USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 314 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 Set 1.1: A 18 THR OG1 : rot 180:sc= 0 USER MOD Set 1.2: A 22 THR OG1 : rot 90:sc= 1.2 USER MOD Single : A 7 THR OG1 : rot 45:sc= 0.39 USER MOD Single : A 10 THR OG1 : rot -63:sc= 1.2 USER MOD Single : A 13 TYR OH : rot 150:sc= -0.605 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot 47:sc= -1.01 USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0813 USER MOD Single : A 28 GLN : amide:sc= -0.0105 X(o=-0.01,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -33:sc= 0.401 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.12) USER MOD Single : A 47 GLN : amide:sc= -11.6! C(o=-12!,f=-20!) USER MOD Single : A 48 MET CE :methyl -151:sc= -0.0121 (180deg=-0.205) USER MOD Single : A 49 SER OG : rot -120:sc= -0.0165 USER MOD Single : A 51 GLN : amide:sc= -0.0518 K(o=-0.052,f=-0.64) USER MOD ----------------------------------------------------------------- ATOM 15 N PRO A 2 7.509 -4.895 -0.334 1.00 0.00 N ATOM 16 CA PRO A 2 6.146 -5.026 0.152 1.00 0.00 C ATOM 17 C PRO A 2 5.658 -6.471 0.035 1.00 0.00 C ATOM 18 O PRO A 2 4.515 -6.773 0.373 1.00 0.00 O ATOM 19 CB PRO A 2 5.334 -4.054 -0.689 1.00 0.00 C ATOM 20 CG PRO A 2 6.178 -3.760 -1.918 1.00 0.00 C ATOM 21 CD PRO A 2 7.589 -4.256 -1.644 1.00 0.00 C ATOM 0 HA PRO A 2 6.053 -4.789 1.212 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.374 -4.488 -0.969 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.121 -3.140 -0.134 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.762 -4.257 -2.794 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.184 -2.691 -2.130 1.00 0.00 H new ATOM 0 HD2 PRO A 2 7.917 -4.960 -2.409 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.304 -3.433 -1.640 1.00 0.00 H new ATOM 29 N GLU A 3 6.549 -7.326 -0.445 1.00 0.00 N ATOM 30 CA GLU A 3 6.224 -8.732 -0.611 1.00 0.00 C ATOM 31 C GLU A 3 5.755 -9.329 0.717 1.00 0.00 C ATOM 32 O GLU A 3 4.834 -10.143 0.745 1.00 0.00 O ATOM 33 CB GLU A 3 7.417 -9.509 -1.171 1.00 0.00 C ATOM 34 CG GLU A 3 8.418 -9.848 -0.065 1.00 0.00 C ATOM 35 CD GLU A 3 9.753 -10.309 -0.655 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.423 -9.455 -1.275 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.072 -11.503 -0.472 1.00 0.00 O ATOM 0 H GLU A 3 7.496 -7.072 -0.724 1.00 0.00 H new ATOM 0 HA GLU A 3 5.410 -8.814 -1.331 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.068 -10.427 -1.644 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.910 -8.919 -1.944 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.578 -8.974 0.566 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.009 -10.631 0.573 1.00 0.00 H new ATOM 44 N ASP A 4 6.412 -8.901 1.786 1.00 0.00 N ATOM 45 CA ASP A 4 6.074 -9.383 3.114 1.00 0.00 C ATOM 46 C ASP A 4 4.735 -8.782 3.545 1.00 0.00 C ATOM 47 O ASP A 4 4.040 -9.345 4.390 1.00 0.00 O ATOM 48 CB ASP A 4 7.131 -8.964 4.137 1.00 0.00 C ATOM 49 CG ASP A 4 7.388 -9.978 5.254 1.00 0.00 C ATOM 50 OD1 ASP A 4 7.680 -11.143 4.908 1.00 0.00 O ATOM 51 OD2 ASP A 4 7.286 -9.565 6.430 1.00 0.00 O ATOM 0 H ASP A 4 7.176 -8.226 1.759 1.00 0.00 H new ATOM 0 HA ASP A 4 6.021 -10.471 3.074 1.00 0.00 H new ATOM 0 HB2 ASP A 4 8.068 -8.778 3.613 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.825 -8.020 4.587 1.00 0.00 H new ATOM 56 N TRP A 5 4.412 -7.646 2.944 1.00 0.00 N ATOM 57 CA TRP A 5 3.168 -6.962 3.256 1.00 0.00 C ATOM 58 C TRP A 5 2.292 -6.981 2.002 1.00 0.00 C ATOM 59 O TRP A 5 2.431 -7.863 1.156 1.00 0.00 O ATOM 60 CB TRP A 5 3.435 -5.548 3.777 1.00 0.00 C ATOM 61 CG TRP A 5 4.894 -5.292 4.162 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.648 -5.973 5.035 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.748 -4.249 3.647 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.921 -5.447 5.121 1.00 0.00 N ATOM 65 CE2 TRP A 5 6.984 -4.366 4.250 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.486 -3.241 2.703 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.055 -3.507 3.976 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.566 -2.390 2.440 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.816 -2.494 3.038 1.00 0.00 C ATOM 0 H TRP A 5 4.990 -7.182 2.243 1.00 0.00 H new ATOM 0 HA TRP A 5 2.638 -7.473 4.060 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.140 -4.829 3.013 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.803 -5.367 4.647 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.303 -6.826 5.600 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.677 -5.789 5.715 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.527 -3.132 2.219 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.013 -3.619 4.461 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.417 -1.597 1.722 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.600 -1.797 2.781 1.00 0.00 H new ATOM 80 N PHE A 6 1.409 -5.996 1.921 1.00 0.00 N ATOM 81 CA PHE A 6 0.510 -5.889 0.784 1.00 0.00 C ATOM 82 C PHE A 6 -0.338 -7.153 0.634 1.00 0.00 C ATOM 83 O PHE A 6 0.197 -8.257 0.542 1.00 0.00 O ATOM 84 CB PHE A 6 1.382 -5.724 -0.462 1.00 0.00 C ATOM 85 CG PHE A 6 0.656 -6.027 -1.774 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.329 -5.199 -2.213 1.00 0.00 C ATOM 87 CD2 