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+ -112:sc= 0.305 (180deg=0) USER MOD Set 1.2: A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 180:sc= -0.105 (180deg=-0.105) USER MOD Single : A 7 SER OG : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 86:sc= 1.02 USER MOD Single : A 16 SER OG : rot 107:sc= 0.322 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 27:sc= 0.16 USER MOD Single : A 25 LYS NZ :NH3+ 170:sc= -0.0411 (180deg=-0.203) USER MOD Single : A 30 ASN : amide:sc= -0.1 X(o=-0.1,f=-0.1) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 6.852 6.957 0.785 1.00 0.00 N ATOM 2 CA GLY A 1 5.932 8.051 0.528 1.00 0.00 C ATOM 3 C GLY A 1 5.264 7.981 -0.838 1.00 0.00 C ATOM 4 O GLY A 1 4.346 8.750 -1.120 1.00 0.00 O ATOM 0 H2 GLY A 1 7.269 7.069 1.731 1.00 0.00 H new ATOM 0 HA2 GLY A 1 5.162 8.055 1.299 1.00 0.00 H new ATOM 0 HA3 GLY A 1 6.471 8.995 0.611 1.00 0.00 H new ATOM 8 N ILE A 2 5.714 7.063 -1.683 1.00 0.00 N ATOM 9 CA ILE A 2 5.147 6.914 -3.020 1.00 0.00 C ATOM 10 C ILE A 2 4.086 5.819 -3.037 1.00 0.00 C ATOM 11 O ILE A 2 4.345 4.702 -2.605 1.00 0.00 O ATOM 12 CB ILE A 2 6.247 6.578 -4.054 1.00 0.00 C ATOM 13 CG1 ILE A 2 7.347 7.642 -4.025 1.00 0.00 C ATOM 14 CG2 ILE A 2 5.653 6.460 -5.454 1.00 0.00 C ATOM 15 CD1 ILE A 2 8.519 7.331 -4.931 1.00 0.00 C ATOM 0 H ILE A 2 6.468 6.411 -1.469 1.00 0.00 H new ATOM 0 HA ILE A 2 4.686 7.864 -3.289 1.00 0.00 H new ATOM 0 HB ILE A 2 6.687 5.617 -3.789 1.00 0.00 H new ATOM 0 HG12 ILE A 2 6.920 8.602 -4.315 1.00 0.00 H new ATOM 0 HG13 ILE A 2 7.708 7.750 -3.002 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.444 6.223 -6.166 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.905 5.668 -5.466 1.00 0.00 H new ATOM 0 HG23 ILE A 2 5.186 7.405 -5.732 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.258 8.129 -4.857 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.973 6.387 -4.628 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.172 7.252 -5.961 1.00 0.00 H new ATOM 27 N PRO A 3 2.875 6.120 -3.528 1.00 0.00 N ATOM 28 CA PRO A 3 1.787 5.139 -3.586 1.00 0.00 C ATOM 29 C PRO A 3 2.143 3.928 -4.447 1.00 0.00 C ATOM 30 O PRO A 3 2.504 4.065 -5.614 1.00 0.00 O ATOM 31 CB PRO A 3 0.622 5.918 -4.208 1.00 0.00 C ATOM 32 CG PRO A 3 1.243 7.105 -4.861 1.00 0.00 C ATOM 33 CD PRO A 3 2.470 7.430 -4.058 1.00 0.00 C ATOM 0 HA PRO A 3 1.559 4.732 -2.601 1.00 0.00 H new ATOM 0 HB2 PRO A 3 0.084 5.307 -4.933 1.00 0.00 H new ATOM 0 HB3 PRO A 3 -0.099 6.220 -3.448 1.00 0.00 H new ATOM 0 HG2 PRO A 3 1.502 6.888 -5.897 1.00 0.00 H new ATOM 0 HG3 PRO A 3 0.552 7.948 -4.875 1.00 0.00 H new ATOM 0 HD2 PRO A 3 3.251 7.874 -4.676 1.00 0.00 H new ATOM 0 HD3 PRO A 3 2.253 8.139 -3.259 1.00 0.00 H new ATOM 41 N CYS A 4 2.037 2.741 -3.858 1.00 0.00 N ATOM 42 CA CYS A 4 2.348 1.499 -4.558 1.00 0.00 C ATOM 43 C CYS A 4 1.153 1.022 -5.382 1.00 0.00 C ATOM 44 O CYS A 4 1.145 -0.099 -5.887 1.00 0.00 O ATOM 45 CB CYS A 4 2.750 0.409 -3.554 1.00 0.00 C ATOM 46 SG CYS A 4 4.055 0.916 -2.385 1.00 0.00 S ATOM 0 H CYS A 4 1.736 2.613 -2.892 