USER MOD reduce.3.24.130724 H: found=0, std=0, add=226, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 226 hydrogens (6 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 PCA H1 : A 1 PCA N : cyclic :(NH2R) USER MOD NoAdj-H: A 1 PCA H3 : A 1 PCA N : cyclic :(NH2R) USER MOD Single : A 1 PCA N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 15 ASN :FLIP amide:sc= -0.178 F(o=-1,f=-0.18) USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0562 USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- HETATM 1 N PCA A 1 6.187 -13.834 4.756 1.00 0.00 N HETATM 2 CA PCA A 1 6.200 -12.623 3.937 1.00 0.00 C HETATM 3 CB PCA A 1 4.803 -12.676 3.296 1.00 0.00 C HETATM 4 CG PCA A 1 4.073 -13.839 3.755 1.00 0.00 C HETATM 5 CD PCA A 1 5.041 -14.552 4.699 1.00 0.00 C HETATM 6 OE PCA A 1 4.796 -15.601 5.296 1.00 0.00 O HETATM 7 C PCA A 1 6.383 -11.359 4.775 1.00 0.00 C HETATM 8 O PCA A 1 6.055 -11.340 5.965 1.00 0.00 O HETATM 0 H2 PCA A 1 6.060 -14.665 4.144 1.00 0.00 H new HETATM 0 HA PCA A 1 7.023 -12.587 3.223 1.00 0.00 H new HETATM 0 HB2 PCA A 1 4.249 -11.771 3.545 1.00 0.00 H new HETATM 0 HB3 PCA A 1 4.896 -12.704 2.210 1.00 0.00 H new HETATM 0 HG2 PCA A 1 3.155 -13.554 4.269 1.00 0.00 H new HETATM 0 HG3 PCA A 1 3.786 -14.481 2.922 1.00 0.00 H new ATOM 15 N ASP A 2 6.908 -10.310 4.135 1.00 0.00 N ATOM 16 CA ASP A 2 7.144 -9.030 4.796 1.00 0.00 C ATOM 17 C ASP A 2 6.289 -7.937 4.156 1.00 0.00 C ATOM 18 O ASP A 2 6.633 -7.385 3.103 1.00 0.00 O ATOM 19 CB ASP A 2 8.634 -8.658 4.743 1.00 0.00 C ATOM 20 CG ASP A 2 9.490 -9.548 5.624 1.00 0.00 C ATOM 21 OD1 ASP A 2 9.679 -9.203 6.811 1.00 0.00 O ATOM 22 OD2 ASP A 2 9.970 -10.589 5.129 1.00 0.00 O ATOM 0 H ASP A 2 7.178 -10.327 3.152 1.00 0.00 H new ATOM 0 HA ASP A 2 6.857 -9.123 5.843 1.00 0.00 H new ATOM 0 HB2 ASP A 2 8.985 -8.727 3.713 1.00 0.00 H new ATOM 0 HB3 ASP A 2 8.757 -7.620 5.053 1.00 0.00 H new ATOM 27 N CYS A 3 5.154 -7.652 4.800 1.00 0.00 N ATOM 28 CA CYS A 3 4.213 -6.634 4.333 1.00 0.00 C ATOM 29 C CYS A 3 4.610 -5.227 4.813 1.00 0.00 C ATOM 30 O CYS A 3 5.163 -5.080 5.907 1.00 0.00 O ATOM 31 CB CYS A 3 2.799 -6.968 4.807 1.00 0.00 C ATOM 32 SG CYS A 3 2.638 -7.129 6.613 1.00 0.00 S ATOM 0 H CYS A 3 4.863 -8.120 5.658 1.00 0.00 H new ATOM 0 HA CYS A 3 4.241 -6.634 3.243 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.118 -6.191 4.460 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.482 -7.901 4.340 1.00 0.00 H new ATOM 37 N PRO A 4 4.328 -4.172 3.992 1.00 0.00 N ATOM 38 CA PRO A 4 4.660 -2.765 4.328 1.00 0.00 C ATOM 39 C PRO A 4 3.817 -2.181 5.474 1.00 0.00 C ATOM 40 O PRO A 4 2.821 -2.780 5.892 1.00 0.00 O ATOM 41 CB PRO A 4 4.353 -2.020 3.019 1.00 0.00 C ATOM 42 CG PRO A 4 3.322 -2.850 2.336 1.00 0.00 C ATOM 43 CD PRO A 4 3.681 -4.269 2.658 1.00 0.00 C ATOM 0 HA PRO A 4 5.688 -2.677 4.680 1.00 0.00 H new ATOM 0 HB2 PRO A 4 3.983 -1.014 3.215 1.00 0.00 H new ATOM 0 HB3 PRO A 4 5.247 -1.917 2.404 1.00 0.00 H new ATOM 0 HG2 PRO A 4 2.321 -2.607 2.693 1.00 0.00 H new ATOM 0 HG3 PRO A 4 3.327 -2.677 1.260 1.00 0.00 H new ATOM 0 HD2 PRO A 4 2.799 -4.909 2.686 1.00 0.00 H new ATOM 0 HD3 PRO A 4 4.357 -4.690 1.914 1.00 0.00 H new ATOM 51 N GLY A 5 4.238 -1.008 5.965 1.00 0.00 N ATOM 52 CA GLY A 5 3.528 -0.321 7.036 1.00 0.00 C ATOM 53 C GLY A 5 2.905 0.978 6.554 1.00 0.00 C ATOM 54 O GLY A 5 2.678 1.143 5.353 1.00 0.00 O ATOM 0 H GLY A 5 5.069 -0.519 5.632 1.00 0.00 H new ATOM 0 HA2 GLY A 5 2.750 -0.973 7.433 1.00 0.00 H new