USER MOD reduce.3.24.130724 H: found=0, std=0, add=324, rem=0, adj=19 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 30 CYS SG : rot -131:sc= 1.01 USER MOD Set 1.2: A 52 CYS SG : rot 180:sc= 0.901 USER MOD Single : A 1 ASN : amide:sc= 0.263 K(o=0.26,f=-5.9!) USER MOD Single : A 1 ASN N :NH3+ 148:sc= 1.9 (180deg=1.45) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 THR OG1 : rot -32:sc= 0.00653 USER MOD Single : A 13 TYR OH : rot 167:sc= -0.0771 USER MOD Single : A 16 SER OG : rot -140:sc= -0.0126 USER MOD Single : A 17 ASN : amide:sc=-0.00674 X(o=-0.0067,f=-0.26) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.00612 USER MOD Single : A 21 THR OG1 : rot 78:sc= 0.946 USER MOD Single : A 22 THR OG1 : rot 82:sc= 1.22 USER MOD Single : A 24 THR OG1 : rot -86:sc= 1.33 USER MOD Single : A 25 THR OG1 : rot -69:sc= 1.27 USER MOD Single : A 28 GLN :FLIP amide:sc= 0.0602 F(o=-1.2,f=0.06) USER MOD Single : A 29 THR OG1 : rot 38:sc= 0.139 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.0276 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 79:sc= 1.27 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 47 GLN : amide:sc= -0.549 X(o=-0.55,f=-0.46) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot 170:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -9.174 7.598 -4.446 1.00 0.00 N ATOM 2 CA ASN A 1 -8.058 7.174 -5.319 1.00 0.00 C ATOM 3 C ASN A 1 -6.800 7.013 -4.455 1.00 0.00 C ATOM 4 O ASN A 1 -6.791 7.522 -3.342 1.00 0.00 O ATOM 5 CB ASN A 1 -7.877 8.150 -6.496 1.00 0.00 C ATOM 6 CG ASN A 1 -6.924 9.285 -6.143 1.00 0.00 C ATOM 7 OD1 ASN A 1 -5.718 9.082 -6.102 1.00 0.00 O ATOM 8 ND2 ASN A 1 -7.432 10.463 -5.843 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.823 8.208 -4.983 1.00 0.00 H new ATOM 0 H2 ASN A 1 -9.688 6.760 -4.107 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.797 8.125 -3.633 1.00 0.00 H new ATOM 0 HA ASN A 1 -8.274 6.210 -5.779 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -7.495 7.609 -7.362 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -8.845 8.562 -6.780 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -6.817 11.229 -5.570 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -8.441 10.609 -5.884 1.00 0.00 H new ATOM 15 N PRO A 2 -5.739 6.315 -4.889 1.00 0.00 N ATOM 16 CA PRO A 2 -4.603 6.003 -4.022 1.00 0.00 C ATOM 17 C PRO A 2 -3.874 7.222 -3.442 1.00 0.00 C ATOM 18 O PRO A 2 -3.447 7.154 -2.290 1.00 0.00 O ATOM 19 CB PRO A 2 -3.716 5.043 -4.820 1.00 0.00 C ATOM 20 CG PRO A 2 -4.133 5.261 -6.265 1.00 0.00 C ATOM 21 CD PRO A 2 -5.600 5.655 -6.173 1.00 0.00 C ATOM 0 HA PRO A 2 -4.949 5.528 -3.104 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.659 5.263 -4.673 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.872 4.009 -4.513 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.539 6.043 -6.737 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -4.000 4.357 -6.859 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.881 6.320 -6.990 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -6.247 4.780 -6.238 1.00 0.00 H new ATOM 29 N GLU A 3 -3.781 8.343 -4.155 1.00 0.00 N ATOM 30 CA GLU A 3 -3.116 9.556 -3.681 1.00 0.00 C ATOM 31 C GLU A 3 -3.954 10.190 -2.561 1.00 0.00 C ATOM 32 O GLU A 3 -3.416 10.736 -1.594 1.00 0.00 O ATOM 33 CB GLU A 3 -2.948 10.497 -4.884 1.00 0.00 C ATOM 34 CG GLU A 3 -1.958 11.642 -4.646 1.00 0.00 C ATOM 35 CD GLU A 3 -1.819 12.519 -5.895 1.00 0.00 C ATOM 36 OE1 GLU A 3 -2.840 13.023 -6.416 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.696 12.688 -6.425 1.00 0.00 O ATOM 0 H GLU A 3 -4.171 8.436 -5.093 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.132 9.340 -3.264 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.615 9.915 -5.744 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.920 10.918 -5.141 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -2.295 12.250 -3.807 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.984 11.235 -4.374 1.00 0.00 H new ATOM 44 N ASP A 4 -5.277 10.021 -2.662 1.00 0.00 N ATOM 45 CA ASP A 4 -6.296 10.424 -1.690 1.00 0.00 C ATOM 46 C ASP A 4 -6.206 9.629 -0.392 1.00 0.00 C ATOM 47 O ASP A 4 -6.812 10.012 0.609 1.00 0.00 O ATOM 48 CB ASP A 4 -7.698 10.136 -2.256 1.00 0.00 C ATOM 49 CG ASP A 4 -8.707 11.279 -2.234 1.00 0.00 C ATOM 50 OD1 ASP A 4 -8.528 12.288 -1.520 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.731 11.123 -2.944 1.00 0.00 O ATOM 0 H ASP A 4 -5.690 9.570 -3.478 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.128 11.483 -1.496 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.584 9.806 -3.289 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.122 9.300 -1.699 1.00 0.00 H new ATOM 56 N TRP A 5 -5.527 8.481 -0.432 1.00 0.00 N ATOM 57 CA TRP A 5 -5.454 7.538 0.671 1.00 0.00 C ATOM 58 C TRP A 5 -4.028 7.410 1.214 1.00 0.00 C ATOM 59 O TRP A 5 -3.783 6.569 2.072 1.00 0.00 O ATOM 60 CB TRP A 5 -6.007 6.181 0.255 1.00 0.00 C ATOM 61 CG TRP A 5 -7.427 6.206 -0.201 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.431 6.903 0.375 1.00 0.00 C ATOM 63 CD2 TRP A 5 -8.009 5.542 -1.352 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.588 6.714 -0.347 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.377 5.910 -1.443 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.501 4.680 -2.339 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -10.196 5.460 -2.484 