1.00 0.00 H new ATOM 0 HA CYS A 4 3.181 1.693 -5.233 1.00 0.00 H new ATOM 0 HB2 CYS A 4 1.868 0.108 -2.989 1.00 0.00 H new ATOM 0 HB3 CYS A 4 3.091 -0.468 -4.104 1.00 0.00 H new ATOM 51 N GLY A 5 0.139 1.873 -5.506 1.00 0.00 N ATOM 52 CA GLY A 5 -1.054 1.520 -6.262 1.00 0.00 C ATOM 53 C GLY A 5 -1.990 0.615 -5.482 1.00 0.00 C ATOM 54 O GLY A 5 -3.210 0.770 -5.541 1.00 0.00 O ATOM 0 H GLY A 5 0.121 2.806 -5.095 1.00 0.00 H new ATOM 0 HA2 GLY A 5 -1.584 2.430 -6.543 1.00 0.00 H new ATOM 0 HA3 GLY A 5 -0.760 1.023 -7.187 1.00 0.00 H new ATOM 58 N GLU A 6 -1.413 -0.321 -4.746 1.00 0.00 N ATOM 59 CA GLU A 6 -2.169 -1.260 -3.939 1.00 0.00 C ATOM 60 C GLU A 6 -2.938 -0.509 -2.852 1.00 0.00 C ATOM 61 O GLU A 6 -2.428 0.451 -2.271 1.00 0.00 O ATOM 62 CB GLU A 6 -1.194 -2.278 -3.342 1.00 0.00 C ATOM 63 CG GLU A 6 -1.836 -3.393 -2.540 1.00 0.00 C ATOM 64 CD GLU A 6 -0.818 -4.432 -2.111 1.00 0.00 C ATOM 65 OE1 GLU A 6 0.256 -4.044 -1.601 1.00 0.00 O ATOM 66 OE2 GLU A 6 -1.082 -5.636 -2.273 1.00 0.00 O ATOM 0 H GLU A 6 -0.403 -0.450 -4.693 1.00 0.00 H new ATOM 0 HA GLU A 6 -2.901 -1.790 -4.548 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -0.615 -2.722 -4.152 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -0.490 -1.749 -2.700 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -2.322 -2.974 -1.659 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -2.613 -3.870 -3.137 1.00 0.00 H new ATOM 73 N SER A 7 -4.170 -0.923 -2.591 1.00 0.00 N ATOM 74 CA SER A 7 -4.988 -0.264 -1.585 1.00 0.00 C ATOM 75 C SER A 7 -5.461 -1.263 -0.538 1.00 0.00 C ATOM 76 O SER A 7 -5.899 -2.369 -0.866 1.00 0.00 O ATOM 77 CB SER A 7 -6.193 0.407 -2.229 1.00 0.00 C ATOM 78 OG SER A 7 -5.882 0.884 -3.526 1.00 0.00 O ATOM 0 H SER A 7 -4.622 -1.708 -3.060 1.00 0.00 H new ATOM 0 HA SER A 7 -4.375 0.495 -1.100 1.00 0.00 H new ATOM 0 HB2 SER A 7 -7.019 -0.302 -2.288 1.00 0.00 H new ATOM 0 HB3 SER A 7 -6.528 1.235 -1.605 1.00 0.00 H new ATOM 0 HG SER A 7 -6.674 1.309 -3.917 1.00 0.00 H new ATOM 84 N CYS A 8 -5.382 -0.847 0.716 1.00 0.00 N ATOM 85 CA CYS A 8 -5.792 -1.676 1.846 1.00 0.00 C ATOM 86 C CYS A 8 -7.297 -1.865 1.858 1.00 0.00 C ATOM 87 O CYS A 8 -7.821 -2.776 2.495 1.00 0.00 O ATOM 88 CB CYS A 8 -5.321 -1.046 3.158 1.00 0.00 C ATOM 89 SG CYS A 8 -3.686 -0.244 3.036 1.00 0.00 S ATOM 0 H CYS A 8 -5.033 0.074 0.982 1.00 0.00 H new ATOM 0 HA CYS A 8 -5.329 -2.657 1.741 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -6.055 -0.308 3.482 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -5.282 -1.816 3.928 1.00 0.00 H new ATOM 94 N VAL A 9 -7.976 -0.995 1.132 1.00 0.00 N ATOM 95 CA VAL A 9 -9.428 -1.041 1.017 1.00 0.00 C ATOM 96 C VAL A 9 -9.852 -2.304 0.280 1.00 0.00 C ATOM 97 O VAL A 9 -10.849 -2.936 0.622 1.00 0.00 O ATOM 98 CB VAL A 9 -9.974 0.187 0.256 1.00 0.00 C ATOM 99 CG1 VAL A 9 -11.497 0.189 0.245 1.00 0.00 C ATOM 100 CG2 VAL A 9 -9.443 1.476 0.859 1.00 0.00 C ATOM 0 H VAL A 9 -7.541 -0.237 0.606 1.00 0.00 H new ATOM 0 HA VAL A 9 -9.838 -1.038 2.027 1.00 0.00 H new ATOM 0 HB VAL A 9 -9.627 0.123 -0.775 