 -5.780 4.577 1.00 0.00 C ATOM 159 CD PRO A 12 -6.851 -5.069 4.187 1.00 0.00 C ATOM 0 HA PRO A 12 -4.595 -2.783 3.550 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -3.536 -5.248 4.240 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.347 -4.258 5.437 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -5.390 -6.622 3.912 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.658 -6.182 5.587 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.505 -5.713 3.599 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.418 -4.754 5.063 1.00 0.00 H new ATOM 167 N CYS A 13 -3.064 -3.856 1.856 1.00 0.00 N ATOM 168 CA CYS A 13 -2.339 -4.168 0.634 1.00 0.00 C ATOM 169 C CYS A 13 -2.281 -5.672 0.392 1.00 0.00 C ATOM 170 O CYS A 13 -1.884 -6.437 1.277 1.00 0.00 O ATOM 171 CB CYS A 13 -0.919 -3.638 0.766 1.00 0.00 C ATOM 172 SG CYS A 13 -0.798 -2.173 1.843 1.00 0.00 S ATOM 0 H CYS A 13 -2.517 -3.333 2.540 1.00 0.00 H new ATOM 0 HA CYS A 13 -2.856 -3.705 -0.206 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -0.279 -4.426 1.162 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.538 -3.386 -0.224 1.00 0.00 H new ATOM 177 N ILE A 14 -2.635 -6.095 -0.809 1.00 0.00 N ATOM 178 CA ILE A 14 -2.571 -7.503 -1.152 1.00 0.00 C ATOM 179 C ILE A 14 -1.164 -7.818 -1.650 1.00 0.00 C ATOM 180 O ILE A 14 -0.640 -8.914 -1.445 1.00 0.00 O ATOM 181 CB ILE A 14 -3.637 -7.908 -2.207 1.00 0.00 C ATOM 182 CG1 ILE A 14 -3.567 -9.413 -2.488 1.00 0.00 C ATOM 183 CG2 ILE A 14 -3.471 -7.113 -3.497 1.00 0.00 C ATOM 184 CD1 ILE A 14 -4.635 -9.909 -3.441 1.00 0.00 C ATOM 0 H ILE A 14 -2.967 -5.488 -1.558 1.00 0.00 H new ATOM 0 HA ILE A 14 -2.794 -8.087 -0.259 1.00 0.00 H new ATOM 0 HB ILE A 14 -4.620 -7.675 -1.797 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.587 -9.651 -2.901 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -3.655 -9.953 -1.545 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -4.232 -7.420 -4.214 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -3.580 -6.049 -3.285 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -2.482 -7.300 -3.915 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -4.520 -10.983 -3.590 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -5.620 -9.705 -3.022 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.535 -9.397 -4.398 1.00 0.00 H new ATOM 196 N SER A 15 -0.551 -6.829 -2.288 1.00 0.00 N ATOM 197 CA SER A 15 0.796 -6.963 -2.813 1.00 0.00 C ATOM 198 C SER A 15 1.845 -6.637 -1.746 1.00 0.00 C ATOM 199 O SER A 15 2.986 -6.316 -2.073 1.00 0.00 O ATOM 200 CB SER A 15 0.971 -6.037 -4.016 1.00 0.00 C ATOM 201 OG SER A 15 -0.148 -6.121 -4.882 1.00 0.00 O ATOM 0 H SER A 15 -0.974 -5.916 -2.454 1.00 0.00 H new ATOM 0 HA SER A 15 0.942 -7.998 -3.121 1.00 0.00 H new ATOM 0 HB2 SER A 15 1.096 -5.009 -3.675 1.00 0.00 H new ATOM 0 HB3 SER A 15 1.878 -6.305 -4.559 1.00 0.00 H new ATOM 0 HG SER A 15 -0.903 -5.634 -4.490 1.00 0.00 H new ATOM 207 N SER A 16 1.457 -6.731 -0.473 1.00 0.00 N ATOM 208 CA SER A 16 2.369 -6.453 0.639 1.00 0.00 C ATOM 209 C SER A 16 3.639 -7.295 