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 -137:sc= 0.244 USER MOD Set 1.2: A 52 CYS SG : rot 180:sc= 0.754 USER MOD Set 2.1: A 31 TYR OH : rot 68:sc= 0.655 USER MOD Set 2.2: A 47 GLN : amide:sc= -0.0937 K(o=0.56,f=-1.4) USER MOD Single : A 1 ASN : amide:sc= -0.275 K(o=-0.28,f=-3.7!) USER MOD Single : A 1 ASN N :NH3+ -165:sc= 1.21 (180deg=1.05) USER MOD Single : A 7 THR OG1 : rot -8:sc= 1.2 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -150:sc= 0 USER MOD Single : A 17 ASN : amide:sc= -0.189 X(o=-0.19,f=0) USER MOD Single : A 18 THR OG1 : rot 180:sc= 0.0067 USER MOD Single : A 21 THR OG1 : rot 82:sc= 0.914 USER MOD Single : A 22 THR OG1 : rot 85:sc= 0.0469 USER MOD Single : A 24 THR OG1 : rot -88:sc= 1.19 USER MOD Single : A 25 THR OG1 : rot -66:sc= 1.3 USER MOD Single : A 28 GLN : amide:sc=-0.00572 X(o=-0.0057,f=-0.0057) USER MOD Single : A 29 THR OG1 : rot 43:sc= 0.0424 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0.00868 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0 X(o=0,f=-0.0037) USER MOD Single : A 48 MET CE :methyl 151:sc= -0.0604 (180deg=-1.24) USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 51 GLN : amide:sc= 0.831 K(o=0.83,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -8.850 7.588 -5.058 1.00 0.00 N ATOM 2 CA ASN A 1 -7.549 7.315 -5.707 1.00 0.00 C ATOM 3 C ASN A 1 -6.492 7.154 -4.619 1.00 0.00 C ATOM 4 O ASN A 1 -6.629 7.771 -3.567 1.00 0.00 O ATOM 5 CB ASN A 1 -7.140 8.431 -6.691 1.00 0.00 C ATOM 6 CG ASN A 1 -7.028 9.778 -5.982 1.00 0.00 C ATOM 7 OD1 ASN A 1 -7.999 10.235 -5.392 1.00 0.00 O ATOM 8 ND2 ASN A 1 -5.886 10.439 -6.002 1.00 0.00 N ATOM 0 H1 ASN A 1 -9.617 7.450 -5.747 1.00 0.00 H new ATOM 0 H2 ASN A 1 -8.982 6.937 -4.258 1.00 0.00 H new ATOM 0 H3 ASN A 1 -8.867 8.569 -4.713 1.00 0.00 H new ATOM 0 HA ASN A 1 -7.639 6.400 -6.293 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -6.185 8.180 -7.153 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -7.875 8.499 -7.493 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -5.808 11.337 -5.524 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -5.081 10.052 -6.495 1.00 0.00 H new ATOM 15 N PRO A 2 -5.429 6.361 -4.835 1.00 0.00 N ATOM 16 CA PRO A 2 -4.434 6.053 -3.805 1.00 0.00 C ATOM 17 C PRO A 2 -3.717 7.278 -3.221 1.00 0.00 C ATOM 18 O PRO A 2 -3.278 7.232 -2.075 1.00 0.00 O ATOM 19 CB PRO A 2 -3.533 4.963 -4.417 1.00 0.00 C ATOM 20 CG PRO A 2 -3.733 5.102 -5.918 1.00 0.00 C ATOM 21 CD PRO A 2 -5.174 5.582 -6.035 1.00 0.00 C ATOM 0 HA PRO A 2 -4.904 5.674 -2.898 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -2.489 5.110 -4.140 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -3.819 3.970 -4.069 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -3.034 5.817 -6.353 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -3.581 4.154 -6.434 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -5.313 6.187 -6.931 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -5.862 4.740 -6.108 1.00 0.00 H new ATOM 29 N GLU A 3 -3.698 8.410 -3.926 1.00 0.00 N ATOM 30 CA GLU A 3 -3.011 9.612 -3.475 1.00 0.00 C ATOM 31 C GLU A 3 -3.875 10.376 -2.468 1.00 0.00 C ATOM 32 O GLU A 3 -3.363 11.166 -1.675 1.00 0.00 O ATOM 33 CB GLU A 3 -2.675 10.454 -4.718 1.00 0.00 C ATOM 34 CG GLU A 3 -1.332 11.182 -4.620 1.00 0.00 C ATOM 35 CD GLU A 3 -0.769 11.412 -6.020 1.00 0.00 C ATOM 36 OE1 GLU A 3 -1.066 12.464 -6.622 1.00 0.00 O ATOM 37 OE2 GLU A 3 -0.100 10.496 -6.563 1.00 0.00 O ATOM 0 H GLU A 3 -4.162 8.515 -4.828 1.00 0.00 H new ATOM 0 HA GLU A 3 -2.086 9.362 -2.955 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -2.664 9.805 -5.594 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -3.466 11.188 -4.874 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -1.461 12.136 -4.108 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -0.631 10.594 -4.028 1.00 0.00 H new ATOM 44 N ASP A 4 -5.187 10.132 -2.474 1.00 0.00 N ATOM 45 CA ASP A 4 -6.162 10.675 -1.529 1.00 0.00 C ATOM 46 C ASP A 4 -6.109 9.921 -0.202 1.00 0.00 C ATOM 47 O ASP A 4 -6.541 10.433 0.833 1.00 0.00 O ATOM 48 CB ASP A 4 -7.574 10.492 -2.104 1.00 0.00 C ATOM 49 CG ASP A 4 -8.389 11.778 -2.231 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.841 12.849 -2.567 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.633 11.701 -2.105 1.00 0.00 O ATOM 0 H ASP A 4 -5.617 9.523 -3.170 1.00 0.00 H new ATOM 0 HA ASP A 4 -5.929 11.727 -1.367 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.493 10.032 -3.089 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -8.121 9.794 -1.470 1.00 0.00 H new ATOM 56 N TRP A 5 -5.593 8.691 -0.234 1.00 0.00 N ATOM 57 CA TRP A 5 -5.549 7.771 0.893 1.00 0.00 C ATOM 58 C TRP A 5 -4.149 7.722 1.512 1.00 0.00 C ATOM 59 O TRP A 5 -3.850 6.814 2.285 1.00 0.00 O ATOM 60 CB TRP A 5 -6.077 6.405 0.449 1.00 0.00 C ATOM 61 CG TRP A 5 -7.460 6.434 -0.129 1.00 0.00 C ATOM 62 CD1 TRP A 5 -8.512 7.135 0.347 1.00 0.00 C ATOM 63 CD2 TRP A 5 -7.953 5.752 -1.310 1.00 0.00 C ATOM 64 NE1 TRP A 5 -9.610 6.934 -0.464 1.00 0.00 N ATOM 65 CE2 TRP A 5 -9.317 6.093 -1.519 1.00 0.00 C ATOM 66 CE3 TRP A 5 -7.367 4.851 -2.211 1.00 0.00 C ATOM 67 CZ2 TRP A 5 -10.057 5.572 -2.595 1.00 0.00 C ATOM 68 CZ3 TRP A 5 -8.088 4.318 -3.295 1.00 0.00 C ATOM 69 CH2 TRP A 5 -9.434 4.677 -3.486 1.00 0.00 C ATOM 0 H TRP A 5 -5.180 8.298 -1.080 1.00 0.00 H new ATOM 0 HA TRP A 5 -6.201 8.125 1.692 1.00 0.00 H new ATOM 0 HB2 TRP A 5 -5.395 5.989 -0.293 1.00 0.00 H new ATOM 0 HB3 TRP A 5 -6.068 5.730 1.305 1.00 0.00 H new ATOM 0 HD1 TRP A 5 -8.496 7.758 1.229 1.00 0.00 H new ATOM 0 HE1 TRP A 5 -10.525 7.355 -0.304 1.00 0.00 H new ATOM 0 HE3 TRP A 5 -6.337 4.559 -2.