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 Single : A 1 ASN : amide:sc= 0 X(o=0,f=-0.07) USER MOD Single : A 1 ASN N :NH3+ 131:sc= 0.0706 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 40:sc= -0.0718 USER MOD Single : A 10 THR OG1 : rot -71:sc= 1.12 USER MOD Single : A 13 TYR OH : rot 150:sc= -0.872 USER MOD Single : A 16 SER OG : rot 180:sc= 0.0421 USER MOD Single : A 17 ASN : amide:sc= -0.0113 K(o=-0.011,f=-0.93) 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 22 THR OG1 : rot 86:sc= 0.435 USER MOD Single : A 24 THR OG1 : rot -96:sc= 0.779 USER MOD Single : A 25 THR OG1 : rot -130:sc= 1.27 USER MOD Single : A 28 GLN : amide:sc=-0.00662 X(o=-0.0066,f=-0.29) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 TYR OH : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot -48:sc= 0.601 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 44 GLN : amide:sc= 0.247 X(o=0.25,f=-0.086) USER MOD Single : A 47 GLN : amide:sc= -0.0785 X(o=-0.078,f=-0.078) USER MOD Single : A 48 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 49 SER OG : rot -149:sc= -0.243 USER MOD Single : A 51 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 10.892 -5.034 1.560 1.00 0.00 N ATOM 2 CA ASN A 1 10.046 -5.232 0.396 1.00 0.00 C ATOM 3 C ASN A 1 8.595 -5.407 0.850 1.00 0.00 C ATOM 4 O ASN A 1 8.339 -5.917 1.940 1.00 0.00 O ATOM 5 CB ASN A 1 10.455 -6.487 -0.376 1.00 0.00 C ATOM 6 CG ASN A 1 11.749 -6.253 -1.158 1.00 0.00 C ATOM 7 OD1 ASN A 1 12.838 -6.212 -0.610 1.00 0.00 O ATOM 8 ND2 ASN A 1 11.570 -6.100 -2.467 1.00 0.00 N ATOM 0 H1 ASN A 1 11.713 -5.670 1.505 1.00 0.00 H new ATOM 0 H2 ASN A 1 11.220 -4.047 1.587 1.00 0.00 H new ATOM 0 H3 ASN A 1 10.350 -5.242 2.423 1.00 0.00 H new ATOM 0 HA ASN A 1 10.153 -4.361 -0.251 1.00 0.00 H new ATOM 0 HB2 ASN A 1 10.590 -7.317 0.318 1.00 0.00 H new ATOM 0 HB3 ASN A 1 9.658 -6.772 -1.062 1.00 0.00 H new ATOM 0 HD21 ASN A 1 12.372 -5.937 -3.076 1.00 0.00 H new ATOM 0 HD22 ASN A 1 10.631 -6.146 -2.862 1.00 0.00 H new ATOM 15 N PRO A 2 7.659 -4.965 -0.032 1.00 0.00 N ATOM 16 CA PRO A 2 6.241 -5.068 0.267 1.00 0.00 C ATOM 17 C PRO A 2 5.752 -6.510 0.114 1.00 0.00 C ATOM 18 O PRO A 2 4.571 -6.793 0.309 1.00 0.00 O ATOM 19 CB PRO A 2 5.565 -4.107 -0.697 1.00 0.00 C ATOM 20 CG PRO A 2 6.573 -3.851 -1.806 1.00 0.00 C ATOM 21 CD PRO A 2 7.926 -4.356 -1.332 1.00 0.00 C ATOM 0 HA PRO A 2 6.009 -4.806 1.299 1.00 0.00 H new ATOM 0 HB2 PRO A 2 4.646 -4.536 -1.096 1.00 0.00 H new ATOM 0 HB3 PRO A 2 5.292 -3.179 -0.196 1.00 0.00 H new ATOM 0 HG2 PRO A 2 6.273 -4.363 -2.720 1.00 0.00 H new ATOM 0 HG3 PRO A 2 6.623 -2.787 -2.039 