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.301 4.230 -3.405 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.654 4.615 -3.471 1.00 0.00 C ATOM 0 H TRP A 5 -5.003 8.180 -1.254 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.072 7.927 1.480 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.388 5.781 -0.548 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -5.921 5.494 1.097 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.340 7.512 1.262 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.490 7.120 -0.100 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.473 4.356 -2.278 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.233 5.758 -2.530 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.880 3.593 -4.169 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -10.277 4.262 -4.280 1.00 0.00 H new ATOM 80 N PHE A 6 -3.080 8.173 0.668 1.00 0.00 N ATOM 81 CA PHE A 6 -1.667 8.155 1.022 1.00 0.00 C ATOM 82 C PHE A 6 -1.500 8.558 2.491 1.00 0.00 C ATOM 83 O PHE A 6 -1.878 9.678 2.834 1.00 0.00 O ATOM 84 CB PHE A 6 -0.947 9.147 0.103 1.00 0.00 C ATOM 85 CG PHE A 6 0.560 9.159 0.252 1.00 0.00 C ATOM 86 CD1 PHE A 6 1.305 8.067 -0.219 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.224 10.245 0.853 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.701 8.052 -0.094 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.624 10.221 0.991 1.00 0.00 C ATOM 90 CZ PHE A 6 3.364 9.113 0.543 1.00 0.00 C ATOM 0 H PHE A 6 -3.290 8.850 -0.066 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.245 7.158 0.897 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.196 8.911 -0.932 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.327 10.149 0.301 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.799 7.232 -0.681 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.660 11.095 1.207 1.00 0.00 H new ATOM 0 HE1 PHE A 6 3.268 7.222 -0.489 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.133 11.059 1.444 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.434 9.078 0.688 1.00 0.00 H new ATOM 100 N THR A 7 -0.935 7.701 3.351 1.00 0.00 N ATOM 101 CA THR A 7 -0.633 8.073 4.733 1.00 0.00 C ATOM 102 C THR A 7 0.880 7.859 4.971 1.00 0.00 C ATOM 103 O THR A 7 1.343 6.718 5.065 1.00 0.00 O ATOM 104 CB THR A 7 -1.646 7.453 5.733 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.414 6.118 6.140 1.00 0.00 O ATOM 106 CG2 THR A 7 -3.080 7.492 5.205 1.00 0.00 C ATOM 0 H THR A 7 -0.678 6.744 3.110 1.00 0.00 H new ATOM 0 HA THR A 7 -0.793 9.133 4.930 1.00 0.00 H new ATOM 0 HB THR A 7 -1.495 8.095 6.601 1.00 0.00 H new ATOM 0 HG1 THR A 7 -2.114 5.841 6.768 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.751 7.047 5.940 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.374 8.526 5.025 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.140 6.931 4.273 1.00 0.00 H new ATOM 114 N PRO A 8 1.718 8.915 4.913 1.00 0.00 N ATOM 115 CA PRO A 8 3.172 8.771 4.932 1.00 0.00 C ATOM 116 C PRO A 8 3.697 8.383 6.312 1.00 0.00 C ATOM 117 O PRO A 8 4.686 7.660 6.403 1.00 0.00 O ATOM 118 CB PRO A 8 3.735 10.126 4.496 1.00 0.00 C ATOM 119 CG PRO A 8 2.632 11.123 4.837 1.00 0.00 C ATOM 120 CD PRO A 8 1.350 10.307 4.721 1.00 0.00 C ATOM 0 HA PRO A 8 3.484 7.968 4.265 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.659 10.360 5.024 1.00 0.00 H new ATOM 0 HB3 PRO A 8 3.965 10.137 3.431 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.757 11.529 5.841 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.631 11.968 4.149 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.623 10.621 5.470 1.00 0.00 H new ATOM 0 HD3 PRO A 8 0.886 10.453 3.745 1.00 0.00 H new ATOM 128 N ASP A 9 3.019 8.806 7.383 1.00 0.00 N ATOM 129 CA ASP A 9 3.479 8.697 8.772 1.00 0.00 C ATOM 130 C ASP A 9 3.756 7.256 9.185 1.00 0.00 C ATOM 131 O ASP A 9 4.486 7.013 10.145 1.00 0.00 O ATOM 132 CB ASP A 9 2.406 9.282 9.716 1.00 0.00 C ATOM 133 CG ASP A 9 2.858 10.507 10.508 1.00 0.00 C ATOM 134 OD1 ASP A 9 3.763 11.255 10.065 1.00 0.00 O ATOM 135 OD2 ASP A 9 2.321 10.750 11.614 1.00 0.00 O ATOM 0 H ASP A 9 2.104 9.249 7.305 1.00 0.00 H new ATOM 0 HA ASP A 9 4.413 9.253 8.845 1.00 0.00 H new ATOM 0 HB2 ASP A 9 1.529 9.550 9.127 1.00 0.00 H new ATOM 0 HB3 ASP A 9 2.095 8.507 10.416 1.00 0.00 H new ATOM 140 N THR A 10 3.151 6.295 8.492 1.00 0.00 N ATOM 141 CA THR A 10 3.234 4.878 8.788 1.00 0.00 C ATOM 142 C THR A 10 4.005 4.121 7.693 1.00 0.00 C ATOM 143 O THR A 10 4.325 2.941 7.875 1.00 0.00 O ATOM 144 CB THR A 10 1.798 4.385 9.047 1.00 0.00 C ATOM 145 OG1 THR A 10 1.756 3.106 9.652 1.00 0.00 O ATOM 146 CG2 THR A 10 0.938 4.378 7.781 1.00 0.00 C ATOM 0 H THR A 10 2.569 6.495 7.679 1.00 0.00 H new ATOM 0 HA THR A 10 3.820 4.680 9.685 1.00 0.00 H new ATOM 0 HB THR A 10 1.379 5.109 9.746 1.00 0.00 H new ATOM 0 HG1 THR A 10 2.517 2.572 9.342 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.063 4.022 8.023 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.876 5.389 7.378 1.00 0.00 H new ATOM 0 HG23 THR A 10 1.388 3.718 7.039 1.00 0.00 H new ATOM 154 N CYS A 11 4.366 4.769 6.577 1.00 0.00 N ATOM 155 CA CYS A 11 4.840 4.113 5.363 1.00 0.00 C ATOM 156 C CYS A 11 6.263 4.555 5.032 1.00 0.00 C ATOM 157 O CYS A 11 6.579 5.743 5.027 1.00 0.00 O ATOM 158 CB CYS A 11 3.910 4.464 4.204 1.00 0.00 C ATOM 159 SG CYS A 11 4.054 3.387 2.753 1.00 0.00 S ATOM 0 H CYS A 11 