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -11.856 1.064 -0.297 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -11.858 -0.715 -0.245 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -11.868 0.219 1.269 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -9.841 2.327 0.307 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -9.752 1.544 1.902 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.355 1.483 0.802 1.00 0.00 H new ATOM 110 N TRP A 10 -9.080 -2.657 -0.740 1.00 0.00 N ATOM 111 CA TRP A 10 -9.362 -3.835 -1.539 1.00 0.00 C ATOM 112 C TRP A 10 -8.713 -5.071 -0.927 1.00 0.00 C ATOM 113 O TRP A 10 -9.386 -6.062 -0.653 1.00 0.00 O ATOM 114 CB TRP A 10 -8.857 -3.645 -2.975 1.00 0.00 C ATOM 115 CG TRP A 10 -9.534 -2.536 -3.729 1.00 0.00 C ATOM 116 CD1 TRP A 10 -9.673 -1.234 -3.338 1.00 0.00 C ATOM 117 CD2 TRP A 10 -10.164 -2.636 -5.012 1.00 0.00 C ATOM 118 NE1 TRP A 10 -10.350 -0.522 -4.298 1.00 0.00 N ATOM 119 CE2 TRP A 10 -10.662 -1.361 -5.335 1.00 0.00 C ATOM 120 CE3 TRP A 10 -10.355 -3.683 -5.919 1.00 0.00 C ATOM 121 CZ2 TRP A 10 -11.337 -1.103 -6.527 1.00 0.00 C ATOM 122 CZ3 TRP A 10 -11.024 -3.426 -7.101 1.00 0.00 C ATOM 123 CH2 TRP A 10 -11.509 -2.146 -7.395 1.00 0.00 C ATOM 0 H TRP A 10 -8.251 -2.139 -1.032 1.00 0.00 H new ATOM 0 HA TRP A 10 -10.443 -3.977 -1.557 1.00 0.00 H new ATOM 0 HB2 TRP A 10 -7.785 -3.448 -2.947 1.00 0.00 H new ATOM 0 HB3 TRP A 10 -8.995 -4.577 -3.522 1.00 0.00 H new ATOM 0 HD1 TRP A 10 -9.304 -0.824 -2.409 1.00 0.00 H new ATOM 0 HE1 TRP A 10 -10.583 0.470 -4.247 1.00 0.00 H new ATOM 0 HE3 TRP A 10 -9.987 -4.674 -5.700 1.00 0.00 H new ATOM 0 HZ2 TRP A 10 -11.710 -0.116 -6.757 1.00 0.00 H new ATOM 0 HZ3 TRP A 10 -11.175 -4.227 -7.810 1.00 0.00 H new ATOM 0 HH2 TRP A 10 -12.030 -1.979 -8.326 1.00 0.00 H new ATOM 134 N ILE A 11 -7.397 -5.003 -0.723 1.00 0.00 N ATOM 135 CA ILE A 11 -6.638 -6.117 -0.157 1.00 0.00 C ATOM 136 C ILE A 11 -5.425 -5.582 0.599 1.00 0.00 C ATOM 137 O ILE A 11 -4.748 -4.683 0.105 1.00 0.00 O ATOM 138 CB ILE A 11 -6.142 -7.088 -1.274 1.00 0.00 C ATOM 139 CG1 ILE A 11 -7.319 -7.770 -1.980 1.00 0.00 C ATOM 140 CG2 ILE A 11 -5.194 -8.139 -0.710 1.00 0.00 C ATOM 141 CD1 ILE A 11 -6.912 -8.631 -3.159 1.00 0.00 C ATOM 0 H ILE A 11 -6.832 -4.183 -0.943 1.00 0.00 H new ATOM 0 HA ILE A 11 -7.298 -6.662 0.518 1.00 0.00 H new ATOM 0 HB ILE A 11 -5.600 -6.488 -2.005 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -7.854 -8.388 -1.259 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -8.016 -7.006 -2.324 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -4.866 -8.800 -1.512 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -4.328 -7.647 -0.267 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -5.710 -8.722 0.053 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -7.799 -9.079 -3.606 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -6.404 -8.015 -3.901 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -6.240 -9.419 -2.819 1.00 0.00 H new ATOM 153 N PRO A 12 -5.134 -6.119 1.803 1.00 0.00 N ATOM 154 CA PRO