ATOM 0 HA3 GLY A 5 4.217 -0.112 7.854 1.00 0.00 H new ATOM 58 N GLU A 6 2.640 1.904 7.487 1.00 0.00 N ATOM 59 CA GLU A 6 2.041 3.207 7.155 1.00 0.00 C ATOM 60 C GLU A 6 3.095 4.168 6.589 1.00 0.00 C ATOM 61 O GLU A 6 4.108 4.450 7.240 1.00 0.00 O ATOM 62 CB GLU A 6 1.368 3.811 8.401 1.00 0.00 C ATOM 63 CG GLU A 6 0.476 5.020 8.119 1.00 0.00 C ATOM 64 CD GLU A 6 -0.160 5.581 9.377 1.00 0.00 C ATOM 65 OE1 GLU A 6 -1.192 5.035 9.817 1.00 0.00 O ATOM 66 OE2 GLU A 6 0.378 6.567 9.923 1.00 0.00 O ATOM 0 H GLU A 6 2.831 1.775 8.481 1.00 0.00 H new ATOM 0 HA GLU A 6 1.283 3.053 6.387 1.00 0.00 H new ATOM 0 HB2 GLU A 6 0.769 3.039 8.885 1.00 0.00 H new ATOM 0 HB3 GLU A 6 2.142 4.105 9.110 1.00 0.00 H new ATOM 0 HG2 GLU A 6 1.067 5.799 7.637 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -0.307 4.733 7.417 1.00 0.00 H new ATOM 73 N GLY A 7 2.839 4.656 5.367 1.00 0.00 N ATOM 74 CA GLY A 7 3.753 5.584 4.708 1.00 0.00 C ATOM 75 C GLY A 7 4.781 4.885 3.830 1.00 0.00 C ATOM 76 O GLY A 7 5.905 5.372 3.680 1.00 0.00 O ATOM 0 H GLY A 7 2.009 4.422 4.822 1.00 0.00 H new ATOM 0 HA2 GLY A 7 3.177 6.281 4.099 1.00 0.00 H new ATOM 0 HA3 GLY A 7 4.271 6.174 5.464 1.00 0.00 H new ATOM 80 N GLU A 8 4.387 3.745 3.252 1.00 0.00 N ATOM 81 CA GLU A 8 5.262 2.962 2.381 1.00 0.00 C ATOM 82 C GLU A 8 4.548 2.645 1.063 1.00 0.00 C ATOM 83 O GLU A 8 3.323 2.781 0.966 1.00 0.00 O ATOM 84 CB GLU A 8 5.684 1.668 3.097 1.00 0.00 C ATOM 85 CG GLU A 8 7.115 1.221 2.807 1.00 0.00 C ATOM 86 CD GLU A 8 7.225 0.349 1.569 1.00 0.00 C ATOM 87 OE1 GLU A 8 6.845 -0.838 1.644 1.00 0.00 O ATOM 88 OE2 GLU A 8 7.691 0.856 0.527 1.00 0.00 O ATOM 0 H GLU A 8 3.458 3.343 3.375 1.00 0.00 H new ATOM 0 HA GLU A 8 6.156 3.542 2.153 1.00 0.00 H new ATOM 0 HB2 GLU A 8 5.572 1.810 4.172 1.00 0.00 H new ATOM 0 HB3 GLU A 8 5.002 0.869 2.808 1.00 0.00 H new ATOM 0 HG2 GLU A 8 7.746 2.101 2.682 1.00 0.00 H new ATOM 0 HG3 GLU A 8 7.500 0.672 3.667 1.00 0.00 H new ATOM 95 N GLN A 9 5.319 2.214 0.055 1.00 0.00 N ATOM 96 CA GLN A 9 4.774 1.885 -1.267 1.00 0.00 C ATOM 97 C GLN A 9 4.134 0.491 -1.285 1.00 0.00 C ATOM 98 O GLN A 9 4.718 -0.481 -0.798 1.00 0.00 O ATOM 99 CB GLN A 9 5.881 1.973 -2.329 1.00 0.00 C ATOM 100 CG GLN A 9 5.365 2.111 -3.757 1.00 0.00 C ATOM 101 CD GLN A 9 6.484 2.182 -4.777 1.00 0.00 C ATOM 102 OE1 GLN A 9 6.934 1.161 -5.297 1.00 0.00 O ATOM 103 NE2 GLN A 9 6.938 3.395 -5.071 1.00 0.00 N ATOM 0 H GLN A 9 6.328 2.085 0.132 1.00 0.00 H new ATOM 0 HA GLN A 9 3.994 2.611 -1.496 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.521 2.826 -2.101 1.00 0.00 H new ATOM 0 HB3 GLN A 9 6.504 1.081 -2.264 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.720 1.264 -3.990 1.00 0.00 H new ATOM 0 HG3 GLN A 9 4.752 3.009 -3.833 1.00 0.00 H new ATOM 0 HE21 GLN A 9 6.536 4.214 -4.616 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.689 3.507 -5.752 1.00 0.00 H new ATOM 112 N CYS A 10 2.926 0.427 -1.853 1.00 0.00 N ATOM 113 CA CYS A 10 2.174 -0.819 -1.971 1.00 0.00 C ATOM 114 C CYS A 10 1.798 -1.074 -3.427 1.00 0.00 C ATOM 115 O CYS A 10 1.170 -0.226 -4.068 1.00 0.00 O ATOM 116 CB CYS A 10 0.914 -0.767 -1.100 1.00 0.00 C ATOM 117 SG CYS A 10 -0.029 0.789 -1.245 1.00 0.00 S ATOM 0 H CYS A 10 2.445 1.238 -2.242 1.00 0.00 H new ATOM 0 HA CYS A 10 2.804 -1.638 -1.624 1.00 0.00 H new ATOM 0 HB2 CYS A 10 0.264 -1.599 -1.370 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.200 -0.910 -0.058 1.00 0.00 H new ATOM 122 N ASP A 11 2.183 -2.245 -3.942 