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 21 SER OG : rot 140:sc= 1 USER MOD Set 1.2: A 23 LYS NZ :NH3+ -111:sc= 1.12 (180deg=-0.174) USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.215 (180deg=-0.215) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot 108:sc= -1.6! USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.066) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 ASN : amide:sc= -0.166 K(o=-0.17,f=-3!) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 7.347 7.146 0.151 1.00 0.00 N ATOM 2 CA GLY A 1 6.540 8.293 -0.226 1.00 0.00 C ATOM 3 C GLY A 1 5.843 8.120 -1.566 1.00 0.00 C ATOM 4 O GLY A 1 5.083 8.988 -1.990 1.00 0.00 O ATOM 0 H2 GLY A 1 7.796 7.325 1.072 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.791 8.472 0.546 1.00 0.00 H new ATOM 0 HA3 GLY A 1 7.174 9.178 -0.265 1.00 0.00 H new ATOM 8 N ILE A 2 6.095 7.001 -2.230 1.00 0.00 N ATOM 9 CA ILE A 2 5.486 6.728 -3.525 1.00 0.00 C ATOM 10 C ILE A 2 4.346 5.726 -3.371 1.00 0.00 C ATOM 11 O ILE A 2 4.533 4.656 -2.802 1.00 0.00 O ATOM 12 CB ILE A 2 6.527 6.172 -4.524 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.710 7.139 -4.647 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.890 5.928 -5.886 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.834 6.619 -5.519 1.00 0.00 C ATOM 0 H ILE A 2 6.718 6.266 -1.893 1.00 0.00 H new ATOM 0 HA ILE A 2 5.096 7.668 -3.915 1.00 0.00 H new ATOM 0 HB ILE A 2 6.894 5.218 -4.147 1.00 0.00 H new ATOM 0 HG12 ILE A 2 7.354 8.085 -5.055 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.102 7.348 -3.652 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.640 5.537 -6.574 1.00 0.00 H new ATOM 0 HG22 ILE A 2 5.079 5.206 -5.785 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.494 6.866 -6.276 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.635 7.357 -5.559 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.218 5.689 -5.101 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.459 6.437 -6.526 1.00 0.00 H new ATOM 27 N PRO A 3 3.145 6.057 -3.867 1.00 0.00 N ATOM 28 CA PRO A 3 1.987 5.168 -3.771 1.00 0.00 C ATOM 29 C PRO A 3 2.220 3.835 -4.480 1.00 0.00 C ATOM 30 O PRO A 3 2.521 3.798 -5.673 1.00 0.00 O ATOM 31 CB PRO A 3 0.860 5.953 -4.456 1.00 0.00 C ATOM 32 CG PRO A 3 1.548 6.991 -5.278 1.00 0.00 C ATOM 33 CD PRO A 3 2.823 7.316 -4.553 1.00 0.00 C ATOM 0 HA PRO A 3 1.765 4.907 -2.736 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.248 5.300 -5.078 1.00 0.00 H new ATOM 0 HB3 PRO A 3 0.196 6.409 -3.722 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.754 6.620 -6.282 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.924 7.878 -5.388 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.614 7.614 -5.241 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.688 8.136 -3.848 1.00 0.00 H new ATOM 41 N CYS A 4 2.076 2.745 -3.735 1.00 0.00 N ATOM 42 CA CYS A 4 2.266 1.406 -4.280 1.00 0.00 C ATOM 43 C CYS A 4 1.067 1.005 -5.132 1.00 0.00 C ATOM 44 O CYS A 4 1.133 0.064 -5.921 1.00 0.00 O ATOM 45 CB CYS A 4 2.476 0.391 -3.148 1.00 0.00 C ATOM 46 SG CYS A 4 3.817 0.841 -1.996 1.00 0.00 S ATOM 0 H CYS A 4 1.827 2.763 -2.746 1.00 0.00 H new ATOM 0 HA