1.00 0.00 H new ATOM 0 HD2 PRO A 2 8.345 -5.081 -2.030 1.00 0.00 H new ATOM 0 HD3 PRO A 2 8.645 -3.542 -1.248 1.00 0.00 H new ATOM 29 N GLU A 3 6.686 -7.384 -0.232 1.00 0.00 N ATOM 30 CA GLU A 3 6.365 -8.789 -0.413 1.00 0.00 C ATOM 31 C GLU A 3 5.759 -9.365 0.869 1.00 0.00 C ATOM 32 O GLU A 3 4.816 -10.152 0.815 1.00 0.00 O ATOM 33 CB GLU A 3 7.601 -9.584 -0.839 1.00 0.00 C ATOM 34 CG GLU A 3 8.779 -9.311 0.099 1.00 0.00 C ATOM 35 CD GLU A 3 9.088 -10.537 0.961 1.00 0.00 C ATOM 36 OE1 GLU A 3 8.133 -11.045 1.588 1.00 0.00 O ATOM 37 OE2 GLU A 3 10.271 -10.938 0.975 1.00 0.00 O ATOM 0 H GLU A 3 7.665 -7.146 -0.392 1.00 0.00 H new ATOM 0 HA GLU A 3 5.627 -8.872 -1.211 1.00 0.00 H new ATOM 0 HB2 GLU A 3 7.370 -10.649 -0.838 1.00 0.00 H new ATOM 0 HB3 GLU A 3 7.875 -9.318 -1.860 1.00 0.00 H new ATOM 0 HG2 GLU A 3 9.659 -9.041 -0.485 1.00 0.00 H new ATOM 0 HG3 GLU A 3 8.549 -8.460 0.740 1.00 0.00 H new ATOM 44 N ASP A 4 6.326 -8.948 1.992 1.00 0.00 N ATOM 45 CA ASP A 4 5.854 -9.412 3.285 1.00 0.00 C ATOM 46 C ASP A 4 4.517 -8.740 3.606 1.00 0.00 C ATOM 47 O ASP A 4 3.654 -9.340 4.245 1.00 0.00 O ATOM 48 CB ASP A 4 6.843 -9.051 4.395 1.00 0.00 C ATOM 49 CG ASP A 4 8.308 -8.987 3.959 1.00 0.00 C ATOM 50 OD1 ASP A 4 8.884 -10.075 3.741 1.00 0.00 O ATOM 51 OD2 ASP A 4 8.820 -7.851 3.854 1.00 0.00 O ATOM 0 H ASP A 4 7.108 -8.294 2.033 1.00 0.00 H new ATOM 0 HA ASP A 4 5.747 -10.496 3.236 1.00 0.00 H new ATOM 0 HB2 ASP A 4 6.561 -8.084 4.812 1.00 0.00 H new ATOM 0 HB3 ASP A 4 6.750 -9.784 5.197 1.00 0.00 H new ATOM 56 N TRP A 5 4.389 -7.503 3.149 1.00 0.00 N ATOM 57 CA TRP A 5 3.172 -6.742 3.380 1.00 0.00 C ATOM 58 C TRP A 5 2.326 -6.806 2.107 1.00 0.00 C ATOM 59 O TRP A 5 2.519 -7.689 1.273 1.00 0.00 O ATOM 60 CB TRP A 5 3.495 -5.310 3.812 1.00 0.00 C ATOM 61 CG TRP A 5 4.945 -5.105 4.252 1.00 0.00 C ATOM 62 CD1 TRP A 5 5.634 -5.793 5.172 1.00 0.00 C ATOM 63 CD2 TRP A 5 5.864 -4.111 3.749 1.00 0.00 C ATOM 64 NE1 TRP A 5 6.924 -5.318 5.299 1.00 0.00 N ATOM 65 CE2 TRP A 5 7.068 -4.263 4.406 1.00 0.00 C ATOM 66 CE3 TRP A 5 5.683 -3.117 2.771 1.00 0.00 C ATOM 67 CZ2 TRP A 5 8.184 -3.456 4.157 1.00 0.00 C ATOM 68 CZ3 TRP A 5 6.808 -2.318 2.534 1.00 0.00 C ATOM 69 CH2 TRP A 5 8.027 -2.458 3.186 1.00 0.00 C ATOM 0 H TRP A 5 5.107 -7.009 2.620 1.00 0.00 H new ATOM 0 HA TRP A 5 2.598 -7.171 4.201 1.00 0.00 H new ATOM 0 HB2 TRP A 5 3.278 -4.634 2.985 1.00 0.00 H new ATOM 0 HB3 TRP A 5 2.834 -5.031 4.633 1.00 0.00 H new ATOM 0 HD1 TRP A 5 5.231 -6.616 5.743 1.00 0.00 H new ATOM 0 HE1 TRP A 5 7.640 -5.676 5.932 1.00 0.00 H new ATOM 0 HE3 TRP A 5 4.750 -2.981 2.244 1.00 0.00 H new ATOM 