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 -11.090 5.855 -2.736 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 -7.608 3.634 -3.980 1.00 0.00 H new ATOM 0 HH2 TRP A 5 -9.990 4.266 -4.316 1.00 0.00 H new ATOM 80 N PHE A 6 -3.280 8.651 1.110 1.00 0.00 N ATOM 81 CA PHE A 6 -1.859 8.627 1.356 1.00 0.00 C ATOM 82 C PHE A 6 -1.506 8.954 2.822 1.00 0.00 C ATOM 83 O PHE A 6 -1.560 10.128 3.201 1.00 0.00 O ATOM 84 CB PHE A 6 -1.194 9.571 0.349 1.00 0.00 C ATOM 85 CG PHE A 6 0.314 9.493 0.348 1.00 0.00 C ATOM 86 CD1 PHE A 6 0.948 8.408 -0.282 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.086 10.478 0.990 1.00 0.00 C ATOM 88 CE1 PHE A 6 2.346 8.297 -0.258 1.00 0.00 C ATOM 89 CE2 PHE A 6 2.485 10.350 1.039 1.00 0.00 C ATOM 90 CZ PHE A 6 3.111 9.249 0.430 1.00 0.00 C ATOM 0 H PHE A 6 -3.573 9.473 0.581 1.00 0.00 H new ATOM 0 HA PHE A 6 -1.474 7.618 1.210 1.00 0.00 H new ATOM 0 HB2 PHE A 6 -1.562 9.339 -0.651 1.00 0.00 H new ATOM 0 HB3 PHE A 6 -1.496 10.595 0.570 1.00 0.00 H new ATOM 0 HD1 PHE A 6 0.357 7.658 -0.786 1.00 0.00 H new ATOM 0 HD2 PHE A 6 0.605 11.331 1.445 1.00 0.00 H new ATOM 0 HE1 PHE A 6 2.832 7.479 -0.769 1.00 0.00 H new ATOM 0 HE2 PHE A 6 3.079 11.097 1.544 1.00 0.00 H new ATOM 0 HZ PHE A 6 4.183 9.136 0.492 1.00 0.00 H new ATOM 100 N THR A 7 -1.107 7.960 3.630 1.00 0.00 N ATOM 101 CA THR A 7 -0.736 8.132 5.041 1.00 0.00 C ATOM 102 C THR A 7 0.755 7.810 5.302 1.00 0.00 C ATOM 103 O THR A 7 1.092 6.703 5.733 1.00 0.00 O ATOM 104 CB THR A 7 -1.723 7.405 5.990 1.00 0.00 C ATOM 105 OG1 THR A 7 -1.718 5.992 5.907 1.00 0.00 O ATOM 106 CG2 THR A 7 -3.176 7.807 5.732 1.00 0.00 C ATOM 0 H THR A 7 -1.032 6.994 3.313 1.00 0.00 H new ATOM 0 HA THR A 7 -0.835 9.191 5.281 1.00 0.00 H new ATOM 0 HB THR A 7 -1.361 7.716 6.970 1.00 0.00 H new ATOM 0 HG1 THR A 7 -1.157 5.710 5.155 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.829 7.272 6.421 1.00 0.00 H new ATOM 0 HG22 THR A 7 -3.289 8.880 5.885 1.00 0.00 H new ATOM 0 HG23 THR A 7 -3.446 7.556 4.706 1.00 0.00 H new ATOM 114 N PRO A 8 1.684 8.760 5.074 1.00 0.00 N ATOM 115 CA PRO A 8 3.126 8.563 5.244 1.00 0.00 C ATOM 116 C PRO A 8 3.536 8.284 6.692 1.00 0.00 C ATOM 117 O PRO A 8 4.639 7.786 6.920 1.00 0.00 O ATOM 118 CB PRO A 8 3.783 9.835 4.701 1.00 0.00 C ATOM 119 CG PRO A 8 2.698 10.884 4.925 1.00 0.00 C ATOM 120 CD PRO A 8 1.436 10.106 4.598 1.00 0.00 C ATOM 0 HA PRO A 8 3.452 7.674 4.704 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.701 10.079 5.236 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.044 9.739 3.647 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.695 11.255 5.950 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.825 11.748 4.273 1.00 0.00 H new ATOM 0 HD2 PRO A 8 0.566 10.543 5.089 1.00 0.00 H new ATOM 0 HD3 PRO A 8 1.235 10.114 3.527 1.00 0.00 H new ATOM 128 N ASP A 9 2.647 8.535 7.660 1.00 0.00 N ATOM 129 CA ASP A 9 2.752 8.099 9.052 1.00 0.00 C ATOM 130 C ASP A 9 3.285 6.678 9.118 1.00 0.00 C ATOM 131 O ASP A 9 4.293 6.410 9.775 1.00 0.00 O ATOM 132 CB ASP A 9 1.374 8.124 9.728 1.00 0.00 C ATOM 133 CG ASP A 9 1.084 9.387 10.522 1.00 0.00 C ATOM 134 OD1 ASP A 9 0.654 10.396 9.923 1.00 0.00 O ATOM 135 OD2 ASP A 9 1.113 9.325 11.770 1.00 0.00 O ATOM 0 H ASP A 9 1.798 9.072 7.484 1.00 0.00 H new ATOM 0 HA ASP A 9 3.431 8.780 9.565 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.606 8.006 8.963 1.00 0.00 H new ATOM 0 HB3 ASP A 9 1.295 7.265 10.394 1.00 0.00 H new ATOM 140 N THR A 10 2.637 5.775 8.385 1.00 0.00 N ATOM 141 CA THR A 10 2.903 4.354 8.465 1.00 0.00 C ATOM 142 C THR A 10 3.779 3.878 7.290 1.00 0.00 C ATOM 143 O THR A 10 4.468 2.862 7.423 1.00 0.00 O ATOM 144 CB THR A 10 1.544 3.635 8.628 1.00 0.00 C ATOM 145 OG1 THR A 10 1.674 2.241 8.796 1.00 0.00 O ATOM 146 CG2 THR A 10 0.549 3.908 7.498 1.00 0.00 C ATOM 0 H THR A 10 1.907 6.019 7.715 1.00 0.00 H new ATOM 0 HA THR A 10 3.507 4.100 9.336 1.00 0.00 H new ATOM 0 HB THR A 10 1.139 4.070 9.542 1.00 0.00 H new ATOM 0 HG1 THR A 10 0.786 1.839 8.895 1.00 0.00 H new ATOM 0 HG21 THR A 10 -0.377 3.366 7.690 1.00 0.00 H new ATOM 0 HG22 THR A 10 0.340 4.977 7.447 1.00 0.00 H new ATOM 0 HG23 THR A 10 0.974 3.576 6.551 1.00 0.00 H new ATOM 154 N CYS A 11 3.831 4.625 6.177 1.00 0.00 N ATOM 155 CA CYS A 11 4.508 4.179 4.962 1.00 0.00 C ATOM 156 C CYS A 11 5.956 4.673 4.891 1.00 0.00 C ATOM 157 O CYS A 11 6.250 5.812 5.257 1.00 0.00 O ATOM 158 CB CYS A 11 3.753 4.673 3.729 1.00 0.00 C ATOM 159 SG CYS A 11 3.999 3.624 2.267 1.00 0.00 S ATOM 0 H CYS A 11 3.406 5.549 6.099 1.00 0.00 H new ATOM 0 HA CYS A 11 4.522 3.089 4.987 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.688 