PHE A 6 0.997 -7.124 -2.502 1.00 0.00 C ATOM 88 CE1 PHE A 6 -1.003 -5.480 -3.431 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.323 -7.405 -3.720 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.662 -6.577 -4.159 1.00 0.00 C ATOM 0 H PHE A 6 1.297 -5.265 2.624 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.166 -5.045 0.923 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.760 -4.702 -0.496 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.247 -6.382 -0.377 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.599 -4.327 -1.635 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.780 -7.781 -2.154 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.786 -4.823 -3.779 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.593 -8.277 -4.298 1.00 0.00 H new ATOM 0 HZ PHE A 6 -1.174 -6.790 -5.086 1.00 0.00 H new ATOM 100 N THR A 7 -1.648 -6.950 0.615 1.00 0.00 N ATOM 101 CA THR A 7 -2.575 -8.060 0.478 1.00 0.00 C ATOM 102 C THR A 7 -3.238 -8.034 -0.901 1.00 0.00 C ATOM 103 O THR A 7 -4.174 -7.270 -1.130 1.00 0.00 O ATOM 104 CB THR A 7 -3.575 -7.986 1.634 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.060 -6.647 1.588 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.897 -8.090 3.002 1.00 0.00 C ATOM 0 H THR A 7 -2.089 -6.033 0.692 1.00 0.00 H new ATOM 0 HA THR A 7 -2.057 -9.017 0.537 1.00 0.00 H new ATOM 0 HB THR A 7 -4.309 -8.785 1.531 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.260 -6.403 0.660 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.651 -8.032 3.787 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.369 -9.041 3.075 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.187 -7.271 3.119 1.00 0.00 H new ATOM 114 N PRO A 8 -2.711 -8.901 -1.807 1.00 0.00 N ATOM 115 CA PRO A 8 -3.242 -8.985 -3.158 1.00 0.00 C ATOM 116 C PRO A 8 -4.581 -9.725 -3.176 1.00 0.00 C ATOM 117 O PRO A 8 -5.230 -9.814 -4.217 1.00 0.00 O ATOM 118 CB PRO A 8 -2.162 -9.691 -3.961 1.00 0.00 C ATOM 119 CG PRO A 8 -1.273 -10.388 -2.943 1.00 0.00 C ATOM 120 CD PRO A 8 -1.602 -9.820 -1.572 1.00 0.00 C ATOM 0 HA PRO A 8 -3.462 -8.007 -3.585 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.598 -10.409 -4.655 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.590 -8.979 -4.556 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.443 -11.465 -2.961 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.221 -10.227 -3.181 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.883 -10.609 -0.874 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.744 -9.303 -1.141 1.00 0.00 H new ATOM 128 N ASP A 9 -4.954 -10.236 -2.012 1.00 0.00 N ATOM 129 CA ASP A 9 -6.204 -10.965 -1.881 1.00 0.00 C ATOM 130 C ASP A 9 -7.337 -9.978 -1.593 1.00 0.00 C ATOM 131 O ASP A 9 -8.511 -10.339 -1.660 1.00 0.00 O ATOM 132 CB ASP A 9 -6.141 -11.963 -0.724 1.00 0.00 C ATOM 133 CG ASP A 9 -6.446 -13.414 -1.103 1.00 0.00 C ATOM 134 OD1 ASP A 9 -7.414 -13.608 -1.869 1.00 0.00 O ATOM 135 OD2 ASP A 9 -5.704 -14.295 -0.618 1.00 0.00 O ATOM 0 H ASP A 9 -4.412 -10.160 -1.151 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.379 -11.504 -2.812 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.146 -11.921 -0.281 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.846 -11.649 0.046 1.00 0.00 H new ATOM 140 N THR A 10 -6.946 -8.752 -1.278 1.00 0.00 N ATOM 141 CA THR A 10 -7.914 -7.711 -0.980 1.00 0.00 C ATOM 142 C THR A 10 -7.417 -6.357 -1.492 1.00 0.00 C ATOM 143 O THR A 10 -7.530 -5.348 -0.799 1.00 0.00 O ATOM 144 CB THR A 10 -8.180 -7.730 0.527 1.00 0.00 C ATOM 145 OG1 THR A 10 -9.062 -6.631 0.738 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.937 -7.372 1.345 1.00 0.00 C ATOM 0 H THR A 10 -5.971 -8.456 -1.223 1.00 0.00 H new ATOM 0 HA THR A 10 -8.858 -7.891 -1.494 1.00 0.00 H new ATOM 0 HB THR A 10 -8.536 -8.718 0.820 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.607 -5.796 0.500 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.180 -7.400 2.407 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.144 -8.090 1.135 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.600 -6.371 1.076 1.00 0.00 H new ATOM 154 N CYS A 11 -6.876 -6.381 -2.701 1.00 0.00 N ATOM 155 CA CYS A 11 -6.361 -5.168 -3.314 1.00 0.00 C ATOM 156 C CYS A 11 -6.838 -5.124 -4.767 1.00 0.00 C ATOM 157 O CYS A 11 -7.226 -6.148 -5.328 1.00 0.00 O ATOM 158 CB CYS A 11 -4.837 -5.086 -3.211 1.00 0.00 C ATOM 159 SG CYS A 11 -4.092 -3.619 -4.012 1.00 0.00 S ATOM 0 H CYS A 11 -6.783 -7.221 -3.273 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.743 -4.297 -2.781 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.557 -5.089 -2.157 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.408 -5.983 -3.657 1.00 0.00 H new ATOM 164 N ALA A 12 -6.793 -3.928 -5.336 1.00 0.00 N ATOM 165 CA ALA A 12 -7.216 -3.738 -6.713 1.00 0.00 C ATOM 166 C ALA A 12 -6.209 -4.410 -7.648 1.00 0.00 C ATOM 167 O ALA A 12 -6.596 -5.117 -8.578 1.00 0.00 O ATOM 168 CB ALA A 12 -7.368 -2.242 -6.998 1.00 0.00 C ATOM 0 H ALA A 12 -6.470 -3.081 -4.868 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.187 -4.203 -6.885 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.685 -2.099 -8.031 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -8.115 -1.818 -6.327 