CYS A 4 3.155 1.413 -4.910 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.547 0.289 -2.587 1.00 0.00 H new ATOM 0 HB3 CYS A 4 2.695 -0.584 -3.583 1.00 0.00 H new ATOM 51 N GLY A 5 -0.035 1.726 -4.958 1.00 0.00 N ATOM 52 CA GLY A 5 -1.239 1.435 -5.710 1.00 0.00 C ATOM 53 C GLY A 5 -2.179 0.527 -4.949 1.00 0.00 C ATOM 54 O GLY A 5 -3.398 0.674 -5.031 1.00 0.00 O ATOM 0 H GLY A 5 -0.115 2.508 -4.308 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.751 2.367 -5.949 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.970 0.967 -6.657 1.00 0.00 H new ATOM 58 N GLU A 6 -1.607 -0.407 -4.203 1.00 0.00 N ATOM 59 CA GLU A 6 -2.390 -1.343 -3.414 1.00 0.00 C ATOM 60 C GLU A 6 -3.184 -0.599 -2.346 1.00 0.00 C ATOM 61 O GLU A 6 -2.647 0.265 -1.643 1.00 0.00 O ATOM 62 CB GLU A 6 -1.473 -2.368 -2.757 1.00 0.00 C ATOM 63 CG GLU A 6 -0.609 -3.148 -3.735 1.00 0.00 C ATOM 64 CD GLU A 6 0.562 -3.811 -3.044 1.00 0.00 C ATOM 65 OE1 GLU A 6 1.374 -3.085 -2.441 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.667 -5.057 -3.080 1.00 0.00 O ATOM 0 H GLU A 6 -0.598 -0.536 -4.128 1.00 0.00 H new ATOM 0 HA GLU A 6 -3.086 -1.859 -4.075 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.825 -1.856 -2.045 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -2.081 -3.070 -2.187 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -1.215 -3.906 -4.231 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.241 -2.476 -4.511 1.00 0.00 H new ATOM 73 N SER A 7 -4.459 -0.929 -2.233 1.00 0.00 N ATOM 74 CA SER A 7 -5.317 -0.292 -1.256 1.00 0.00 C ATOM 75 C SER A 7 -5.882 -1.317 -0.284 1.00 0.00 C ATOM 76 O SER A 7 -6.515 -2.306 -0.683 1.00 0.00 O ATOM 77 CB SER A 7 -6.448 0.454 -1.954 1.00 0.00 C ATOM 78 OG SER A 7 -6.366 0.296 -3.362 1.00 0.00 O ATOM 0 H SER A 7 -4.921 -1.635 -2.807 1.00 0.00 H new ATOM 0 HA SER A 7 -4.720 0.423 -0.690 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.409 0.082 -1.598 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.402 1.513 -1.700 1.00 0.00 H new ATOM 0 HG SER A 7 -7.102 0.782 -3.789 1.00 0.00 H new ATOM 84 N CYS A 8 -5.658 -1.057 0.997 1.00 0.00 N ATOM 85 CA CYS A 8 -6.126 -1.926 2.075 1.00 0.00 C ATOM 86 C CYS A 8 -7.641 -1.845 2.230 1.00 0.00 C ATOM 87 O CYS A 8 -8.218 -2.432 3.143 1.00 0.00 O ATOM 88 CB CYS A 8 -5.435 -1.541 3.386 1.00 0.00 C ATOM 89 SG CYS A 8 -3.620 -1.422 3.246 1.00 0.00 S ATOM 0 H CYS A 8 -5.146 -0.237 1.321 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.872 -2.956 1.823 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -5.828 -0.583 3.727 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.685 -2.278 4.149 1.00 0.00 H new ATOM 94 N VAL A 9 -8.275 -1.128 1.316 1.00 0.00 N ATOM 95 CA VAL A 9 -9.717 -0.980 1.317 1.00 0.00 C ATOM 96 C VAL A 9 -10.352 -2.227 0.715 1.00 0.00 C ATOM 97 O VAL A 9 -11.443 -2.636 1.102 1.00 0.00 O ATOM 98 CB VAL A 9 -10.167 0.252 0.498 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.641 0.551 0.732 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.315 1.468 0.826 1.00 0.00 C ATOM 0 H VAL A 9 -7.805 -0.635 0.557 1.00 0.00 H new ATOM 0 HA VAL A 9 -10.037 -0.842 2.350 1.00 0.00 H new ATOM 0 HB VAL A 9 -10.030 0.018 -0.558 