0.532 1.00 0.00 C ATOM 210 O SER A 16 4.733 -6.836 0.860 1.00 0.00 O ATOM 211 CB SER A 16 1.680 -6.728 1.978 1.00 0.00 C ATOM 212 OG SER A 16 0.558 -5.884 2.160 1.00 0.00 O ATOM 0 H SER A 16 0.515 -6.998 -0.186 1.00 0.00 H new ATOM 0 HA SER A 16 2.645 -5.400 0.587 1.00 0.00 H new ATOM 0 HB2 SER A 16 1.365 -7.771 2.020 1.00 0.00 H new ATOM 0 HB3 SER A 16 2.388 -6.576 2.792 1.00 0.00 H new ATOM 0 HG SER A 16 -0.227 -6.287 1.735 1.00 0.00 H new ATOM 218 N ALA A 17 3.482 -8.528 0.059 1.00 0.00 N ATOM 219 CA ALA A 17 4.605 -9.444 -0.103 1.00 0.00 C ATOM 220 C ALA A 17 5.631 -8.902 -1.093 1.00 0.00 C ATOM 221 O ALA A 17 6.811 -9.237 -1.027 1.00 0.00 O ATOM 222 CB ALA A 17 4.109 -10.811 -0.551 1.00 0.00 C ATOM 0 H ALA A 17 2.581 -8.917 -0.220 1.00 0.00 H new ATOM 0 HA ALA A 17 5.097 -9.543 0.865 1.00 0.00 H new ATOM 0 HB1 ALA A 17 4.957 -11.485 -0.668 1.00 0.00 H new ATOM 0 HB2 ALA A 17 3.426 -11.213 0.197 1.00 0.00 H new ATOM 0 HB3 ALA A 17 3.588 -10.715 -1.503 1.00 0.00 H new ATOM 228 N ILE A 18 5.174 -8.059 -2.006 1.00 0.00 N ATOM 229 CA ILE A 18 6.047 -7.464 -3.012 1.00 0.00 C ATOM 230 C ILE A 18 6.697 -6.183 -2.474 1.00 0.00 C ATOM 231 O ILE A 18 6.875 -5.204 -3.202 1.00 0.00 O ATOM 232 CB ILE A 18 5.279 -7.152 -4.319 1.00 0.00 C ATOM 233 CG1 ILE A 18 4.241 -8.242 -4.621 1.00 0.00 C ATOM 234 CG2 ILE A 18 6.246 -7.016 -5.490 1.00 0.00 C ATOM 235 CD1 ILE A 18 4.835 -9.618 -4.854 1.00 0.00 C ATOM 0 H ILE A 18 4.198 -7.769 -2.073 1.00 0.00 H new ATOM 0 HA ILE A 18 6.825 -8.193 -3.239 1.00 0.00 H new ATOM 0 HB ILE A 18 4.756 -6.206 -4.181 1.00 0.00 H new ATOM 0 HG12 ILE A 18 3.537 -8.298 -3.790 1.00 0.00 H new ATOM 0 HG13 ILE A 18 3.671 -7.951 -5.503 1.00 0.00 H new ATOM 0 HG21 ILE A 18 5.687 -6.797 -6.400 1.00 0.00 H new ATOM 0 HG22 ILE A 18 6.947 -6.206 -5.291 1.00 0.00 H new ATOM 0 HG23 ILE A 18 6.796 -7.948 -5.618 1.00 0.00 H new ATOM 0 HD11 ILE A 18 4.035 -10.329 -5.061 1.00 0.00 H new ATOM 0 HD12 ILE A 18 5.516 -9.581 -5.704 1.00 0.00 H new ATOM 0 HD13 ILE A 18 5.381 -9.934 -3.965 1.00 0.00 H new ATOM 247 N GLY A 19 7.059 -6.210 -1.195 1.00 0.00 N ATOM 248 CA GLY A 19 7.700 -5.072 -0.557 1.00 0.00 C ATOM 249 C GLY A 19 6.789 -3.865 -0.398 1.00 0.00 C ATOM 250 O GLY A 19 7.259 -2.727 -0.403 1.00 0.00 O ATOM 0 H GLY A 19 6.917 -7.012 -0.581 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.062 -5.374 0.426 1.00 0.00 H new ATOM 0 HA3 GLY A 19 8.572 -4.783 -1.143 1.00 0.00 H new ATOM 254 N CYS A 20 5.498 -4.108 -0.238 1.00 0.00 N ATOM 255 CA CYS A 20 4.534 -3.033 -0.058 1.00 0.00 C ATOM 256 C CYS A 20 4.061 -2.983 1.386 1.00 0.00 C ATOM 257 O CYS A 20 3.961 -4.012 2.054 1.00 0.00 O ATOM 258 CB CYS A 20 3.341 -3.219 -0.990 1.00 0.00 C ATOM 259 SG CYS A 20 3.751 -3.077 -2.760 1.00 0.00 S ATOM 0 H CYS A 20 5.092 -5.044 -0.229 1.00 0.00 H new ATOM 0 HA CYS A 20 5.024 -2.091 -0.303 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.900 -4.199 -0.808 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.582 -2.477 -0.743 1.00 0.00 H new ATOM 264 N SER A 21 3.780 -1.786 1.863 1.00 0.00 N ATOM 265 CA