USER MOD reduce.3.24.130724 H: found=0, std=0, add=322, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 320 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 13 TYR OH : rot 180:sc= -3.08! USER MOD Set 1.2: A 22 THR OG1 : rot 165:sc= 0 USER MOD Single : A 1 ASN : amide:sc= -0.0707 X(o=-0.071,f=-0.32) USER MOD Single : A 1 ASN N :NH3+ -132:sc= -3.04! (180deg=-6.63!) USER MOD Single : A 7 THR OG1 : rot 43:sc= -1.03! USER MOD Single : A 10 THR OG1 : rot -66:sc= 1.07 USER MOD Single : A 16 SER OG : rot -55:sc= 0.763 USER MOD Single : A 17 ASN : amide:sc= -0.0565 K(o=-0.057,f=-1.3!) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 24 THR OG1 : rot -100:sc= 0.759 USER MOD Single : A 25 THR OG1 : rot -118:sc= 1.25 USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0.00331 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 70:sc= 0.83 USER MOD Single : A 36 SER OG : rot 72:sc= 1 USER MOD Single : A 44 GLN : amide:sc=-0.00961 X(o=-0.0096,f=-0.032) USER MOD Single : A 47 GLN : amide:sc= -0.0368 X(o=-0.037,f=-0.16) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -150:sc= -0.224 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=-0.2) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 10.101 -5.171 -1.170 1.00 0.00 N ATOM 2 CA ASN A 1 9.961 -4.659 0.183 1.00 0.00 C ATOM 3 C ASN A 1 8.564 -4.995 0.709 1.00 0.00 C ATOM 4 O ASN A 1 8.424 -5.559 1.794 1.00 0.00 O ATOM 5 CB ASN A 1 10.125 -3.138 0.216 1.00 0.00 C ATOM 6 CG ASN A 1 11.312 -2.734 1.093 1.00 0.00 C ATOM 7 OD1 ASN A 1 12.369 -3.341 1.069 1.00 0.00 O ATOM 8 ND2 ASN A 1 11.078 -1.677 1.865 1.00 0.00 N ATOM 0 H1 ASN A 1 10.998 -5.690 -1.254 1.00 0.00 H new ATOM 0 H2 ASN A 1 9.309 -5.811 -1.383 1.00 0.00 H new ATOM 0 H3 ASN A 1 10.096 -4.378 -1.843 1.00 0.00 H new ATOM 0 HA ASN A 1 10.734 -5.119 0.799 1.00 0.00 H new ATOM 0 HB2 ASN A 1 10.272 -2.762 -0.797 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.213 -2.678 0.597 1.00 0.00 H new ATOM 0 HD21 ASN A 1 11.808 -1.328 2.487 1.00 0.00 H new ATOM 0 HD22 ASN A 1 10.169 -1.215 1.836 1.00 0.00 H new ATOM 15 N PRO A 2 7.539 -4.626 -0.105 1.00 0.00 N ATOM 16 CA PRO A 2 6.158 -4.883 0.267 1.00 0.00 C ATOM 17 C PRO A 2 5.809 -6.363 0.093 1.00 0.00 C ATOM 18 O PRO A 2 4.675 -6.770 0.338 1.00 0.00 O ATOM 19 CB PRO A 2 5.334 -3.970 -0.625 1.00 0.00 C ATOM 20 CG PRO A 2 6.245 -3.581 -1.778 1.00 0.00 C ATOM 21 CD PRO A 2 7.667 -3.958 -1.396 1.00 0.00 C ATOM 0 HA PRO A 2 5.960 -4.675 1.319 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.441 -4.480 -0.987 1.00 0.00 H new ATOM 0 HB3 PRO A 2 4.998 -3.089 -0.078 1.00 0.00 H new ATOM 0 HG2 PRO A 2 5.946 -4.096 -2.691 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.174 -2.512 -1.977 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.115 -4.617 -2.140 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.305 -3.077 -1.324 1.00 0.00 H new ATOM 29 N GLU A 3 6.806 -7.127 -0.328 1.00 0.00 N ATOM 30 CA GLU A 3 6.619 -8.553 -0.537 1.00 0.00 C ATOM 31 C GLU A 3 6.170 -9.226 0.762 1.00 0.00 C ATOM 32 O GLU A 3 5.430 -10.208 0.732 1.00 0.00 O ATOM 33 CB GLU A 3 7.896 -9.200 -1.077 1.00 0.00 C ATOM 34 CG GLU A 3 9.051 -9.042 -0.087 1.00 0.00 C ATOM 35 CD GLU A 3 10.399 -9.048 -0.811 1.00 0.00 C ATOM 36 OE1 GLU A 3 10.733 -10.110 -1.380 1.00 0.00 O ATOM 37 OE2 GLU A 3 11.065 -7.991 -0.779 1.00 0.00 O ATOM 0 H GLU A 3 7.746 -6.786 -0.530 1.00 0.00 H new ATOM 0 HA GLU A 3 5.837 -8.691 -1.284 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.719 -10.258 -1.269 1.00 0.00 H new ATOM 0 HB3 GLU A 3 8.164 -8.744 -2.030 1.00 0.00 H new ATOM 0 HG2 GLU A 3 8.936 -8.110 0.466 1.00 0.00 H new ATOM 0 HG3 GLU A 3 9.023 -9.851 0.643 1.00 0.00 H new ATOM 44 N ASP A 4 6.637 -8.671 1.870 1.00 0.00 N ATOM 45 CA ASP A 4 6.293 -9.205 3.177 1.00 0.00 C ATOM 46 C ASP A 4 4.946 -8.630 3.619 1.00 0.00 C ATOM 47 O ASP A 4 4.331 -9.132 4.559 1.00 0.00 O ATOM 48 CB ASP A 4 7.339 -8.817 4.224 1.00 0.00 C ATOM 49 CG ASP A 4 8.776 -8.740 3.704 1.00 0.00 C ATOM 50 OD1 ASP A 4 9.113 -7.688 3.120 1.00 0.00 O ATOM 51 OD2 ASP A 4 9.505 -9.736 3.903 1.00 0.00 O ATOM 0 H ASP A 4 7.251 -7.857 1.890 1.00 0.00 H new ATOM 0 HA ASP A 4 6.250 -10.291 3.097 1.00 0.00 H new ATOM 0 HB2 ASP A 4 7.068 -7.849 4.645 1.00 0.00 H new ATOM 0 HB3 ASP A 4 7.302 -9.540 5.039 1.00 0.00 H new ATOM 56 N TRP A 5 4.526 -7.585 2.921 1.00 0.00 N ATOM 57 CA TRP A 5 3.264 -6.936 3.231 1.00 0.00 C ATOM 58 C TRP A 5 2.417 -6.919 1.956 1.00 0.00 C ATOM 59 O TRP A 5 2.589 -7.765 1.081 1.00 0.00 O ATOM 60 CB TRP A 5 3.492 -5.541 3.816 1.00 0.00 C ATOM 61 CG TRP A 5 4.940 -5.269 4.227 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.704 -5.974 5.073 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.773 -4.180 3.774 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.963 -5.422 5.197 1.00 0.00 N ATOM 65 CE2 TRP A 5 7.006 -4.297 4.383 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.493 -3.132 2.880 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.057 -3.398 4.163 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.554 -2.242 2.672 1.00 0.00 C ATOM 69 CH2 TRP A 5 7.801 -2.346 3.276 1.00 0.00 C ATOM 0 H TRP A 5 5.038 -7.172 2.141 1.00 0.00 H new ATOM 0 HA TRP A 5 2.725 -7.488 4.001 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.187 -4.796 3.081 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.848 -5.413 4.686 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.376 -6.862 5.592 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.722 -5.775 5.779 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.536 -3.022 2.392 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.014 -3.510 4.652 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.392 -1.417 1.994 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.570 -1.618 3.062 1.00 0.00 H new ATOM 80 N PHE A 6 1.520 -5.945 1.893 1.00 0.00 N ATOM 81 CA PHE A 6 0.647 -5.806 0.741 1.00 0.00 C ATOM 82 C PHE A 6 -0.177 -7.076 0.521 1.00 0.00 C ATOM 83 O PHE A 6 0.380 -8.158 0.343 1.00 0.00 O ATOM 84 CB PHE A 6 1.545 -5.577 -0.477 1.00 0.00 C ATOM 85 CG PHE A 6 0.855 -5.840 -1.817 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.152 -5.027 -2.235 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.248 -6.888 -2.590 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.792 -5.271 -3.479 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.608 -7.132 -3.834 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.399 -6.318 -4.252 1.00 0.00 C ATOM 0 H PHE A 6 1.380 -5.245 2.622 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.045 -4.979 0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.906 -4.549 -0.461 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.420 -6.223 -0.397 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.465 -4.196 -1.621 1.00 0.00 H new ATOM 0 HD2 PHE A 6 2.047 -7.535 -2.258 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.591 -4.625 -3.811 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.921 -7.964 -4.448 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.886 -6.504 -5.198 1.00 0.00 H new ATOM 100 N THR A 7 -1.491 -6.903 0.540 1.00 0.00 N ATOM 101 CA THR A 7 -2.396 -8.022 0.345 1.00 0.00 C ATOM 102 C THR A 7 -3.116 -7.897 -0.999 1.00 0.00 C ATOM 103 O THR A 7 -4.090 -7.156 -1.119 1.00 0.00 O ATOM 104 CB THR A 7 -3.349 -8.073 1.542 1.00 0.00 C ATOM 105 OG1 THR A 7 -3.989 -6.800 1.531 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.607 -8.105 2.880 1.00 0.00 C ATOM 0 H THR A 7 -1.950 -6.004 0.688 1.00 0.00 H new ATOM 0 HA THR A 7 -1.854 -8.967 0.302 1.00 0.00 H new ATOM 0 HB THR A 7 -3.988 -8.952 1.460 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.237 -6.567 0.612 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.329 -8.141 3.696 1.00 0.00 H new ATOM 0 HG22 THR A 7 -1.969 -8.988 2.921 1.00 0.00 H new ATOM 0 HG23 THR A 7 -1.994 -7.209 2.977 1.00 0.00 H new ATOM 114 N PRO A 8 -2.595 -8.654 -2.002 1.00 0.00 N ATOM 115 CA PRO A 8 -3.178 -8.635 -3.333 1.00 0.00 C ATOM 116 C PRO A 8 -4.487 -9.426 -3.370 1.00 0.00 C ATOM 117 O PRO A 8 -5.117 -9.541 -4.420 1.00 0.00 O ATOM 118 CB PRO A 8 -2.106 -9.218 -4.239 1.00 0.00 C ATOM 119 CG PRO A 8 -1.150 -9.967 -3.326 1.00 0.00 C ATOM 120 CD PRO A 8 -1.443 -9.543 -1.896 1.00 0.00 C ATOM 0 HA PRO A 8 -3.454 -7.632 -3.658 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.543 -9.887 -4.980 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.587 -8.431 -4.786 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.279 -11.043 -3.439 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -0.116 -9.740 -3.587 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.664 -10.404 -1.265 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.589 -9.033 -1.451 1.00 0.00 H new ATOM 128 N ASP A 9 -4.856 -9.951 -2.211 1.00 0.00 N ATOM 129 CA ASP A 9 -6.079 -10.728 -2.097 1.00 0.00 C ATOM 130 C ASP A 9 -7.242 -9.794 -1.754 1.00 0.00 C ATOM 131 O ASP A 9 -8.405 -10.159 -1.917 1.00 0.00 O ATOM 132 CB ASP A 9 -5.967 -11.772 -0.985 1.00 0.00 C ATOM 133 CG ASP A 9 -4.903 -12.848 -1.212 1.00 0.00 C ATOM 134 OD1 ASP A 9 -4.799 -13.307 -2.370 1.00 0.00 O ATOM 135 OD2 ASP A 9 -4.218 -13.187 -0.223 1.00 0.00 O ATOM 0 H ASP A 9 -4.330 -9.854 -1.343 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.248 -11.232 -3.049 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -5.750 -11.260 -0.047 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.935 -12.259 -0.866 1.00 0.00 H new ATOM 140 N THR A 10 -6.886 -8.607 -1.285 1.00 0.00 N ATOM 141 CA THR A 10 -7.886 -7.618 -0.918 1.00 0.00 C ATOM 142 C THR A 10 -7.546 -6.261 -1.537 1.00 0.00 C ATOM 143 O THR A 10 -7.711 -5.224 -0.897 1.00 0.00 O ATOM 144 CB THR A 10 -7.977 -7.583 0.609 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.759 -6.424 0.884 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.629 -7.288 1.270 1.00 0.00 C ATOM 0 H THR A 10 -5.920 -8.308 -1.151 1.00 0.00 H new ATOM 0 HA THR A 10 -8.868 -7.883 -1.311 1.00 0.00 H new ATOM 0 HB THR A 10 -8.357 -8.538 0.971 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.265 -5.623 0.610 1.00 0.00 H new ATOM 0 HG21 THR A 10 -6.750 -7.275 2.353 1.00 0.00 H new ATOM 0 HG22 THR A 10 -5.912 -8.061 0.995 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.263 -6.318 0.934 1.00 0.00 H new ATOM 154 N CYS A 11 -7.077 -6.312 -2.775 1.00 0.00 N ATOM 155 CA CYS A 11 -6.713 -5.100 -3.488 1.00 0.00 C ATOM 156 C CYS A 11 -6.937 -5.336 -4.983 1.00 0.00 C ATOM 157 O CYS A 11 -6.807 -6.461 -5.464 1.00 0.00 O ATOM 158 CB CYS A 11 -5.273 -4.677 -3.187 1.00 0.00 C ATOM 159 SG CYS A 11 -4.976 -2.873 -3.241 1.00 0.00 S ATOM 0 H CYS A 11 -6.941 -7.174 -3.303 1.00 0.00 H new ATOM 0 HA CYS A 11 -7.342 -4.276 -3.153 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -5.000 -5.047 -2.199 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.610 -5.162 -3.903 1.00 0.00 H new ATOM 164 N ALA A 12 -7.271 -4.257 -5.677 1.00 0.00 N ATOM 165 CA ALA A 12 -7.515 -4.333 -7.107 1.00 0.00 C ATOM 166 C ALA A 12 -6.211 -4.689 -7.824 1.00 0.00 C ATOM 167 O ALA A 12 -6.218 -5.004 -9.013 1.00 0.00 O ATOM 168 CB ALA A 12 -8.105 -3.009 -7.595 1.00 0.00 C ATOM 0 H ALA A 12 -7.378 -3.326 -5.275 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.240 -5.116 -7.332 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -8.288 -3.066 -8.668 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -9.044 -2.816 -7.076 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -7.404 -2.200 -7.389 1.00 0.00 H new ATOM 174 N TYR A 13 -5.123 -4.628 -7.071 1.00 0.00 N ATOM 175 CA TYR A 13 -3.814 -4.940 -7.620 1.00 0.00 C ATOM 176 C TYR A 13 -3.292 -6.269 -7.070 1.00 0.00 C ATOM 177 O TYR A 13 -3.664 -6.680 -5.972 1.00 0.00 O ATOM 178 CB TYR A 13 -2.885 -3.813 -7.163 1.00 0.00 C ATOM 179 CG TYR A 13 -3.066 -2.506 -7.938 1.00 0.00 C ATOM 180 CD1 TYR A 13 -4.113 -1.661 -7.631 1.00 0.00 C ATOM 181 CD2 TYR A 13 -2.181 -2.172 -8.943 1.00 0.00 C ATOM 182 CE1 TYR A 13 -4.283 -0.431 -8.360 1.00 0.00 C ATOM 183 CE2 TYR A 13 -2.351 -0.941 -9.672 1.00 0.00 C ATOM 184 CZ TYR A 13 -3.394 -0.132 -9.345 1.00 0.00 C ATOM 185 OH TYR A 13 -3.554 1.030 -10.033 1.00 0.00 O ATOM 0 H TYR A 13 -5.121 -4.367 -6.085 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.864 -5.026 -8.705 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -3.056 -3.622 -6.104 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.851 -4.144 -7.265 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -4.805 -1.922 -6.844 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -1.361 -2.833 -9.183 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -5.098 0.239 -8.130 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -1.666 -0.667 -10.460 1.00 0.00 H new ATOM 0 HH TYR A 13 -2.846 1.112 -10.705 1.00 0.00 H new ATOM 195 N GLY A 14 -2.437 -6.904 -7.859 1.00 0.00 N ATOM 196 CA GLY A 14 -1.860 -8.178 -7.465 1.00 0.00 C ATOM 197 C GLY A 14 -0.381 -8.022 -7.105 1.00 0.00 C ATOM 198 O GLY A 14 0.165 -8.821 -6.345 1.00 0.00 O ATOM 0 H GLY A 14 -2.130 -6.560 -8.769 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.405 -8.580 -6.611 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.966 -8.896 -8.278 1.00 0.00 H new ATOM 202 N ASP A 15 0.226 -6.988 -7.669 1.00 0.00 N ATOM 203 CA ASP A 15 1.632 -6.717 -7.418 1.00 0.00 C ATOM 204 C ASP A 15 1.761 -5.812 -6.191 1.00 0.00 C ATOM 205 O ASP A 15 0.910 -4.956 -5.955 1.00 0.00 O ATOM 206 CB ASP A 15 2.275 -5.999 -8.606 1.00 0.00 C ATOM 207 CG ASP A 15 1.800 -6.470 -9.981 1.00 0.00 C ATOM 208 OD1 ASP A 15 2.231 -7.572 -10.384 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.016 -5.717 -10.599 1.00 0.00 O ATOM 0 H ASP A 15 -0.230 -6.328 -8.299 1.00 0.00 H new ATOM 0 HA ASP A 15 2.136 -7.670 -7.257 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.077 -4.931 -8.516 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.356 -6.129 -8.548 1.00 0.00 H new ATOM 214 N SER A 16 2.832 -6.032 -5.443 1.00 0.00 N ATOM 215 CA SER A 16 3.083 -5.247 -4.247 1.00 0.00 C ATOM 216 C SER A 16 3.882 -3.992 -4.603 1.00 0.00 C ATOM 217 O SER A 16 3.725 -2.950 -3.967 1.00 0.00 O ATOM 218 CB SER A 16 3.829 -6.070 -3.194 1.00 0.00 C ATOM 219 OG SER A 16 3.846 -7.458 -3.516 1.00 0.00 O ATOM 0 H SER A 16 3.536 -6.743 -5.642 1.00 0.00 H new ATOM 0 HA SER A 16 2.123 -4.951 -3.825 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.852 -5.705 -3.107 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.357 -5.929 -2.222 1.00 0.00 H new ATOM 0 HG SER A 16 2.928 -7.774 -3.651 1.00 0.00 H new ATOM 225 N ASN A 17 4.722 -4.132 -5.618 1.00 0.00 N ATOM 226 CA ASN A 17 5.546 -3.022 -6.067 1.00 0.00 C ATOM 227 C ASN A 17 4.659 -1.976 -6.746 1.00 0.00 C ATOM 228 O ASN A 17 4.675 -0.805 -6.370 1.00 0.00 O ATOM 229 CB ASN A 17 6.591 -3.487 -7.082 1.00 0.00 C ATOM 230 CG ASN A 17 7.733 -2.475 -7.197 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.589 -1.301 -6.897 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.872 -2.993 -7.646 1.00 0.00 N ATOM 0 H ASN A 17 4.850 -4.997 -6.143 1.00 0.00 H new ATOM 0 HA ASN A 17 6.051 -2.603 -5.197 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.988 -4.456 -6.782 1.00 0.00 H new ATOM 0 HB3 ASN A 17 6.121 -3.623 -8.056 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.694 -2.399 -7.757 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.924 -3.985 -7.879 1.00 0.00 H new ATOM 239 N THR A 18 3.906 -2.437 -7.734 1.00 0.00 N ATOM 240 CA THR A 18 3.014 -1.556 -8.469 1.00 0.00 C ATOM 241 C THR A 18 1.918 -1.017 -7.547 1.00 0.00 C ATOM 242 O THR A 18 1.570 0.161 -7.614 1.00 0.00 O ATOM 243 CB THR A 18 2.471 -2.330 -9.672 1.00 0.00 C ATOM 244 OG1 THR A 18 2.407 -1.356 -10.710 1.00 0.00 O ATOM 245 CG2 THR A 18 1.017 -2.766 -9.479 1.00 0.00 C ATOM 0 H THR A 18 3.895 -3.409 -8.043 1.00 0.00 H new ATOM 0 HA THR A 18 3.542 -0.678 -8.841 1.00 0.00 H new ATOM 0 HB THR A 18 3.092 -3.208 -9.850 1.00 0.00 H new ATOM 0 HG1 THR A 18 2.066 -1.773 -11.529 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.680 -3.311 -10.361 