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.933 1.422 0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -12.239 -0.308 0.429 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.808 0.754 1.790 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.654 2.319 0.236 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.408 1.702 1.887 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.272 1.256 0.591 1.00 0.00 H new ATOM 110 N TRP A 10 -9.653 -2.815 -0.253 1.00 0.00 N ATOM 111 CA TRP A 10 -10.145 -4.004 -0.933 1.00 0.00 C ATOM 112 C TRP A 10 -9.214 -5.200 -0.751 1.00 0.00 C ATOM 113 O TRP A 10 -9.676 -6.312 -0.492 1.00 0.00 O ATOM 114 CB TRP A 10 -10.325 -3.736 -2.433 1.00 0.00 C ATOM 115 CG TRP A 10 -11.461 -2.813 -2.769 1.00 0.00 C ATOM 116 CD1 TRP A 10 -11.637 -1.528 -2.341 1.00 0.00 C ATOM 117 CD2 TRP A 10 -12.582 -3.111 -3.610 1.00 0.00 C ATOM 118 NE1 TRP A 10 -12.797 -1.010 -2.864 1.00 0.00 N ATOM 119 CE2 TRP A 10 -13.395 -1.963 -3.646 1.00 0.00 C ATOM 120 CE3 TRP A 10 -12.975 -4.237 -4.338 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -14.578 -1.909 -4.379 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -14.150 -4.183 -5.065 1.00 0.00 C ATOM 123 CH2 TRP A 10 -14.938 -3.027 -5.082 1.00 0.00 C ATOM 0 H TRP A 10 -8.745 -2.486 -0.582 1.00 0.00 H new ATOM 0 HA TRP A 10 -11.107 -4.245 -0.480 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -9.401 -3.313 -2.827 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -10.483 -4.687 -2.943 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -10.962 -0.996 -1.686 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -13.155 -0.069 -2.697 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -12.372 -5.133 -4.333 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -15.189 -1.018 -4.392 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -14.465 -5.048 -5.630 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -15.849 -3.017 -5.662 1.00 0.00 H new ATOM 134 N ILE A 11 -7.907 -4.990 -0.915 1.00 0.00 N ATOM 135 CA ILE A 11 -6.949 -6.091 -0.797 1.00 0.00 C ATOM 136 C ILE A 11 -5.660 -5.634 -0.120 1.00 0.00 C ATOM 137 O ILE A 11 -5.102 -4.600 -0.477 1.00 0.00 O ATOM 138 CB ILE A 11 -6.595 -6.670 -2.197 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.847 -7.214 -2.896 1.00 0.00 C ATOM 140 CG2 ILE A 11 -5.538 -7.763 -2.090 1.00 0.00 C ATOM 141 CD1 ILE A 11 -7.598 -7.695 -4.311 1.00 0.00 C ATOM 0 H ILE A 11 -7.492 -4.083 -1.127 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.423 -6.861 -0.188 1.00 0.00 H new ATOM 0 HB ILE A 11 -6.187 -5.856 -2.796 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -8.251 -8.038 -2.308 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.608 -6.434 -2.916 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -5.311 -8.148 -3.084 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.632 -7.351 -1.645 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.914 -8.572 -1.464 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -8.530 -8.065 -4.739 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -7.224 -6.869 -4.916 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.861 -8.498 -4.298 1.00 0.00 H