1.00 0.00 N ATOM 123 CA ASP A 11 1.894 -2.607 -5.334 1.00 0.00 C ATOM 124 C ASP A 11 0.725 -3.591 -5.425 1.00 0.00 C ATOM 125 O ASP A 11 0.430 -4.312 -4.468 1.00 0.00 O ATOM 126 CB ASP A 11 3.148 -3.168 -6.042 1.00 0.00 C ATOM 127 CG ASP A 11 3.830 -4.306 -5.296 1.00 0.00 C ATOM 128 OD1 ASP A 11 3.236 -5.401 -5.213 1.00 0.00 O ATOM 129 OD2 ASP A 11 4.958 -4.099 -4.805 1.00 0.00 O ATOM 0 H ASP A 11 2.694 -2.957 -3.419 1.00 0.00 H new ATOM 0 HA ASP A 11 1.600 -1.694 -5.852 1.00 0.00 H new ATOM 0 HB2 ASP A 11 2.865 -3.518 -7.035 1.00 0.00 H new ATOM 0 HB3 ASP A 11 3.865 -2.359 -6.182 1.00 0.00 H new ATOM 134 N VAL A 12 0.073 -3.605 -6.595 1.00 0.00 N ATOM 135 CA VAL A 12 -1.080 -4.483 -6.854 1.00 0.00 C ATOM 136 C VAL A 12 -0.647 -5.886 -7.332 1.00 0.00 C ATOM 137 O VAL A 12 -1.465 -6.649 -7.861 1.00 0.00 O ATOM 138 CB VAL A 12 -2.068 -3.848 -7.888 1.00 0.00 C ATOM 139 CG1 VAL A 12 -2.861 -2.719 -7.247 1.00 0.00 C ATOM 140 CG2 VAL A 12 -1.351 -3.340 -9.144 1.00 0.00 C ATOM 0 H VAL A 12 0.326 -3.012 -7.386 1.00 0.00 H new ATOM 0 HA VAL A 12 -1.598 -4.595 -5.902 1.00 0.00 H new ATOM 0 HB VAL A 12 -2.752 -4.638 -8.199 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -3.542 -2.290 -7.982 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -3.433 -3.109 -6.405 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -2.176 -1.948 -6.894 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -2.080 -2.909 -9.830 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -0.622 -2.580 -8.864 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -0.840 -4.170 -9.632 1.00 0.00 H new ATOM 150 N GLU A 13 0.632 -6.222 -7.118 1.00 0.00 N ATOM 151 CA GLU A 13 1.174 -7.517 -7.531 1.00 0.00 C ATOM 152 C GLU A 13 1.253 -8.499 -6.359 1.00 0.00 C ATOM 153 O GLU A 13 0.559 -9.519 -6.366 1.00 0.00 O ATOM 154 CB GLU A 13 2.556 -7.346 -8.182 1.00 0.00 C ATOM 155 CG GLU A 13 2.510 -6.739 -9.576 1.00 0.00 C ATOM 156 CD GLU A 13 3.889 -6.584 -10.190 1.00 0.00 C ATOM 157 OE1 GLU A 13 4.509 -5.517 -9.993 1.00 0.00 O ATOM 158 OE2 GLU A 13 4.347 -7.528 -10.866 1.00 0.00 O ATOM 0 H GLU A 13 1.309 -5.612 -6.660 1.00 0.00 H new ATOM 0 HA GLU A 13 0.489 -7.936 -8.268 1.00 0.00 H new ATOM 0 HB2 GLU A 13 3.173 -6.715 -7.542 1.00 0.00 H new ATOM 0 HB3 GLU A 13 3.044 -8.319 -8.236 1.00 0.00 H new ATOM 0 HG2 GLU A 13 1.897 -7.368 -10.222 1.00 0.00 H new ATOM 0 HG3 GLU A 13 2.026 -5.764 -9.528 1.00 0.00 H new ATOM 165 N PHE A 14 2.098 -8.193 -5.354 1.00 0.00 N ATOM 166 CA PHE A 14 2.270 -9.075 -4.190 1.00 0.00 C ATOM 167 C PHE A 14 2.661 -8.306 -2.915 1.00 0.00 C ATOM 168 O PHE A 14 2.853 -8.921 -1.858 1.00 0.00 O ATOM 169 CB PHE A 14 3.336 -10.143 -4.495 1.00 0.00 C ATOM 170 CG PHE A 14 3.094 -11.455 -3.806 1.00 0.00 C ATOM 171 CD1 PHE A 14 2.299 -12.423 -4.395 1.00 0.00 C ATOM 172 CD2 PHE A 14 3.660 -11.717 -2.570 1.00 0.00 C ATOM 173 CE1 PHE A 14 2.072 -13.632 -3.763 1.00 0.00 C ATOM 174 CE2 PHE A 14 3.438 -12.922 -1.932 1.00 0.00 C ATOM 175 CZ PHE A 14 2.642 -13.881 -2.528 1.00 0.00 C ATOM 0 H PHE A 14 2.667 -7.347 -5.328 1.00 0.00 H new ATOM 0 HA PHE A 14 1.305 -9.547 -4.002 1.00 0.00 H new ATOM 0 HB2 PHE A 14 3.372 -10.310 -5.572 1.00 0.00 H new ATOM 0 HB3 PHE A 14 4.313 -9.762 -4.199 1.00 0.00 H new ATOM 0 HD1 PHE A 14 1.851 -12.232 -5.359 1.00 0.00 H new ATOM 0 HD2 PHE A 14 4.282 -10.971 -2.099 1.00 0.00 H new ATOM 0 HE1 PHE A 14 1.451 -14.380 -4.233 1.00 0.00 H new ATOM 0 HE2 PHE A 14 3.886 -13.114 -0.968 1.00 0.00 H new ATOM 0 HZ PHE