4.334 5.785 6.497 1.00 0.00 H new ATOM 0 HA CYS A 11 4.842 3.035 5.523 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.881 4.431 4.561 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.108 5.491 3.897 1.00 0.00 H new ATOM 164 N ALA A 12 7.126 3.592 4.707 1.00 0.00 N ATOM 165 CA ALA A 12 8.523 3.828 4.377 1.00 0.00 C ATOM 166 C ALA A 12 8.647 3.977 2.854 1.00 0.00 C ATOM 167 O ALA A 12 9.445 3.276 2.220 1.00 0.00 O ATOM 168 CB ALA A 12 9.381 2.689 4.956 1.00 0.00 C ATOM 0 H ALA A 12 6.863 2.607 4.666 1.00 0.00 H new ATOM 0 HA ALA A 12 8.892 4.751 4.823 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.429 2.862 4.711 1.00 0.00 H new ATOM 0 HB2 ALA A 12 9.262 2.658 6.039 1.00 0.00 H new ATOM 0 HB3 ALA A 12 9.061 1.739 4.529 1.00 0.00 H new ATOM 174 N TYR A 13 7.815 4.849 2.283 1.00 0.00 N ATOM 175 CA TYR A 13 7.882 5.340 0.920 1.00 0.00 C ATOM 176 C TYR A 13 7.665 6.842 0.939 1.00 0.00 C ATOM 177 O TYR A 13 7.254 7.410 1.952 1.00 0.00 O ATOM 178 CB TYR A 13 6.855 4.620 0.030 1.00 0.00 C ATOM 179 CG TYR A 13 7.329 3.234 -0.294 1.00 0.00 C ATOM 180 CD1 TYR A 13 8.306 3.074 -1.284 1.00 0.00 C ATOM 181 CD2 TYR A 13 6.949 2.150 0.507 1.00 0.00 C ATOM 182 CE1 TYR A 13 8.982 1.862 -1.416 1.00 0.00 C ATOM 183 CE2 TYR A 13 7.609 0.921 0.381 1.00 0.00 C ATOM 184 CZ TYR A 13 8.670 0.799 -0.545 1.00 0.00 C ATOM 185 OH TYR A 13 9.448 -0.310 -0.552 1.00 0.00 O ATOM 0 H TYR A 13 7.031 5.251 2.797 1.00 0.00 H new ATOM 0 HA TYR A 13 8.863 5.131 0.492 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.892 4.573 0.539 1.00 0.00 H new ATOM 0 HB3 TYR A 13 6.702 5.184 -0.890 1.00 0.00 H new ATOM 0 HD1 TYR A 13 8.537 3.893 -1.949 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.147 2.262 1.222 1.00 0.00 H new ATOM 0 HE1 TYR A 13 9.737 1.739 -2.178 1.00 0.00 H new ATOM 0 HE2 TYR A 13 7.311 0.076 0.984 1.00 0.00 H new ATOM 0 HH TYR A 13 9.246 -0.856 0.236 1.00 0.00 H new ATOM 195 N GLY A 14 7.920 7.487 -0.192 1.00 0.00 N ATOM 196 CA GLY A 14 7.787 8.915 -0.356 1.00 0.00 C ATOM 197 C GLY A 14 7.085 9.312 -1.642 1.00 0.00 C ATOM 198 O GLY A 14 7.321 10.419 -2.126 1.00 0.00 O ATOM 0 H GLY A 14 8.233 7.012 -1.039 1.00 0.00 H new ATOM 0 HA2 GLY A 14 7.234 9.320 0.491 1.00 0.00 H new ATOM 0 HA3 GLY A 14 8.778 9.369 -0.337 1.00 0.00 H new ATOM 202 N ASP A 15 6.295 8.412 -2.238 1.00 0.00 N ATOM 203 CA ASP A 15 5.390 8.744 -3.333 1.00 0.00 C ATOM 204 C ASP A 15 4.232 7.766 -3.295 1.00 0.00 C ATOM 205 O ASP A 15 4.457 6.582 -3.030 1.00 0.00 O ATOM 206 CB ASP A 15 6.082 8.639 -4.703 1.00 0.00 C ATOM 207 CG ASP A 15 6.725 9.945 -5.158 1.00 0.00 C ATOM 208 OD1 ASP A 15 6.059 11.006 -5.145 1.00 0.00 O ATOM 209 OD2 ASP A 15 7.903 9.903 -5.584 1.00 0.00 O ATOM 0 H ASP A 15 6.269 7.428 -1.969 1.00 0.00 H new ATOM 0 HA ASP A 15 5.055 9.774 -3.207 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.846 7.863 -4.657 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.351 8.324 -5.448 1.00 0.00 H new ATOM 214 N SER A 16 3.019 8.235 -3.598 1.00 0.00 N ATOM 215 CA SER A 16 1.827 7.399 -3.599 1.00 0.00 C ATOM 216 C SER A 16 1.946 6.229 -4.581 1.00 0.00 C ATOM 217 O SER A 16 1.561 5.115 -4.224 1.00 0.00 O ATOM 218 CB SER A 16 0.587 8.285 -3.811 1.00 0.00 C ATOM 219 OG SER A 16 -0.568 7.529 -4.082 1.00 0.00 O ATOM 0 H SER A 16 2.841 9.207 -3.849 1.00 0.00 H new ATOM 0 HA SER A 16 1.714 6.917 -2.628 1.00 0.00 H new ATOM 0 HB2 SER A 16 0.421 8.893 -2.921 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.771 8.972 -4.637 1.00 0.00 H new ATOM 0 HG SER A 16 -1.097 7.977 -4.775 1.00 0.00 H new ATOM 225 N ASN A 17 2.524 6.431 -5.773 1.00 0.00 N ATOM 226 CA ASN A 17 2.714 5.334 -6.712 1.00 0.00 C ATOM 227 C ASN A 17 3.728 4.373 -6.130 1.00 0.00 C ATOM 228 O ASN A 17 3.404 3.207 -5.987 1.00 0.00 O ATOM 229 CB ASN A 17 3.119 5.812 -8.108 1.00 0.00 C ATOM 230 CG ASN A 17 3.039 4.647 -9.092 1.00 0.00 C ATOM 231 OD1 ASN A 17 1.997 4.014 -9.237 1.00 0.00 O ATOM 232 ND2 ASN A 17 4.112 4.328 -9.789 1.00 0.00 N ATOM 0 H ASN A 17 2.862 7.336 -6.101 1.00 0.00 H new ATOM 0 HA ASN A 17 1.761 4.824 -6.851 1.00 0.00 H new ATOM 0 HB2 ASN A 17 2.463 6.620 -8.431 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.132 6.214 -8.086 1.00 0.00 H new ATOM 0 HD21 ASN A 17 4.078 3.553 -10.451 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.976 4.856 -9.666 1.00 0.00 H new ATOM 239 N THR A 18 4.913 4.832 -5.727 1.00 0.00 N ATOM 240 CA THR A 18 5.949 3.929 -5.244 1.00 0.00 C ATOM 241 C THR A 18 5.465 3.085 -4.046 1.00 0.00 C ATOM 242 O THR A 18 5.777 1.890 -3.972 1.00 0.00 O ATOM 243 CB THR A 18 7.227 4.726 -4.933 1.00 0.00 C ATOM 244 OG1 THR A 18 7.488 5.677 -5.958 1.00 0.00 O ATOM 245 CG2 THR A 18 8.444 3.804 -4.833 1.00 0.00 C ATOM 0 H THR A 18 5.175 5.818 -5.726 1.00 0.00 H new ATOM 0 HA THR A 18 6.184 3.211 -6.030 1.00 0.00 H new ATOM 0 HB THR A 18 7.063 5.229 -3.980 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.304 6.175 -5.742 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.332 4.396 -4.612 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.285 3.077 -4.036 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.583 3.281 -5.779 1.00 0.00 H new ATOM 253 N ALA A 19 4.659 3.677 -3.153 1.00 0.00 N ATOM 254 CA ALA A 19 3.960 2.967 -2.093 1.00 0.00 C ATOM 255 C ALA A 19 3.012 1.927 -2.697 1.00 0.00 C ATOM 256 O ALA A 19 3.241 0.733 -2.521 1.00 0.00 O ATOM 257 CB ALA A 19 3.220 3.958 -1.184 1.00 0.00 C ATOM 0 H ALA A 19 4.477 4.681 -3.154 1.00 0.00 H new ATOM 0 HA ALA A 19 4.684 2.437 -1.474 1.00 0.00 H new ATOM 0 HB1 ALA A 19 2.702 3.412 -0.396 1.00 0.00 H new ATOM 0 HB2 ALA A 19 3.937 4.647 -0.737 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.495 4.520 -1.773 1.00 0.00 H new ATOM 263 N TRP A 20 1.964 2.357 -3.414 1.00 0.00 N ATOM 264 CA TRP A 20 0.926 1.498 -3.979 1.00 0.00 C ATOM 265 C TRP A 20 1.527 0.355 -4.794 1.00 0.00 C ATOM 266 O TRP A 20 1.171 -0.802 -4.570 1.00 0.00 O ATOM 267 CB TRP A 20 -0.029 2.347 -4.828 1.00 0.00 C ATOM 268 CG TRP A 20 -1.120 1.587 -5.519 1.00 0.00 C ATOM 269 CD1 TRP A 20 -1.006 0.979 -6.720 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.493 1.353 -5.091 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.209 0.402 -7.071 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.169 0.616 -6.107 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.242 1.711 -3.954 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.527 0.279 -6.012 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.616 1.411 -3.862 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.259 0.699 -4.890 1.00 0.00 C ATOM 0 H TRP A 20 1.815 3.345 -3.620 1.00 0.00 H new ATOM 0 HA TRP A 20 0.365 1.041 -3.164 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.484 3.102 -4.187 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.554 2.877 -5.581 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.106 0.949 -7.317 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.367 -0.117 -7.935 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.755 2.224 -3.138 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.004 -0.296 -6.792 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.178 1.730 -2.997 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.313 0.476 -4.817 1.00 0.00 H new ATOM 287 N THR A 21 2.439 0.655 -5.718 1.00 0.00 N ATOM 288 CA THR A 21 3.144 -0.320 -6.526 1.00 0.00 C ATOM 289 C THR A 21 3.808 -1.346 -5.611 1.00 0.00 C ATOM 290 O THR A 21 3.535 -2.532 -5.769 1.00 0.00 O ATOM 291 CB THR A 21 4.157 0.368 -7.452 1.00 0.00 C ATOM 292 OG1 THR A 21 3.612 1.465 -8.159 1.00 0.00 O ATOM 293 CG2 THR A 21 4.663 -0.583 -8.526 1.00 0.00 C ATOM 0 H THR A 21 2.711 1.616 -5.926 1.00 0.00 H new ATOM 0 HA THR A 21 2.436 -0.842 -7.170 1.00 0.00 H new ATOM 0 HB THR A 21 4.950 0.699 -6.781 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.549 2.240 -7.562 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.378 -0.064 -9.164 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.150 -1.437 -8.056 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.824 -0.930 -9.129 1.00 0.00 H new ATOM 301 N THR A 22 4.611 -0.936 -4.623 1.00 0.00 N ATOM 302 CA THR A 22 5.229 -1.889 -3.706 1.00 0.00 C ATOM 303 C THR A 22 4.164 -2.734 -3.003 1.00 0.00 C ATOM 304 O THR A 22 4.255 -3.957 -3.010 1.00 0.00 O ATOM 305 CB THR A 22 6.149 -1.173 -2.713 1.00 0.00 C ATOM 306 OG1 THR A 22 7.130 -0.444 -3.435 1.00 0.00 O ATOM 307 CG2 THR A 22 6.815 -2.210 -1.803 1.00 0.00 C ATOM 0 H THR A 22 4.844 0.040 -4.442 1.00 0.00 H new ATOM 0 HA THR A 22 5.852 -2.572 -4.283 1.00 0.00 H new ATOM 0 HB THR A 22 5.574 -0.482 -2.096 1.00 0.00 H new ATOM 0 HG1 THR A 22 6.750 0.408 -3.735 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.471 -1.704 -1.094 1.00 0.00 H new ATOM 0 HG22 THR A 22 6.049 -2.762 -1.258 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.400 -2.903 -2.408 1.00 0.00 H new ATOM 315 N CYS A 23 3.111 -2.115 -2.467 1.00 0.00 N ATOM 316 CA CYS A 23 2.036 -2.840 -1.809 1.00 0.00 C ATOM 317 C CYS A 23 1.274 -3.795 -2.744 1.00 0.00 C ATOM 318 O CYS A 23 0.470 -4.591 -2.262 1.00 0.00 O ATOM 319 CB CYS A 23 1.023 -1.865 -1.205 1.00 0.00 C ATOM 320 SG CYS A 23 1.480 -0.456 -0.144 1.00 0.00 S ATOM 0 H CYS A 23 2.984 -1.103 -2.479 1.00 0.00 H new ATOM 0 HA CYS A 23 2.521 -3.437 -1.037 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.464 -1.448 -2.043 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.325 -2.470 -0.626 1.00 0.00 H new ATOM 325 N THR A 24 1.498 -3.746 -4.056 1.00 0.00 N ATOM 326 CA THR A 24 0.817 -4.567 -5.044 1.00 0.00 C ATOM 327 C THR A 24 1.807 -5.427 -5.855 1.00 0.00 C ATOM 328 O THR A 24 1.391 -6.064 -6.825 1.00 0.00 O ATOM 329 CB THR A 24 -0.104 -3.671 -5.907 1.00 0.00 C ATOM 330 OG1 THR A 24 0.605 -2.592 -6.476 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.262 -3.028 -5.132 1.00 0.00 C ATOM 0 H THR A 24 2.181 -3.112 -4.469 1.00 0.00 H new ATOM 0 HA THR A 24 0.178 -5.294 -4.543 1.00 0.00 H new ATOM 0 HB THR A 24 -0.494 -4.359 -6.657 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.632 -1.847 -5.840 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.858 -2.417 -5.810 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.889 -3.808 -4.700 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.863 -2.401 -4.335 1.00 0.00 H new ATOM 339 N THR A 25 3.094 -5.479 -5.485 1.00 0.00 N ATOM 340 CA THR A 25 4.138 -6.227 -6.187 1.00 0.00 C ATOM 341 C THR A 25 5.010 -6.979 -5.158 1.00 0.00 C ATOM 342 O THR A 25 5.001 -6.630 -3.977 1.00 0.00 O ATOM 343 CB THR A 25 4.951 -5.262 -7.080 1.00 0.00 C ATOM 344 OG1 THR A 25 5.501 -4.197 -6.342 1.00 0.00 O ATOM 345 CG2 THR A 25 4.126 -4.640 -8.219 1.00 0.00 C ATOM 0 H THR A 25 3.445 -4.986 -4.664 1.00 0.00 H new ATOM 0 HA THR A 25 3.701 -6.978 -6.845 1.00 0.00 H new ATOM 0 HB