A 12 -3.984 -5.683 2.597 1.00 0.00 C ATOM 155 C PRO A 12 -2.712 -5.663 1.763 1.00 0.00 C ATOM 156 O PRO A 12 -2.515 -6.523 0.908 1.00 0.00 O ATOM 157 CB PRO A 12 -3.870 -6.719 3.717 1.00 0.00 C ATOM 158 CG PRO A 12 -4.873 -7.786 3.406 1.00 0.00 C ATOM 159 CD PRO A 12 -5.889 -7.176 2.479 1.00 0.00 C ATOM 0 HA PRO A 12 -4.116 -4.669 2.975 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -2.863 -7.133 3.762 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -4.072 -6.266 4.688 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -4.391 -8.645 2.939 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -5.349 -8.145 4.318 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.279 -7.908 1.771 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -6.743 -6.775 3.025 1.00 0.00 H new ATOM 167 N CYS A 13 -1.885 -4.657 1.997 1.00 0.00 N ATOM 168 CA CYS A 13 -0.649 -4.473 1.240 1.00 0.00 C ATOM 169 C CYS A 13 0.243 -5.708 1.216 1.00 0.00 C ATOM 170 O CYS A 13 1.052 -5.922 2.120 1.00 0.00 O ATOM 171 CB CYS A 13 0.167 -3.309 1.802 1.00 0.00 C ATOM 172 SG CYS A 13 -0.757 -1.752 1.999 1.00 0.00 S ATOM 0 H CYS A 13 -2.046 -3.947 2.711 1.00 0.00 H new ATOM 0 HA CYS A 13 -0.970 -4.268 0.219 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.570 -3.601 2.772 1.00 0.00 H new ATOM 0 HB3 CYS A 13 1.018 -3.129 1.145 1.00 0.00 H new ATOM 177 N ILE A 14 0.159 -6.473 0.145 1.00 0.00 N ATOM 178 CA ILE A 14 1.024 -7.622 -0.020 1.00 0.00 C ATOM 179 C ILE A 14 2.419 -7.070 -0.261 1.00 0.00 C ATOM 180 O ILE A 14 3.445 -7.627 0.168 1.00 0.00 O ATOM 181 CB ILE A 14 0.589 -8.510 -1.208 1.00 0.00 C ATOM 182 CG1 ILE A 14 -0.873 -8.945 -1.039 1.00 0.00 C ATOM 183 CG2 ILE A 14 1.497 -9.729 -1.324 1.00 0.00 C ATOM 184 CD1 ILE A 14 -1.416 -9.727 -2.216 1.00 0.00 C ATOM 0 H ILE A 14 -0.497 -6.320 -0.621 1.00 0.00 H new ATOM 0 HA ILE A 14 0.981 -8.256 0.865 1.00 0.00 H new ATOM 0 HB ILE A 14 0.675 -7.928 -2.126 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -0.960 -9.554 -0.139 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -1.491 -8.060 -0.886 1.00 0.00 H new ATOM 0 HG21 ILE A 14 1.176 -10.343 -2.166 1.00 0.00 H new ATOM 0 HG22 ILE A 14 2.525 -9.403 -1.484 1.00 0.00 H new ATOM 0 HG23 ILE A 14 1.440 -10.314 -0.406 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -2.454 -10.000 -2.024 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -1.362 -9.114 -3.116 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -0.823 -10.631 -2.357 1.00 0.00 H new ATOM 196 N SER A 15 2.421 -5.910 -0.916 1.00 0.00 N ATOM 197 CA SER A 15 3.630 -5.180 -1.224 1.00 0.00 C ATOM 198 C SER A 15 4.370 -4.762 0.043 1.00 0.00 C ATOM 199 O SER A 15 5.461 -4.200 -0.037 1.00 0.00 O ATOM 200 CB SER A 15 3.306 -3.951 -2.056 1.00 0.00 C ATOM 201 OG SER A 15 2.469 -4.277 -3.148 1.00 0.00 O ATOM 0 H SER A 15 1.571 -5.454 -1.247 1.00 0.00 H new ATOM 0 HA SER A 15 4.279 -5.845 -1.794 1.00 0.00 H new ATOM 0 HB2 SER A 15 2.817 -3.204 -1.430 1.00 0.00 H new ATOM 0 HB3 SER A 15 4.230 -3.504 -2.424 1.00 0.00 H new ATOM 0 HG SER A 15 1.532 -4.254 -2.860 