SER A 21 3.324 -1.596 3.228 1.00 0.00 C ATOM 266 C SER A 21 2.379 -0.401 3.310 1.00 0.00 C ATOM 267 O SER A 21 2.586 0.614 2.641 1.00 0.00 O ATOM 268 CB SER A 21 4.522 -1.396 4.162 1.00 0.00 C ATOM 269 OG SER A 21 4.123 -1.416 5.521 1.00 0.00 O ATOM 0 H SER A 21 3.860 -0.925 1.322 1.00 0.00 H new ATOM 0 HA SER A 21 2.781 -2.487 3.543 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.259 -2.180 3.985 1.00 0.00 H new ATOM 0 HB3 SER A 21 5.007 -0.446 3.937 1.00 0.00 H new ATOM 0 HG SER A 21 4.908 -1.288 6.094 1.00 0.00 H new ATOM 275 N CYS A 22 1.339 -0.540 4.122 1.00 0.00 N ATOM 276 CA CYS A 22 0.342 0.509 4.303 1.00 0.00 C ATOM 277 C CYS A 22 0.941 1.719 5.012 1.00 0.00 C ATOM 278 O CYS A 22 1.511 1.598 6.097 1.00 0.00 O ATOM 279 CB CYS A 22 -0.841 -0.038 5.108 1.00 0.00 C ATOM 280 SG CYS A 22 -2.129 1.192 5.506 1.00 0.00 S ATOM 0 H CYS A 22 1.162 -1.380 4.673 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.003 0.830 3.320 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.298 -0.853 4.547 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.464 -0.463 6.038 1.00 0.00 H new ATOM 285 N LYS A 23 0.809 2.884 4.395 1.00 0.00 N ATOM 286 CA LYS A 23 1.331 4.112 4.962 1.00 0.00 C ATOM 287 C LYS A 23 0.401 5.271 4.632 1.00 0.00 C ATOM 288 O LYS A 23 0.229 5.624 3.469 1.00 0.00 O ATOM 289 CB LYS A 23 2.734 4.387 4.413 1.00 0.00 C ATOM 290 CG LYS A 23 3.345 5.685 4.910 1.00 0.00 C ATOM 291 CD LYS A 23 4.698 5.938 4.268 1.00 0.00 C ATOM 292 CE LYS A 23 5.298 7.254 4.735 1.00 0.00 C ATOM 293 NZ LYS A 23 5.490 7.285 6.212 1.00 0.00 N ATOM 0 H LYS A 23 0.341 3.001 3.496 1.00 0.00 H new ATOM 0 HA LYS A 23 1.393 4.007 6.045 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.389 3.560 4.687 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.689 4.411 3.324 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.674 6.514 4.688 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.456 5.646 5.994 1.00 0.00 H new ATOM 0 HD2 LYS A 23 5.376 5.121 4.512 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.591 5.950 3.183 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.257 7.411 4.241 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.647 8.076 4.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 6.094 8.092 6.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.566 7.383 6.680 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.944 6.402 6.522 1.00 0.00 H new ATOM 307 N SER A 24 -0.194 5.855 5.664 1.00 0.00 N ATOM 308 CA SER A 24 -1.110 6.976 5.495 1.00 0.00 C ATOM 309 C SER A 24 -2.271 6.607 4.567 1.00 0.00 C ATOM 310 O SER A 24 -2.676 7.401 3.719 1.00 0.00 O ATOM 311 CB SER A 24 -0.349 8.186 4.957 1.00 0.00 C ATOM 312 OG SER A 24 0.698 8.565 5.841 1.00 0.00 O ATOM 0 H SER A 24 -0.057 5.569 6.633 1.00 0.00 H new ATOM 0 HA SER A 24 -1.535 7.227 6.467 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.065 7.953 3.976 1.00 0.00 H new ATOM 0 HB3 SER A 24 -1.036 9.021 4.822 1.00 0.00 H new ATOM 0 HG SER A 24 1.171 9.341 5.474 1.00 0.00 H new ATOM 318 N LYS A 25 -2.790 5.388 4.751 1.00 