THR A 25 5.736 -5.889 -7.502 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.782 -3.608 -6.032 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.759 -3.974 -8.805 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.738 -5.431 -8.861 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.295 -4.074 -7.799 1.00 0.00 H new ATOM 353 N PRO A 26 5.750 -8.036 -5.539 1.00 0.00 N ATOM 354 CA PRO A 26 6.511 -8.840 -4.589 1.00 0.00 C ATOM 355 C PRO A 26 7.674 -8.034 -3.999 1.00 0.00 C ATOM 356 O PRO A 26 8.653 -7.745 -4.687 1.00 0.00 O ATOM 357 CB PRO A 26 6.975 -10.075 -5.364 1.00 0.00 C ATOM 358 CG PRO A 26 7.014 -9.591 -6.812 1.00 0.00 C ATOM 359 CD PRO A 26 5.841 -8.615 -6.869 1.00 0.00 C ATOM 0 HA PRO A 26 5.911 -9.140 -3.730 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.954 -10.416 -5.028 1.00 0.00 H new ATOM 0 HB3 PRO A 26 6.286 -10.910 -5.238 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.959 -9.103 -7.051 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.892 -10.413 -7.518 1.00 0.00 H new ATOM 0 HD2 PRO A 26 6.008 -7.844 -7.621 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.917 -9.127 -7.138 1.00 0.00 H new ATOM 367 N GLY A 27 7.584 -7.704 -2.715 1.00 0.00 N ATOM 368 CA GLY A 27 8.593 -7.013 -1.925 1.00 0.00 C ATOM 369 C GLY A 27 8.334 -7.313 -0.450 1.00 0.00 C ATOM 370 O GLY A 27 7.417 -8.071 -0.124 1.00 0.00 O ATOM 0 H GLY A 27 6.753 -7.926 -2.166 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.591 -7.344 -2.210 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.549 -5.939 -2.108 1.00 0.00 H new ATOM 374 N GLN A 28 9.128 -6.732 0.457 1.00 0.00 N ATOM 375 CA GLN A 28 9.083 -7.076 1.883 1.00 0.00 C ATOM 376 C GLN A 28 7.715 -6.810 2.535 1.00 0.00 C ATOM 377 O GLN A 28 7.414 -7.380 3.586 1.00 0.00 O ATOM 378 CB GLN A 28 10.208 -6.374 2.671 1.00 0.00 C ATOM 379 CG GLN A 28 10.150 -4.835 2.725 1.00 0.00 C ATOM 380 CD GLN A 28 11.051 -4.054 1.761 1.00 0.00 C ATOM 381 OE1 GLN A 28 11.521 -4.583 0.644 1.00 0.00 O flip ATOM 382 NE2 GLN A 28 11.281 -2.876 1.997 1.00 0.00 N flip ATOM 0 H GLN A 28 9.815 -6.015 0.225 1.00 0.00 H new ATOM 0 HA GLN A 28 9.244 -8.153 1.929 1.00 0.00 H new ATOM 0 HB2 GLN A 28 10.196 -6.752 3.693 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.164 -6.665 2.234 1.00 0.00 H new ATOM 0 HG2 GLN A 28 9.119 -4.531 2.541 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.397 -4.525 3.740 1.00 0.00 H new ATOM 0 HE21 GLN A 28 10.927 -2.449 2.853 1.00 0.00 H new ATOM 0 HE22 GLN A 28 11.826 -2.321 1.338 1.00 0.00 H new ATOM 391 N THR A 29 6.895 -5.951 1.926 1.00 0.00 N ATOM 392 CA THR A 29 5.536 -5.650 2.329 1.00 0.00 C ATOM 393 C THR A 29 4.773 -5.450 1.008 1.00 0.00 C ATOM 394 O THR A 29 4.828 -4.368 0.429 1.00 0.00 O ATOM 395 CB THR A 29 5.511 -4.444 3.306 1.00 0.00 C ATOM 396 OG1 THR A 29 6.148 -3.279 2.810 1.00 0.00 O ATOM 397 CG2 THR A 29 6.206 -4.727 4.640 1.00 0.00 C ATOM 0 H THR A 29 7.182 -5.426 1.100 1.00 0.00 H new ATOM 0 HA THR A 29 5.054 -6.441 2.903 1.00 0.00 H new ATOM 0 HB THR A 29 4.441 -4.281 3.431 1.00 0.00 H new ATOM 0 HG1 THR A 29 5.965 -3.189 1.851 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.151 -3.842 5.274 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.712 -5.561 5.138 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.251 -4.980 4.460 1.00 0.00 H new ATOM 405 N CYS A 30 4.155 -6.510 0.481 1.00 0.00 N ATOM 406 CA CYS A 30 3.217 -6.454 -0.641 1.00 0.00 C ATOM 407 C CYS A 30 1.843 -6.148 -0.044 1.00 0.00 C ATOM 408 O CYS A 30 1.724 -5.175 0.678 1.00 0.00 O ATOM 409 CB CYS A 30 3.286 -7.734 -1.483 1.00 0.00 C ATOM 410 SG CYS A 30 2.239 -7.713 -2.968 1.00 0.00 S ATOM 0 H CYS A 30 4.298 -7.457 0.833 1.00 0.00 H new ATOM 0 HA CYS A 30 3.466 -5.667 -1.353 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.320 -7.901 -1.785 1.00 0.00 H new ATOM 0 HB3 CYS A 30 2.995 -8.580 -0.860 1.00 0.00 H new ATOM 0 HG CYS A 30 1.539 -8.807 -3.021 1.00 0.00 H new ATOM 415 N TYR A 31 0.817 -6.960 -0.282 1.00 0.00 N ATOM 416 CA TYR A 31 -0.535 -6.905 0.278 1.00 0.00 C ATOM 417 C TYR A 31 -0.634 -6.272 1.680 1.00 0.00 C ATOM 418 O TYR A 31 -1.528 -5.477 1.959 1.00 0.00 O ATOM 419 CB TYR A 31 -1.044 -8.352 0.283 1.00 0.00 C ATOM 420 CG TYR A 31 -2.463 -8.526 0.766 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.737 -8.537 2.144 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.511 -8.676 -0.155 1.00 0.00 C ATOM 423 CE1 TYR A 31 -4.051 -8.703 2.604 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.828 -8.840 0.298 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.110 -8.847 1.681 1.00 0.00 C ATOM 426 OH TYR A 31 -6.404 -8.926 2.098 1.00 0.00 O ATOM 0 H TYR A 31 0.917 -7.743 -0.928 1.00 0.00 H new ATOM 0 HA TYR A 31 -1.146 -6.244 -0.337 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.969 -8.752 -0.728 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.386 -8.951 0.912 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.931 -8.417 2.853 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.303 -8.665 -1.215 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.253 -8.721 3.665 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.630 -8.962 -0.415 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.993 -9.021 1.321 1.00 0.00 H new ATOM 436 N THR A 32 0.261 -6.607 2.603 1.00 0.00 N ATOM 437 CA THR A 32 0.258 -6.048 3.950 1.00 0.00 C ATOM 438 C THR