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.412 -1.742 -6.839 1.00 0.00 H new ATOM 174 N TYR A 13 -4.937 -4.167 -7.370 1.00 0.00 N ATOM 175 CA TYR A 13 -3.872 -4.740 -8.175 1.00 0.00 C ATOM 176 C TYR A 13 -3.298 -5.994 -7.513 1.00 0.00 C ATOM 177 O TYR A 13 -3.445 -6.186 -6.307 1.00 0.00 O ATOM 178 CB TYR A 13 -2.779 -3.672 -8.251 1.00 0.00 C ATOM 179 CG TYR A 13 -3.282 -2.297 -8.692 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.731 -2.108 -9.983 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.288 -1.244 -7.799 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.205 -0.813 -10.399 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.762 0.050 -8.214 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.197 0.202 -9.494 1.00 0.00 C ATOM 185 OH TYR A 13 -4.645 1.425 -9.886 1.00 0.00 O ATOM 0 H TYR A 13 -4.620 -3.581 -6.598 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.246 -5.026 -9.158 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.308 -3.578 -7.272 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -2.008 -4.005 -8.945 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.727 -2.931 -10.682 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.937 -1.391 -6.788 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.559 -0.652 -11.407 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -3.772 0.882 -7.525 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.033 1.893 -9.117 1.00 0.00 H new ATOM 195 N GLY A 14 -2.655 -6.815 -8.330 1.00 0.00 N ATOM 196 CA GLY A 14 -2.058 -8.045 -7.838 1.00 0.00 C ATOM 197 C GLY A 14 -0.546 -7.888 -7.661 1.00 0.00 C ATOM 198 O GLY A 14 0.151 -8.856 -7.358 1.00 0.00 O ATOM 0 H GLY A 14 -2.534 -6.653 -9.330 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.513 -8.319 -6.886 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -2.264 -8.857 -8.535 1.00 0.00 H new ATOM 202 N ASP A 15 -0.083 -6.662 -7.857 1.00 0.00 N ATOM 203 CA ASP A 15 1.333 -6.367 -7.722 1.00 0.00 C ATOM 204 C ASP A 15 1.554 -5.512 -6.473 1.00 0.00 C ATOM 205 O ASP A 15 0.754 -4.627 -6.172 1.00 0.00 O ATOM 206 CB ASP A 15 1.849 -5.582 -8.930 1.00 0.00 C ATOM 207 CG ASP A 15 1.276 -6.020 -10.279 1.00 0.00 C ATOM 208 OD1 ASP A 15 1.773 -7.041 -10.802 1.00 0.00 O ATOM 209 OD2 ASP A 15 0.354 -5.325 -10.758 1.00 0.00 O ATOM 0 H ASP A 15 -0.663 -5.862 -8.108 1.00 0.00 H new ATOM 0 HA ASP A 15 1.870 -7.313 -7.650 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.623 -4.526 -8.782 1.00 0.00 H new ATOM 0 HB3 ASP A 15 2.935 -5.673 -8.967 1.00 0.00 H new ATOM 214 N SER A 16 2.644 -5.805 -5.780 1.00 0.00 N ATOM 215 CA SER A 16 2.981 -5.074 -4.570 1.00 0.00 C ATOM 216 C SER A 16 3.750 -3.800 -4.925 1.00 0.00 C ATOM 217 O SER A 16 3.601 -2.776 -4.260 1.00 0.00 O ATOM 218 CB SER A 16 3.803 -5.941 -3.614 1.00 0.00 C ATOM 219 OG SER A 16 4.964 -6.477 -4.243 1.00 0.00 O ATOM 0 H SER A 16 3.306 -6.539 -6.033 1.00 0.00 H new ATOM 0 HA SER A 16 2.054 -4.802 -4.065 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.101 -5.346 -2.750 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.184 -6.757 -3.241 1.00 0.00 H new ATOM 0 HG SER A 16 5.462 -7.023 -3.599 1.00 0.00 H new ATOM 225 N ASN A 17 4.555 -3.905 -5.972 1.00 0.00 N ATOM 226 CA ASN A 17 5.347 -2.774 -6.424 1.00 0.00 C ATOM 227 C ASN A 17 4.414 -1.684 -6.957 1.00 0.00 C ATOM 228 O ASN A 17 4.491 -0.533 -6.531 1.00 0.00 O ATOM 229 CB ASN A 17 6.294 -3.181 -7.555 1.00 0.00 C ATOM 230 CG ASN A 17 7.742 -2.828 -7.210 1.00 0.00 C ATOM 231 OD1 ASN A 17 8.412 -3.512 -6.454 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.187 -1.726 -7.806 1.00 0.00 N ATOM 0 H ASN A 17 4.676 -4.756 -6.521 1.00 0.00 H new ATOM 0 HA ASN A 17 5.931 -2.412 -5.578 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.210 -4.253 -7.737 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.003 -2.678 -8.477 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.142 -1.407 -7.641 1.00 0.00 H new ATOM 0 HD22 ASN A 17 7.574 -1.199 -8.428 1.00 0.00 H new ATOM 239 N THR A 18 3.555 -2.086 -7.882 1.00 0.00 N ATOM 240 CA THR A 18 2.609 -1.159 -8.478 1.00 0.00 C ATOM 241 C THR A 18 1.574 -0.714 -7.443 1.00 0.00 C ATOM 242 O THR A 18 1.102 0.421 -7.480 1.00 0.00 O ATOM 243 CB THR A 18 1.992 -1.835 -9.704 1.00 0.00 C ATOM 244 OG1 THR A 18 1.724 -0.758 -10.597 1.00 0.00 O ATOM 245 CG2 THR A 18 0.612 -2.429 -9.412 1.00 0.00 C ATOM 0 H THR A 18 3.495 -3.042 -8.233 1.00 0.00 H new ATOM 0 HA THR A 18 3.105 -0.246 -8.808 1.00 0.00 H new ATOM 0 HB THR A 18 2.659 -2.621 -10.059 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.323 -1.108 -11.420 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.219 -2.897 -10.315 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.697 -3.177 -8.624 1.00 0.00 H new ATOM 0 HG23 THR A 18 -0.064 -1.637 -9.089 1.00 0.00 H new ATOM 253 N ALA A 19 1.250 -1.633 -6.545 1.00 0.00 N ATOM 254 CA ALA A 19 0.279 -1.350 -5.502 1.00 0.00 C ATOM 255 C ALA A 19 0.794 -0.203 -4.629 1.00 0.00 C ATOM 256 O ALA A 19 0.132 0.824 -4.494 1.00 0.00 O ATOM 257 CB ALA A 19 0.012 -2.622 -4.694 1.00 0.00 C ATOM 0 H ALA A 19 1.643 -2.574 -6.518 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.669 -1.034 -5.937 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.716 -2.410 -3.911 