1.00 0.00 H new ATOM 207 N SER A 16 3.800 -5.056 1.213 1.00 0.00 N ATOM 208 CA SER A 16 4.469 -4.739 2.465 1.00 0.00 C ATOM 209 C SER A 16 5.819 -5.437 2.475 1.00 0.00 C ATOM 210 O SER A 16 6.810 -4.890 2.954 1.00 0.00 O ATOM 211 CB SER A 16 3.645 -5.179 3.679 1.00 0.00 C ATOM 212 OG SER A 16 2.411 -4.489 3.740 1.00 0.00 O ATOM 0 H SER A 16 2.890 -5.506 1.315 1.00 0.00 H new ATOM 0 HA SER A 16 4.592 -3.658 2.534 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.462 -6.252 3.627 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.212 -4.996 4.592 1.00 0.00 H new ATOM 0 HG SER A 16 1.684 -5.096 3.489 1.00 0.00 H new ATOM 218 N ALA A 17 5.855 -6.639 1.890 1.00 0.00 N ATOM 219 CA ALA A 17 7.094 -7.405 1.792 1.00 0.00 C ATOM 220 C ALA A 17 8.112 -6.659 0.933 1.00 0.00 C ATOM 221 O ALA A 17 9.321 -6.809 1.096 1.00 0.00 O ATOM 222 CB ALA A 17 6.820 -8.788 1.222 1.00 0.00 C ATOM 0 H ALA A 17 5.042 -7.098 1.480 1.00 0.00 H new ATOM 0 HA ALA A 17 7.510 -7.524 2.792 1.00 0.00 H new ATOM 0 HB1 ALA A 17 7.754 -9.346 1.156 1.00 0.00 H new ATOM 0 HB2 ALA A 17 6.126 -9.319 1.873 1.00 0.00 H new ATOM 0 HB3 ALA A 17 6.383 -8.692 0.228 1.00 0.00 H new ATOM 228 N ILE A 18 7.594 -5.851 0.021 1.00 0.00 N ATOM 229 CA ILE A 18 8.414 -5.053 -0.883 1.00 0.00 C ATOM 230 C ILE A 18 8.894 -3.785 -0.188 1.00 0.00 C ATOM 231 O ILE A 18 9.854 -3.138 -0.620 1.00 0.00 O ATOM 232 CB ILE A 18 7.627 -4.651 -2.155 1.00 0.00 C ATOM 233 CG1 ILE A 18 6.748 -5.807 -2.645 1.00 0.00 C ATOM 234 CG2 ILE A 18 8.578 -4.199 -3.257 1.00 0.00 C ATOM 235 CD1 ILE A 18 7.525 -7.012 -3.142 1.00 0.00 C ATOM 0 H ILE A 18 6.591 -5.728 -0.115 1.00 0.00 H new ATOM 0 HA ILE A 18 9.267 -5.668 -1.171 1.00 0.00 H new ATOM 0 HB ILE A 18 6.976 -3.815 -1.897 1.00 0.00 H new ATOM 0 HG12 ILE A 18 6.094 -6.121 -1.832 1.00 0.00 H new ATOM 0 HG13 ILE A 18 6.107 -5.446 -3.449 1.00 0.00 H new ATOM 0 HG21 ILE A 18 8.004 -3.921 -4.141 1.00 0.00 H new ATOM 0 HG22 ILE A 18 9.152 -3.339 -2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.258 -5.013 -3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 18 6.829 -7.784 -3.470 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.159 -6.717 -3.978 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.146 -7.402 -2.336 1.00 0.00 H new ATOM 247 N GLY A 19 8.211 -3.433 0.883 1.00 0.00 N ATOM 248 CA GLY A 19 8.555 -2.243 1.631 1.00 0.00 C ATOM 249 C GLY A 19 7.413 -1.246 1.678 1.00 0.00 C ATOM 250 O GLY A 19 7.546 -0.166 2.251 1.00 0.00 O ATOM 0 H GLY A 19 7.416 -3.954 1.253 1.00 0.00 H new ATOM 0 HA2 GLY A 19 8.833 -2.522 2.647 1.00 0.00 H new ATOM 0 HA3 GLY A 19 9.428 -1.772 1.180 1.00 0.00 H new ATOM 254 N CYS A 20 6.284 -1.605 1.077 1.00 0.00 N ATOM 255 CA CYS A 20 5.119 -0.729 1.073 1.00 0.00 C ATOM 256 C CYS A 20 4.382 -0.833 2.402 1.00 0.00 C ATOM 257 O CYS A 20 4.224 -1.918 2.950 1.00 0.00 O ATOM 258 CB CYS A 20 4.171 -1.073 -0.081 1.00 0.00 C ATOM 259 SG CYS A 20 4.884 -0.827 -1.742 1.00 0.00 S ATOM 0 H CYS A 20 6.151 -2.491 0.589 1.00 0.00 H new ATOM 0 HA CYS A 20 5.466 0.295 0.933 1.00 0.00 H new ATOM 0 