0 HZ2 TRP A 5 9.116 -3.595 4.685 1.00 0.00 H new ATOM 0 HZ3 TRP A 5 6.722 -1.538 1.792 1.00 0.00 H new ATOM 0 HH2 TRP A 5 8.850 -1.801 2.946 1.00 0.00 H new ATOM 80 N PHE A 6 1.406 -5.859 1.998 1.00 0.00 N ATOM 81 CA PHE A 6 0.530 -5.797 0.840 1.00 0.00 C ATOM 82 C PHE A 6 -0.266 -7.094 0.685 1.00 0.00 C ATOM 83 O PHE A 6 0.312 -8.178 0.625 1.00 0.00 O ATOM 84 CB PHE A 6 1.423 -5.611 -0.388 1.00 0.00 C ATOM 85 CG PHE A 6 0.755 -5.999 -1.708 1.00 0.00 C ATOM 86 CD1 PHE A 6 -0.254 -5.236 -2.209 1.00 0.00 C ATOM 87 CD2 PHE A 6 1.169 -7.106 -2.381 1.00 0.00 C ATOM 88 CE1 PHE A 6 -0.874 -5.596 -3.435 1.00 0.00 C ATOM 89 CE2 PHE A 6 0.549 -7.466 -3.606 1.00 0.00 C ATOM 90 CZ PHE A 6 -0.460 -6.704 -4.107 1.00 0.00 C ATOM 0 H PHE A 6 1.248 -5.129 2.692 1.00 0.00 H new ATOM 0 HA PHE A 6 -0.180 -4.978 0.954 1.00 0.00 H new ATOM 0 HB2 PHE A 6 1.734 -4.568 -0.443 1.00 0.00 H new ATOM 0 HB3 PHE A 6 2.327 -6.207 -0.261 1.00 0.00 H new ATOM 0 HD1 PHE A 6 -0.583 -4.357 -1.675 1.00 0.00 H new ATOM 0 HD2 PHE A 6 1.970 -7.711 -1.983 1.00 0.00 H new ATOM 0 HE1 PHE A 6 -1.674 -4.990 -3.834 1.00 0.00 H new ATOM 0 HE2 PHE A 6 0.878 -8.345 -4.140 1.00 0.00 H new ATOM 0 HZ PHE A 6 -0.933 -6.979 -5.038 1.00 0.00 H new ATOM 100 N THR A 7 -1.581 -6.940 0.625 1.00 0.00 N ATOM 101 CA THR A 7 -2.462 -8.086 0.478 1.00 0.00 C ATOM 102 C THR A 7 -3.078 -8.108 -0.922 1.00 0.00 C ATOM 103 O THR A 7 -4.033 -7.383 -1.196 1.00 0.00 O ATOM 104 CB THR A 7 -3.503 -8.028 1.599 1.00 0.00 C ATOM 105 OG1 THR A 7 -4.091 -6.738 1.461 1.00 0.00 O ATOM 106 CG2 THR A 7 -2.865 -8.001 2.989 1.00 0.00 C ATOM 0 H THR A 7 -2.057 -6.039 0.676 1.00 0.00 H new ATOM 0 HA THR A 7 -1.913 -9.023 0.572 1.00 0.00 H new ATOM 0 HB THR A 7 -4.168 -8.888 1.522 1.00 0.00 H new ATOM 0 HG1 THR A 7 -4.210 -6.533 0.510 1.00 0.00 H new ATOM 0 HG21 THR A 7 -3.647 -7.960 3.747 1.00 0.00 H new ATOM 0 HG22 THR A 7 -2.267 -8.901 3.132 1.00 0.00 H new ATOM 0 HG23 THR A 7 -2.226 -7.123 3.079 1.00 0.00 H new ATOM 114 N PRO A 8 -2.492 -8.972 -1.794 1.00 0.00 N ATOM 115 CA PRO A 8 -2.973 -9.099 -3.159 1.00 0.00 C ATOM 116 C PRO A 8 -4.284 -9.886 -3.208 1.00 0.00 C ATOM 117 O PRO A 8 -4.834 -10.117 -4.283 1.00 0.00 O ATOM 118 CB PRO A 8 -1.842 -9.780 -3.913 1.00 0.00 C ATOM 119 CG PRO A 8 -0.965 -10.426 -2.853 1.00 0.00 C ATOM 120 CD PRO A 8 -1.360 -9.847 -1.504 1.00 0.00 C ATOM 0 HA PRO A 8 -3.213 -8.137 -3.612 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.229 -10.526 -4.608 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -1.276 -9.059 -4.502 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.096 -11.508 -2.857 1.00 0.00 H new