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.379 -3.397 -5.354 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.941 -2.967 -4.241 1.00 0.00 H new ATOM 263 N TRP A 20 1.971 -0.418 -4.060 1.00 0.00 N ATOM 264 CA TRP A 20 2.582 0.585 -3.204 1.00 0.00 C ATOM 265 C TRP A 20 2.707 1.881 -4.008 1.00 0.00 C ATOM 266 O TRP A 20 2.276 2.940 -3.556 1.00 0.00 O ATOM 267 CB TRP A 20 3.922 0.093 -2.653 1.00 0.00 C ATOM 268 CG TRP A 20 4.698 1.151 -1.867 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.205 2.307 -2.318 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.037 1.104 -0.465 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.844 3.005 -1.314 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.739 2.251 -0.151 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.761 0.126 0.506 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.221 2.526 1.134 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.250 0.416 1.785 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.958 1.565 2.117 1.00 0.00 C ATOM 0 H TRP A 20 2.518 -1.271 -4.175 1.00 0.00 H new ATOM 0 HA TRP A 20 1.960 0.776 -2.330 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.744 -0.767 -2.007 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.539 -0.254 -3.482 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.124 2.649 -3.339 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.308 3.908 -1.408 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.214 -0.778 0.283 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.767 3.431 1.355 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.064 -0.303 2.569 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.304 1.716 3.129 1.00 0.00 H new ATOM 287 N THR A 21 3.297 1.753 -5.188 1.00 0.00 N ATOM 288 CA THR A 21 3.483 2.901 -6.059 1.00 0.00 C ATOM 289 C THR A 21 2.146 3.598 -6.316 1.00 0.00 C ATOM 290 O THR A 21 1.979 4.770 -5.983 1.00 0.00 O ATOM 291 CB THR A 21 4.172 2.417 -7.337 1.00 0.00 C ATOM 292 OG1 THR A 21 5.544 2.743 -7.137 1.00 0.00 O ATOM 293 CG2 THR A 21 3.770 3.237 -8.565 1.00 0.00 C ATOM 0 H THR A 21 3.652 0.872 -5.561 1.00 0.00 H new ATOM 0 HA THR A 21 4.120 3.652 -5.593 1.00 0.00 H new ATOM 0 HB THR A 21 3.929 1.368 -7.505 1.00 0.00 H new ATOM 0 HG1 THR A 21 6.064 2.462 -7.918 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.287 2.852 -9.444 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.693 3.163 -8.716 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.044 4.281 -8.411 1.00 0.00 H new ATOM 301 N THR A 22 1.227 2.847 -6.906 1.00 0.00 N ATOM 302 CA THR A 22 -0.090 3.379 -7.211 1.00 0.00 C ATOM 303 C THR A 22 -0.740 3.950 -5.949 1.00 0.00 C ATOM 304 O THR A 22 -1.682 4.736 -6.033 1.00 0.00 O ATOM 305 CB THR A 22 -0.909 2.265 -7.866 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.207 1.982 -9.073 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.282 2.748 -8.339 1.00 0.00 C ATOM 0 H THR A 22 1.369 1.875 -7.181 1.00 0.00 H new ATOM 0 HA THR A 22 -0.028 4.212 -7.912 1.00 0.00 H new ATOM 0 HB THR A 22 -1.036 1.445 -7.159 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.467 1.291 -8.905 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.822 1.919 -8.796 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.849 3.124 -7.487 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.155 3.545 -9.071 1.00 0.00 H new ATOM 315 N CYS A 23 -0.212 3.531 -4.809 1.00 0.00 N ATOM 316 CA CYS A 23 -0.729 3.990 -3.531 1.00 0.00 C ATOM 317 C CYS A 23 -0.002 5.282 -3.155 1.00 0.00 C ATOM 318 O CYS A 23 -0.611 6.210 -2.625 1.00 0.00 O ATOM 319 CB CYS A 23 -0.590 2.920 -2.446 1.00 0.00 C ATOM 320 SG CYS A 23 -2.137 2.029 -2.044 1.00 0.00 S ATOM 0 H CYS A 23 0.569 2.878 -4.743 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.797 4.187 -3.618 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.158 2.194 -2.765 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.212 3.390 -1.538 1.00 0.00 H new ATOM 325 N THR A 24 1.291 5.301 -3.443 1.00 0.00 N ATOM 326 CA THR A 24 2.109 6.464 -3.142 1.00 0.00 C ATOM 327 C THR A 24 1.996 7.500 -4.262 1.00 0.00 C ATOM 328 O THR A 24 2.988 7.824 -4.914 1.00 0.00 O ATOM 329 CB THR A 24 3.541 5.985 -2.899 1.00 0.00 C ATOM 330 OG1 THR A 24 3.816 5.134 -4.008 1.00 0.00 O ATOM 331 CG2 THR A 24 3.651 5.061 -1.684 1.00 0.00 C ATOM 0 H THR A 24 1.793 4.529 -3.882 1.00 0.00 H new ATOM 0 HA THR A 24 1.763 6.968 -2.240 1.00 0.00 H new ATOM 0 HB THR A 24 4.193 6.847 -2.760 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.534 5.575 -4.837 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.688 4.750 -1.556 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.319 5.592 -0.792 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.025 4.182 -1.837 1.00 0.00 H new ATOM 339 N THR A 25 0.780 7.990 -4.452 1.00 0.00 N ATOM 340 CA THR A 25 0.525 8.982 -5.482 1.00 0.00 C ATOM 341 C THR A 25 -0.660 9.866 -5.090 1.00 0.00 C ATOM 342 O THR A 25 -1.515 9.453 -4.308 1.00 0.00 O ATOM 343 CB THR A 25 0.322 8.246 -6.808 1.00 0.00 C ATOM 344 OG1 THR A 25 -0.514 7.143 -6.468 1.00 0.00 O ATOM 345 CG2 THR A 25 1.609 7.594 -7.319 1.00 0.00 C ATOM 0 H THR A 25 -0.040 7.718 -3.910 1.00 0.00 H new ATOM 0 HA THR A 25 1.371 9.659 -5.596 1.00 0.00 H new ATOM 0 HB THR A 25 -0.054 8.944 -7.557 1.00 0.00 H new ATOM 0 HG1 THR A 25 -0.698 6.612 -7.271 1.00 0.00 H new ATOM 0 HG21 THR A 25 1.410 7.085 -8.262 1.00 0.00 H new ATOM 0 HG22 THR A 25 2.369 8.360 -7.474 1.00 0.00 H new ATOM 0 HG23 THR A 25 1.967 6.871 -6.586 1.00 0.00 H new ATOM 353 N PRO A 26 -0.675 11.098 -5.666 1.00 0.00 N ATOM 354 CA PRO A 26 -1.741 12.043 -5.385 1.00 0.00 C ATOM 355 C PRO A 26 -3.029 11.650 -6.113 1.00 0.00 C ATOM 356 O PRO A 26 -3.066 11.618 -7.342 1.00 0.00 O ATOM 357 CB PRO A 26 -1.198 13.393 -5.827 1.00 0.00 C ATOM 358 CG PRO A 26 -0.038 13.089 -6.762 1.00 0.00 C ATOM 359 CD PRO A 26 0.321 11.621 -6.597 1.00 0.00 C ATOM 0 HA PRO A 26 -2.016 12.065 -4.330 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.966 13.976 -6.335 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.866 13.980 -4.971 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.315 13.301 -7.795 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.818 13.720 -6.526 1.00 0.00 H new ATOM 0 HD2 PRO A 26 0.286 11.095 -7.551 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.331 11.502 -6.205 1.00 0.00 H new ATOM 367 N GLY A 27 -4.052 11.361 -5.323 1.00 0.00 N ATOM 368 CA GLY A 27 -5.338 10.971 -5.876 1.00 0.00 C ATOM 369 C GLY A 27 -6.458 11.171 -4.854 1.00 0.00 C ATOM 370 O GLY A 27 -6.563 12.233 -4.242 1.00 0.00 O ATOM 0 H GLY A 27 -4.017 11.389 -4.304 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.547 11.559 -6.770 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.304 9.926 -6.183 1.00 0.00 H new ATOM 374 N GLN A 28 -7.267 10.133 -4.700 1.00 0.00 N ATOM 375 CA GLN A 28 -8.376 10.181 -3.762 1.00 0.00 C ATOM 376 C GLN A 28 -8.127 9.221 -2.597 1.00 0.00 C ATOM 377 O GLN A 28 -8.578 9.466 -1.479 1.00 0.00 O ATOM 378 CB GLN A 28 -9.700 9.863 -4.461 1.00 0.00 C ATOM 379 CG GLN A 28 -10.160 11.040 -5.324 1.00 0.00 C ATOM 380 CD GLN A 28 -11.620 11.394 -5.033 1.00 0.00 C ATOM 381 OE1 GLN A 28 -12.538 10.649 -5.332 1.00 0.00 O ATOM 382 NE2 GLN A 28 -11.782 12.571 -4.435 1.00 0.00 N ATOM 0 H GLN A 28 -7.177 9.254 -5.209 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.447 11.194 -3.365 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.583 8.975 -5.083 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.462 9.633 -3.717 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.527 11.906 -5.132 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.046 10.789 -6.379 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -10.969 13.146 -4.212 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.719 12.899 -4.199 1.00 0.00 H new ATOM 391 N THR A 29 -7.410 8.148 -2.898 1.00 0.00 N ATOM 392 CA THR A 29 -7.096 7.151 -1.889 1.00 0.00 C ATOM 393 C THR A 29 -5.590 6.881 -1.857 1.00 0.00 C ATOM 394 O THR A 29 -5.155 5.744 -2.031 1.00 0.00 O ATOM 395 CB THR A 29 -7.930 5.902 -2.183 1.00 0.00 C ATOM 396 OG1 THR A 29 -7.709 5.655 -3.569 1.00 0.00 O ATOM 397 CG2 THR A 29 -9.434 6.167 -2.087 1.00 0.00 C ATOM 0 H THR A 29 -7.038 7.948 -3.826 1.00 0.00 H new ATOM 0 HA THR A 29 -7.353 7.504 -0.890 1.00 0.00 H new ATOM 0 HB THR A 29 -7.655 5.110 -1.486 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.212 4.860 -3.844 1.00 0.00 H new ATOM 0 HG21 THR A 29 -9.980 5.249 -2.304 1.00 0.00 H new ATOM 0 HG22 THR A 29 -9.680 6.506 -1.081 1.00 0.00 H new ATOM 0 HG23 THR A 29 -9.715 6.935 -2.807 1.00 0.00 H new ATOM 405 N CYS A 30 -4.836 7.947 -1.631 1.00 0.00 N ATOM 406 CA CYS A 30 -3.388 7.840 -1.573 1.00 0.00 C ATOM 407 C CYS A 30 -3.012 7.103 -0.286 1.00 0.00 C ATOM 408 O CYS A 30 -2.098 6.279 -0.283 1.00 0.00 O ATOM 409 CB CYS A 30 -2.715 9.211 -1.663 1.00 0.00 C ATOM 410 SG CYS A 30 -0.903 9.195 -1.411 1.00 0.00 S ATOM 0 H CYS A 30 -5.200 8.889 -1.486 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.028 7.275 -2.433 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.928 9.641 -2.642 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.165 9.870 -0.921 1.00 0.00 H new ATOM 415 N TYR A 31 -3.735 7.426 0.776 1.00 0.00 N ATOM 416 CA TYR A 31 -3.489 6.805 2.066 1.00 0.00 C ATOM 417 C TYR A 31 -4.603 5.819 2.422 1.00 0.00 C ATOM 418 O TYR A 31 -4.397 4.903 3.217 1.00 0.00 O ATOM 419 CB TYR A 31 -3.487 7.943 3.088 1.00 0.00 C ATOM 420 CG TYR A 31 -3.809 7.498 4.516 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.868 6.808 5.253 1.00 0.00 C ATOM 422 CD2 TYR A 31 -5.040 7.787 5.068 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.171 6.389 6.597 1.00 0.00 C ATOM 424 CE2 TYR A 31 -5.344 7.368 6.412 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.394 6.689 7.110 1.00 0.00 C ATOM 426 OH TYR A 31 -4.680 6.294 8.379 1.00 0.00 O ATOM 0 H TYR A 31 -4.492 8.110 0.769 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.549 6.253 2.052 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.508 8.423 3.080 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.213 8.695 2.780 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.904 6.582 4.822 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.776 8.328 4.492 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.443 5.849 7.184 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.304 7.588 6.855 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.588 6.578 8.613 1.00 0.00 H new ATOM 436 N THR A 32 -5.760 6.039 1.815 