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.944 -3.411 -8.604 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.390 -1.886 -9.335 1.00 0.00 H new ATOM 253 N ALA A 19 1.405 -1.905 -6.708 1.00 0.00 N ATOM 254 CA ALA A 19 0.356 -1.533 -5.775 1.00 0.00 C ATOM 255 C ALA A 19 0.833 -0.356 -4.921 1.00 0.00 C ATOM 256 O ALA A 19 0.190 0.692 -4.889 1.00 0.00 O ATOM 257 CB ALA A 19 -0.029 -2.748 -4.929 1.00 0.00 C ATOM 0 H ALA A 19 1.697 -2.881 -6.655 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.538 -1.212 -6.310 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.816 -2.469 -4.229 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.388 -3.545 -5.580 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.843 -3.097 -4.375 1.00 0.00 H new ATOM 263 N TRP A 20 1.955 -0.569 -4.250 1.00 0.00 N ATOM 264 CA TRP A 20 2.525 0.461 -3.399 1.00 0.00 C ATOM 265 C TRP A 20 2.706 1.725 -4.242 1.00 0.00 C ATOM 266 O TRP A 20 2.346 2.820 -3.811 1.00 0.00 O ATOM 267 CB TRP A 20 3.827 -0.019 -2.754 1.00 0.00 C ATOM 268 CG TRP A 20 4.596 1.078 -2.014 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.108 2.209 -2.517 1.00 0.00 C ATOM 270 CD2 TRP A 20 4.921 1.101 -0.608 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.737 2.957 -1.542 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.619 2.261 -0.345 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.634 0.172 0.407 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.089 2.601 0.930 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.111 0.525 1.675 1.00 0.00 C ATOM 276 CH2 TRP A 20 5.815 1.690 1.957 1.00 0.00 C ATOM 0 H TRP A 20 2.485 -1.440 -4.278 1.00 0.00 H new ATOM 0 HA TRP A 20 1.856 0.689 -2.569 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.599 -0.824 -2.055 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.470 -0.441 -3.527 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.038 2.499 -3.555 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.202 3.855 -1.676 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.089 -0.742 0.223 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.633 3.516 1.111 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 4.919 -0.155 2.491 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.149 1.891 2.964 1.00 0.00 H new ATOM 287 N THR A 21 3.263 1.532 -5.429 1.00 0.00 N ATOM 288 CA THR A 21 3.496 2.642 -6.336 1.00 0.00 C ATOM 289 C THR A 21 2.197 3.415 -6.577 1.00 0.00 C ATOM 290 O THR A 21 2.138 4.623 -6.350 1.00 0.00 O ATOM 291 CB THR A 21 4.117 2.084 -7.617 1.00 0.00 C ATOM 292 OG1 THR A 21 5.506 2.370 -7.483 1.00 0.00 O ATOM 293 CG2 THR A 21 3.694 2.866 -8.863 1.00 0.00 C ATOM 0 H THR A 21 3.560 0.623 -5.783 1.00 0.00 H new ATOM 0 HA THR A 21 4.192 3.363 -5.908 1.00 0.00 H new ATOM 0 HB THR A 21 3.833 1.038 -7.731 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.986 2.040 -8.271 1.00 0.00 H new ATOM 0 HG21 THR A 21 4.163 2.428 -9.744 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.610 2.822 -8.969 1.00 0.00 H new ATOM 0 HG23 THR A 21 4.007 3.905 -8.764 1.00 0.00 H new ATOM 301 N THR A 22 1.189 2.687 -7.034 1.00 0.00 N ATOM 302 CA THR A 22 -0.105 3.289 -7.308 1.00 0.00 C ATOM 303 C THR A 22 -0.705 3.870 -6.026 1.00 0.00 C ATOM 304 O THR A 22 -1.459 4.841 -6.074 1.00 0.00 O ATOM 305 CB THR A 22 -0.989 2.229 -7.967 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.535 2.188 -9.317 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.450 2.672 -8.079 1.00 0.00 C ATOM 0 H THR A 22 1.242 1.686 -7.221 1.00 0.00 H new ATOM 0 HA THR A 22 -0.013 4.129 -7.996 1.00 0.00 H new ATOM 0 HB THR A 22 -0.933 1.303 -7.394 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.879 1.381 -9.753 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.034 1.883 -8.554 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.848 2.869 -7.083 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.510 3.580 -8.680 1.00 0.00 H new ATOM 315 N CYS A 23 -0.348 3.252 -4.910 1.00 0.00 N ATOM 316 CA CYS A 23 -0.842 3.695 -3.618 1.00 0.00 C ATOM 317 C CYS A 23 -0.150 5.014 -3.266 1.00 0.00 C ATOM 318 O CYS A 23 -0.779 5.925 -2.729 1.00 0.00 O ATOM 319 CB CYS A 23 -0.631 2.633 -2.537 1.00 0.00 C ATOM 320 SG CYS A 23 -2.151 2.121 -1.656 1.00 0.00 S ATOM 0 H CYS A 23 0.278 2.447 -4.874 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.919 3.854 -3.672 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -0.180 1.753 -2.995 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.084 3.014 -1.808 1.00 0.00 H new ATOM 325 N THR A 24 1.135 5.073 -3.582 1.00 0.00 N ATOM 326 CA THR A 24 1.919 6.265 -3.306 1.00 0.00 C ATOM 327 C THR A 24 1.758 7.283 -4.436 1.00 0.00 C ATOM 328 O THR A 24 2.678 7.488 -5.227 1.00 0.00 O ATOM 329 CB THR A 24 3.369 5.834 -3.077 1.00 0.00 C ATOM 330 OG1 THR A 24 3.596 4.838 -4.071 1.00 0.00 O ATOM 331 CG2 THR A 24 3.558 5.090 -1.754 1.00 0.00 C ATOM 0 H THR A 24 1.653 4.315 -4.026 1.00 0.00 H new ATOM 0 HA THR A 24 1.569 6.769 -2.405 1.00 0.00 H new ATOM 0 HB THR A 24 4.015 6.712 -3.094 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.511 3.949 -3.668 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.605 4.807 -1.642 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.267 5.738 -0.927 1.00 0.00 H new ATOM 0 HG23 THR A 24 2.937 4.194 -1.749 1.00 0.00 H new ATOM 339 N THR A 25 0.583 7.894 -4.476 1.00 