A 32 0.583 -4.533 3.990 1.00 0.00 C ATOM 439 O THR A 32 0.001 -3.792 4.794 1.00 0.00 O ATOM 440 CB THR A 32 1.238 -6.858 4.804 1.00 0.00 C ATOM 441 OG1 THR A 32 1.290 -8.231 4.427 1.00 0.00 O ATOM 442 CG2 THR A 32 0.824 -6.769 6.265 1.00 0.00 C ATOM 0 H THR A 32 1.012 -7.277 2.437 1.00 0.00 H new ATOM 0 HA THR A 32 -0.752 -6.125 4.353 1.00 0.00 H new ATOM 0 HB THR A 32 2.229 -6.432 4.647 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.930 -8.703 5.000 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.519 -7.345 6.876 1.00 0.00 H new ATOM 0 HG22 THR A 32 0.837 -5.727 6.584 1.00 0.00 H new ATOM 0 HG23 THR A 32 -0.182 -7.172 6.383 1.00 0.00 H new ATOM 450 N CYS A 33 1.460 -4.044 3.105 1.00 0.00 N ATOM 451 CA CYS A 33 1.774 -2.630 2.895 1.00 0.00 C ATOM 452 C CYS A 33 0.495 -1.858 2.616 1.00 0.00 C ATOM 453 O CYS A 33 0.358 -0.771 3.158 1.00 0.00 O ATOM 454 CB CYS A 33 2.819 -2.477 1.775 1.00 0.00 C ATOM 455 SG CYS A 33 3.157 -0.922 0.916 1.00 0.00 S ATOM 0 H CYS A 33 1.994 -4.655 2.487 1.00 0.00 H new ATOM 0 HA CYS A 33 2.217 -2.208 3.797 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.769 -2.804 2.198 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.547 -3.198 1.004 1.00 0.00 H new ATOM 460 N CYS A 34 -0.480 -2.433 1.900 1.00 0.00 N ATOM 461 CA CYS A 34 -1.758 -1.784 1.616 1.00 0.00 C ATOM 462 C CYS A 34 -2.385 -1.188 2.884 1.00 0.00 C ATOM 463 O CYS A 34 -2.860 -0.059 2.893 1.00 0.00 O ATOM 464 CB CYS A 34 -2.716 -2.799 1.042 1.00 0.00 C ATOM 465 SG CYS A 34 -2.267 -3.452 -0.580 1.00 0.00 S ATOM 0 H CYS A 34 -0.400 -3.368 1.501 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.571 -0.977 0.907 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.799 -3.632 1.740 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.703 -2.343 0.971 1.00 0.00 H new ATOM 470 N SER A 35 -2.384 -1.976 3.959 1.00 0.00 N ATOM 471 CA SER A 35 -2.917 -1.610 5.266 1.00 0.00 C ATOM 472 C SER A 35 -1.928 -0.697 5.992 1.00 0.00 C ATOM 473 O SER A 35 -2.314 0.267 6.645 1.00 0.00 O ATOM 474 CB SER A 35 -3.172 -2.913 6.042 1.00 0.00 C ATOM 475 OG SER A 35 -3.716 -2.715 7.326 1.00 0.00 O ATOM 0 H SER A 35 -1.998 -2.920 3.940 1.00 0.00 H new ATOM 0 HA SER A 35 -3.852 -1.057 5.174 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.849 -3.542 5.464 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.233 -3.458 6.136 1.00 0.00 H new ATOM 0 HG SER A 35 -3.853 -3.583 7.760 1.00 0.00 H new ATOM 481 N SER A 36 -0.638 -0.982 5.853 1.00 0.00 N ATOM 482 CA SER A 36 0.446 -0.355 6.594 1.00 0.00 C ATOM 483 C SER A 36 0.941 0.946 5.937 1.00 0.00 C ATOM 484 O SER A 36 2.050 1.384 6.243 1.00 0.00 O ATOM 485 CB SER A 36 1.579 -1.383 6.733 1.00 0.00 C ATOM 486 OG SER A 36 1.064 -2.671 7.069 1.00 0.00 O ATOM 0 H SER A 36 -0.307 -1.686 5.193 1.00 0.00 H new ATOM 0 HA SER A 36 0.081 -0.059 7.577 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.137 -1.443 5.798 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.279 -1.056 7.502 1.00 0.00 H new ATOM 0 HG SER A 36 0.707 -3.101 6.264 1.00 0.00 H new ATOM 492 N CYS A 37 0.187 1.522 4.994 1.00 0.00 N ATOM 493 CA CYS A 37 0.574 2.691 4.204 1.00 0.00 C ATOM 494 C CYS A 37 -0.605 3.580 3.811 1.00 0.00 C ATOM 495 O CYS A 37 -0.365 4.690 3.330 1.00 0.00 O ATOM 496 CB CYS A 37 1.274 2.221 2.922 1.00 0.00 C ATOM 497 SG CYS A 37 2.993 1.703 3.168 1.00 0.00 S ATOM 0 H CYS A 37 -0.741 1.173 4.753 1.00 0.00 H new ATOM 0 HA CYS A 37 1.234 3.287 4.834 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.712 1.389 2.497 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.250 3.028 2.190 1.00 0.00 H new ATOM 502 N PHE A 38 -1.845 3.112 3.965 1.00 0.00 N ATOM 503 CA PHE A 38 -3.050 3.827 3.580 1.00 0.00 C ATOM 504 C PHE A 38 -4.034 3.738 4.734 1.00 0.00 C ATOM 505 O PHE A 38 -3.889 2.890 5.622 1.00 0.00 O ATOM 506 CB PHE A 38 -3.628 3.261 2.262 1.00 0.00 C ATOM 507 CG PHE A 38 -2.623 3.101 1.125 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.711 4.134 0.838 1.00 0.00 C ATOM 509 CD2 PHE A 38 -2.525 1.887 0.417 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.621 3.908 -0.018 1.00 0.00 C ATOM 511 CE2 PHE A 38 -1.476 1.688 -0.500 1.00 0.00 C ATOM 512 CZ PHE A 38 -0.507 2.685 -0.693 1.00 0.00 C ATOM 0 H PHE A 38 -2.038 2.198 4.374 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.830 4.876 3.383 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -4.076 2.289 2.469 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.431 3.917 1.926 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.851 5.109 1.280 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.256 1.108 0.578 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.127 4.674 -0.156 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.416 0.765 -1.057 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.324 2.510 -1.360 1.00 0.00 H new ATOM 522 N ASP A 39 -5.050 4.598 4.721 1.00 0.00 N ATOM 523 CA ASP A 39 -6.186 4.405 5.613 1.00 0.00 C ATOM 524 C ASP A 39 -6.950 3.184 5.143 1.00 0.00 C ATOM 525 O ASP A 39 -6.787 2.726 4.010 1.00 0.00 O ATOM 526 CB ASP A 39 -7.174 5.575 5.601 1.00 0.00 C ATOM 527 CG ASP A 39 -6.581 6.878 6.114 1.00 0.00 C ATOM 528 OD1 ASP A 39 -5.910 6.836 7.171 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.802 7.931 5.477 1.00 0.00 O ATOM 0 H ASP A 39 -5.109 5.417 4.116 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.785 4.307 