4.720 3.958 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.075 5.688 3.497 1.00 0.00 H new ATOM 164 N ALA A 12 6.848 3.867 4.307 1.00 0.00 N ATOM 165 CA ALA A 12 8.277 4.148 4.198 1.00 0.00 C ATOM 166 C ALA A 12 8.646 4.911 2.917 1.00 0.00 C ATOM 167 O ALA A 12 9.830 5.116 2.644 1.00 0.00 O ATOM 168 CB ALA A 12 9.050 2.824 4.267 1.00 0.00 C ATOM 0 H ALA A 12 6.585 2.976 3.886 1.00 0.00 H new ATOM 0 HA ALA A 12 8.550 4.798 5.029 1.00 0.00 H new ATOM 0 HB1 ALA A 12 10.119 3.022 4.186 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.843 2.331 5.217 1.00 0.00 H new ATOM 0 HB3 ALA A 12 8.738 2.177 3.447 1.00 0.00 H new ATOM 174 N TYR A 13 7.664 5.300 2.102 1.00 0.00 N ATOM 175 CA TYR A 13 7.875 5.972 0.824 1.00 0.00 C ATOM 176 C TYR A 13 7.078 7.269 0.800 1.00 0.00 C ATOM 177 O TYR A 13 6.119 7.427 1.563 1.00 0.00 O ATOM 178 CB TYR A 13 7.490 5.044 -0.327 1.00 0.00 C ATOM 179 CG TYR A 13 8.365 3.808 -0.395 1.00 0.00 C ATOM 180 CD1 TYR A 13 9.697 3.906 -0.840 1.00 0.00 C ATOM 181 CD2 TYR A 13 7.846 2.563 -0.004 1.00 0.00 C ATOM 182 CE1 TYR A 13 10.499 2.756 -0.927 1.00 0.00 C ATOM 183 CE2 TYR A 13 8.633 1.403 -0.115 1.00 0.00 C ATOM 184 CZ TYR A 13 9.960 1.494 -0.594 1.00 0.00 C ATOM 185 OH TYR A 13 10.723 0.380 -0.743 1.00 0.00 O ATOM 0 H TYR A 13 6.679 5.152 2.319 1.00 0.00 H new ATOM 0 HA TYR A 13 8.929 6.220 0.702 1.00 0.00 H new ATOM 0 HB2 TYR A 13 6.449 4.742 -0.213 1.00 0.00 H new ATOM 0 HB3 TYR A 13 7.563 5.589 -1.268 1.00 0.00 H new ATOM 0 HD1 TYR A 13 10.103 4.868 -1.115 1.00 0.00 H new ATOM 0 HD2 TYR A 13 6.840 2.496 0.383 1.00 0.00 H new ATOM 0 HE1 TYR A 13 11.527 2.837 -1.248 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.224 0.444 0.165 1.00 0.00 H new ATOM 0 HH TYR A 13 10.208 -0.408 -0.470 1.00 0.00 H new ATOM 195 N GLY A 14 7.467 8.181 -0.088 1.00 0.00 N ATOM 196 CA GLY A 14 6.894 9.511 -0.207 1.00 0.00 C ATOM 197 C GLY A 14 5.915 9.629 -1.373 1.00 0.00 C ATOM 198 O GLY A 14 5.253 10.661 -1.493 1.00 0.00 O ATOM 0 H GLY A 14 8.212 8.006 -0.762 1.00 0.00 H new ATOM 0 HA2 GLY A 14 6.381 9.765 0.720 1.00 0.00 H new ATOM 0 HA3 GLY A 14 7.696 10.237 -0.337 1.00 0.00 H new ATOM 202 N ASP A 15 5.774 8.598 -2.208 1.00 0.00 N ATOM 203 CA ASP A 15 4.976 8.642 -3.427 1.00 0.00 C ATOM 204 C ASP A 15 3.904 7.581 -3.325 1.00 0.00 C ATOM 205 O ASP A 15 4.228 6.406 -3.148 1.00 0.00 O ATOM 206 CB ASP A 15 5.832 8.355 -4.663 1.00 0.00 C ATOM 207 CG ASP A 15 6.710 9.532 -5.047 1.00 0.00 C ATOM 208 OD1 ASP A 15 7.800 9.679 -4.451 1.00 0.00 O ATOM 209 OD2 ASP A 15 6.319 10.315 -5.937 1.00 0.00 O ATOM 0 H ASP A 15 6.221 7.695 -2.050 1.00 0.00 H new ATOM 0 HA ASP A 15 4.545 9.638 -3.531 1.00 0.00 H new ATOM 0 HB2 ASP A 15 6.460 7.484 -4.472 1.00 0.00 H new ATOM 0 HB3 ASP A 15 5.182 8.102 -5.501 1.00 0.00 H new ATOM 214 N SER A 16 2.643 7.971 -3.503 1.00 0.00 N ATOM 215 CA SER A 16 1.526 7.047 -3.650 1.00 0.00 C ATOM 216 C SER A 16 1.792 6.042 -4.789 1.00 0.00 C ATOM 217 O SER A 16 1.407 4.885 -4.669 1.00 0.00 O ATOM 218 CB SER A 16 0.238 7.861 -3.860 1.00 0.00 C ATOM 219 OG SER A 16 -0.822 7.088 -4.379 1.00 0.00 O ATOM 0 H SER A 16 2.367 8.952 -3.549 1.00 0.00 H new ATOM 0 HA SER A 16 1.407 6.450 -2.746 1.00 0.00 H new ATOM 0 HB2 SER A 16 -0.069 8.297 -2.910 1.00 0.00 H new ATOM 0 HB3 SER A 16 0.444 8.688 -4.539 1.00 0.00 H new ATOM 0 HG SER A 16 -1.407 7.657 -4.922 1.00 0.00 H new ATOM 225 N ASN A 17 2.485 6.432 -5.869 1.00 0.00 N ATOM 226 CA ASN A 17 2.858 5.558 -6.987 1.00 0.00 C ATOM 227 C ASN A 17 3.749 4.475 -6.443 1.00 0.00 C ATOM 228 O ASN A 17 3.377 3.304 -6.453 1.00 0.00 O ATOM 229 CB ASN A 17 3.607 6.336 -8.090 1.00 0.00 C ATOM 230 CG ASN A 17 2.715 7.272 -8.878 1.00 0.00 C ATOM 231 OD1 ASN A 17 2.394 7.022 -10.031 1.00 0.00 O ATOM 232 ND2 ASN A 17 2.318 8.393 -8.312 1.00 0.00 N ATOM 0 H ASN A 17 2.810 7.391 -5.991 1.00 0.00 H new ATOM 0 HA ASN A 17 1.956 5.142 -7.435 1.00 0.00 H new ATOM 0 HB2 ASN A 17 4.413 6.912 -7.635 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.070 5.625 -8.775 1.00 0.00 H new ATOM 0 HD21 ASN A 17 1.743 9.053 -8.836 1.00 0.00 H new ATOM 0 HD22 ASN A 17 2.586 8.601 -7.350 1.00 0.00 H new ATOM 239 N THR A 18 4.925 4.887 -5.990 1.00 0.00 N ATOM 240 CA THR A 18 5.969 3.971 -5.590 1.00 0.00 C ATOM 241 C THR A 18 5.446 3.040 -4.488 1.00 0.00 C ATOM 242 O THR A 18 5.538 1.816 -4.612 1.00 0.00 O ATOM 243 CB THR A 18 7.221 4.787 -5.211 1.00 0.00 C ATOM 244 OG1 THR A 18 7.468 5.782 -6.194 1.00 0.00 O ATOM 245 CG2 THR A 18 8.491 3.948 -5.084 1.00 0.00 C ATOM 0 H THR A 18 5.177 5.871 -5.892 1.00 0.00 H new ATOM 0 HA THR A 18 6.267 3.311 -6.405 1.00 0.00 H new ATOM 0 HB THR A 18 7.000 5.219 -4.235 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.264 6.297 -5.945 1.00 0.00 H new ATOM 0 HG21 THR A 18 9.328 4.593 -4.815 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.352 3.193 -4.311 1.00 0.00 H new ATOM 0 HG23 THR A 18 8.701 3.459 -6.035 1.00 0.00 H new ATOM 253 N ALA A 19 4.803 3.612 -3.466 1.00 0.00 N ATOM 254 CA ALA A 19 4.235 2.877 -2.357 1.00 0.00 C ATOM 255 C ALA A 19 3.165 1.885 -2.805 1.00 0.00 C ATOM 256 O ALA A 19 3.302 0.700 -2.517 1.00 0.00 O