A 14 2.465 -14.823 -2.030 1.00 0.00 H new ATOM 185 N ASN A 15 2.762 -6.973 -3.002 1.00 0.00 N ATOM 186 CA ASN A 15 3.144 -6.160 -1.844 1.00 0.00 C ATOM 187 C ASN A 15 2.031 -5.159 -1.447 1.00 0.00 C ATOM 188 O ASN A 15 2.144 -3.955 -1.719 1.00 0.00 O ATOM 189 CB ASN A 15 4.471 -5.435 -2.126 1.00 0.00 C ATOM 190 CG ASN A 15 5.238 -5.100 -0.858 1.00 0.00 C ATOM 191 OD1 ASN A 15 4.978 -3.922 -0.304 1.00 0.00 O flip ATOM 192 ND2 ASN A 15 6.054 -5.891 -0.384 1.00 0.00 N flip ATOM 0 H ASN A 15 2.586 -6.441 -3.854 1.00 0.00 H new ATOM 0 HA ASN A 15 3.282 -6.828 -0.994 1.00 0.00 H new ATOM 0 HB2 ASN A 15 5.093 -6.060 -2.767 1.00 0.00 H new ATOM 0 HB3 ASN A 15 4.268 -4.516 -2.676 1.00 0.00 H new ATOM 0 HD21 ASN A 15 6.223 -6.786 -0.843 1.00 0.00 H new ATOM 0 HD22 ASN A 15 6.561 -5.651 0.468 1.00 0.00 H new ATOM 199 N PRO A 16 0.915 -5.649 -0.824 1.00 0.00 N ATOM 200 CA PRO A 16 -0.187 -4.798 -0.359 1.00 0.00 C ATOM 201 C PRO A 16 -0.019 -4.396 1.114 1.00 0.00 C ATOM 202 O PRO A 16 0.854 -4.931 1.805 1.00 0.00 O ATOM 203 CB PRO A 16 -1.418 -5.708 -0.535 1.00 0.00 C ATOM 204 CG PRO A 16 -0.899 -7.106 -0.760 1.00 0.00 C ATOM 205 CD PRO A 16 0.596 -7.067 -0.566 1.00 0.00 C ATOM 0 HA PRO A 16 -0.250 -3.857 -0.906 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -2.056 -5.670 0.348 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -2.023 -5.380 -1.380 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -1.359 -7.804 -0.060 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -1.147 -7.451 -1.764 1.00 0.00 H new ATOM 0 HD2 PRO A 16 0.883 -7.371 0.441 1.00 0.00 H new ATOM 0 HD3 PRO A 16 1.113 -7.732 -1.259 1.00 0.00 H new ATOM 213 N CYS A 17 -0.860 -3.467 1.596 1.00 0.00 N ATOM 214 CA CYS A 17 -0.798 -3.017 2.993 1.00 0.00 C ATOM 215 C CYS A 17 -1.540 -4.003 3.909 1.00 0.00 C ATOM 216 O CYS A 17 -2.742 -4.232 3.738 1.00 0.00 O ATOM 217 CB CYS A 17 -1.398 -1.610 3.140 1.00 0.00 C ATOM 218 SG CYS A 17 -0.839 -0.406 1.886 1.00 0.00 S ATOM 0 H CYS A 17 -1.587 -3.016 1.041 1.00 0.00 H new ATOM 0 HA CYS A 17 0.250 -2.980 3.290 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -2.484 -1.686 3.092 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -1.149 -1.225 4.129 1.00 0.00 H new ATOM 223 N CYS A 18 -0.810 -4.587 4.872 1.00 0.00 N ATOM 224 CA CYS A 18 -1.386 -5.561 5.811 1.00 0.00 C ATOM 225 C CYS A 18 -2.065 -4.904 7.036 1.00 0.00 C ATOM 226 O CYS A 18 -3.088 -5.424 7.490 1.00 0.00 O ATOM 227 CB CYS A 18 -0.326 -6.573 6.269 1.00 0.00 C ATOM 228 SG CYS A 18 1.136 -5.846 7.078 1.00 0.00 S ATOM 0 H CYS A 18 0.182 -4.401 5.021 1.00 0.00 H new ATOM 0 HA CYS A 18 -2.169 -6.082 5.261 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.792 -7.277 6.959 1.00 0.00 H new ATOM 0 HB3 CYS A 18 0.005 -7.147 5.403 1.00 0.00 H new ATOM 233 N PRO A 19 -1.540 -3.764 7.607 1.00 0.00 N ATOM 234 CA PRO A 19 -2.168 -3.108 8.772 1.00 0.00 C ATOM 235 C PRO A 19 -3.375 -2.233 8.347 1.00 0.00 C ATOM 236 O PRO A 19 -3.689 -2.197 7.154 1.00 0.00 O ATOM 237 CB PRO A 19 -1.022 -2.258 9.367 1.00 0.00 C ATOM 238 CG PRO A 19 0.180 -2.484 8.502 1.00 0.00 C ATOM 239 CD PRO A 19 -0.332 -3.018 7.198 1.00 0.00 C ATOM 0 HA PRO A 19 -2.579 -3.818 9.490 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -1.293 -1.202 9.384 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -0.818 -2.551 10.397 1.00 0.00 H new ATOM 0 HG2 PRO A 19 0.731 -1.555 8.352 1.00 0.00 H new ATOM 0 HG3 PRO A 19 0.867 -3.190 8.968 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -0.568 -2.217 6.497 1.00 0.00 H new ATOM 0 HD3 PRO A 19 0.398 -3.664 6.710 1.00 0.00 H new ATOM 247 N PRO A 20 -4.095 -1.532 9.295 1.00 0.00 N ATOM 248 CA PRO A 20 -5.263 -0.678 8.943 1.00 0.00 C ATOM 249 C PRO A 20 -4.907 0.546 8.069 1.00 0.00 C ATOM 250 O PRO A 20 -5.089 1.702 8.475 1.00 0.00 O ATOM 251 CB PRO A 20 -5.815 -0.237 10.314 1.00 0.00 C ATOM 252 CG PRO A 20 -5.228 -1.181 11.303 1.00 0.00 C ATOM 253 CD PRO A 20 -3.878 -1.538 10.762 1.00 0.00 C ATOM 0 HA PRO A 20 -5.979 -1.228 8.333 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -5.532 0.792 10.538 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -6.904 -0.279 10.330 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -5.147 -0.719 12.287 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -5.852 -2.067 11.418 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -3.119 -0.815 11.061 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -3.546 -2.514 11.117 1.00 0.00 H new ATOM 261 N LEU A 21 -4.399 0.266 6.861 1.00 0.00 N ATOM 262 CA LEU A 21 -4.027 1.302 5.894 1.00 0.00 C ATOM 263 C LEU A 21 -4.542 0.936 4.503 1.00 0.00 C ATOM 264 O LEU A 21 -4.808 -0.236 4.216 1.00 0.00 O ATOM 265 CB LEU A 21 -2.493 1.503 5.838 1.00 0.00 C ATOM 266 CG LEU A 21 -1.779 2.050 7.100 1.00 0.00 C ATOM 267 CD1 LEU A 21 -2.521 3.220 7.744 1.00 0.00 C ATOM 268 CD2 LEU A 21 -1.539 0.942 8.113 1.00 0.00 C ATOM 0 H LEU A 21 -4.235 -0.685 6.529 1.00 0.00 H new ATOM 0 HA LEU A 21 -4.484 2.236 6.222 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -2.040 0.543 5.589 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -2.276 2.181 5.013 1.00 0.00 H new ATOM 0 HG LEU A 21 -0.816 2.436 6.766 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.972 3.559 8.623 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -2.602 4.038 7.028 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -3.519 2.898 8.041 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.037 1.352 8.989 1.00 0.00 H new ATOM 0 HD22 LEU A 21 -2.494 0.509 8.412 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.914 0.169 7.666 1.00 0.00 H new ATOM 280 N THR A 22 -4.673 1.952 3.650 1.00 0.00 N ATOM 281 CA THR A 22 -5.153 1.772 2.280 1.00 0.00 C ATOM 282 C THR A 22 -4.044 2.085 1.270 1.00 0.00 C ATOM 283 O THR A 22 -3.078 2.778 1.598 1.00 0.00 O ATOM 284 CB THR A 22 -6.417 2.640 2.001 1.00 0.00 C ATOM 285 OG1 THR A 22 -6.837 2.496 0.637 1.00 0.00 O ATOM 286 CG2 THR A 22 -6.189 4.118 2.310 1.00 0.00 C ATOM 0 H THR A 22 -4.451 2.919 3.888 1.00 0.00 H new ATOM 0 HA THR A 22 -5.438 0.726 2.164 1.00 0.00 H new ATOM 0 HB THR A 22 -7.199 2.276 2.668 1.00 0.00 H new ATOM 0 HG1 THR A 22 -7.633 3.046 0.480 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.100 4.679 2.099 1.00 0.00 H new ATOM 0 HG22 THR A 22 -5.927 4.234 3.362 1.00 0.00 H new ATOM 0 HG23 THR A 22 -5.377 4.498 1.690 1.00 0.00 H new ATOM 294 N CYS A 23 -4.198 1.576 0.048 1.00 0.00 N ATOM 295 CA CYS A 23 -3.212 1.793 -1.008 1.00 0.00 C ATOM 296 C CYS A 23 -3.650 2.930 -1.938 1.00 0.00 C ATOM 297 O CYS A 23 -4.558 2.763 -2.763 1.00 0.00 O ATOM 298 CB CYS A 23 -3.001 0.498 -1.796 1.00 0.00 C ATOM 299 SG CYS A 23 -1.411 0.409 -2.685 1.00 0.00 S ATOM 0 H CYS A 23 -4.998 1.010 -0.235 1.00 0.00 H new ATOM 0 HA CYS A 23 -2.267 2.084 -0.550 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -3.067 -0.346 -1.109 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.812 0.388 -2.515 1.00 0.00 H new ATOM 304 N ILE A 24 -3.006 4.092 -1.777 1.00 0.00 N ATOM 305 CA ILE A 24 -3.303 5.273 -2.587 1.00 0.00 C ATOM 306 C ILE A 24 -2.004 5.841 -3.184 1.00 0.00 C ATOM 307 O ILE A 24 -1.048 6.086 -2.444 1.00 0.00 O ATOM 308 CB ILE A 24 -4.032 6.394 -1.781 1.00 0.00 C ATOM 309 CG1 ILE A 24 -5.195 5.806 -0.960 1.00 0.00 C ATOM 310 CG2 ILE A 24 -4.540 7.496 -2.723 1.00 0.00 C ATOM 311 CD1 ILE A 24 -5.767 6.746 0.089 1.00 0.00 C ATOM 0 H ILE A 24 -2.270 4.237 -1.086 1.00 0.00 H new ATOM 0 HA ILE A 24 -3.977 4.948 -3.379 1.00 0.00 H new ATOM 0 HB ILE A 24 -3.315 6.837 -1.090 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -5.994 5.515 -1.642 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -4.851 4.897 -0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -5.045 8.267 -2.142 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.697 7.936 -3.256 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.239 7.067 -3.441 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -6.580 6.249 0.618 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -4.986 7.018 0.798 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -6.146 7.645 -0.396 1.00 0.00 H new ATOM 323 N PRO A 25 -1.953 6.070 -4.532 1.00 0.00 N ATOM 324 CA PRO A 25 -3.073 5.799 -5.469 1.00 0.00 C ATOM 325 C PRO A 25 -3.362 4.297 -5.670 1.00 0.00 C ATOM 326 O PRO A 25 -4.512 3.867 -5.541 1.00 0.00 O ATOM 327 CB PRO A 25 -2.604 6.452 -6.779 1.00 0.00 C ATOM 328 CG PRO A 25 -1.117 6.487 -6.686 1.00 0.00 C ATOM 329 CD PRO A 25 -0.801 6.685 -5.229 1.00 0.00 C ATOM 0 HA PRO A 25 -4.015 6.195 -5.089 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -2.931 5.877 -7.645 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -3.016 7.455 -6.889 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -0.680 5.560 -7.058 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -0.707 7.297 -7.289 1.00 0.00 H new ATOM 0 HD2 PRO A 25 0.137 6.203 -4.954 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -0.701 7.742 -4.981 1.00 0.00 H new ATOM 337 N GLY A 26 -2.316 3.516 -5.986 1.00 0.00 N ATOM 338 CA GLY A 26 -2.472 2.077 -6.190 1.00 0.00 C ATOM 339 C GLY A 26 -2.933 1.715 -7.592 1.00 0.00 C ATOM 340 O GLY A 26 -3.677 0.746 -7.769 1.00 0.00 O ATOM 0 H GLY A 26 -1.363 3.859 -6.104 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -1.521 1.583 -5.989 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -3.191 1.690 -5.468 1.00 0.00 H new ATOM 344 N ASP A 27 -2.489 2.497 -8.588 1.00 0.00 N ATOM 345 CA ASP A 27 -2.865 2.262 -9.986 1.00 0.00 C ATOM 346 C ASP A 27 -1.673 2.496 -10.941 1.00 0.00 C ATOM 347 O ASP A 27 -1.555 3.580 -11.529 1.00 0.00 O ATOM 348 CB ASP A 27 -4.054 3.155 -10.385 1.00 0.00 C ATOM 349 CG ASP A 27 -5.345 2.753 -9.696 1.00 0.00 C ATOM 350 OD1 ASP A 27 -5.618 3.273 -8.594 1.00 0.00 O ATOM 351 OD2 ASP A 27 -6.083 1.917 -10.260 1.00 0.00 O ATOM 0 H ASP A 27 -1.870 3.296 -8.449 1.00 0.00 H new ATOM 0 HA ASP A 27 -3.164 1.218 -10.075 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -3.823 4.192 -10.139 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -4.193 3.107 -11.465 1.00 0.00 H new ATOM 356 N PRO A 28 -0.742 1.500 -11.101 1.00 0.00 N ATOM 357 CA PRO A 28 -0.771 0.186 -10.420 1.00 0.00 C ATOM 358 C PRO A 28 -0.183 0.238 -9.004 1.00 0.00 C ATOM 359 O PRO A 28 -0.640 -0.480 -8.111 1.00 0.00 O ATOM 360 CB PRO A 28 0.106 -0.709 -11.316 1.00 0.00 C ATOM 361 CG PRO A 28 0.597 0.154 -12.441 1.00 0.00 C ATOM 362 CD PRO A 28 0.417 1.581 -12.003 1.00 0.00 C ATOM 0 HA