0.00 N ATOM 319 CA LYS A 25 -3.912 4.859 3.963 1.00 0.00 C ATOM 320 C LYS A 25 -3.497 4.515 2.532 1.00 0.00 C ATOM 321 O LYS A 25 -4.337 4.156 1.705 1.00 0.00 O ATOM 322 CB LYS A 25 -5.088 5.847 3.964 1.00 0.00 C ATOM 323 CG LYS A 25 -6.397 5.252 4.447 1.00 0.00 C ATOM 324 CD LYS A 25 -6.235 4.516 5.769 1.00 0.00 C ATOM 325 CE LYS A 25 -7.578 4.052 6.310 1.00 0.00 C ATOM 326 NZ LYS A 25 -7.518 2.661 6.837 1.00 0.00 N ATOM 0 H LYS A 25 -2.442 4.736 5.454 1.00 0.00 H new ATOM 0 HA LYS A 25 -4.233 3.932 4.438 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.833 6.698 4.596 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -5.227 6.231 2.953 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.135 6.046 4.562 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -6.782 4.564 3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -5.579 3.656 5.631 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -5.754 5.171 6.496 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -7.902 4.726 7.103 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.326 4.108 5.519 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -8.450 2.211 6.736 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -6.812 2.117 6.302 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -7.250 2.682 7.842 1.00 0.00 H new ATOM 340 N VAL A 26 -2.204 4.584 2.253 1.00 0.00 N ATOM 341 CA VAL A 26 -1.688 4.250 0.935 1.00 0.00 C ATOM 342 C VAL A 26 -0.521 3.283 1.069 1.00 0.00 C ATOM 343 O VAL A 26 0.389 3.509 1.851 1.00 0.00 O ATOM 344 CB VAL A 26 -1.195 5.497 0.170 1.00 0.00 C ATOM 345 CG1 VAL A 26 -0.858 5.146 -1.273 1.00 0.00 C ATOM 346 CG2 VAL A 26 -2.213 6.625 0.221 1.00 0.00 C ATOM 0 H VAL A 26 -1.491 4.869 2.924 1.00 0.00 H new ATOM 0 HA VAL A 26 -2.508 3.800 0.376 1.00 0.00 H new ATOM 0 HB VAL A 26 -0.289 5.847 0.664 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -0.513 6.039 -1.794 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -0.073 4.390 -1.290 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -1.747 4.757 -1.770 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -1.831 7.485 -0.328 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -3.148 6.292 -0.231 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -2.392 6.907 1.259 1.00 0.00 H new ATOM 356 N CYS A 27 -0.542 2.213 0.313 1.00 0.00 N ATOM 357 CA CYS A 27 0.534 1.239 0.364 1.00 0.00 C ATOM 358 C CYS A 27 1.730 1.738 -0.448 1.00 0.00 C ATOM 359 O CYS A 27 1.581 2.136 -1.603 1.00 0.00 O ATOM 360 CB CYS A 27 0.036 -0.105 -0.155 1.00 0.00 C ATOM 361 SG CYS A 27 -1.478 -0.671 0.673 1.00 0.00 S ATOM 0 H CYS A 27 -1.288 1.990 -0.346 1.00 0.00 H new ATOM 0 HA CYS A 27 0.859 1.108 1.396 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.150 -0.028 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.818 -0.852 -0.020 1.00 0.00 H new ATOM 366 N TYR A 28 2.910 1.731 0.163 1.00 0.00 N ATOM 367 CA TYR A 28 4.123 2.192 -0.489 1.00 0.00 C ATOM 368 C TYR A 28 5.165 1.091 -0.529 1.00 0.00 C ATOM 369 O TYR A 28 5.167 0.187 0.306 1.00 0.00 O ATOM 370 CB TYR A 28 4.740 