6.622 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.534 5.725 4.583 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -8.040 5.315 6.210 1.00 0.00 H new ATOM 534 N VAL A 40 -7.900 2.746 5.956 1.00 0.00 N ATOM 535 CA VAL A 40 -8.844 1.689 5.659 1.00 0.00 C ATOM 536 C VAL A 40 -9.489 1.781 4.253 1.00 0.00 C ATOM 537 O VAL A 40 -9.823 0.754 3.655 1.00 0.00 O ATOM 538 CB VAL A 40 -9.863 1.659 6.816 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.633 2.981 6.999 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.852 0.521 6.606 1.00 0.00 C ATOM 0 H VAL A 40 -8.037 3.141 6.886 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.318 0.736 5.599 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.285 1.505 7.727 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.331 2.884 7.831 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.929 3.786 7.209 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.185 3.210 6.087 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.569 0.506 7.427 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.381 0.668 5.665 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.315 -0.427 6.576 1.00 0.00 H new ATOM 550 N VAL A 41 -9.678 2.987 3.703 1.00 0.00 N ATOM 551 CA VAL A 41 -10.298 3.188 2.397 1.00 0.00 C ATOM 552 C VAL A 41 -9.322 2.816 1.271 1.00 0.00 C ATOM 553 O VAL A 41 -9.735 2.245 0.258 1.00 0.00 O ATOM 554 CB VAL A 41 -10.784 4.650 2.267 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.806 4.774 1.125 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.472 5.141 3.554 1.00 0.00 C ATOM 0 H VAL A 41 -9.401 3.856 4.160 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.164 2.532 2.307 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.899 5.256 2.070 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.139 5.809 1.046 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.342 4.469 0.187 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.662 4.132 1.332 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.799 6.172 3.421 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.336 4.511 3.768 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.769 5.087 4.385 1.00 0.00 H new ATOM 566 N GLY A 42 -8.031 3.112 1.432 1.00 0.00 N ATOM 567 CA GLY A 42 -7.017 2.748 0.454 1.00 0.00 C ATOM 568 C GLY A 42 -6.481 1.349 0.693 1.00 0.00 C ATOM 569 O GLY A 42 -6.057 0.707 -0.263 1.00 0.00 O ATOM 0 H GLY A 42 -7.665 3.610 2.244 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.440 2.809 -0.549 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.196 3.464 0.497 1.00 0.00 H new ATOM 573 N GLU A 43 -6.547 0.868 1.935 1.00 0.00 N ATOM 574 CA GLU A 43 -6.207 -0.480 2.343 1.00 0.00 C ATOM 575 C GLU A 43 -6.930 -1.470 1.448 1.00 0.00 C ATOM 576 O GLU A 43 -6.250 -2.174 0.710 1.00 0.00 O ATOM 577 CB GLU A 43 -6.539 -0.677 3.827 1.00 0.00 C ATOM 578 CG GLU A 43 -6.523 -2.137 4.315 1.00 0.00 C ATOM 579 CD GLU A 43 -7.871 -2.515 4.933 1.00 0.00 C ATOM 580 OE1 GLU A 43 -8.756 -2.994 4.193 1.00 0.00 O ATOM 581 OE2 GLU A 43 -8.040 -2.329 6.159 1.00 0.00 O ATOM 0 H GLU A 43 -6.856 1.444 2.718 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.137 -0.653 2.232 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.827 -0.105 4.421 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.526 -0.257 4.021 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -6.300 -2.802 3.481 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.730 -2.271 5.050 1.00 0.00 H new ATOM 588 N GLN A 44 -8.266 -1.534 1.483 1.00 0.00 N ATOM 589 CA GLN A 44 -8.962 -2.610 0.800 1.00 0.00 C ATOM 590 C GLN A 44 -8.795 -2.447 -0.702 1.00 0.00 C ATOM 591 O GLN A 44 -8.673 -3.438 -1.417 1.00 0.00 O ATOM 592 CB GLN A 44 -10.449 -2.646 1.174 1.00 0.00 C ATOM 593 CG GLN A 44 -11.010 -4.025 0.800 1.00 0.00 C ATOM 594 CD GLN A 44 -12.527 -4.111 0.843 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.197 -3.913 -0.172 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.104 -4.420 1.987 1.00 0.00 N ATOM 0 H GLN A 44 -8.867 -0.867 1.967 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.525 -3.558 1.115 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.576 -2.462 2.241 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.991 -1.861 0.648 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.671 -4.283 -0.203 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -10.595 -4.770 1.479 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.535 -4.581 2.818 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.120 -4.498 2.041 1.00 0.00 H new ATOM 605 N ALA A 45 -8.780 -1.204 -1.195 1.00 0.00 N ATOM 606 CA ALA A 45 -8.621 -0.967 -2.614 1.00 0.00 C ATOM 607 C ALA A 45 -7.268 -1.492 -3.088 1.00 0.00 C ATOM 608 O ALA A 45 -7.180 -2.127 -4.135 1.00 0.00 O ATOM 609 CB ALA A 45 -8.774 0.522 -2.921 1.00 0.00 C ATOM 0 H ALA A 45 -8.876 -0.360 -0.630 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.400 -1.505 -3.154 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.652 0.687 -3.992 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.764 0.857 -2.612 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -8.015 1.085 -2.378 1.00 0.00 H new ATOM 615 N CYS A 46 -6.218 -1.240 -2.309 1.00 0.00 N ATOM 616 CA CYS A 46 -4.899 -1.769 -2.566 1.00 0.00 C ATOM 617 C CYS A 46 -4.916 -3.282 -2.424 1.00 0.00 C ATOM 618 O CYS A 46 -4.518 -3.942 -3.366 