HB2 CYS A 20 3.861 -2.113 0.017 1.00 0.00 H new ATOM 0 HB3 CYS A 20 3.272 -0.463 0.009 1.00 0.00 H new ATOM 264 N SER A 21 3.938 0.293 2.918 1.00 0.00 N ATOM 265 CA SER A 21 3.227 0.329 4.180 1.00 0.00 C ATOM 266 C SER A 21 1.843 0.941 3.988 1.00 0.00 C ATOM 267 O SER A 21 1.668 1.856 3.179 1.00 0.00 O ATOM 268 CB SER A 21 4.047 1.112 5.206 1.00 0.00 C ATOM 269 OG SER A 21 4.502 2.342 4.664 1.00 0.00 O ATOM 0 H SER A 21 4.058 1.205 2.478 1.00 0.00 H new ATOM 0 HA SER A 21 3.090 -0.686 4.552 1.00 0.00 H new ATOM 0 HB2 SER A 21 3.441 1.303 6.091 1.00 0.00 H new ATOM 0 HB3 SER A 21 4.900 0.514 5.527 1.00 0.00 H new ATOM 0 HG SER A 21 5.022 2.825 5.340 1.00 0.00 H new ATOM 275 N CYS A 22 0.859 0.417 4.709 1.00 0.00 N ATOM 276 CA CYS A 22 -0.508 0.905 4.594 1.00 0.00 C ATOM 277 C CYS A 22 -0.685 2.230 5.329 1.00 0.00 C ATOM 278 O CYS A 22 -0.487 2.317 6.541 1.00 0.00 O ATOM 279 CB CYS A 22 -1.501 -0.130 5.141 1.00 0.00 C ATOM 280 SG CYS A 22 -3.254 0.336 4.933 1.00 0.00 S ATOM 0 H CYS A 22 0.982 -0.344 5.377 1.00 0.00 H new ATOM 0 HA CYS A 22 -0.711 1.068 3.535 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -1.328 -1.083 4.641 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -1.301 -0.285 6.201 1.00 0.00 H new ATOM 285 N LYS A 23 -1.081 3.249 4.584 1.00 0.00 N ATOM 286 CA LYS A 23 -1.320 4.570 5.133 1.00 0.00 C ATOM 287 C LYS A 23 -2.630 5.093 4.565 1.00 0.00 C ATOM 288 O LYS A 23 -2.808 5.116 3.349 1.00 0.00 O ATOM 289 CB LYS A 23 -0.180 5.528 4.771 1.00 0.00 C ATOM 290 CG LYS A 23 -0.268 6.874 5.477 1.00 0.00 C ATOM 291 CD LYS A 23 0.246 8.007 4.599 1.00 0.00 C ATOM 292 CE LYS A 23 -0.710 8.292 3.451 1.00 0.00 C ATOM 293 NZ LYS A 23 -0.218 9.372 2.551 1.00 0.00 N ATOM 0 H LYS A 23 -1.246 3.181 3.580 1.00 0.00 H new ATOM 0 HA LYS A 23 -1.372 4.506 6.220 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.771 5.058 5.020 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -0.182 5.691 3.693 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -1.303 7.071 5.756 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.310 6.839 6.400 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.374 8.907 5.201 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.227 7.746 4.202 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.858 7.381 2.872 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.682 8.575 3.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.831 10.207 2.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.755 9.627 2.814 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.234 9.038 1.566 1.00 0.00 H new ATOM 307 N SER A 24 -3.545 5.488 5.445 1.00 0.00 N ATOM 308 CA SER A 24 -4.863 5.995 5.047 1.00 0.00 C ATOM 309 C SER A 24 -5.565 5.028 4.079 1.00 0.00 C ATOM 310 O SER A 24 -6.219 5.447 3.127 1.00 0.00 O ATOM 311 CB SER A 24 -4.766 7.417 4.453 1.00 0.00 C ATOM 312 OG SER A 24 -3.741 7.525 3.478 1.00 0.00 O ATOM 0 H SER A 24 -3.398 5.467 6.454 1.00 0.00 H new ATOM 0 HA SER A 24 -5.474 6.060 5.947 1.00 0.00 H new ATOM 0 HB2 SER A 24 -5.722 7.686 4.003 1.00 0.00 H new ATOM 