ATOM 257 CB ALA A 19 3.635 3.838 -1.351 1.00 0.00 C ATOM 0 H ALA A 19 4.666 4.620 -3.395 1.00 0.00 H new ATOM 0 HA ALA A 19 5.046 2.310 -1.901 1.00 0.00 H new ATOM 0 HB1 ALA A 19 3.210 3.276 -0.520 1.00 0.00 H new ATOM 0 HB2 ALA A 19 4.411 4.506 -0.978 1.00 0.00 H new ATOM 0 HB3 ALA A 19 2.852 4.425 -1.831 1.00 0.00 H new ATOM 263 N TRP A 20 2.102 2.326 -3.492 1.00 0.00 N ATOM 264 CA TRP A 20 1.036 1.452 -3.961 1.00 0.00 C ATOM 265 C TRP A 20 1.628 0.300 -4.763 1.00 0.00 C ATOM 266 O TRP A 20 1.302 -0.854 -4.495 1.00 0.00 O ATOM 267 CB TRP A 20 0.047 2.264 -4.797 1.00 0.00 C ATOM 268 CG TRP A 20 -1.044 1.495 -5.450 1.00 0.00 C ATOM 269 CD1 TRP A 20 -0.956 0.938 -6.668 1.00 0.00 C ATOM 270 CD2 TRP A 20 -2.402 1.251 -5.008 1.00 0.00 C ATOM 271 NE1 TRP A 20 -2.142 0.332 -7.006 1.00 0.00 N ATOM 272 CE2 TRP A 20 -3.090 0.542 -6.035 1.00 0.00 C ATOM 273 CE3 TRP A 20 -3.125 1.595 -3.856 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.444 0.211 -5.935 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -4.499 1.298 -3.760 1.00 0.00 C ATOM 276 CH2 TRP A 20 -5.155 0.610 -4.798 1.00 0.00 C ATOM 0 H TRP A 20 1.964 3.307 -3.736 1.00 0.00 H new ATOM 0 HA TRP A 20 0.501 1.028 -3.112 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.404 3.021 -4.155 1.00 0.00 H new ATOM 0 HB3 TRP A 20 0.605 2.792 -5.570 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -0.077 0.963 -7.294 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -2.297 -0.201 -7.862 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.625 2.091 -3.037 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -4.933 -0.343 -6.722 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -5.053 1.600 -2.884 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -6.209 0.390 -4.717 1.00 0.00 H new ATOM 287 N THR A 21 2.520 0.579 -5.716 1.00 0.00 N ATOM 288 CA THR A 21 3.146 -0.449 -6.534 1.00 0.00 C ATOM 289 C THR A 21 3.936 -1.438 -5.666 1.00 0.00 C ATOM 290 O THR A 21 3.807 -2.650 -5.844 1.00 0.00 O ATOM 291 CB THR A 21 4.004 0.219 -7.613 1.00 0.00 C ATOM 292 OG1 THR A 21 3.266 1.192 -8.322 1.00 0.00 O ATOM 293 CG2 THR A 21 4.420 -0.751 -8.702 1.00 0.00 C ATOM 0 H THR A 21 2.825 1.526 -5.938 1.00 0.00 H new ATOM 0 HA THR A 21 2.381 -1.040 -7.037 1.00 0.00 H new ATOM 0 HB THR A 21 4.856 0.627 -7.069 1.00 0.00 H new ATOM 0 HG1 THR A 21 3.251 2.028 -7.810 1.00 0.00 H new ATOM 0 HG21 THR A 21 5.026 -0.229 -9.442 1.00 0.00 H new ATOM 0 HG22 THR A 21 5.001 -1.562 -8.264 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.532 -1.160 -9.184 1.00 0.00 H new ATOM 301 N THR A 22 4.689 -0.968 -4.673 1.00 0.00 N ATOM 302 CA THR A 22 5.347 -1.830 -3.703 1.00 0.00 C ATOM 303 C THR A 22 4.316 -2.680 -2.959 1.00 0.00 C ATOM 304 O THR A 22 4.467 -3.900 -2.904 1.00 0.00 O ATOM 305 CB THR A 22 6.223 -0.969 -2.798 1.00 0.00 C ATOM 306 OG1 THR A 22 7.338 -0.564 -3.572 1.00 0.00 O ATOM 307 CG2 THR A 22 6.739 -1.734 -1.583 1.00 0.00 C ATOM 0 H THR A 22 4.858 0.026 -4.521 1.00 0.00 H new ATOM 0 HA THR A 22 6.005 -2.546 -4.195 1.00 0.00 H new ATOM 0 HB THR A 22 5.631 -0.131 -2.429 1.00 0.00 H new ATOM 0 HG1 THR A 22 7.107 0.239 -4.083 1.00 0.00 H new ATOM 0 HG21 THR A 22 7.357 -1.075 -0.973 1.00 0.00 H new ATOM 0 HG22 THR A 22 5.895 -2.090 -0.992 1.00 0.00 H new ATOM 0 HG23 THR A 22 7.334 -2.585 -1.915 1.00 0.00 H new ATOM 315 N CYS A 23 3.251 -2.082 -2.431 1.00 0.00 N ATOM 316 CA CYS A 23 2.225 -2.806 -1.703 1.00 0.00 C ATOM 317 C CYS A 23 1.467 -3.810 -2.574 1.00 0.00 C ATOM 318 O CYS A 23 0.807 -4.685 -2.015 1.00 0.00 O ATOM 319 CB CYS A 23 1.221 -1.830 -1.084 1.00 0.00 C ATOM 320 SG CYS A 23 1.825 -0.590 0.093 1.00 0.00 S ATOM 0 H CYS A 23 3.079 -1.079 -2.499 1.00 0.00 H new ATOM 0 HA CYS A 23 2.744 -3.366 -0.925 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.730 -1.300 -1.900 1.00 0.00 H new ATOM 0 HB3 CYS A 23 0.455 -2.419 -0.580 1.00 0.00 H new ATOM 325 N THR A 24 1.561 -3.718 -3.903 1.00 0.00 N ATOM 326 CA THR A 24 0.780 -4.535 -4.815 1.00 0.00 C ATOM 327 C THR A 24 1.614 -5.521 -5.640 1.00 0.00 C ATOM 328 O THR A 24 1.031 -6.324 -6.367 1.00 0.00 O ATOM 329 CB THR A 24 -0.120 -3.647 -5.696 1.00 0.00 C ATOM 330 OG1 THR A 24 0.631 -2.642 -6.336 1.00 0.00 O ATOM 331 CG2 THR A 24 -1.244 -2.961 -4.910 1.00 0.00 C ATOM 0 H THR A 24 2.189 -3.066 -4.373 1.00 0.00 H new ATOM 0 HA THR A 24 0.143 -5.169 -4.198 1.00 0.00 H new ATOM 0 HB THR A 24 -0.565 -4.324 -6.425 1.00 0.00 H new ATOM 0 HG1 THR A 24 0.690 -1.857 -5.753 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.842 -2.351 -5.587 1.00 0.00 H new ATOM 0 HG22 THR A 24 -1.878 -3.717 -4.448 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.812 -2.327 -4.136 1.00 0.00 H new ATOM 339 N THR A 25 2.944 -5.532 -5.511 1.00 0.00 N ATOM 340 CA THR A 25 3.829 -6.428 -6.258 1.00 0.00 C ATOM 341 C THR A 25 4.724 -7.188 -5.261 1.00 0.00 C ATOM 342 O THR A 25 4.901 -6.709 -4.137 1.00 0.00 O ATOM 343 CB THR A 25 4.602 -5.604 -7.307 1.00 0.00 C ATOM 344 OG1 THR A 25 5.404 -4.594 -6.720 1.00 0.00 O ATOM 345 CG2 THR A 25 3.677 -4.911 -8.314 1.00 0.00 C ATOM 0 H THR A 25 3.442 -4.909 -4.875 1.00 0.00 H new ATOM 0 HA THR A 25 3.274 -7.186 -6.811 1.00 