1.00 0.00 O ATOM 619 CB CYS A 46 -3.886 -1.105 -1.641 1.00 0.00 C ATOM 620 SG CYS A 46 -2.214 -1.777 -1.735 1.00 0.00 S ATOM 0 H CYS A 46 -6.270 -0.655 -1.475 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.596 -1.544 -3.589 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.847 -0.041 -1.873 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.240 -1.195 -0.614 1.00 0.00 H new ATOM 625 N GLN A 47 -5.376 -3.851 -1.307 1.00 0.00 N ATOM 626 CA GLN A 47 -5.390 -5.296 -1.079 1.00 0.00 C ATOM 627 C GLN A 47 -6.128 -6.037 -2.199 1.00 0.00 C ATOM 628 O GLN A 47 -5.670 -7.092 -2.630 1.00 0.00 O ATOM 629 CB GLN A 47 -5.944 -5.622 0.325 1.00 0.00 C ATOM 630 CG GLN A 47 -4.916 -5.203 1.392 1.00 0.00 C ATOM 631 CD GLN A 47 -5.167 -5.630 2.837 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.301 -5.753 3.281 1.00 0.00 O ATOM 633 NE2 GLN A 47 -4.108 -5.799 3.625 1.00 0.00 N ATOM 0 H GLN A 47 -5.754 -3.314 -0.527 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.362 -5.658 -1.107 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -6.886 -5.098 0.487 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.154 -6.688 0.406 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -3.944 -5.596 1.092 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -4.840 -4.116 1.374 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.167 -5.694 3.245 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -4.237 -6.033 4.609 1.00 0.00 H new ATOM 642 N MET A 48 -7.211 -5.470 -2.738 1.00 0.00 N ATOM 643 CA MET A 48 -7.927 -6.066 -3.859 1.00 0.00 C ATOM 644 C MET A 48 -7.218 -5.864 -5.202 1.00 0.00 C ATOM 645 O MET A 48 -7.503 -6.576 -6.164 1.00 0.00 O ATOM 646 CB MET A 48 -9.378 -5.573 -3.889 1.00 0.00 C ATOM 647 CG MET A 48 -9.638 -4.177 -4.459 1.00 0.00 C ATOM 648 SD MET A 48 -11.105 -4.069 -5.516 1.00 0.00 S ATOM 649 CE MET A 48 -11.242 -2.269 -5.628 1.00 0.00 C ATOM 0 H MET A 48 -7.610 -4.591 -2.409 1.00 0.00 H new ATOM 0 HA MET A 48 -7.936 -7.144 -3.700 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.964 -6.287 -4.468 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.763 -5.597 -2.869 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.746 -3.474 -3.633 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.766 -3.863 -5.033 1.00 0.00 H new ATOM 0 HE1 MET A 48 -12.100 -2.007 -6.248 1.00 0.00 H new ATOM 0 HE2 MET A 48 -11.374 -1.851 -4.630 1.00 0.00 H new ATOM 0 HE3 MET A 48 -10.335 -1.862 -6.074 1.00 0.00 H new ATOM 659 N SER A 49 -6.302 -4.905 -5.297 1.00 0.00 N ATOM 660 CA SER A 49 -5.432 -4.687 -6.450 1.00 0.00 C ATOM 661 C SER A 49 -4.098 -5.439 -6.307 1.00 0.00 C ATOM 662 O SER A 49 -3.410 -5.642 -7.313 1.00 0.00 O ATOM 663 CB SER A 49 -5.206 -3.175 -6.617 1.00 0.00 C ATOM 664 OG SER A 49 -4.683 -2.841 -7.894 1.00 0.00 O ATOM 0 H SER A 49 -6.139 -4.234 -4.547 1.00 0.00 H new ATOM 0 HA SER A 49 -5.915 -5.085 -7.342 1.00 0.00 H new ATOM 0 HB2 SER A 49 -6.150 -2.651 -6.466 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.521 -2.826 -5.845 1.00 0.00 H new ATOM 0 HG SER A 49 -4.707 -1.869 -8.013 1.00 0.00 H new ATOM 670 N ALA A 50 -3.729 -5.830 -5.086 1.00 0.00 N ATOM 671 CA ALA A 50 -2.469 -6.448 -4.732 1.00 0.00 C ATOM 672 C ALA A 50 -2.482 -7.897 -5.198 1.00 0.00 C ATOM 673 O ALA A 50 -3.543 -8.520 -5.304 1.00 0.00 O ATOM 674 CB ALA A 50 -2.225 -6.310 -3.215 1.00 0.00 C ATOM 0 H ALA A 50 -4.342 -5.713 -4.279 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.639 -5.947 -5.230 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.275 -6.777 -2.955 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.196 -5.254 -2.946 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -3.032 -6.801 -2.671 1.00 0.00 H new ATOM 680 N GLN A 51 -1.295 -8.391 -5.537 1.00 0.00 N ATOM 681 CA GLN A 51 -1.046 -9.677 -6.146 1.00 0.00 C ATOM 682 C GLN A 51 0.452 -9.954 -6.001 1.00 0.00 C ATOM 683 O GLN A 51 1.296 -9.218 -6.516 1.00 0.00 O ATOM 684 CB GLN A 51 -1.559 -9.702 -7.590 1.00 0.00 C ATOM 685 CG GLN A 51 -1.232 -8.429 -8.363 1.00 0.00 C ATOM 686 CD GLN A 51 -1.555 -8.543 -9.844 1.00 0.00 C ATOM 687 OE1 GLN A 51 -0.740 -9.012 -10.637 1.00 0.00 O ATOM 688 NE2 GLN A 51 -2.738 -8.106 -10.240 1.00 0.00 N ATOM 0 H GLN A 51 -0.435 -7.866 -5.381 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.593 -10.480 -5.652 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.125 -10.557 -8.109 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.639 -9.848 -7.583 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -1.791 -7.596 -7.936 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.174 -8.198 -8.243 1.00 0.00 H new ATOM 0 HE21 GLN A 51 -3.394 -7.722 -9.560 1.00 0.00 H new ATOM 0 HE22 GLN A 51 -2.995 -8.153 -11.226 1.00 0.00 H new ATOM 697 N CYS A 52 0.781 -10.976 -5.223 1.00 0.00 N ATOM 698 CA CYS A 52 2.111 -11.477 -4.944 1.00 0.00 C ATOM 699 C CYS A 52 2.135 -12.961 -5.288 1.00 0.00 C ATOM 700 O CYS A 52 1.159 -13.462 -5.885 1.00 0.00 O ATOM 701 CB CYS A 52 2.463 -11.222 -3.473 1.00 0.00 C ATOM 702 SG CYS A 52 1.104 -10.903 -2.308 1.00 0.00 S ATOM 0 H CYS A 52 0.066 -11.515 -4.735 1.00 0.00 H new ATOM 0 HA CYS A 52 2.860 -10.963 -5.546 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.018 -12.086 -3.109 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.141 -10.369 -3.436 1.00 0.00 H new ATOM 0 HG CYS A 52 1.589 -10.713 -1.117 1.00 0.00 H new TER 707 CYS A 52