0 HB3 SER A 24 -4.578 8.131 5.255 1.00 0.00 H new ATOM 0 HG SER A 24 -3.591 6.650 3.063 1.00 0.00 H new ATOM 318 N LYS A 25 -5.421 3.729 4.363 1.00 0.00 N ATOM 319 CA LYS A 25 -6.023 2.650 3.567 1.00 0.00 C ATOM 320 C LYS A 25 -5.384 2.511 2.181 1.00 0.00 C ATOM 321 O LYS A 25 -5.944 1.857 1.298 1.00 0.00 O ATOM 322 CB LYS A 25 -7.543 2.834 3.417 1.00 0.00 C ATOM 323 CG LYS A 25 -8.343 2.617 4.697 1.00 0.00 C ATOM 324 CD LYS A 25 -8.409 3.872 5.558 1.00 0.00 C ATOM 325 CE LYS A 25 -9.104 5.019 4.835 1.00 0.00 C ATOM 326 NZ LYS A 25 -10.496 4.671 4.437 1.00 0.00 N ATOM 0 H LYS A 25 -4.879 3.392 5.159 1.00 0.00 H new ATOM 0 HA LYS A 25 -5.829 1.732 4.121 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -7.738 3.841 3.050 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.905 2.142 2.657 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -9.354 2.301 4.441 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.892 1.808 5.272 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -8.941 3.650 6.483 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -7.400 4.176 5.835 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.121 5.896 5.481 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -8.531 5.288 3.948 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.986 5.526 4.104 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -10.473 3.965 3.673 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.003 4.279 5.256 1.00 0.00 H new ATOM 340 N VAL A 26 -4.210 3.097 1.998 1.00 0.00 N ATOM 341 CA VAL A 26 -3.500 3.010 0.725 1.00 0.00 C ATOM 342 C VAL A 26 -2.044 2.622 0.976 1.00 0.00 C ATOM 343 O VAL A 26 -1.437 3.073 1.942 1.00 0.00 O ATOM 344 CB VAL A 26 -3.557 4.342 -0.063 1.00 0.00 C ATOM 345 CG1 VAL A 26 -2.894 4.198 -1.426 1.00 0.00 C ATOM 346 CG2 VAL A 26 -4.993 4.821 -0.223 1.00 0.00 C ATOM 0 H VAL A 26 -3.726 3.639 2.714 1.00 0.00 H new ATOM 0 HA VAL A 26 -3.992 2.248 0.121 1.00 0.00 H new ATOM 0 HB VAL A 26 -3.007 5.089 0.510 1.00 0.00 H new ATOM 0 HG11 VAL A 26 -2.948 5.147 -1.959 1.00 0.00 H new ATOM 0 HG12 VAL A 26 -1.850 3.914 -1.295 1.00 0.00 H new ATOM 0 HG13 VAL A 26 -3.409 3.429 -2.002 1.00 0.00 H new ATOM 0 HG21 VAL A 26 -5.004 5.758 -0.780 1.00 0.00 H new ATOM 0 HG22 VAL A 26 -5.569 4.070 -0.764 1.00 0.00 H new ATOM 0 HG23 VAL A 26 -5.436 4.978 0.761 1.00 0.00 H new ATOM 356 N CYS A 27 -1.503 1.770 0.129 1.00 0.00 N ATOM 357 CA CYS A 27 -0.131 1.301 0.276 1.00 0.00 C ATOM 358 C CYS A 27 0.878 2.304 -0.299 1.00 0.00 C ATOM 359 O CYS A 27 0.749 2.733 -1.446 1.00 0.00 O ATOM 360 CB CYS A 27 -0.002 -0.050 -0.428 1.00 0.00 C ATOM 361 SG CYS A 27 -1.265 -1.260 0.098 1.00 0.00 S ATOM 0 H CYS A 27 -1.994 1.383 -0.677 1.00 0.00 H new ATOM 0 HA CYS A 27 0.095 1.197 1.337 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -0.078 0.100 -1.505 1.00 0.00 H new ATOM 0 HB3 CYS A 27 0.989 -0.461 -0.233 1.00 0.00 H new ATOM 366 N TYR A 28 1.885 2.666 0.499 1.00 0.00 N ATOM 367 CA TYR A 28 2.924 3.602 0.061 1.00 0.00 C ATOM 368 C TYR A 28 4.309 3.064 0.383 1.00 0.00 C ATOM 369 O TYR A 