0.00 H new ATOM 0 HB THR A 25 5.228 -6.337 -7.816 1.00 0.00 H new ATOM 0 HG1 THR A 25 4.828 -3.925 -6.295 1.00 0.00 H new ATOM 0 HG21 THR A 25 4.275 -4.346 -9.028 1.00 0.00 H new ATOM 0 HG22 THR A 25 3.090 -5.661 -8.845 1.00 0.00 H new ATOM 0 HG23 THR A 25 3.007 -4.233 -7.786 1.00 0.00 H new ATOM 353 N PRO A 26 5.296 -8.360 -5.594 1.00 0.00 N ATOM 354 CA PRO A 26 5.943 -9.207 -4.593 1.00 0.00 C ATOM 355 C PRO A 26 7.163 -8.504 -3.982 1.00 0.00 C ATOM 356 O PRO A 26 7.890 -7.800 -4.688 1.00 0.00 O ATOM 357 CB PRO A 26 6.290 -10.516 -5.311 1.00 0.00 C ATOM 358 CG PRO A 26 6.351 -10.125 -6.788 1.00 0.00 C ATOM 359 CD PRO A 26 5.339 -8.985 -6.906 1.00 0.00 C ATOM 0 HA PRO A 26 5.292 -9.413 -3.744 1.00 0.00 H new ATOM 0 HB2 PRO A 26 7.242 -10.920 -4.966 1.00 0.00 H new ATOM 0 HB3 PRO A 26 5.535 -11.281 -5.132 1.00 0.00 H new ATOM 0 HG2 PRO A 26 7.352 -9.803 -7.075 1.00 0.00 H new ATOM 0 HG3 PRO A 26 6.088 -10.962 -7.435 1.00 0.00 H new ATOM 0 HD2 PRO A 26 5.642 -8.270 -7.671 1.00 0.00 H new ATOM 0 HD3 PRO A 26 4.357 -9.361 -7.193 1.00 0.00 H new ATOM 367 N GLY A 27 7.375 -8.664 -2.673 1.00 0.00 N ATOM 368 CA GLY A 27 8.433 -7.970 -1.942 1.00 0.00 C ATOM 369 C GLY A 27 8.324 -8.204 -0.437 1.00 0.00 C ATOM 370 O GLY A 27 7.595 -9.101 -0.003 1.00 0.00 O ATOM 0 H GLY A 27 6.813 -9.283 -2.089 1.00 0.00 H new ATOM 0 HA2 GLY A 27 9.405 -8.314 -2.295 1.00 0.00 H new ATOM 0 HA3 GLY A 27 8.378 -6.901 -2.149 1.00 0.00 H new ATOM 374 N GLN A 28 9.052 -7.420 0.367 1.00 0.00 N ATOM 375 CA GLN A 28 9.061 -7.512 1.828 1.00 0.00 C ATOM 376 C GLN A 28 7.679 -7.291 2.439 1.00 0.00 C ATOM 377 O GLN A 28 7.311 -7.945 3.418 1.00 0.00 O ATOM 378 CB GLN A 28 10.049 -6.507 2.449 1.00 0.00 C ATOM 379 CG GLN A 28 9.920 -5.024 2.046 1.00 0.00 C ATOM 380 CD GLN A 28 10.973 -4.586 1.036 1.00 0.00 C ATOM 381 OE1 GLN A 28 12.156 -4.537 1.368 1.00 0.00 O ATOM 382 NE2 GLN A 28 10.570 -4.243 -0.176 1.00 0.00 N ATOM 0 H GLN A 28 9.665 -6.687 0.009 1.00 0.00 H new ATOM 0 HA GLN A 28 9.380 -8.529 2.058 1.00 0.00 H new ATOM 0 HB2 GLN A 28 9.951 -6.569 3.533 1.00 0.00 H new ATOM 0 HB3 GLN A 28 11.059 -6.834 2.201 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.929 -4.853 1.626 1.00 0.00 H new ATOM 0 HG3 GLN A 28 10.000 -4.403 2.938 1.00 0.00 H new ATOM 0 HE21 GLN A 28 9.581 -4.296 -0.418 1.00 0.00 H new ATOM 0 HE22 GLN A 28 11.249 -3.926 -0.868 1.00 0.00 H new ATOM 391 N THR A 29 6.938 -6.352 1.870 1.00 0.00 N ATOM 392 CA THR A 29 5.660 -5.837 2.306 1.00 0.00 C ATOM 393 C THR A 29 4.965 -5.525 0.974 1.00 0.00 C ATOM 394 O THR A 29 5.029 -4.403 0.465 1.00 0.00 O ATOM 395 CB THR A 29 5.879 -4.637 3.268 1.00 0.00 C ATOM 396 OG1 THR A 29 6.808 -3.681 2.778 1.00 0.00 O ATOM 397 CG2 THR A 29 6.413 -5.088 4.631 1.00 0.00 C ATOM 0 H THR A 29 7.250 -5.893 1.014 1.00 0.00 H new ATOM 0 HA THR A 29 5.041 -6.507 2.902 1.00 0.00 H new ATOM 0 HB THR A 29 4.891 -4.185 3.353 1.00 0.00 H new ATOM 0 HG1 THR A 29 6.642 -3.522 1.825 1.00 0.00 H new ATOM 0 HG21 THR A 29 6.552 -4.218 5.273 1.00 0.00 H new ATOM 0 HG22 THR A 29 5.700 -5.770 5.094 1.00 0.00 H new ATOM 0 HG23 THR A 29 7.368 -5.597 4.498 1.00 0.00 H new ATOM 405 N CYS A 30 4.420 -6.570 0.345 1.00 0.00 N ATOM 406 CA CYS A 30 3.259 -6.484 -0.535 1.00 0.00 C ATOM 407 C CYS A 30 2.046 -6.440 0.394 1.00 0.00 C ATOM 408 O CYS A 30 2.192 -5.921 1.489 1.00 0.00 O ATOM 409 CB CYS A 30 3.261 -7.657 -1.527 1.00 0.00 C ATOM 410 SG CYS A 30 2.040 -7.556 -2.867 1.00 0.00 S ATOM 0 H CYS A 30 4.784 -7.518 0.438 1.00 0.00 H new ATOM 0 HA CYS A 30 3.255 -5.596 -1.167 1.00 0.00 H new ATOM 0 HB2 CYS A 30 4.254 -7.733 -1.970 1.00 0.00 H new ATOM 0 HB3 CYS A 30 3.089 -8.579 -0.972 1.00 0.00 H new ATOM 0 HG CYS A 30 1.488 -8.720 -3.040 1.00 0.00 H new ATOM 415 N TYR A 31 0.913 -7.037 0.033 1.00 0.00 N ATOM 416 CA TYR A 31 -0.465 -6.879 0.510 1.00 0.00 C ATOM 417 C TYR A 31 -0.645 -6.309 1.915 1.00 0.00 C ATOM 418 O TYR A 31 -1.446 -5.398 2.085 1.00 0.00 O ATOM 419 CB TYR A 31 -1.039 -8.309 0.430 1.00 0.00 C ATOM 420 CG TYR A 31 -2.451 -8.557 0.921 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.699 -8.721 2.299 1.00 0.00 C ATOM 422 CD2 TYR A 31 -3.506 -8.702 -0.002 1.00 0.00 C ATOM 423 CE1 TYR A 31 -3.999 -8.989 2.756 1.00 0.00 C ATOM 424 CE2 TYR A 31 -4.812 -8.948 0.448 1.00 0.00 C ATOM 425 CZ TYR A 31 -5.063 -9.073 1.832 1.00 0.00 C ATOM 426 OH TYR A 31 -6.338 -9.196 2.288 1.00 0.00 O ATOM 0 H TYR A 31 0.942 -7.742 -0.704 1.00 0.00 H new ATOM 0 HA TYR A 31 -0.972 -6.133 -0.102 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -0.991 -8.626 -0.612 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -0.374 -8.964 0.993 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.886 -8.640 3.005 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -3.308 -8.623 -1.061 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -4.184 -9.130 3.811 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -5.622 -9.041 -0.261 1.00 0.00 H new ATOM 0 HH TYR A 31 -6.604 -8.370 2.743 1.00 0.00 H new ATOM 436 N THR A 32 0.098 -6.768 2.911 1.00 0.00 N ATOM 437 CA THR A 32 0.111 -6.173 4.249 1.00 0.00 C ATOM 438 C THR A 32 0.333 -4.647 4.202 1.00 0.00 C ATOM 