1.00 0.00 N ATOM 437 CA THR A 32 -6.908 5.181 2.057 1.00 0.00 C ATOM 438 C THR A 32 -6.638 3.769 1.533 1.00 0.00 C ATOM 439 O THR A 32 -7.168 2.794 2.064 1.00 0.00 O ATOM 440 CB THR A 32 -8.134 5.840 1.423 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.437 6.923 2.298 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.377 4.950 1.487 1.00 0.00 C ATOM 0 H THR A 32 -5.927 6.799 1.156 1.00 0.00 H new ATOM 0 HA THR A 32 -7.098 5.067 3.124 1.00 0.00 H new ATOM 0 HB THR A 32 -7.917 6.085 0.383 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.220 7.407 1.961 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.218 5.466 1.023 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.185 4.018 0.955 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.615 4.731 2.528 1.00 0.00 H new ATOM 450 N CYS A 33 -5.813 3.704 0.498 1.00 0.00 N ATOM 451 CA CYS A 33 -5.467 2.428 -0.103 1.00 0.00 C ATOM 452 C CYS A 33 -4.262 1.855 0.646 1.00 0.00 C ATOM 453 O CYS A 33 -3.997 0.656 0.578 1.00 0.00 O ATOM 454 CB CYS A 33 -5.195 2.564 -1.603 1.00 0.00 C ATOM 455 SG CYS A 33 -3.609 3.375 -2.024 1.00 0.00 S ATOM 0 H CYS A 33 -5.374 4.515 0.061 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.309 1.741 -0.014 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.210 1.571 -2.052 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -6.008 3.131 -2.056 1.00 0.00 H new ATOM 460 N CYS A 34 -3.564 2.740 1.342 1.00 0.00 N ATOM 461 CA CYS A 34 -2.393 2.337 2.103 1.00 0.00 C ATOM 462 C CYS A 34 -2.849 1.410 3.232 1.00 0.00 C ATOM 463 O CYS A 34 -2.025 0.772 3.886 1.00 0.00 O ATOM 464 CB CYS A 34 -1.620 3.546 2.635 1.00 0.00 C ATOM 465 SG CYS A 34 -0.683 4.476 1.367 1.00 0.00 S ATOM 0 H CYS A 34 -3.786 3.734 1.395 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.700 1.803 1.453 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.323 4.225 3.118 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.926 3.206 3.403 1.00 0.00 H new ATOM 470 N SER A 35 -4.159 1.365 3.425 1.00 0.00 N ATOM 471 CA SER A 35 -4.734 0.527 4.463 1.00 0.00 C ATOM 472 C SER A 35 -5.594 -0.570 3.833 1.00 0.00 C ATOM 473 O SER A 35 -6.204 -1.370 4.542 1.00 0.00 O ATOM 474 CB SER A 35 -5.565 1.357 5.443 1.00 0.00 C ATOM 475 OG SER A 35 -6.735 1.892 4.831 1.00 0.00 O ATOM 0 H SER A 35 -4.839 1.895 2.880 1.00 0.00 H new ATOM 0 HA SER A 35 -3.919 0.065 5.021 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.852 0.736 6.292 1.00 0.00 H new ATOM 0 HB3 SER A 35 -4.956 2.172 5.835 1.00 0.00 H new ATOM 0 HG SER A 35 -6.548 2.096 3.891 1.00 0.00 H new ATOM 481 N SER A 36 -5.616 -0.573 2.508 1.00 0.00 N ATOM 482 CA SER A 36 -6.391 -1.559 1.775 1.00 0.00 C ATOM 483 C SER A 36 -5.455 -2.525 1.047 1.00 0.00 C ATOM 484 O SER A 36 -5.692 -3.732 1.032 1.00 0.00 O ATOM 485 CB SER A 36 -7.338 -0.885 0.779 1.00 0.00 C ATOM 486 OG SER A 36 -8.636 -1.472 0.796 1.00 0.00 O ATOM 0 H SER A 36 -5.109 0.092 1.923 1.00 0.00 H new ATOM 0 HA SER A 36 -6.996 -2.118 2.489 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.417 0.176 1.015 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.920 -0.958 -0.225 1.00 0.00 H new ATOM 0 HG SER A 36 -9.211 -1.013 0.148 1.00 0.00 H new ATOM 492 N CYS A 37 -4.411 -1.958 0.460 1.00 0.00 N ATOM 493 CA CYS A 37 -3.438 -2.754 -0.269 1.00 0.00 C ATOM 494 C CYS A 37 -2.278 -3.077 0.676 1.00 0.00 C ATOM 495 O CYS A 37 -1.152 -3.290 0.230 1.00 0.00 O ATOM 496 CB CYS A 37 -2.961 -2.043 -1.536 1.00 0.00 C ATOM 497 SG CYS A 37 -4.176 -2.014 -2.904 1.00 0.00 S ATOM 0 H CYS A 37 -4.218 -0.957 0.474 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.901 -3.682 -0.605 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.697 -1.017 -1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.051 -2.529 -1.888 1.00 0.00 H new ATOM 502 N PHE A 38 -2.594 -3.103 1.962 1.00 0.00 N ATOM 503 CA PHE A 38 -1.592 -3.396 2.973 1.00 0.00 C ATOM 504 C PHE A 38 -2.244 -3.914 4.257 1.00 0.00 C ATOM 505 O PHE A 38 -3.460 -3.827 4.418 1.00 0.00 O ATOM 506 CB PHE A 38 -0.866 -2.084 3.277 1.00 0.00 C ATOM 507 CG PHE A 38 0.034 -1.594 2.141 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.852 -2.468 1.495 1.00 0.00 C ATOM 509 CD2 PHE A 38 0.016 -0.283 1.777 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.687 -2.012 0.441 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.852 0.172 0.723 1.00 0.00 C ATOM 512 CZ PHE A 38 1.670 -0.702 0.077 1.00 0.00 C ATOM 0 H PHE A 38 -3.530 -2.926 2.327 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.909 -4.164 2.609 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.605 -1.314 3.499 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.262 -2.214 4.175 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.866 -3.509 1.784 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.634 0.411 2.289 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.336 -2.706 -0.072 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.838 1.213 0.434 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.306 -0.356 -0.725 1.00 0.00 H new ATOM 522 N ASP A 39 -1.406 -4.440 5.137 1.00 0.00 N ATOM 523 CA ASP A 39 -1.885 -4.972 6.402 1.00 0.00 C ATOM 524 C ASP A 39 -1.436 -4.053 7.540 1.00 0.00 C ATOM 525 O ASP A 39 -1.996 -2.974 7.729 1.00 0.00 O ATOM 526 CB ASP