ATOM 0 HG3 PRO A 8 0.088 -10.232 -3.058 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -1.637 -10.633 -0.801 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -0.536 -9.293 -1.054 1.00 0.00 H new ATOM 128 N ASP A 9 -4.746 -10.277 -2.029 1.00 0.00 N ATOM 129 CA ASP A 9 -5.982 -11.033 -1.924 1.00 0.00 C ATOM 130 C ASP A 9 -7.145 -10.070 -1.676 1.00 0.00 C ATOM 131 O ASP A 9 -8.308 -10.467 -1.734 1.00 0.00 O ATOM 132 CB ASP A 9 -5.927 -12.018 -0.754 1.00 0.00 C ATOM 133 CG ASP A 9 -6.386 -13.440 -1.084 1.00 0.00 C ATOM 134 OD1 ASP A 9 -7.461 -13.558 -1.712 1.00 0.00 O ATOM 135 OD2 ASP A 9 -5.653 -14.377 -0.701 1.00 0.00 O ATOM 0 H ASP A 9 -4.287 -10.084 -1.139 1.00 0.00 H new ATOM 0 HA ASP A 9 -6.120 -11.584 -2.854 1.00 0.00 H new ATOM 0 HB2 ASP A 9 -4.903 -12.060 -0.382 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -6.545 -11.632 0.056 1.00 0.00 H new ATOM 140 N THR A 10 -6.791 -8.822 -1.405 1.00 0.00 N ATOM 141 CA THR A 10 -7.791 -7.800 -1.149 1.00 0.00 C ATOM 142 C THR A 10 -7.325 -6.450 -1.698 1.00 0.00 C ATOM 143 O THR A 10 -7.503 -5.418 -1.052 1.00 0.00 O ATOM 144 CB THR A 10 -8.071 -7.780 0.355 1.00 0.00 C ATOM 145 OG1 THR A 10 -8.958 -6.678 0.528 1.00 0.00 O ATOM 146 CG2 THR A 10 -6.838 -7.399 1.176 1.00 0.00 C ATOM 0 H THR A 10 -5.826 -8.496 -1.357 1.00 0.00 H new ATOM 0 HA THR A 10 -8.725 -8.021 -1.666 1.00 0.00 H new ATOM 0 HB THR A 10 -8.427 -8.761 0.671 1.00 0.00 H new ATOM 0 HG1 THR A 10 -8.470 -5.840 0.388 1.00 0.00 H new ATOM 0 HG21 THR A 10 -7.092 -7.400 2.236 1.00 0.00 H new ATOM 0 HG22 THR A 10 -6.042 -8.121 0.993 1.00 0.00 H new ATOM 0 HG23 THR A 10 -6.500 -6.404 0.885 1.00 0.00 H new ATOM 154 N CYS A 11 -6.739 -6.500 -2.885 1.00 0.00 N ATOM 155 CA CYS A 11 -6.247 -5.294 -3.528 1.00 0.00 C ATOM 156 C CYS A 11 -6.678 -5.322 -4.996 1.00 0.00 C ATOM 157 O CYS A 11 -7.002 -6.381 -5.531 1.00 0.00 O ATOM 158 CB CYS A 11 -4.730 -5.153 -3.382 1.00 0.00 C ATOM 159 SG CYS A 11 -4.009 -3.701 -4.231 1.00 0.00 S ATOM 0 H CYS A 11 -6.594 -7.357 -3.418 1.00 0.00 H new ATOM 0 HA CYS A 11 -6.676 -4.419 -3.040 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -4.485 -5.095 -2.321 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -4.256 -6.055 -3.769 1.00 0.00 H new ATOM 164 N ALA A 12 -6.668 -4.145 -5.605 1.00 0.00 N ATOM 165 CA ALA A 12 -7.055 -4.022 -7.000 1.00 0.00 C ATOM 166 C ALA A 12 -6.015 -4.724 -7.877 1.00 0.00 C ATOM 167 O ALA A 12 -6.368 -5.490 -8.772 1.00 0.00 O ATOM 168 CB ALA A 12 -7.215 -2.543 -7.357 1.00 0.00 C ATOM 0 H ALA A 12 -6.398 -3.269 -5.158 1.00 0.00 H new ATOM 0 HA ALA A 12 -8.016 -4.506 -7.176 