439 O THR A 32 -0.386 -3.868 4.820 1.00 0.00 O ATOM 440 CB THR A 32 1.212 -6.845 5.081 1.00 0.00 C ATOM 441 OG1 THR A 32 1.209 -8.256 4.941 1.00 0.00 O ATOM 442 CG2 THR A 32 1.004 -6.490 6.542 1.00 0.00 C ATOM 0 H THR A 32 0.717 -7.573 2.817 1.00 0.00 H new ATOM 0 HA THR A 32 -0.863 -6.339 4.709 1.00 0.00 H new ATOM 0 HB THR A 32 2.174 -6.482 4.720 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.927 -8.640 5.486 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.780 -6.961 7.145 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.056 -5.408 6.665 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.026 -6.845 6.867 1.00 0.00 H new ATOM 450 N CYS A 33 1.289 -4.221 3.385 1.00 0.00 N ATOM 451 CA CYS A 33 1.684 -2.867 3.057 1.00 0.00 C ATOM 452 C CYS A 33 0.499 -1.976 2.731 1.00 0.00 C ATOM 453 O CYS A 33 0.517 -0.823 3.123 1.00 0.00 O ATOM 454 CB CYS A 33 2.642 -2.973 1.876 1.00 0.00 C ATOM 455 SG CYS A 33 3.335 -1.486 1.126 1.00 0.00 S ATOM 0 H CYS A 33 1.867 -4.896 2.884 1.00 0.00 H new ATOM 0 HA CYS A 33 2.162 -2.397 3.916 1.00 0.00 H new ATOM 0 HB2 CYS A 33 3.480 -3.593 2.195 1.00 0.00 H new ATOM 0 HB3 CYS A 33 2.123 -3.519 1.088 1.00 0.00 H new ATOM 460 N CYS A 34 -0.549 -2.487 2.085 1.00 0.00 N ATOM 461 CA CYS A 34 -1.794 -1.761 1.859 1.00 0.00 C ATOM 462 C CYS A 34 -2.266 -1.078 3.151 1.00 0.00 C ATOM 463 O CYS A 34 -2.608 0.104 3.154 1.00 0.00 O ATOM 464 CB CYS A 34 -2.823 -2.748 1.349 1.00 0.00 C ATOM 465 SG CYS A 34 -2.359 -3.520 -0.232 1.00 0.00 S ATOM 0 H CYS A 34 -0.555 -3.431 1.699 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.645 -0.973 1.121 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.970 -3.528 2.097 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -3.778 -2.237 1.229 1.00 0.00 H new ATOM 470 N SER A 35 -2.246 -1.830 4.250 1.00 0.00 N ATOM 471 CA SER A 35 -2.598 -1.355 5.580 1.00 0.00 C ATOM 472 C SER A 35 -1.475 -0.507 6.166 1.00 0.00 C ATOM 473 O SER A 35 -1.744 0.539 6.756 1.00 0.00 O ATOM 474 CB SER A 35 -2.921 -2.567 6.469 1.00 0.00 C ATOM 475 OG SER A 35 -3.294 -2.189 7.778 1.00 0.00 O ATOM 0 H SER A 35 -1.976 -2.814 4.236 1.00 0.00 H new ATOM 0 HA SER A 35 -3.479 -0.715 5.524 1.00 0.00 H new ATOM 0 HB2 SER A 35 -3.728 -3.142 6.016 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.051 -3.222 6.517 1.00 0.00 H new ATOM 0 HG SER A 35 -3.491 -2.991 8.306 1.00 0.00 H new ATOM 481 N SER A 36 -0.223 -0.911 5.983 1.00 0.00 N ATOM 482 CA SER A 36 0.939 -0.260 6.573 1.00 0.00 C ATOM 483 C SER A 36 1.383 0.951 5.737 1.00 0.00 C ATOM 484 O SER A 36 2.542 1.357 5.798 1.00 0.00 O ATOM 485 CB SER A 36 2.055 -1.296 6.744 1.00 0.00 C ATOM 486 OG SER A 36 1.529 -2.576 7.084 1.00 0.00 O ATOM 0 H SER A 36 0.017 -1.718 5.407 1.00 0.00 H new ATOM 0 HA SER A 36 0.681 0.134 7.556 1.00 0.00 H new ATOM 0 HB2 SER A 36 2.629 -1.371 5.820 1.00 0.00 H new ATOM 0 HB3 SER A 36 2.744 -0.966 7.522 1.00 0.00 H new ATOM 0 HG SER A 36 2.265 -3.216 7.185 1.00 0.00 H new ATOM 492 N CYS A 37 0.486 1.506 4.913 1.00 0.00 N ATOM 493 CA CYS A 37 0.753 2.645 4.060 1.00 0.00 C ATOM 494 C CYS A 37 -0.458 3.562 3.926 1.00 0.00 C ATOM 495 O CYS A 37 -0.254 4.769 3.993 1.00 0.00 O ATOM 496 CB CYS A 37 1.272 2.196 2.690 1.00 0.00 C ATOM 497 SG CYS A 37 3.060 1.844 2.667 1.00 0.00 S ATOM 0 H CYS A 37 -0.469 1.157 4.827 1.00 0.00 H new ATOM 0 HA CYS A 37 1.536 3.231 4.541 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.730 1.302 2.381 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.053 2.971 1.956 1.00 0.00 H new ATOM 502 N PHE A 38 -1.678 3.067 3.707 1.00 0.00 N ATOM 503 CA PHE A 38 -2.824 3.893 3.322 1.00 0.00 C ATOM 504 C PHE A 38 -3.839 3.972 4.458 1.00 0.00 C ATOM 505 O PHE A 38 -3.821 3.143 5.375 1.00 0.00 O ATOM 506 CB PHE A 38 -3.433 3.348 2.017 1.00 0.00 C ATOM 507 CG PHE A 38 -2.483 3.395 0.828 1.00 0.00 C ATOM 508 CD1 PHE A 38 -1.617 2.315 0.561 1.00 0.00 C ATOM 509 CD2 PHE A 38 -2.417 4.547 0.020 1.00 0.00 C ATOM 510 CE1 PHE A 38 -0.667 2.405 -0.473 1.00 0.00 C ATOM 511 CE2 PHE A 38 -1.471 4.634 -1.016 1.00 0.00 C ATOM 512 CZ PHE A 38 -0.584 3.572 -1.251 1.00 0.00 C ATOM 0 H PHE A 38 -1.900 2.075 3.792 1.00 0.00 H new ATOM 0 HA PHE A 38 -2.496 4.915 3.133 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -3.749 2.317 2.177 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -4.328 3.922 1.778 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -1.683 1.414 1.153 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -3.097 5.367 0.197 1.00 0.00 H new ATOM 0 HE1 PHE A 38 -0.002 1.577 -0.669 1.00 0.00 H new ATOM 0 HE2 PHE A 38 -1.427 5.520 -1.632 1.00 0.00 H new ATOM 0 HZ PHE A 38 0.161 3.652 -2.029 1.00 0.00 H new ATOM 522 N ASP A 39 -4.773 4.926 4.370 1.00 0.00 N ATOM 523 CA ASP A 39 -6.009 4.860 5.149 1.00 0.00 C ATOM 524 C ASP A 39 -6.698 3.551 4.825 1.00 0.00 C ATOM 525 O ASP A 39 -6.510 2.993 3.749 1.00 0.00 O ATOM 526 CB ASP A 39 -7.045 5.937 4.788 1.00 0.00 C ATOM 527 CG ASP A 39 -6.648 7.385 5.041 1.00 0.00 C ATOM 528 OD1 ASP A 39 -6.632 7.779 6.227 1.00 0.00 O ATOM 529 OD2 ASP A 39 -6.516 8.153 4.061 1.00 0.00 O ATOM 0 H ASP A 39 -4.695 5.747 3.770 1.00 0.00 H new ATOM 0 HA ASP A 39 -5.708 4.986 6.189 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -7.290 5.832 3.731 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -7.957 5.732 5.348 1.00 0.00 H new ATOM 534 N VAL A 40 -7.628 3.160 5.683 1.00 0.00 N ATOM 535 CA VAL A 40 -8.552 2.063 5.483 1.00 0.00 C ATOM 536 C VAL A 40 -9.174 2.054 4.073 1.00 0.00 C ATOM 537 O VAL A 40 -9.294 1.001 3.448 1.00 0.00 O ATOM 538 CB VAL A 40 -9.589 2.141 6.621 1.00 0.00 C ATOM 539 CG1 VAL A 40 -10.301 3.509 6.712 1.00 0.00 C ATOM 540 CG2 VAL A 40 -10.628 1.030 6.508 1.00 0.00 C ATOM 0 H VAL A 40 -7.762 3.625 6.581 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.030 1.107 5.529 1.00 0.00 H new ATOM 0 HB VAL A 40 -9.017 2.011 7.540 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -11.017 3.493 7.534 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -9.563 4.292 6.888 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -10.826 3.709 5.778 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -11.343 1.116 7.326 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.153 1.118 5.557 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.132 0.061 6.560 1.00 0.00 H new ATOM 550 N VAL A 41 -9.538 3.229 3.547 1.00 0.00 N ATOM 551 CA VAL A 41 -10.201 3.355 2.260 1.00 0.00 C ATOM 552 C VAL A 41 -9.229 2.968 1.134 1.00 0.00 C ATOM 553 O VAL A 41 -9.647 2.396 0.129 1.00 0.00 O ATOM 554 CB VAL A 41 -10.763 4.788 2.115 1.00 0.00 C ATOM 555 CG1 VAL A 41 -11.813 4.870 0.999 1.00 0.00 C ATOM 556 CG2 VAL A 41 -11.410 5.324 3.409 1.00 0.00 C ATOM 0 H VAL A 41 -9.376 4.122 4.013 1.00 0.00 H new ATOM 0 HA VAL A 41 -11.046 2.670 2.191 1.00 0.00 H new ATOM 0 HB VAL A 41 -9.896 5.404 1.875 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -12.186 5.891 0.925 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -11.360 4.580 0.051 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -12.640 4.197 1.227 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -11.784 6.334 3.238 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -12.237 4.675 3.698 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -10.667 5.342 4.207 1.00 0.00 H new ATOM 566 N GLY A 42 -7.927 3.222 1.300 1.00 0.00 N ATOM 567 CA GLY A 42 -6.909 2.801 0.352 1.00 0.00 C ATOM 568 C GLY A 42 -6.392 1.405 0.651 1.00 0.00 C ATOM 569 O GLY A 42 -5.960 0.732 -0.280 1.00 0.00 O ATOM 0 H GLY A 42 -7.555 3.729 2.103 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -7.321 2.826 -0.657 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -6.079 3.507 0.375 1.00 0.00 H new ATOM 573 N GLU A 43 -6.463 0.958 1.906 1.00 0.00 N ATOM 574 CA GLU A 43 -6.118 -0.383 2.340 1.00 0.00 C ATOM 575 C GLU A 43 -6.858 -1.398 1.492 1.00 0.00 C ATOM 576 O GLU A 43 -6.191 -2.104 0.737 1.00 0.00 O ATOM 577 CB GLU A 43 -6.362 -0.586 3.844 1.00 0.00 C ATOM 578 CG GLU A 43 -5.697 -1.866 4.383 1.00 0.00 C ATOM 579 CD GLU A 43 -6.539 -3.140 4.479 1.00 0.00 C ATOM 580 OE1 GLU A 43 -7.584 -3.275 3.815 1.00 0.00 O ATOM 581 OE2 GLU A 43 -6.181 -4.005 5.313 1.00 0.00 O ATOM 0 H GLU A 43 -6.776 1.551 2.675 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.048 -0.531 2.195 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.979 0.276 4.390 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.435 -0.631 4.032 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -4.836 -2.084 3.751 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -5.313 -1.646 5.379 1.00 0.00 H new ATOM 588 N GLN A 44 -8.196 -1.453 1.559 1.00 0.00 N ATOM 589 CA GLN A 44 -8.917 -2.547 0.926 1.00 0.00 C ATOM 590 C GLN A 44 -8.737 -2.433 -0.587 1.00 0.00 C ATOM 591 O GLN A 44 -8.609 -3.447 -1.275 1.00 0.00 O ATOM 592 CB GLN A 44 -10.413 -2.551 1.307 1.00 0.00 C ATOM 593 CG GLN A 44 -11.013 -3.950 1.057 1.00 0.00 C ATOM 594 CD GLN A 44 -12.543 -3.997 0.959 1.00 0.00 C ATOM 595 OE1 GLN A 44 -13.281 -3.300 1.651 1.00 0.00 O ATOM 596 NE2 GLN A 44 -13.085 -4.829 0.086 1.00 0.00 N ATOM 0 H GLN A 44 -8.782 -0.767 2.035 1.00 0.00 H new ATOM 0 HA GLN A 44 -8.508 -3.493 1.280 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -10.531 -2.277 2.355 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -10.949 -1.805 0.720 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -10.593 -4.348 0.133 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -10.696 -4.613 1.862 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -12.489 -5.416 -0.497 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -14.100 -4.884 -0.004 1.00 0.00 H new ATOM 605 N ALA A 45 -8.691 -1.197 -1.099 1.00 0.00 N ATOM 606 CA ALA A 45 -8.510 -0.941 -2.511 1.00 0.00 C ATOM 607 C ALA A 45 -7.161 -1.471 -3.002 1.00 0.00 C ATOM 608 O ALA A 45 -7.068 -1.987 -4.111 1.00 0.00 O ATOM 609 CB ALA A 45 -8.641 0.560 -2.791 1.00 0.00 C ATOM 0 H ALA A 45 -8.780 -0.352 -0.534 1.00 0.00 H new ATOM 0 HA ALA A 45 -9.289 -1.471 -3.060 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -8.503 0.745 -3.856 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -9.631 0.902 -2.488 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -7.882 1.103 -2.228 1.00 0.00 H new ATOM 615 N CYS A 46 -6.112 -1.343 -2.197 1.00 0.00 N ATOM 616 CA CYS A 46 -4.805 -1.899 -2.483 1.00 0.00 C ATOM 617 C CYS A 46 -4.859 -3.410 -2.317 1.00 0.00 C ATOM 618 O CYS A 46 -4.423 -4.098 -3.229 1.00 0.00 O ATOM 619 CB CYS A 46 -3.785 -1.221 -1.561 1.00 0.00 C ATOM 620 SG CYS A 46 -2.131 -1.938 -1.490 1.00 0.00 S ATOM 0 H CYS A 46 -6.153 -0.839 -1.311 1.00 0.00 H new ATOM 0 HA CYS A 46 -4.497 -1.709 -3.511 1.00 0.00 H new ATOM 0 HB2 CYS A 46 -3.689 -0.181 -1.871 1.00 0.00 H new ATOM 0 HB3 CYS A 46 -4.194 -1.216 -0.551 1.00 0.00 H new ATOM 625 N GLN A 47 -5.391 -3.949 -1.214 1.00 0.00 N ATOM 626 CA GLN A 47 -5.492 -5.392 -0.976 1.00 0.00 C ATOM 627 C GLN A 47 -6.148 -6.122 -2.158 1.00 0.00 C ATOM 628 O GLN A 47 -5.625 -7.150 -2.585 1.00 0.00 O ATOM 629 CB GLN A 47 -6.210 -5.692 0.357 1.00 0.00 C ATOM 630 CG GLN A 47 -5.519 -5.033 1.565 1.00 0.00 C ATOM 631 CD GLN A 47 -5.197 -5.916 2.773 1.00 0.00 C ATOM 632 OE1 GLN A 47 -6.066 -6.586 3.336 1.00 0.00 O ATOM 633 NE2 GLN A 47 -3.941 -5.903 3.205 1.00 0.00 N ATOM 0 H GLN A 47 -5.769 -3.387 -0.451 1.00 0.00 H new ATOM 0 HA GLN A 47 -4.477 -5.780 -0.892 1.00 0.00 H new ATOM 0 HB2 GLN A 47 -7.240 -5.341 0.297 1.00 0.00 H new ATOM 0 HB3 GLN A 47 -6.249 -6.771 0.509 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -4.586 -4.590 1.216 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -6.152 -4.215 1.908 1.00 0.00 H new ATOM 0 HE21 GLN A 47 -3.241 -5.340 2.721 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -3.676 -6.456 4.020 1.00 0.00 H new ATOM 642 N MET A 48 -7.224 -5.577 -2.740 1.00 0.00 N ATOM 643 CA MET A 48 -7.880 -6.167 -3.914 1.00 0.00 C ATOM 644 C MET A 48 -7.006 -6.143 -5.180 1.00 0.00 C ATOM 645 O MET A 48 -7.239 -6.878 -6.138 1.00 0.00 O ATOM 646 CB MET A 48 -9.237 -5.486 -4.189 1.00 0.00 C ATOM 647 CG MET A 48 -9.121 -4.028 -4.636 1.00 0.00 C ATOM 648 SD MET A 48 -10.485 -3.362 -5.623 1.00 0.00 S ATOM 649 CE MET A 48 -9.884 -1.671 -5.894 1.00 0.00 C ATOM 0 H MET A 48 -7.663 -4.717 -2.411 1.00 0.00 H new ATOM 0 HA MET A 48 -8.045 -7.216 -3.668 1.00 0.00 H new ATOM 0 HB2 MET A 48 -9.766 -6.050 -4.957 1.00 0.00 H new ATOM 0 HB3 MET A 48 -9.845 -5.531 -3.285 1.00 0.00 H new ATOM 0 HG2 MET A 48 -9.012 -3.408 -3.746 1.00 0.00 H new ATOM 0 HG3 MET A 48 -8.202 -3.922 -5.213 1.00 0.00 H new ATOM 0 HE1 MET A 48 -10.275 -1.293 -6.839 1.00 0.00 H new ATOM 0 HE2 MET A 48 -10.221 -1.030 -5.079 1.00 0.00 H new ATOM 0 HE3 MET A 48 -8.794 -1.673 -5.927 1.00 0.00 H new ATOM 659 N SER A 49 -6.016 -5.259 -5.201 1.00 0.00 N ATOM 660 CA SER A 49 -5.096 -4.987 -6.284 1.00 0.00 C ATOM 661 C SER A 49 -3.697 -5.539 -5.988 1.00 0.00 C ATOM 662 O SER A 49 -2.789 -5.346 -6.802 1.00 0.00 O ATOM 663 CB SER A 49 -5.097 -3.470 -6.519 1.00 0.00 C ATOM 664 OG SER A 49 -5.998 -3.162 -7.569 1.00 0.00 O ATOM 0 H SER A 49 -5.826 -4.669 -4.391 1.00 0.00 H new ATOM 0 HA SER A 49 -5.415 -5.495 -7.194 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.390 -2.949 -5.608 1.00 0.00 H new ATOM 0 HB3 SER A 49 -4.093 -3.129 -6.773 1.00 0.00 H new ATOM 0 HG SER A 49 -6.004 -2.194 -7.722 1.00 0.00 H new ATOM 670 N ALA A 50 -3.509 -6.214 -4.851 1.00 0.00 N ATOM 671 CA ALA A 50 -2.216 -6.614 -4.342 1.00 0.00 C ATOM 672 C ALA A 50 -1.923 -8.044 -4.771 1.00 0.00 C ATOM 673 O ALA A 50 -2.402 -9.008 -4.172 1.00 0.00 O ATOM 674 CB ALA A 50 -2.143 -6.383 -2.827 1.00 0.00 C ATOM 0 H ALA A 50 -4.281 -6.500 -4.250 1.00 0.00 H new ATOM 0 HA ALA A 50 -1.427 -5.995 -4.769 1.00 0.00 H new ATOM 0 HB1 ALA A 50 -1.164 -6.689 -2.459 1.00 0.00 H new ATOM 0 HB2 ALA A 50 -2.297 -5.326 -2.612 1.00 0.00 H new ATOM 0 HB3 ALA A 50 -2.916 -6.970 -2.332 1.00 0.00 H new ATOM 680 N GLN A 51 -1.138 -8.169 -5.836 1.00 0.00 N ATOM 681 CA GLN A 51 -0.990 -9.369 -6.638 1.00 0.00 C ATOM 682 C GLN A 51 0.488 -9.749 -6.743 1.00 0.00 C ATOM 683 O GLN A 51 1.198 -9.438 -7.703 1.00 0.00 O ATOM 684 CB GLN A 51 -1.672 -9.167 -7.993 1.00 0.00 C ATOM 685 CG GLN A 51 -1.256 -7.872 -8.715 1.00 0.00 C ATOM 686 CD GLN A 51 -0.835 -8.136 -10.151 1.00 0.00 C ATOM 687 OE1 GLN A 51 -1.554 -7.841 -11.104 1.00 0.00 O ATOM 688 NE2 GLN A 51 0.331 -8.738 -10.324 1.00 0.00 N ATOM 0 H GLN A 51 -0.563 -7.398 -6.176 1.00 0.00 H new ATOM 0 HA GLN A 51 -1.487 -10.214 -6.161 1.00 0.00 H new ATOM 0 HB2 GLN A 51 -1.443 -10.018 -8.634 1.00 0.00 H new ATOM 0 HB3 GLN A 51 -2.752 -9.159 -7.847 1.00 0.00 H new ATOM 0 HG2 GLN A 51 -2.087 -7.167 -8.704 1.00 0.00 H new ATOM 0 HG3 GLN A 51 -0.433 -7.403 -8.175 1.00 0.00 H new ATOM 0 HE21 GLN A 51 0.909 -8.972 -9.517 1.00 0.00 H new ATOM 0 HE22 GLN A 51 0.652 -8.968 -11.265 1.00 0.00 H new ATOM 697 N CYS A 52 0.916 -10.462 -5.716 1.00 0.00 N ATOM 698 CA CYS A 52 2.192 -11.100 -5.529 1.00 0.00 C ATOM 699 C CYS A 52 2.085 -12.582 -5.882 1.00 0.00 C ATOM 700 O CYS A 52 2.938 -13.365 -5.420 1.00 0.00 O ATOM 701 CB CYS A 52 2.569 -10.898 -4.057 1.00 0.00 C ATOM 702 SG CYS A 52 1.256 -11.089 -2.813 1.00 0.00 S ATOM 0 H CYS A 52 0.308 -10.620 -4.912 1.00 0.00 H new ATOM 0 HA CYS A 52 2.959 -10.674 -6.175 1.00 0.00 H new ATOM 0 HB2 CYS A 52 3.365 -11.602 -3.815 1.00 0.00 H new ATOM 0 HB3 CYS A 52 2.987 -9.897 -3.952 1.00 0.00 H new ATOM 0 HG CYS A 52 1.749 -10.886 -1.627 1.00 0.00 H new TER 707 CYS A 52