0.00 N ATOM 340 CA THR A 25 0.290 8.886 -5.497 1.00 0.00 C ATOM 341 C THR A 25 -0.698 9.925 -4.963 1.00 0.00 C ATOM 342 O THR A 25 -1.429 9.659 -4.010 1.00 0.00 O ATOM 343 CB THR A 25 -0.214 8.151 -6.740 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.429 7.541 -6.313 1.00 0.00 O ATOM 345 CG2 THR A 25 0.680 6.970 -7.125 1.00 0.00 C ATOM 0 H THR A 25 -0.177 7.721 -3.818 1.00 0.00 H new ATOM 0 HA THR A 25 1.184 9.445 -5.773 1.00 0.00 H new ATOM 0 HB THR A 25 -0.273 8.849 -7.575 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.351 6.567 -6.391 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.277 6.483 -8.013 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.688 7.329 -7.333 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.713 6.255 -6.303 1.00 0.00 H new ATOM 353 N PRO A 26 -0.687 11.118 -5.616 1.00 0.00 N ATOM 354 CA PRO A 26 -1.573 12.198 -5.217 1.00 0.00 C ATOM 355 C PRO A 26 -3.010 11.924 -5.669 1.00 0.00 C ATOM 356 O PRO A 26 -3.271 11.770 -6.861 1.00 0.00 O ATOM 357 CB PRO A 26 -0.981 13.447 -5.849 1.00 0.00 C ATOM 358 CG PRO A 26 -0.058 12.958 -6.953 1.00 0.00 C ATOM 359 CD PRO A 26 0.166 11.468 -6.748 1.00 0.00 C ATOM 0 HA PRO A 26 -1.640 12.308 -4.135 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.764 14.090 -6.251 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.432 14.035 -5.113 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.500 13.146 -7.931 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.890 13.494 -6.923 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.105 10.901 -7.638 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.213 11.250 -6.537 1.00 0.00 H new ATOM 367 N GLY A 27 -3.903 11.871 -4.692 1.00 0.00 N ATOM 368 CA GLY A 27 -5.306 11.618 -4.974 1.00 0.00 C ATOM 369 C GLY A 27 -6.176 11.942 -3.758 1.00 0.00 C ATOM 370 O GLY A 27 -5.817 12.788 -2.940 1.00 0.00 O ATOM 0 H GLY A 27 -3.683 11.999 -3.704 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.624 12.221 -5.824 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.442 10.574 -5.255 1.00 0.00 H new ATOM 374 N GLN A 28 -7.305 11.252 -3.677 1.00 0.00 N ATOM 375 CA GLN A 28 -8.229 11.455 -2.575 1.00 0.00 C ATOM 376 C GLN A 28 -8.110 10.313 -1.564 1.00 0.00 C ATOM 377 O GLN A 28 -8.080 10.549 -0.357 1.00 0.00 O ATOM 378 CB GLN A 28 -9.666 11.590 -3.083 1.00 0.00 C ATOM 379 CG GLN A 28 -10.533 12.352 -2.078 1.00 0.00 C ATOM 380 CD GLN A 28 -11.135 13.607 -2.714 1.00 0.00 C ATOM 381 OE1 GLN A 28 -12.252 13.610 -3.206 1.00 0.00 O ATOM 382 NE2 GLN A 28 -10.336 14.669 -2.677 1.00 0.00 N ATOM 0 H GLN A 28 -7.600 10.552 -4.357 1.00 0.00 H new ATOM 0 HA GLN A 28 -7.966 12.386 -2.073 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.670 12.111 -4.040 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.089 10.600 -3.257 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -11.332 11.704 -1.717 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -9.932 12.631 -1.212 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -9.412 14.598 -2.250 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -10.647 15.555 -3.076 1.00 0.00 H new ATOM 391 N THR A 29 -8.043 9.101 -2.094 1.00 0.00 N ATOM 392 CA THR A 29 -7.928 7.922 -1.253 1.00 0.00 C ATOM 393 C THR A 29 -6.546 7.284 -1.416 1.00 0.00 C ATOM 394 O THR A 29 -6.425 6.062 -1.471 1.00 0.00 O ATOM 395 CB THR A 29 -9.078 6.976 -1.604 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.955 6.786 -3.011 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.449 7.634 -1.435 1.00 0.00 C ATOM 0 H THR A 29 -8.066 8.910 -3.096 1.00 0.00 H new ATOM 0 HA THR A 29 -8.011 8.180 -0.197 1.00 0.00 H new ATOM 0 HB THR A 29 -9.022 6.087 -0.975 1.00 0.00 H new ATOM 0 HG1 THR A 29 -9.662 6.183 -3.323 1.00 0.00 H new ATOM 0 HG21 THR A 29 -11.230 6.920 -1.697 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.577 7.948 -0.399 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.518 8.504 -2.089 1.00 0.00 H new ATOM 405 N CYS A 30 -5.539 8.142 -1.487 1.00 0.00 N ATOM 406 CA CYS A 30 -4.171 7.678 -1.643 1.00 0.00 C ATOM 407 C CYS A 30 -3.793 6.872 -0.398 1.00 0.00 C ATOM 408 O CYS A 30 -3.429 5.701 -0.500 1.00 0.00 O ATOM 409 CB CYS A 30 -3.204 8.839 -1.885 1.00 0.00 C ATOM 410 SG CYS A 30 -1.458 8.484 -1.467 1.00 0.00 S ATOM 0 H CYS A 30 -5.643 9.156 -1.439 1.00 0.00 H new ATOM 0 HA CYS A 30 -4.099 7.041 -2.524 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.260 9.127 -2.935 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.536 9.697 -1.301 1.00 0.00 H new ATOM 415 N TYR A 31 -3.893 7.530 0.747 1.00 0.00 N ATOM 416 CA TYR A 31 -3.567 6.889 2.010 1.00 0.00 C ATOM 417 C TYR A 31 -4.551 5.760 2.322 1.00 0.00 C ATOM 418 O TYR A 31 -4.174 4.748 2.910 1.00 0.00 O ATOM 419 CB TYR A 31 -3.697 7.974 3.080 1.00 0.00 C ATOM 420 CG TYR A 31 -3.961 7.433 4.486 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.958 6.778 5.173 1.00 0.00 C ATOM 422 CD2 TYR A 31 -5.201 7.599 5.068 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.206 6.268 6.497 1.00 0.00 C ATOM 424 CE2 TYR A 31 -5.449 7.089 6.392 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.439 6.449 7.041 1.00 0.00 C ATOM 426 OH TYR A 31 -4.674 5.968 8.291 1.00 0.00 O ATOM 0 H TYR A 31 -4.195 8.501 0.827 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.567 6.456 1.974 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.782 