3.385 0.244 1.00 0.00 C ATOM 371 CG TYR A 28 3.997 4.701 0.119 1.00 0.00 C ATOM 372 CD1 TYR A 28 2.714 4.865 0.613 1.00 0.00 C ATOM 373 CD2 TYR A 28 4.605 5.792 -0.478 1.00 0.00 C ATOM 374 CE1 TYR A 28 2.059 6.078 0.517 1.00 0.00 C ATOM 375 CE2 TYR A 28 3.959 7.007 -0.583 1.00 0.00 C ATOM 376 CZ TYR A 28 2.686 7.145 -0.082 1.00 0.00 C ATOM 377 OH TYR A 28 2.037 8.354 -0.179 1.00 0.00 O ATOM 0 H TYR A 28 3.049 1.406 1.120 1.00 0.00 H new ATOM 0 HA TYR A 28 3.837 2.487 -1.499 1.00 0.00 H new ATOM 0 HB2 TYR A 28 4.819 3.134 1.302 1.00 0.00 H new ATOM 0 HB3 TYR A 28 5.755 3.528 -0.126 1.00 0.00 H new ATOM 0 HD1 TYR A 28 2.216 4.029 1.082 1.00 0.00 H new ATOM 0 HD2 TYR A 28 5.606 5.690 -0.870 1.00 0.00 H new ATOM 0 HE1 TYR A 28 1.059 6.187 0.911 1.00 0.00 H new ATOM 0 HE2 TYR A 28 4.450 7.844 -1.056 1.00 0.00 H new ATOM 0 HH TYR A 28 2.619 9.003 -0.628 1.00 0.00 H new ATOM 387 N ARG A 29 6.062 1.205 -1.485 1.00 0.00 N ATOM 388 CA ARG A 29 7.153 0.268 -1.655 1.00 0.00 C ATOM 389 C ARG A 29 8.438 1.055 -1.819 1.00 0.00 C ATOM 390 O ARG A 29 8.598 1.774 -2.799 1.00 0.00 O ATOM 391 CB ARG A 29 6.904 -0.615 -2.872 1.00 0.00 C ATOM 392 CG ARG A 29 8.066 -1.514 -3.248 1.00 0.00 C ATOM 393 CD ARG A 29 7.644 -2.502 -4.316 1.00 0.00 C ATOM 394 NE ARG A 29 7.007 -1.839 -5.453 1.00 0.00 N ATOM 395 CZ ARG A 29 6.092 -2.417 -6.227 1.00 0.00 C ATOM 396 NH1 ARG A 29 5.660 -3.641 -5.939 1.00 0.00 N ATOM 397 NH2 ARG A 29 5.587 -1.761 -7.268 1.00 0.00 N ATOM 0 H ARG A 29 6.055 1.958 -2.173 1.00 0.00 H new ATOM 0 HA ARG A 29 7.229 -0.381 -0.782 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.028 -1.236 -2.681 1.00 0.00 H new ATOM 0 HB3 ARG A 29 6.664 0.022 -3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 29 8.899 -0.911 -3.610 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.420 -2.050 -2.367 1.00 0.00 H new ATOM 0 HD2 ARG A 29 8.516 -3.057 -4.662 1.00 0.00 H new ATOM 0 HD3 ARG A 29 6.954 -3.228 -3.886 1.00 0.00 H new ATOM 0 HE ARG A 29 7.279 -0.879 -5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 29 6.030 -4.134 -5.127 1.00 0.00 H new ATOM 0 HH12 ARG A 29 4.959 -4.087 -6.531 1.00 0.00 H new ATOM 0 HH21 ARG A 29 5.901 -0.813 -7.474 1.00 0.00 H new ATOM 0 HH22 ARG A 29 4.886 -2.206 -7.860 1.00 0.00 H new ATOM 411 N ASN A 30 9.320 0.936 -0.826 1.00 0.00 N ATOM 412 CA ASN A 30 10.607 1.651 -0.786 1.00 0.00 C ATOM 413 C ASN A 30 10.443 3.146 -1.086 1.00 0.00 C ATOM 414 O ASN A 30 11.350 3.790 -1.607 1.00 0.00 O ATOM 415 CB ASN A 30 11.673 1.002 -1.705 1.00 0.00 C ATOM 416 CG ASN A 30 11.346 1.017 -3.195 1.00 0.00 C ATOM 417 OD1 ASN A 30 11.212 2.068 -3.815 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.234 -0.165 -3.785 1.00 0.00 N ATOM 0 H ASN A 30 9.164 0.336 -0.016 1.00 0.00 H new ATOM 0 HA ASN A 30 10.974 1.562 0.236 1.00 0.00 H new ATOM 0 HB2 ASN A 30 12.622 1.517 -1.553 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.818 -0.032 -1.392 1.00 0.00 H new ATOM 0 HD21 ASN A 30 11.031 -0.220 -4.783 1.00 0.00 H new ATOM 0 HD22 ASN A 30 11.351 -1.020 -3.241 1.00 0.00 H new TER 425 ASN A 30