28 4.526 2.456 1.427 1.00 0.00 O ATOM 370 CB TYR A 28 2.812 4.971 0.741 1.00 0.00 C ATOM 371 CG TYR A 28 1.547 5.748 0.462 1.00 0.00 C ATOM 372 CD1 TYR A 28 0.353 5.427 1.086 1.00 0.00 C ATOM 373 CD2 TYR A 28 1.563 6.830 -0.408 1.00 0.00 C ATOM 374 CE1 TYR A 28 -0.791 6.161 0.853 1.00 0.00 C ATOM 375 CE2 TYR A 28 0.422 7.566 -0.652 1.00 0.00 C ATOM 376 CZ TYR A 28 -0.751 7.227 -0.017 1.00 0.00 C ATOM 377 OH TYR A 28 -1.885 7.972 -0.238 1.00 0.00 O ATOM 0 H TYR A 28 2.003 2.325 1.453 1.00 0.00 H new ATOM 0 HA TYR A 28 2.779 3.714 -1.013 1.00 0.00 H new ATOM 0 HB2 TYR A 28 2.896 4.827 1.818 1.00 0.00 H new ATOM 0 HB3 TYR A 28 3.663 5.578 0.433 1.00 0.00 H new ATOM 0 HD1 TYR A 28 0.317 4.589 1.766 1.00 0.00 H new ATOM 0 HD2 TYR A 28 2.485 7.100 -0.902 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -1.714 5.901 1.351 1.00 0.00 H new ATOM 0 HE2 TYR A 28 0.449 8.401 -1.336 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.687 8.688 -0.878 1.00 0.00 H new ATOM 387 N ARG A 29 5.250 3.336 -0.494 1.00 0.00 N ATOM 388 CA ARG A 29 6.628 2.934 -0.302 1.00 0.00 C ATOM 389 C ARG A 29 7.494 4.170 -0.439 1.00 0.00 C ATOM 390 O ARG A 29 7.551 4.774 -1.509 1.00 0.00 O ATOM 391 CB ARG A 29 7.042 1.878 -1.327 1.00 0.00 C ATOM 392 CG ARG A 29 8.381 1.228 -1.028 1.00 0.00 C ATOM 393 CD ARG A 29 8.706 0.137 -2.036 1.00 0.00 C ATOM 394 NE ARG A 29 9.893 -0.634 -1.655 1.00 0.00 N ATOM 395 CZ ARG A 29 11.142 -0.169 -1.672 1.00 0.00 C ATOM 396 NH1 ARG A 29 11.400 1.061 -2.110 1.00 0.00 N ATOM 397 NH2 ARG A 29 12.136 -0.950 -1.265 1.00 0.00 N ATOM 0 H ARG A 29 5.082 3.843 -1.363 1.00 0.00 H new ATOM 0 HA ARG A 29 6.749 2.489 0.686 1.00 0.00 H new ATOM 0 HB2 ARG A 29 6.275 1.105 -1.369 1.00 0.00 H new ATOM 0 HB3 ARG A 29 7.084 2.339 -2.314 1.00 0.00 H new ATOM 0 HG2 ARG A 29 9.166 1.984 -1.043 1.00 0.00 H new ATOM 0 HG3 ARG A 29 8.365 0.805 -0.024 1.00 0.00 H new ATOM 0 HD2 ARG A 29 7.853 -0.535 -2.129 1.00 0.00 H new ATOM 0 HD3 ARG A 29 8.866 0.586 -3.016 1.00 0.00 H new ATOM 0 HE ARG A 29 9.753 -1.599 -1.354 1.00 0.00 H new ATOM 0 HH11 ARG A 29 10.639 1.656 -2.436 1.00 0.00 H new ATOM 0 HH12 ARG A 29 12.359 1.408 -2.119 1.00 0.00 H new ATOM 0 HH21 ARG A 29 11.941 -1.898 -0.943 1.00 0.00 H new ATOM 0 HH22 ARG A 29 13.095 -0.602 -1.275 1.00 0.00 H new ATOM 411 N ASN A 30 8.126 4.566 0.659 1.00 0.00 N ATOM 412 CA ASN A 30 8.961 5.764 0.682 1.00 0.00 C ATOM 413 C ASN A 30 8.108 6.988 0.337 1.00 0.00 C ATOM 414 O ASN A 30 8.561 7.924 -0.314 1.00 0.00 O ATOM 415 CB ASN A 30 10.140 5.630 -0.294 1.00 0.00 C ATOM 416 CG ASN A 30 11.231 6.656 -0.042 1.00 0.00 C ATOM 417 OD1 ASN A 30 11.842 6.676 1.023 1.00 0.00 O ATOM 418 ND2 ASN A 30 11.483 7.513 -1.019 1.00 0.00 N ATOM 0 H ASN A 30 8.076 4.073 1.551 1.00 0.00 H new ATOM 0 HA ASN A 30 9.374 5.888 1.683 1.00 0.00 H new ATOM 0 HB2 ASN A 30 10.563 4.629 -0.211 1.00 0.00 H new ATOM 0 HB3 ASN A 30 9.775 5.738 -1.315 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.207 8.222 -0.901 1.00 0.00 H new ATOM 0 HD22 ASN A 30 10.954 7.464 -1.889 1.00 0.00 H new TER 425 ASN A 30