8.566 3.096 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.508 8.648 2.803 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.987 6.648 4.717 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.986 8.111 4.531 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.430 5.754 7.045 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.415 7.212 6.859 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.597 6.171 8.551 1.00 0.00 H new ATOM 436 N THR A 32 -5.794 5.972 1.915 1.00 0.00 N ATOM 437 CA THR A 32 -6.835 4.985 2.144 1.00 0.00 C ATOM 438 C THR A 32 -6.535 3.703 1.366 1.00 0.00 C ATOM 439 O THR A 32 -6.842 2.605 1.829 1.00 0.00 O ATOM 440 CB THR A 32 -8.177 5.620 1.774 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.422 6.552 2.824 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.341 4.631 1.876 1.00 0.00 C ATOM 0 H THR A 32 -6.103 6.813 1.428 1.00 0.00 H new ATOM 0 HA THR A 32 -6.876 4.689 3.192 1.00 0.00 H new ATOM 0 HB THR A 32 -8.123 6.015 0.760 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.273 7.010 2.662 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.269 5.132 1.603 1.00 0.00 H new ATOM 0 HG22 THR A 32 -9.168 3.794 1.199 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.416 4.261 2.899 1.00 0.00 H new ATOM 450 N CYS A 33 -5.938 3.883 0.197 1.00 0.00 N ATOM 451 CA CYS A 33 -5.593 2.754 -0.649 1.00 0.00 C ATOM 452 C CYS A 33 -4.564 1.896 0.090 1.00 0.00 C ATOM 453 O CYS A 33 -4.616 0.669 0.031 1.00 0.00 O ATOM 454 CB CYS A 33 -5.079 3.208 -2.017 1.00 0.00 C ATOM 455 SG CYS A 33 -3.773 2.149 -2.737 1.00 0.00 S ATOM 0 H CYS A 33 -5.684 4.795 -0.184 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.485 2.160 -0.847 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.919 3.246 -2.710 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.694 4.224 -1.926 1.00 0.00 H new ATOM 460 N CYS A 34 -3.653 2.577 0.770 1.00 0.00 N ATOM 461 CA CYS A 34 -2.613 1.892 1.520 1.00 0.00 C ATOM 462 C CYS A 34 -3.284 0.992 2.560 1.00 0.00 C ATOM 463 O CYS A 34 -2.801 -0.103 2.843 1.00 0.00 O ATOM 464 CB CYS A 34 -1.638 2.879 2.165 1.00 0.00 C ATOM 465 SG CYS A 34 -0.736 3.948 0.984 1.00 0.00 S ATOM 0 H CYS A 34 -3.613 3.595 0.817 1.00 0.00 H new ATOM 0 HA CYS A 34 -2.016 1.281 0.843 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.190 3.513 2.859 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.912 2.319 2.754 1.00 0.00 H new ATOM 470 N SER A 35 -4.388 1.488 3.100 1.00 0.00 N ATOM 471 CA SER A 35 -5.131 0.742 4.102 1.00 0.00 C ATOM 472 C SER A 35 -5.965 -0.350 3.430 1.00 0.00 C ATOM 473 O SER A 35 -6.683 -1.089 4.101 1.00 0.00 O ATOM 474 CB SER A 35 -6.031 1.668 4.923 1.00 0.00 C ATOM 475 OG SER A 35 -6.491 1.043 6.118 1.00 0.00 O ATOM 0 H SER A 35 -4.786 2.397 2.863 1.00 0.00 H new ATOM 0 HA SER A 35 -4.417 0.278 4.782 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.483 2.575 5.176 1.00 0.00 H new ATOM 0 HB3 SER A 35 -6.887 1.971 4.319 1.00 0.00 H new ATOM 0 HG SER A 35 -5.740 0.929 6.737 1.00 0.00 H new ATOM 481 N SER A 36 -5.843 -0.417 2.112 1.00 0.00 N ATOM 482 CA SER A 36 -6.577 -1.407 1.342 1.00 0.00 C ATOM 483 C SER A 36 -5.624 -2.154 0.407 1.00 0.00 C ATOM 484 O SER A 36 -6.064 -2.898 -0.468 1.00 0.00 O ATOM 485 CB SER A 36 -7.704 -0.754 0.540 1.00 0.00 C ATOM 486 OG SER A 36 -8.336 0.298 1.264 1.00 0.00 O ATOM 0 H SER A 36 -5.247 0.198 1.558 1.00 0.00 H new ATOM 0 HA SER A 36 -7.026 -2.118 2.036 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.303 -0.361 -0.394 1.00 0.00 H new ATOM 0 HB3 SER A 36 -8.445 -1.508 0.276 1.00 0.00 H new ATOM 0 HG SER A 36 -7.730 1.066 1.322 1.00 0.00 H new ATOM 492 N CYS A 37 -4.336 -1.931 0.625 1.00 0.00 N ATOM 493 CA CYS A 37 -3.317 -2.575 -0.187 1.00 0.00 C ATOM 494 C CYS A 37 -2.165 -2.991 0.729 1.00 0.00 C ATOM 495 O CYS A 37 -1.056 -3.246 0.261 1.00 0.00 O ATOM 496 CB CYS A 37 -2.843 -1.667 -1.324 1.00 0.00 C ATOM 497 SG CYS A 37 -3.119 -2.334 -3.005 1.00 0.00 S ATOM 0 H CYS A 37 -3.975 -1.313 1.352 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.736 -3.460 -0.667 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -3.354 -0.708 -1.241 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.778 -1.473 -1.196 1.00 0.00 H new ATOM 502 N PHE A 38 -2.466 -3.047 2.018 1.00 0.00 N ATOM 503 CA PHE A 38 -1.469 -3.428 3.004 1.00 0.00 C ATOM 504 C PHE A 38 -2.132 -3.945 4.282 1.00 0.00 C ATOM 505 O PHE A 38 -3.351 -3.866 4.430 1.00 0.00 O ATOM 506 CB PHE A 38 -0.664 -2.170 3.335 1.00 0.00 C ATOM 507 CG PHE A 38 0.137 -1.615 2.155 1.00 0.00 C ATOM 508 CD1 PHE A 38 1.013 -2.417 1.491 1.00 0.00 C ATOM 509 CD2 PHE A 38 -0.027 -0.321 1.770 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.756 -1.902 0.396 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.717 0.193 0.675 1.00 0.00 C ATOM 512 CZ PHE A 38 1.592 -0.608 0.011 1.00 0.00 C ATOM 0 H PHE A 38 -3.387 -2.835 2.403 1.00 0.00 H new ATOM 0 HA PHE A 38 -0.837 -4.223 2.607 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.346 -1.399 3.693 1.00 0.00 H new ATOM 0 HB3 PHE A 38 0.021 -2.394 4.153 1.00 0.00 H new ATOM 0 HD1 PHE A 38 1.143 -3.445 1.797 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.723 0.315 2.297 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.452 -2.538 -0.131 1.00 0.00 H new ATOM 0 HE2 PHE A 38 0.588 1.221 0.370 