A 39 -1.312 -6.366 6.666 1.00 0.00 C ATOM 527 CG ASP A 39 -1.627 -6.943 8.047 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.544 -6.395 8.696 1.00 0.00 O ATOM 529 OD2 ASP A 39 -0.942 -7.919 8.424 1.00 0.00 O ATOM 0 H ASP A 39 -0.398 -4.510 5.000 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.972 -5.033 6.352 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.694 -7.049 5.908 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.230 -6.327 6.543 1.00 0.00 H new ATOM 534 N VAL A 40 -0.429 -4.514 8.267 1.00 0.00 N ATOM 535 CA VAL A 40 0.102 -3.746 9.381 1.00 0.00 C ATOM 536 C VAL A 40 1.298 -2.921 8.903 1.00 0.00 C ATOM 537 O VAL A 40 1.360 -1.716 9.140 1.00 0.00 O ATOM 538 CB VAL A 40 0.446 -4.680 10.543 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.698 -5.504 10.232 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.615 -3.896 11.846 1.00 0.00 C ATOM 0 H VAL A 40 0.033 -5.409 8.107 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.646 -3.047 9.754 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.386 -5.372 10.674 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.921 -6.159 11.074 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.525 -6.106 9.340 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.541 -4.835 10.061 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.859 -4.584 12.656 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.420 -3.170 11.732 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.313 -3.375 12.080 1.00 0.00 H new ATOM 550 N VAL A 41 2.218 -3.604 8.237 1.00 0.00 N ATOM 551 CA VAL A 41 3.409 -2.949 7.723 1.00 0.00 C ATOM 552 C VAL A 41 3.020 -2.023 6.569 1.00 0.00 C ATOM 553 O VAL A 41 3.058 -0.802 6.709 1.00 0.00 O ATOM 554 CB VAL A 41 4.451 -3.996 7.324 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.803 -3.342 7.035 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.583 -5.076 8.399 1.00 0.00 C ATOM 0 H VAL A 41 2.163 -4.604 8.042 1.00 0.00 H new ATOM 0 HA VAL A 41 3.867 -2.331 8.495 1.00 0.00 H new ATOM 0 HB VAL A 41 4.109 -4.476 6.407 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.525 -4.108 6.754 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.695 -2.628 6.218 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.154 -2.822 7.927 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.330 -5.807 8.090 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.891 -4.618 9.339 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.623 -5.573 8.535 1.00 0.00 H new ATOM 566 N GLY A 42 2.653 -2.641 5.455 1.00 0.00 N ATOM 567 CA GLY A 42 2.257 -1.887 4.278 1.00 0.00 C ATOM 568 C GLY A 42 1.513 -0.608 4.670 1.00 0.00 C ATOM 569 O GLY A 42 1.603 0.404 3.977 1.00 0.00 O ATOM 0 H GLY A 42 2.622 -3.654 5.343 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.139 -1.633 3.691 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.619 -2.503 3.645 1.00 0.00 H new ATOM 573 N GLU A 43 0.796 -0.696 5.781 1.00 0.00 N ATOM 574 CA GLU A 43 0.037 0.441 6.273 1.00 0.00 C ATOM 575 C GLU A 43 0.979 1.489 6.871 1.00 0.00 C ATOM 576 O GLU A 43 1.061 2.611 6.373 1.00 0.00 O ATOM 577 CB GLU A 43 -1.011 -0.001 7.296 1.00 0.00 C ATOM 578 CG GLU A 43 -2.347 0.704 7.051 1.00 0.00 C ATOM 579 CD GLU A 43 -3.522 -0.202 7.426 1.00 0.00 C ATOM 580 OE1 GLU A 43 -3.564 -1.329 6.887 1.00 0.00 O ATOM 581 OE2 GLU A 43 -4.351 0.252 8.244 1.00 0.00 O ATOM 0 H GLU A 43 0.725 -1.537 6.354 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.491 0.892 5.433 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.149 -1.081 7.237 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.658 0.221 8.303 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -2.390 1.623 7.636 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.424 0.990 6.002 1.00 0.00 H new ATOM 588 N GLN A 44 1.666 1.085 7.929 1.00 0.00 N ATOM 589 CA GLN A 44 2.599 1.975 8.600 1.00 0.00 C ATOM 590 C GLN A 44 3.806 2.253 7.702 1.00 0.00 C ATOM 591 O GLN A 44 4.558 3.197 7.941 1.00 0.00 O ATOM 592 CB GLN A 44 3.038 1.395 9.946 1.00 0.00 C ATOM 593 CG GLN A 44 4.199 0.414 9.767 1.00 0.00 C ATOM 594 CD GLN A 44 4.689 -0.108 11.119 1.00 0.00 C ATOM 595 OE1 GLN A 44 3.915 -0.442 12.002 1.00 0.00 O ATOM 596 NE2 GLN A 44 6.013 -0.159 11.232 1.00 0.00 N ATOM 0 H GLN A 44 1.596 0.153 8.338 1.00 0.00 H new ATOM 0 HA GLN A 44 2.093 2.920 8.797 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.339 2.203 10.613 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.197 0.887 10.419 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.881 -0.422 9.144 1.00 0.00 H new ATOM 0 HG3 GLN A 44 5.019 0.907 9.245 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.603 0.136 10.454 1.00 0.00 H new ATOM 0 HE22 GLN A 44 6.439 -0.493 12.097 1.00 0.00 H new ATOM 605 N ALA A 45 3.954 1.414 6.687 1.00 0.00 N ATOM 606 CA ALA A 45 5.057 1.558 5.752 1.00 0.00 C ATOM 607 C ALA A 45 4.668 2.556 4.660 1.00 0.00 C ATOM 608 O ALA A 45 5.468 3.410 4.281 1.00 0.00 O ATOM 609 CB ALA A 45 5.426 0.186 5.183 1.00 0.00 C ATOM 0 H ALA A 45 3.329 0.632 6.492 1.00 0.00 H new ATOM 0 HA ALA A 45 5.940 1.950 6.257 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.253 0.294 4.482 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.723 -0.477 5.996 