new ATOM 153 N PRO A 12 -5.155 -6.412 0.857 1.00 0.00 N ATOM 154 CA PRO A 12 -3.914 -6.082 1.554 1.00 0.00 C ATOM 155 C PRO A 12 -2.740 -6.031 0.584 1.00 0.00 C ATOM 156 O PRO A 12 -2.656 -6.825 -0.355 1.00 0.00 O ATOM 157 CB PRO A 12 -3.722 -7.212 2.563 1.00 0.00 C ATOM 158 CG PRO A 12 -5.043 -7.905 2.651 1.00 0.00 C ATOM 159 CD PRO A 12 -5.738 -7.675 1.338 1.00 0.00 C ATOM 0 HA PRO A 12 -3.963 -5.103 2.030 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.941 -7.899 2.238 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -3.419 -6.822 3.535 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.910 -8.971 2.837 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.634 -7.509 3.477 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -5.557 -8.492 0.640 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.818 -7.596 1.464 1.00 0.00 H new ATOM 167 N CYS A 13 -1.865 -5.075 0.799 1.00 0.00 N ATOM 168 CA CYS A 13 -0.713 -4.872 -0.064 1.00 0.00 C ATOM 169 C CYS A 13 0.347 -5.951 0.116 1.00 0.00 C ATOM 170 O CYS A 13 0.991 -6.041 1.165 1.00 0.00 O ATOM 171 CB CYS A 13 -0.107 -3.512 0.232 1.00 0.00 C ATOM 172 SG CYS A 13 -1.340 -2.242 0.637 1.00 0.00 S ATOM 0 H CYS A 13 -1.927 -4.415 1.574 1.00 0.00 H new ATOM 0 HA CYS A 13 -1.058 -4.927 -1.097 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.591 -3.607 1.064 1.00 0.00 H new ATOM 0 HB3 CYS A 13 0.470 -3.184 -0.633 1.00 0.00 H new ATOM 177 N ILE A 14 0.569 -6.726 -0.930 1.00 0.00 N ATOM 178 CA ILE A 14 1.586 -7.761 -0.903 1.00 0.00 C ATOM 179 C ILE A 14 2.953 -7.100 -0.829 1.00 0.00 C ATOM 180 O ILE A 14 3.864 -7.564 -0.130 1.00 0.00 O ATOM 181 CB ILE A 14 1.510 -8.666 -2.153 1.00 0.00 C ATOM 182 CG1 ILE A 14 0.101 -9.250 -2.297 1.00 0.00 C ATOM 183 CG2 ILE A 14 2.546 -9.781 -2.072 1.00 0.00 C ATOM 184 CD1 ILE A 14 -0.092 -10.078 -3.551 1.00 0.00 C ATOM 0 H ILE A 14 0.058 -6.658 -1.810 1.00 0.00 H new ATOM 0 HA ILE A 14 1.419 -8.391 -0.030 1.00 0.00 H new ATOM 0 HB ILE A 14 1.729 -8.062 -3.034 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.116 -9.869 -1.427 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -0.622 -8.434 -2.296 1.00 0.00 H new ATOM 0 HG21 ILE A 14 2.477 -10.407 -2.961 1.00 0.00 H new ATOM 0 HG22 ILE A 14 3.544 -9.347 -2.011 1.00 0.00 H new ATOM 0 HG23 ILE A 14 2.359 -10.387 -1.186 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -1.113 -10.457 -3.583 1.00 0.00 H new ATOM 0 HD12 ILE A 14 0.092 -9.458 -4.428 1.00 0.00 H new ATOM 0 HD13 ILE A 14 0.606 -10.915 -3.545 1.00 0.00 H new ATOM 196 N SER A 15 3.069 -5.986 -1.540 1.00 0.00 N ATOM 197 CA SER A 15 4.295 -5.211 -1.578 1.00 0.00 C ATOM 198 C SER A 15 4.681 -4.681 -0.197 1.00 0.00 C ATOM 199 O SER A 15 5.785 -4.162 -0.014 1.00 0.00 O ATOM 200 CB SER A 15 4.158 -4.061 -2.565 1.00 0.00 C ATOM 201 OG SER A 15 3.705 -4.530 -3.822 1.00 0.00 O ATOM 0 H SER A 15 2.314 -5.597 -2.105 1.00 0.00 H new ATOM 0 HA SER A 15 5.094 -5.876 -1.907 1.00 0.00 H new ATOM 0 HB2 SER A 15 3.459 -3.321 -2.174 1.00 0.00 H new ATOM 0 HB3 SER A 15 5.119 -3.560 -2.683 1.00 0.00 H new ATOM 0 HG SER A 15 3.622 -3.776 -4.442 1.00 0.00 H new ATOM 207 N SER A 16 3.799 -4.830 0.789 1.00 0.00 N ATOM 208 CA SER A 16 