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.157 -0.217 -0.822 1.00 0.00 H new ATOM 522 N ASP A 39 -1.300 -4.464 5.173 1.00 0.00 N ATOM 523 CA ASP A 39 -1.790 -4.995 6.434 1.00 0.00 C ATOM 524 C ASP A 39 -1.378 -4.058 7.571 1.00 0.00 C ATOM 525 O ASP A 39 -1.966 -2.991 7.745 1.00 0.00 O ATOM 526 CB ASP A 39 -1.195 -6.375 6.720 1.00 0.00 C ATOM 527 CG ASP A 39 -1.517 -6.945 8.102 1.00 0.00 C ATOM 528 OD1 ASP A 39 -2.195 -6.227 8.868 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.079 -8.087 8.361 1.00 0.00 O ATOM 0 H ASP A 39 -0.290 -4.528 5.047 1.00 0.00 H new ATOM 0 HA ASP A 39 -2.875 -5.078 6.366 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -1.554 -7.073 5.963 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.112 -6.317 6.611 1.00 0.00 H new ATOM 534 N VAL A 40 -0.372 -4.490 8.317 1.00 0.00 N ATOM 535 CA VAL A 40 0.125 -3.704 9.432 1.00 0.00 C ATOM 536 C VAL A 40 1.311 -2.857 8.965 1.00 0.00 C ATOM 537 O VAL A 40 1.335 -1.645 9.176 1.00 0.00 O ATOM 538 CB VAL A 40 0.472 -4.621 10.607 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.703 -5.473 10.292 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.676 -3.815 11.891 1.00 0.00 C ATOM 0 H VAL A 40 0.113 -5.375 8.170 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.644 -3.019 9.788 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.370 -5.295 10.766 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.928 -6.116 11.143 1.00 0.00 H new ATOM 0 HG12 VAL A 40 1.504 -6.089 9.415 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.555 -4.822 10.093 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.921 -4.491 12.710 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.491 -3.105 11.750 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.239 -3.273 12.130 1.00 0.00 H new ATOM 550 N VAL A 41 2.267 -3.528 8.340 1.00 0.00 N ATOM 551 CA VAL A 41 3.453 -2.853 7.841 1.00 0.00 C ATOM 552 C VAL A 41 3.076 -2.000 6.628 1.00 0.00 C ATOM 553 O VAL A 41 2.999 -0.776 6.726 1.00 0.00 O ATOM 554 CB VAL A 41 4.548 -3.876 7.535 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.859 -3.181 7.163 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.749 -4.832 8.713 1.00 0.00 C ATOM 0 H VAL A 41 2.244 -4.533 8.168 1.00 0.00 H new ATOM 0 HA VAL A 41 3.857 -2.181 8.598 1.00 0.00 H new ATOM 0 HB VAL A 41 4.226 -4.465 6.676 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.621 -3.931 6.950 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.704 -2.561 6.280 1.00 0.00 H new ATOM 0 HG13 VAL A 41 6.188 -2.556 7.993 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.533 -5.549 8.470 1.00 0.00 H new ATOM 0 HG22 VAL A 41 5.038 -4.264 9.597 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.819 -5.364 8.912 1.00 0.00 H new ATOM 566 N GLY A 42 2.852 -2.679 5.513 1.00 0.00 N ATOM 567 CA GLY A 42 2.485 -1.999 4.283 1.00 0.00 C ATOM 568 C GLY A 42 1.657 -0.746 4.575 1.00 0.00 C ATOM 569 O GLY A 42 1.769 0.255 3.869 1.00 0.00 O ATOM 0 H GLY A 42 2.918 -3.694 5.436 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.385 -1.724 3.733 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.915 -2.675 3.645 1.00 0.00 H new ATOM 573 N GLU A 43 0.844 -0.843 5.616 1.00 0.00 N ATOM 574 CA GLU A 43 -0.003 0.270 6.010 1.00 0.00 C ATOM 575 C GLU A 43 0.832 1.359 6.688 1.00 0.00 C ATOM 576 O GLU A 43 0.838 2.507 6.246 1.00 0.00 O ATOM 577 CB GLU A 43 -1.137 -0.200 6.924 1.00 0.00 C ATOM 578 CG GLU A 43 -2.288 0.808 6.933 1.00 0.00 C ATOM 579 CD GLU A 43 -3.147 0.649 8.189 1.00 0.00 C ATOM 580 OE1 GLU A 43 -2.544 0.530 9.277 1.00 0.00 O ATOM 581 OE2 GLU A 43 -4.387 0.649 8.032 1.00 0.00 O ATOM 0 H GLU A 43 0.754 -1.675 6.199 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.455 0.692 5.112 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.502 -1.171 6.587 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.760 -0.335 7.938 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.889 1.821 6.887 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.906 0.668 6.046 1.00 0.00 H new ATOM 588 N GLN A 44 1.517 0.959 7.750 1.00 0.00 N ATOM 589 CA GLN A 44 2.354 1.886 8.493 1.00 0.00 C ATOM 590 C GLN A 44 3.601 2.242 7.682 1.00 0.00 C ATOM 591 O GLN A 44 4.288 3.215 7.988 1.00 0.00 O ATOM 592 CB GLN A 44 2.733 1.310 9.858 1.00 0.00 C ATOM 593 CG GLN A 44 3.959 0.401 9.748 1.00 0.00 C ATOM 594 CD GLN A 44 4.101 -0.482 10.989 1.00 0.00 C ATOM 595 OE1 GLN A 44 3.165 -1.124 11.436 1.00 0.00 O ATOM 596 NE2 GLN A 44 5.320 -0.477 11.520 1.00 0.00 N ATOM 0 H GLN A 44 1.509 0.006 8.113 1.00 0.00 H new ATOM 0 HA GLN A 44 1.785 2.799 8.667 1.00 0.00 H new ATOM 0 HB2 GLN A 44 2.939 2.122 10.555 1.00 0.00 H new ATOM 0 HB3 GLN A 44 1.893 0.747 10.265 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.873 -0.225 8.860 1.00 0.00 H new ATOM 0 HG3 GLN A 44 4.856 1.008 9.625 1.00 0.00 H new ATOM 0 HE21 GLN A 44 6.059 0.083 11.095 1.00 0.00 H new ATOM 0 HE22 GLN A 44 5.516 -1.034 12.352 1.00 0.00 H new ATOM 605 N ALA A 45 3.857 1.433 6.664 1.00 0.00 N ATOM 606 CA ALA A 45 5.010 1.650 5.806 1.00 0.00 C ATOM 607 C ALA A 45 4.641 2.647 4.705 1.00 0.00 C ATOM 608 O ALA A 45 5.403 3.568 4.416 1.00 0.00 O ATOM 609 CB ALA A 45 5.488 0.310 5.244 1.00 0.00 C ATOM 0 H ALA A 45 3.286 0.626 6.414 1.00 0.00 H new ATOM 0 HA ALA A 45 5.836 2.078 6.374 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.353 