PRO A 28 -1.793 -0.172 -10.295 1.00 0.00 H new ATOM 0 HB2 PRO A 28 0.942 -1.121 -10.751 1.00 0.00 H new ATOM 0 HB3 PRO A 28 -0.467 -1.554 -11.698 1.00 0.00 H new ATOM 0 HG2 PRO A 28 1.644 -0.054 -12.659 1.00 0.00 H new ATOM 0 HG3 PRO A 28 0.035 -0.044 -13.354 1.00 0.00 H new ATOM 0 HD2 PRO A 28 1.301 1.962 -11.492 1.00 0.00 H new ATOM 0 HD3 PRO A 28 0.227 2.243 -12.848 1.00 0.00 H new ATOM 370 N TYR A 29 0.833 1.095 -8.820 1.00 0.00 N ATOM 371 CA TYR A 29 1.508 1.256 -7.527 1.00 0.00 C ATOM 372 C TYR A 29 0.810 2.305 -6.666 1.00 0.00 C ATOM 373 O TYR A 29 0.151 3.213 -7.187 1.00 0.00 O ATOM 374 CB TYR A 29 2.974 1.658 -7.734 1.00 0.00 C ATOM 375 CG TYR A 29 3.805 0.623 -8.469 1.00 0.00 C ATOM 376 CD1 TYR A 29 3.801 0.557 -9.858 1.00 0.00 C ATOM 377 CD2 TYR A 29 4.591 -0.285 -7.773 1.00 0.00 C ATOM 378 CE1 TYR A 29 4.555 -0.386 -10.530 1.00 0.00 C ATOM 379 CE2 TYR A 29 5.349 -1.231 -8.438 1.00 0.00 C ATOM 380 CZ TYR A 29 5.326 -1.277 -9.816 1.00 0.00 C ATOM 381 OH TYR A 29 6.079 -2.217 -10.481 1.00 0.00 O ATOM 0 H TYR A 29 1.206 1.691 -9.559 1.00 0.00 H new ATOM 0 HA TYR A 29 1.464 0.297 -7.011 1.00 0.00 H new ATOM 0 HB2 TYR A 29 3.007 2.595 -8.290 1.00 0.00 H new ATOM 0 HB3 TYR A 29 3.428 1.848 -6.761 1.00 0.00 H new ATOM 0 HD1 TYR A 29 3.198 1.254 -10.421 1.00 0.00 H new ATOM 0 HD2 TYR A 29 4.611 -0.252 -6.694 1.00 0.00 H new ATOM 0 HE1 TYR A 29 4.540 -0.424 -11.609 1.00 0.00 H new ATOM 0 HE2 TYR A 29 5.956 -1.930 -7.881 1.00 0.00 H new ATOM 0 HH TYR A 29 6.565 -2.766 -9.831 1.00 0.00 H new ATOM 391 N GLY A 30 0.957 2.166 -5.348 1.00 0.00 N ATOM 392 CA GLY A 30 0.343 3.096 -4.421 1.00 0.00 C ATOM 393 C GLY A 30 1.116 3.232 -3.123 1.00 0.00 C ATOM 394 O GLY A 30 2.266 2.794 -3.031 1.00 0.00 O ATOM 0 H GLY A 30 1.495 1.420 -4.907 1.00 0.00 H new ATOM 0 HA2 GLY A 30 0.263 4.074 -4.895 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -0.672 2.765 -4.201 1.00 0.00 H new ATOM 398 N ILE A 31 0.478 3.852 -2.125 1.00 0.00 N ATOM 399 CA ILE A 31 1.086 4.062 -0.804 1.00 0.00 C ATOM 400 C ILE A 31 0.081 3.668 0.288 1.00 0.00 C ATOM 401 O ILE A 31 -1.131 3.715 0.066 1.00 0.00 O ATOM 402 CB ILE A 31 1.531 5.554 -0.588 1.00 0.00 C ATOM 403 CG1 ILE A 31 2.217 6.170 -1.847 1.00 0.00 C ATOM 404 CG2 ILE A 31 2.435 5.703 0.645 1.00 0.00 C ATOM 405 CD1 ILE A 31 3.513 5.502 -2.307 1.00 0.00 C ATOM 0 H ILE A 31 -0.469 4.221 -2.208 1.00 0.00 H new ATOM 0 HA ILE A 31 1.978 3.438 -0.747 1.00 0.00 H new ATOM 0 HB ILE A 31 0.614 6.117 -0.414 1.00 0.00 H new ATOM 0 HG12 ILE A 31 1.506 6.142 -2.672 1.00 0.00 H new ATOM 0 HG13 ILE A 31 2.427 7.220 -1.643 1.00 0.00 H new ATOM 0 HG21 ILE A 31 2.722 6.748 0.762 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.896 5.374 1.533 1.00 0.00 H new ATOM 0 HG23 ILE A 31 3.329 5.093 0.516 1.00 0.00 H new ATOM 0 HD11 ILE A 31 3.895 6.017 -3.188 1.00 0.00 H new ATOM 0 HD12 ILE A 31 4.252 5.553 -1.508 1.00 0.00 H new ATOM 0 HD13 ILE A 31 3.317 4.458 -2.553 1.00 0.00 H new ATOM 417 N CYS A 32 0.592 3.290 1.465 1.00 0.00 N ATOM 418 CA CYS A 32 -0.259 2.897 2.593 1.00 0.00 C ATOM 419 C CYS A 32 -0.658 4.126 3.421 1.00 0.00 C ATOM 420 O CYS A 32 0.126 4.620 4.243 1.00 0.00 O ATOM 421 CB CYS A 32 0.458 1.863 3.474 1.00 0.00 C ATOM 422 SG CYS A 32 0.914 0.314 2.620 1.00 0.00 S ATOM 0 H CYS A 32 1.592 3.248 1.661 1.00 0.00 H new ATOM 0 HA CYS A 32 -1.166 2.441 2.197 1.00 0.00 H new ATOM 0 HB2 CYS A 32 1.362 2.317 3.880 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -0.185 1.619 