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.565 -0.237 4.666 1.00 0.00 H new ATOM 615 N CYS A 46 3.439 2.417 4.186 1.00 0.00 N ATOM 616 CA CYS A 46 2.934 3.296 3.145 1.00 0.00 C ATOM 617 C CYS A 46 2.621 4.655 3.775 1.00 0.00 C ATOM 618 O CYS A 46 2.782 5.692 3.134 1.00 0.00 O ATOM 619 CB CYS A 46 1.713 2.698 2.442 1.00 0.00 C ATOM 620 SG CYS A 46 1.054 3.703 1.062 1.00 0.00 S ATOM 0 H CYS A 46 2.778 1.709 4.504 1.00 0.00 H new ATOM 0 HA CYS A 46 3.692 3.420 2.371 1.00 0.00 H new ATOM 0 HB2 CYS A 46 1.978 1.712 2.061 1.00 0.00 H new ATOM 0 HB3 CYS A 46 0.922 2.554 3.178 1.00 0.00 H new ATOM 625 N GLN A 47 2.178 4.605 5.023 1.00 0.00 N ATOM 626 CA GLN A 47 1.841 5.820 5.746 1.00 0.00 C ATOM 627 C GLN A 47 3.022 6.793 5.728 1.00 0.00 C ATOM 628 O GLN A 47 2.832 8.003 5.613 1.00 0.00 O ATOM 629 CB GLN A 47 1.414 5.503 7.181 1.00 0.00 C ATOM 630 CG GLN A 47 -0.110 5.414 7.292 1.00 0.00 C ATOM 631 CD GLN A 47 -0.689 4.520 6.194 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.602 4.809 5.012 1.00 0.00 O ATOM 633 NE2 GLN A 47 -1.282 3.420 6.649 1.00 0.00 N ATOM 0 H GLN A 47 2.045 3.743 5.552 1.00 0.00 H new ATOM 0 HA GLN A 47 0.996 6.295 5.247 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.861 4.561 7.498 1.00 0.00 H new ATOM 0 HB3 GLN A 47 1.787 6.275 7.854 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.384 5.019 8.270 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.542 6.412 7.219 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.320 3.239 7.652 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.699 2.758 5.995 1.00 0.00 H new ATOM 642 N MET A 48 4.215 6.229 5.845 1.00 0.00 N ATOM 643 CA MET A 48 5.426 7.032 5.843 1.00 0.00 C ATOM 644 C MET A 48 5.774 7.495 4.428 1.00 0.00 C ATOM 645 O MET A 48 6.469 8.496 4.252 1.00 0.00 O ATOM 646 CB MET A 48 6.584 6.209 6.411 1.00 0.00 C ATOM 647 CG MET A 48 6.327 5.835 7.872 1.00 0.00 C ATOM 648 SD MET A 48 7.246 6.921 8.951 1.00 0.00 S ATOM 649 CE MET A 48 8.888 6.257 8.733 1.00 0.00 C ATOM 0 H MET A 48 4.369 5.225 5.942 1.00 0.00 H new ATOM 0 HA MET A 48 5.257 7.913 6.462 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.716 5.304 5.818 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.511 6.778 6.335 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.262 5.906 8.092 1.00 0.00 H new ATOM 0 HG3 MET A 48 6.621 4.800 8.048 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.471 6.422 9.639 1.00 0.00 H new ATOM 0 HE2 MET A 48 8.824 5.187 8.533 1.00 0.00 H new ATOM 0 HE3 MET A 48 9.373 6.755 7.894 1.00 0.00 H new ATOM 659 N SER A 49 5.277 6.747 3.455 1.00 0.00 N ATOM 660 CA SER A 49 5.527 7.069 2.060 1.00 0.00 C ATOM 661 C SER A 49 4.434 8.001 1.534 1.00 0.00 C ATOM 662 O SER A 49 4.669 8.781 0.612 1.00 0.00 O ATOM 663 CB SER A 49 5.599 5.801 1.206 1.00 0.00 C ATOM 664 OG SER A 49 6.868 5.654 0.576 1.00 0.00 O ATOM 0 H SER A 49 4.702 5.918 3.605 1.00 0.00 H new ATOM 0 HA SER A 49 6.490 7.575 1.993 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.402 4.931 1.832 1.00 0.00 H new ATOM 0 HB3 SER A 49 4.818 5.831 0.446 1.00 0.00 H new ATOM 0 HG SER A 49 6.750 5.636 -0.397 1.00 0.00 H new ATOM 670 N ALA A 50 3.262 7.890 2.143 1.00 0.00 N ATOM 671 CA ALA A 50 2.132 8.714 1.747 1.00 0.00 C ATOM 672 C ALA A 50 2.593 10.164 1.593 1.00 0.00 C ATOM 673 O ALA A 50 2.764 10.874 2.583 1.00 0.00 O ATOM 674 CB ALA A 50 1.008 8.565 2.774 1.00 0.00 C ATOM 0 H ALA A 50 3.071 7.242 2.907 1.00 0.00 H new ATOM 0 HA ALA A 50 1.739 8.390 0.784 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.160 9.183 2.478 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.697 7.522 2.824 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.365 8.884 3.753 1.00 0.00 H new ATOM 680 N GLN A 51 2.781 10.563 0.343 1.00 0.00 N ATOM 681 CA GLN A 51 3.219 11.916 0.047 1.00 0.00 C ATOM 682 C GLN A 51 2.160 12.647 -0.781 1.00 0.00 C ATOM 683 O GLN A 51 2.462 13.188 -1.843 1.00 0.00 O ATOM 684 CB GLN A 51 4.569 11.910 -0.672 1.00 0.00 C ATOM 685 CG GLN A 51 5.127 13.329 -0.802 1.00 0.00 C ATOM 686 CD GLN A 51 6.150 13.414 -1.937 1.00 0.00 C ATOM 687 OE1 GLN A 51 5.981 12.847 -3.004 1.00 0.00 O ATOM 688 NE2 GLN A 51 7.218 14.152 -1.648 1.00 0.00 N ATOM 0 H GLN A 51 2.638 9.972 -0.476 1.00 0.00 H new ATOM 0 HA GLN A 51 3.348 12.450 0.989 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.275 11.287 -0.123 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.456 11.468 -1.662 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.312 14.028 -0.989 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.594 13.627 0.137 1.00 0.00 H new ATOM 0 HE21 GLN A 51 7.297 14.600 -0.735 1.00 0.00 H new ATOM 0 HE22 GLN A 51 7.958 14.270 -2.340 1.00 0.00 H new ATOM 697 N CYS A 52 0.940 12.639 -0.264 1.00 0.00 N ATOM 698 CA CYS A 52 -0.165 13.294 -0.942 1.00 0.00 C ATOM 699 C CYS A 52 -0.986 14.053 0.102 1.00 0.00 C ATOM 700 O CYS A 52 -2.203 13.888 0.180 1.00 0.00 O ATOM 701 CB CYS A 52 -1.020 12.296 -1.725 1.00 0.00 C ATOM 702 SG CYS A 52 -0.129 10.801 -2.292 1.00 0.00 S ATOM 0 H CYS A 52 0.693 12.189 0.617 1.00 0.00 H new ATOM 0 HA CYS A 52 0.223 13.997 -1.680 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.858 11.987 -1.099 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.441 12.802 -2.594 1.00 0.00 H new