4.124 -4.388 2.137 1.00 0.00 C ATOM 209 C SER A 16 5.356 -5.145 2.614 1.00 0.00 C ATOM 210 O SER A 16 6.219 -4.599 3.303 1.00 0.00 O ATOM 211 CB SER A 16 2.960 -4.626 3.099 1.00 0.00 C ATOM 212 OG SER A 16 1.781 -3.995 2.641 1.00 0.00 O ATOM 0 H SER A 16 2.873 -5.245 0.682 1.00 0.00 H new ATOM 0 HA SER A 16 4.321 -3.316 2.119 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.785 -5.697 3.204 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.218 -4.246 4.088 1.00 0.00 H new ATOM 0 HG SER A 16 1.151 -4.673 2.318 1.00 0.00 H new ATOM 218 N ALA A 17 5.434 -6.412 2.204 1.00 0.00 N ATOM 219 CA ALA A 17 6.553 -7.271 2.558 1.00 0.00 C ATOM 220 C ALA A 17 7.872 -6.742 2.011 1.00 0.00 C ATOM 221 O ALA A 17 8.937 -7.036 2.550 1.00 0.00 O ATOM 222 CB ALA A 17 6.306 -8.689 2.062 1.00 0.00 C ATOM 0 H ALA A 17 4.728 -6.864 1.623 1.00 0.00 H new ATOM 0 HA ALA A 17 6.630 -7.279 3.645 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.151 -9.322 2.333 1.00 0.00 H new ATOM 0 HB2 ALA A 17 5.397 -9.081 2.519 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.192 -8.681 0.978 1.00 0.00 H new ATOM 228 N ILE A 18 7.806 -5.962 0.940 1.00 0.00 N ATOM 229 CA ILE A 18 9.016 -5.415 0.348 1.00 0.00 C ATOM 230 C ILE A 18 9.205 -3.935 0.673 1.00 0.00 C ATOM 231 O ILE A 18 10.056 -3.272 0.072 1.00 0.00 O ATOM 232 CB ILE A 18 9.079 -5.626 -1.185 1.00 0.00 C ATOM 233 CG1 ILE A 18 7.873 -4.989 -1.885 1.00 0.00 C ATOM 234 CG2 ILE A 18 9.161 -7.111 -1.507 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.958 -5.021 -3.396 1.00 0.00 C ATOM 0 H ILE A 18 6.940 -5.698 0.470 1.00 0.00 H new ATOM 0 HA ILE A 18 9.834 -5.975 0.801 1.00 0.00 H new ATOM 0 HB ILE A 18 9.977 -5.134 -1.558 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.967 -5.506 -1.570 1.00 0.00 H new ATOM 0 HG13 ILE A 18 7.779 -3.954 -1.557 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.205 -7.247 -2.588 1.00 0.00 H new ATOM 0 HG22 ILE A 18 10.057 -7.533 -1.051 1.00 0.00 H new ATOM 0 HG23 ILE A 18 8.280 -7.618 -1.113 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.070 -4.553 -3.820 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.845 -4.478 -3.722 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.020 -6.055 -3.735 1.00 0.00 H new ATOM 247 N GLY A 19 8.456 -3.408 1.642 1.00 0.00 N ATOM 248 CA GLY A 19 8.648 -2.015 2.007 1.00 0.00 C ATOM 249 C GLY A 19 7.391 -1.161 2.023 1.00 0.00 C ATOM 250 O GLY A 19 7.366 -0.133 2.698 1.00 0.00 O ATOM 0 H GLY A 19 7.738 -3.906 2.168 1.00 0.00 H new ATOM 0 HA2 GLY A 19 9.104 -1.977 2.996 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.359 -1.570 1.311 1.00 0.00 H new ATOM 254 N CYS A 20 6.362 -1.538 1.275 1.00 0.00 N ATOM 255 CA CYS A 20 5.141 -0.731 1.240 1.00 0.00 C ATOM 256 C CYS A 20 4.467 -0.676 2.606 1.00 0.00 C ATOM 257 O CYS A 20 4.373 -1.675 3.313 1.00 0.00 O ATOM 258 CB CYS A 20 4.163 -1.246 0.184 1.00 0.00 C ATOM 259 SG CYS A 20 4.700 -0.928 -1.528 1.00 0.00 S ATOM 0 H CYS A 20 6.342 -2.377 0.695 1.00 0.00 H new ATOM 0 HA CYS A 20 5.436 0.282 0.967 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.027 -2.319 0.320 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.191 -0.779 0.343 1.00 0.00 