0.473 4.601 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.766 -0.351 6.065 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.686 -0.149 4.665 1.00 0.00 H new ATOM 615 N CYS A 46 3.472 2.427 4.120 1.00 0.00 N ATOM 616 CA CYS A 46 2.994 3.294 3.057 1.00 0.00 C ATOM 617 C CYS A 46 2.593 4.635 3.674 1.00 0.00 C ATOM 618 O CYS A 46 2.649 5.670 3.011 1.00 0.00 O ATOM 619 CB CYS A 46 1.839 2.655 2.283 1.00 0.00 C ATOM 620 SG CYS A 46 1.149 3.689 0.940 1.00 0.00 S ATOM 0 H CYS A 46 2.843 1.662 4.362 1.00 0.00 H new ATOM 0 HA CYS A 46 3.790 3.453 2.329 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.183 1.713 1.856 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.040 2.414 2.984 1.00 0.00 H new ATOM 625 N GLN A 47 2.197 4.574 4.937 1.00 0.00 N ATOM 626 CA GLN A 47 1.787 5.771 5.652 1.00 0.00 C ATOM 627 C GLN A 47 2.889 6.830 5.590 1.00 0.00 C ATOM 628 O GLN A 47 2.626 7.987 5.265 1.00 0.00 O ATOM 629 CB GLN A 47 1.420 5.446 7.101 1.00 0.00 C ATOM 630 CG GLN A 47 -0.052 5.759 7.377 1.00 0.00 C ATOM 631 CD GLN A 47 -0.238 6.316 8.790 1.00 0.00 C ATOM 632 OE1 GLN A 47 0.432 7.244 9.213 1.00 0.00 O ATOM 633 NE2 GLN A 47 -1.184 5.701 9.494 1.00 0.00 N ATOM 0 H GLN A 47 2.151 3.714 5.484 1.00 0.00 H new ATOM 0 HA GLN A 47 0.897 6.172 5.168 1.00 0.00 H new ATOM 0 HB2 GLN A 47 1.615 4.393 7.302 1.00 0.00 H new ATOM 0 HB3 GLN A 47 2.051 6.022 7.778 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.417 6.481 6.647 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.649 4.855 7.257 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -1.708 4.930 9.080 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -1.385 6.000 10.448 1.00 0.00 H new ATOM 642 N MET A 48 4.101 6.397 5.907 1.00 0.00 N ATOM 643 CA MET A 48 5.244 7.293 5.891 1.00 0.00 C ATOM 644 C MET A 48 5.535 7.787 4.472 1.00 0.00 C ATOM 645 O MET A 48 5.685 8.987 4.247 1.00 0.00 O ATOM 646 CB MET A 48 6.472 6.564 6.440 1.00 0.00 C ATOM 647 CG MET A 48 6.606 6.774 7.949 1.00 0.00 C ATOM 648 SD MET A 48 7.567 8.242 8.279 1.00 0.00 S ATOM 649 CE MET A 48 6.969 8.644 9.912 1.00 0.00 C ATOM 0 H MET A 48 4.316 5.437 6.176 1.00 0.00 H new ATOM 0 HA MET A 48 5.013 8.156 6.515 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.394 5.499 6.223 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.369 6.926 5.938 1.00 0.00 H new ATOM 0 HG2 MET A 48 5.618 6.867 8.401 1.00 0.00 H new ATOM 0 HG3 MET A 48 7.084 5.907 8.404 1.00 0.00 H new ATOM 0 HE1 MET A 48 7.470 9.543 10.272 1.00 0.00 H new ATOM 0 HE2 MET A 48 5.894 8.818 9.873 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.178 7.816 10.590 1.00 0.00 H new ATOM 659 N SER A 49 5.605 6.836 3.552 1.00 0.00 N ATOM 660 CA SER A 49 5.875 7.159 2.162 1.00 0.00 C ATOM 661 C SER A 49 4.701 7.939 1.568 1.00 0.00 C ATOM 662 O SER A 49 4.840 8.584 0.530 1.00 0.00 O ATOM 663 CB SER A 49 6.139 5.893 1.343 1.00 0.00 C ATOM 664 OG SER A 49 7.520 5.540 1.336 1.00 0.00 O ATOM 0 H SER A 49 5.479 5.842 3.742 1.00 0.00 H new ATOM 0 HA SER A 49 6.771 7.778 2.123 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.556 5.068 1.753 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.799 6.046 0.319 1.00 0.00 H new ATOM 0 HG SER A 49 7.736 5.082 0.497 1.00 0.00 H new ATOM 670 N ALA A 50 3.569 7.855 2.253 1.00 0.00 N ATOM 671 CA ALA A 50 2.371 8.545 1.807 1.00 0.00 C ATOM 672 C ALA A 50 2.719 9.997 1.471 1.00 0.00 C ATOM 673 O ALA A 50 2.732 10.855 2.352 1.00 0.00 O ATOM 674 CB ALA A 50 1.289 8.439 2.883 1.00 0.00 C ATOM 0 H ALA A 50 3.457 7.319 3.114 1.00 0.00 H new ATOM 0 HA ALA A 50 1.977 8.082 0.902 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.390 8.957 2.548 1.00 0.00 H new ATOM 0 HB2 ALA A 50 1.057 7.389 3.063 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.648 8.895 3.806 1.00 0.00 H new ATOM 680 N GLN A 51 2.993 10.227 0.196 1.00 0.00 N ATOM 681 CA GLN A 51 3.341 11.560 -0.267 1.00 0.00 C ATOM 682 C GLN A 51 2.216 12.131 -1.132 1.00 0.00 C ATOM 683 O GLN A 51 2.450 12.542 -2.268 1.00 0.00 O ATOM 684 CB GLN A 51 4.667 11.548 -1.029 1.00 0.00 C ATOM 685 CG GLN A 51 5.109 12.969 -1.384 1.00 0.00 C ATOM 686 CD GLN A 51 6.634 13.093 -1.351 1.00 0.00 C ATOM 687 OE1 GLN A 51 7.364 12.177 -1.691 1.00 0.00 O ATOM 688 NE2 GLN A 51 7.071 14.275 -0.925 1.00 0.00 N ATOM 0 H GLN A 51 2.981 9.513 -0.532 1.00 0.00 H new ATOM 0 HA GLN A 51 3.467 12.204 0.603 1.00 0.00 H new ATOM 0 HB2 GLN A 51 5.434 11.066 -0.423 1.00 0.00 H new ATOM 0 HB3 GLN A 51 4.562 10.958 -1.939 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.741 13.231 -2.376 1.00 0.00 H new ATOM 0 HG3 GLN A 51 4.668 13.677 -0.683 1.00 0.00 H new ATOM 0 HE21 GLN A 51 6.404 14.998 -0.656 1.00 0.00 H new ATOM 0 HE22 GLN A 51 8.073 14.458 -0.868 1.00 0.00 H new ATOM 697 N CYS A 52 1.020 12.140 -0.563 1.00 0.00 N ATOM 698 CA CYS A 52 -0.142 12.654 -1.268 1.00 0.00 C ATOM 699 C CYS A 52 -0.657 13.882 -0.515 1.00 0.00 C ATOM 700 O CYS A 52 -0.381 14.047 0.672 1.00 0.00 O ATOM 701 CB CYS A 52 -1.225 11.586 -1.427 1.00 0.00 C ATOM 702 SG CYS A 52 -1.091 10.177 -0.266 1.00 0.00 S ATOM 0 H CYS A 52 0.830 11.799 0.379 1.00 0.00 H new ATOM 0 HA CYS A 52 0.142 12.943 -2.280 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -2.200 12.055 -1.296 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -1.190 11.203 -2.447 1.00 0.00 H new TER 707 CYS A 52