4.320 1.00 0.00 H new ATOM 427 N TYR A 33 -1.878 4.628 3.175 1.00 0.00 N ATOM 428 CA TYR A 33 -2.392 5.800 3.881 1.00 0.00 C ATOM 429 C TYR A 33 -3.463 5.411 4.897 1.00 0.00 C ATOM 430 O TYR A 33 -4.116 4.374 4.755 1.00 0.00 O ATOM 431 CB TYR A 33 -2.961 6.804 2.876 1.00 0.00 C ATOM 432 CG TYR A 33 -1.928 7.748 2.287 1.00 0.00 C ATOM 433 CD1 TYR A 33 -1.464 8.841 3.013 1.00 0.00 C ATOM 434 CD2 TYR A 33 -1.427 7.555 1.003 1.00 0.00 C ATOM 435 CE1 TYR A 33 -0.532 9.708 2.478 1.00 0.00 C ATOM 436 CE2 TYR A 33 -0.496 8.420 0.463 1.00 0.00 C ATOM 437 CZ TYR A 33 -0.050 9.495 1.204 1.00 0.00 C ATOM 438 OH TYR A 33 0.876 10.359 0.668 1.00 0.00 O ATOM 0 H TYR A 33 -2.524 4.236 2.490 1.00 0.00 H new ATOM 0 HA TYR A 33 -1.566 6.259 4.424 1.00 0.00 H new ATOM 0 HB2 TYR A 33 -3.441 6.257 2.065 1.00 0.00 H new ATOM 0 HB3 TYR A 33 -3.737 7.392 3.366 1.00 0.00 H new ATOM 0 HD1 TYR A 33 -1.839 9.014 4.011 1.00 0.00 H new ATOM 0 HD2 TYR A 33 -1.772 6.715 0.419 1.00 0.00 H new ATOM 0 HE1 TYR A 33 -0.182 10.550 3.056 1.00 0.00 H new ATOM 0 HE2 TYR A 33 -0.118 8.256 -0.535 1.00 0.00 H new ATOM 0 HH TYR A 33 1.112 10.066 -0.237 1.00 0.00 H new ATOM 448 N ILE A 34 -3.638 6.258 5.921 1.00 0.00 N ATOM 449 CA ILE A 34 -4.629 6.021 6.973 1.00 0.00 C ATOM 450 C ILE A 34 -5.967 6.703 6.625 1.00 0.00 C ATOM 451 O ILE A 34 -5.994 7.871 6.227 1.00 0.00 O ATOM 452 CB ILE A 34 -4.087 6.474 8.375 1.00 0.00 C ATOM 453 CG1 ILE A 34 -4.993 5.951 9.510 1.00 0.00 C ATOM 454 CG2 ILE A 34 -3.920 8.000 8.463 1.00 0.00 C ATOM 455 CD1 ILE A 34 -4.262 5.674 10.813 1.00 0.00 C ATOM 0 H ILE A 34 -3.101 7.117 6.041 1.00 0.00 H new ATOM 0 HA ILE A 34 -4.814 4.949 7.034 1.00 0.00 H new ATOM 0 HB ILE A 34 -3.097 6.035 8.496 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -5.781 6.681 9.696 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -5.480 5.034 9.178 1.00 0.00 H new ATOM 0 HG21 ILE A 34 -3.543 8.268 9.450 1.00 0.00 H new ATOM 0 HG22 ILE A 34 -3.214 8.333 7.702 1.00 0.00 H new ATOM 0 HG23 ILE A 34 -4.884 8.482 8.300 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -4.970 5.310 11.557 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -3.493 4.920 10.645 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -3.798 6.593 11.172 1.00 0.00 H new ATOM 467 N ILE A 35 -7.061 5.950 6.779 1.00 0.00 N ATOM 468 CA ILE A 35 -8.407 6.454 6.488 1.00 0.00 C ATOM 469 C ILE A 35 -9.358 6.213 7.662 1.00 0.00 C ATOM 470 O ILE A 35 -9.910 7.203 8.187 1.00 0.00 O ATOM 471 CB ILE A 35 -9.004 5.846 5.180 1.00 0.00 C ATOM 472 CG1 ILE A 35 -8.791 4.323 5.085 1.00 0.00 C ATOM 473 CG2 ILE A 35 -8.407 6.533 3.962 1.00 0.00 C ATOM 474 CD1 ILE A 35 -10.005 3.512 5.482 1.00 0.00 C ATOM 475 OXT ILE A 35 -9.534 5.039 8.052 1.00 0.00 O ATOM 0 H ILE A 35 -7.040 4.984 7.105 1.00 0.00 H new ATOM 0 HA ILE A 35 -8.303 7.528 6.334 1.00 0.00 H new ATOM 0 HB ILE A 35 -10.080 6.019 5.209 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -8.513 4.067 4.063 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -7.953 4.042 5.723 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -8.831 6.100 3.056 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -8.635 7.598 3.997 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -7.326 6.394 3.959 1.00 0.00 H new ATOM 0 HD11 ILE A 35 -9.779 2.450 5.390 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -10.272 3.738 6.514 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -10.840 3.763 4.828 1.00 0.00 H new TER 487 ILE A 35