H new ATOM 264 N SER A 21 4.011 0.510 2.977 1.00 0.00 N ATOM 265 CA SER A 21 3.357 0.711 4.255 1.00 0.00 C ATOM 266 C SER A 21 1.957 1.273 4.039 1.00 0.00 C ATOM 267 O SER A 21 1.784 2.285 3.356 1.00 0.00 O ATOM 268 CB SER A 21 4.196 1.662 5.118 1.00 0.00 C ATOM 269 OG SER A 21 3.691 1.757 6.441 1.00 0.00 O ATOM 0 H SER A 21 4.084 1.351 2.405 1.00 0.00 H new ATOM 0 HA SER A 21 3.268 -0.244 4.773 1.00 0.00 H new ATOM 0 HB2 SER A 21 5.228 1.312 5.147 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.208 2.652 4.662 1.00 0.00 H new ATOM 0 HG SER A 21 4.438 1.777 7.076 1.00 0.00 H new ATOM 275 N CYS A 22 0.959 0.607 4.611 1.00 0.00 N ATOM 276 CA CYS A 22 -0.425 1.037 4.468 1.00 0.00 C ATOM 277 C CYS A 22 -0.710 2.247 5.351 1.00 0.00 C ATOM 278 O CYS A 22 -0.502 2.211 6.565 1.00 0.00 O ATOM 279 CB CYS A 22 -1.383 -0.109 4.820 1.00 0.00 C ATOM 280 SG CYS A 22 -3.125 0.200 4.365 1.00 0.00 S ATOM 0 H CYS A 22 1.084 -0.232 5.177 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.585 1.322 3.428 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.045 -1.016 4.320 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.328 -0.297 5.892 1.00 0.00 H new ATOM 285 N LYS A 23 -1.189 3.313 4.729 1.00 0.00 N ATOM 286 CA LYS A 23 -1.524 4.546 5.423 1.00 0.00 C ATOM 287 C LYS A 23 -2.837 5.073 4.867 1.00 0.00 C ATOM 288 O LYS A 23 -2.962 5.276 3.661 1.00 0.00 O ATOM 289 CB LYS A 23 -0.411 5.586 5.241 1.00 0.00 C ATOM 290 CG LYS A 23 0.921 5.156 5.835 1.00 0.00 C ATOM 291 CD LYS A 23 0.871 5.128 7.355 1.00 0.00 C ATOM 292 CE LYS A 23 1.870 4.135 7.930 1.00 0.00 C ATOM 293 NZ LYS A 23 3.235 4.320 7.370 1.00 0.00 N ATOM 0 H LYS A 23 -1.357 3.347 3.724 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.626 4.350 6.490 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -0.279 5.783 4.177 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.721 6.523 5.703 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.185 4.167 5.460 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.704 5.840 5.508 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.081 6.124 7.745 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.135 4.864 7.682 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.906 4.246 9.014 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.530 3.120 7.724 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.474 3.510 6.763 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.264 5.194 6.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.923 4.386 8.147 1.00 0.00 H new ATOM 307 N SER A 24 -3.817 5.260 5.743 1.00 0.00 N ATOM 308 CA SER A 24 -5.139 5.733 5.336 1.00 0.00 C ATOM 309 C SER A 24 -5.760 4.758 4.330 1.00 0.00 C ATOM 310 O SER A 24 -6.470 5.159 3.410 1.00 0.00 O ATOM 311 CB SER A 24 -5.043 7.142 4.743 1.00 0.00 C ATOM 312 OG SER A 24 -4.410 8.030 5.651 1.00 0.00 O ATOM 0 H SER A 24 -3.722 5.091 6.744 1.00 0.00 H new ATOM 0 HA SER A 24 -5.783 5.779 6.214 1.00 0.00 H new ATOM 0 HB2 SER A 24 -4.483 7.110 3.808 1.00 0.00 H new ATOM 0 HB3 SER A 24 -6.041 7.510 4.504 1.00 0.00 H new ATOM 0 HG SER A 24 -4.357 8.923 5.252 1.00 0.00 H new ATOM 318 N LYS A 25 -5.467 3.469 4.535 1.00 0.00 N ATOM 319 CA LYS A 25 -5.959 2.380 3.684 1.00 0.00 C ATOM 320 C LYS A 25 -5.305 2.384 2.298 1.00 0.00 C ATOM 321 O LYS A 25 -5.753 1.679 1.393 1.00 0.00 O ATOM 322 CB LYS A 25 -7.486 2.417 3.547 1.00 0.00 C ATOM 323 CG LYS A 25 -8.230 2.048 4.820 1.00 0.00 C ATOM 324 CD LYS A 25 -9.730 1.971 4.579 1.00 0.00 C ATOM 325 CE LYS A 25 -10.481 1.531 5.827 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.355 2.520 6.934 1.00 0.00 N ATOM 0 H LYS A 25 -4.877 3.150 5.303 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.677 1.453 4.183 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.789 3.418 3.239 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.786 1.734 2.752 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.869 1.088 5.190 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.021 2.787 5.594 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.097 2.946 4.259 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.932 1.272 3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.534 1.390 5.585 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -10.098 0.566 6.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.975 2.241 7.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.369 2.548 7.264 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.633 3.462 6.591 1.00 0.00 H new ATOM 340 N VAL A 26 -4.234 3.150 2.145 1.00 0.00 N ATOM 341 CA VAL A 26 -3.506 3.215 0.883 1.00 0.00 C ATOM 342 C VAL A 26 -2.028 2.958 1.157 1.00 0.00 C ATOM 343 O VAL A 26 -1.462 3.518 2.088 1.00 0.00 O ATOM 344 CB VAL A 26 -3.670 4.582 0.182 1.00 0.00 C ATOM 345 CG1 VAL A 26 -3.015 4.564 -1.192 1.00 0.00 C ATOM 346 CG2 VAL A 26 -5.139 4.963 0.068 1.00 0.00 C ATOM 0 H VAL A 26 -3.847 3.739 2.883 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.917 2.457 0.216 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.171 5.335 0.792 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -3.142 5.536 -1.668 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.952 4.348 -1.085 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.481 3.795 -1.807 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.227 5.929 -0.429 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.667 4.207 -0.513 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.577 5.026 1.064 1.00 0.00 H new ATOM 356 N CYS A 27 -1.412 2.086 0.385 1.00 0.00 N ATOM 357 CA CYS A 27 -0.012 1.755 0.609 1.00 0.00 C ATOM 358 C CYS A 27 0.952 2.662 -0.142 1.00 0.00 C ATOM 359 O CYS A 27 0.778 2.944 -1.330 1.00 0.00 O ATOM 360 CB CYS A 27 0.238 0.298 0.252 1.00 0.00 C ATOM 361 SG CYS A 27 -0.235 -0.843 1.584 1.00 0.00 S ATOM 0 H CYS A 27 -1.849 1.596 -0.396 1.00 0.00 H new ATOM 0 HA CYS A 27 0.185 1.917 1.669 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.321 0.048 -0.650 1.00 0.00 H new ATOM 0 HB3 CYS A 27 1.294 0.161 0.020 1.00 0.00 H new ATOM 366 N TYR A 28 1.988 3.094 0.572 1.00 0.00 N ATOM 367 CA TYR A 28 3.027 3.947 0.014 1.00 0.00 C ATOM 368 C TYR A 28 4.392 3.400 0.406 1.00 0.00 C ATOM 369 O TYR A 28 4.579 2.912 1.523 1.00 0.00 O ATOM 370 CB TYR A 28 2.926 5.395 0.517 1.00 0.00 C ATOM 371 CG TYR A 28 1.594 6.073 0.277 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.514 5.857 1.125 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.426 6.954 -0.784 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.694 6.492 0.916 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.222 7.595 -0.997 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.836 7.359 -0.147 1.00 0.00 C ATOM 377 OH TYR A 28 -2.038 7.994 -0.356 1.00 0.00 O ATOM 0 H TYR A 28 2.129 2.861 1.555 1.00 0.00 H new ATOM 0 HA TYR A 28 2.896 3.950 -1.068 1.00 0.00 H new ATOM 0 HB2 TYR A 28 3.132 5.405 1.587 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.707 5.984 0.036 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.622 5.182 1.961 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.252 7.141 -1.454 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.524 6.310 1.582 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.110 8.278 -1.826 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.970 8.571 -1.145 1.00 0.00 H new ATOM 387 N ARG A 29 5.338 3.499 -0.505 1.00 0.00 N ATOM 388 CA ARG A 29 6.696 3.042 -0.271 1.00 0.00 C ATOM 389 C ARG A 29 7.648 4.169 -0.625 1.00 0.00 C ATOM 390 O ARG A 29 7.678 4.617 -1.770 1.00 0.00 O ATOM 391 CB ARG A 29 7.000 1.804 -1.115 1.00 0.00 C ATOM 392 CG ARG A 29 8.319 1.133 -0.769 1.00 0.00 C ATOM 393 CD ARG A 29 8.569 -0.080 -1.652 1.00 0.00 C ATOM 394 NE ARG A 29 9.742 -0.852 -1.224 1.00 0.00 N ATOM 395 CZ ARG A 29 11.006 -0.430 -1.310 1.00 0.00 C ATOM 396 NH1 ARG A 29 11.288 0.757 -1.842 1.00 0.00 N ATOM 397 NH2 ARG A 29 11.986 -1.207 -0.865 1.00 0.00 N ATOM 0 H ARG A 29 5.188 3.899 -1.431 1.00 0.00 H new ATOM 0 HA ARG A 29 6.817 2.768 0.777 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.192 1.083 -0.989 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.013 2.088 -2.167 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.135 1.846 -0.887 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.311 0.829 0.278 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.689 -0.723 -1.638 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.709 0.247 -2.682 1.00 0.00 H new ATOM 0 HE ARG A 29 9.579 -1.779 -0.832 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.536 1.352 -2.188 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.256 1.071 -1.904 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.771 -2.119 -0.461 1.00 0.00 H new ATOM 0 HH22 ARG A 29 12.954 -0.892 -0.927 1.00 0.00 H new ATOM 411 N ASN A 30 8.392 4.644 0.366 1.00 0.00 N ATOM 412 CA ASN A 30 9.331 5.752 0.178 1.00 0.00 C ATOM 413 C ASN A 30 8.592 7.002 -0.297 1.00 0.00 C ATOM 414 O ASN A 30 9.135 7.813 -1.042 1.00 0.00 O ATOM 415 CB ASN A 30 10.440 5.387 -0.822 1.00 0.00 C ATOM 416 CG ASN A 30 11.389 4.327 -0.298 1.00 0.00 C ATOM 417 OD1 ASN A 30 10.999 3.183 -0.066 1.00 0.00 O ATOM 418 ND2 ASN A 30 12.647 4.697 -0.111 1.00 0.00 N ATOM 0 H ASN A 30 8.365 4.278 1.318 1.00 0.00 H new ATOM 0 HA ASN A 30 9.798 5.955 1.142 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.985 5.033 -1.747 1.00 0.00 H new ATOM 0 HB3 ASN A 30 11.008 6.284 -1.069 1.00 0.00 H new ATOM 0 HD21 ASN A 30 13.330 4.024 0.237 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.933 5.655 -0.315 1.00 0.00 H new TER 425 ASN A 30