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -7.505 -2.451 -8.404 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -7.984 -2.098 -6.726 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -6.269 -2.025 -7.196 1.00 0.00 H new ATOM 174 N TYR A 13 -4.754 -4.436 -7.589 1.00 0.00 N ATOM 175 CA TYR A 13 -3.661 -5.030 -8.340 1.00 0.00 C ATOM 176 C TYR A 13 -3.072 -6.229 -7.594 1.00 0.00 C ATOM 177 O TYR A 13 -3.289 -6.386 -6.393 1.00 0.00 O ATOM 178 CB TYR A 13 -2.592 -3.943 -8.459 1.00 0.00 C ATOM 179 CG TYR A 13 -3.144 -2.564 -8.828 1.00 0.00 C ATOM 180 CD1 TYR A 13 -3.429 -2.265 -10.145 1.00 0.00 C ATOM 181 CD2 TYR A 13 -3.358 -1.621 -7.844 1.00 0.00 C ATOM 182 CE1 TYR A 13 -3.949 -0.968 -10.492 1.00 0.00 C ATOM 183 CE2 TYR A 13 -3.877 -0.324 -8.191 1.00 0.00 C ATOM 184 CZ TYR A 13 -4.148 -0.061 -9.498 1.00 0.00 C ATOM 185 OH TYR A 13 -4.639 1.164 -9.826 1.00 0.00 O ATOM 0 H TYR A 13 -4.465 -3.799 -6.846 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.009 -5.382 -9.311 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.058 -3.868 -7.512 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.864 -4.245 -9.212 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -3.262 -3.004 -10.915 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -3.136 -1.856 -6.813 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -4.176 -0.721 -11.519 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.047 0.424 -7.431 1.00 0.00 H new ATOM 0 HH TYR A 13 -5.164 1.517 -9.078 1.00 0.00 H new ATOM 195 N GLY A 14 -2.337 -7.044 -8.336 1.00 0.00 N ATOM 196 CA GLY A 14 -1.715 -8.224 -7.761 1.00 0.00 C ATOM 197 C GLY A 14 -0.213 -8.010 -7.563 1.00 0.00 C ATOM 198 O GLY A 14 0.489 -8.904 -7.092 1.00 0.00 O ATOM 0 H GLY A 14 -2.158 -6.910 -9.331 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -2.182 -8.456 -6.804 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -1.881 -9.081 -8.413 1.00 0.00 H new ATOM 202 N ASP A 15 0.237 -6.820 -7.932 1.00 0.00 N ATOM 203 CA ASP A 15 1.643 -6.477 -7.800 1.00 0.00 C ATOM 204 C ASP A 15 1.834 -5.588 -6.570 1.00 0.00 C ATOM 205 O ASP A 15 1.057 -4.662 -6.342 1.00 0.00 O ATOM 206 CB ASP A 15 2.138 -5.703 -9.024 1.00 0.00 C ATOM 207 CG ASP A 15 1.137 -5.609 -10.178 1.00 0.00 C ATOM 208 OD1 ASP A 15 -0.027 -5.254 -9.892 1.00 0.00 O ATOM 209 OD2 ASP A 15 1.559 -5.894 -11.319 1.00 0.00 O ATOM 0 H ASP A 15 -0.347 -6.081 -8.323 1.00 0.00 H new ATOM 0 HA ASP A 15 2.209 -7.404 -7.706 1.00 0.00 H new ATOM 0 HB2 ASP A 15 2.406 -4.694 -8.713 1.00 0.00 H new ATOM 0 HB3 ASP A 15 3.049 -6.176 -9.391 1.00 0.00 H new ATOM 214 N SER A 16 2.872 -5.902 -5.808 1.00 0.00 N ATOM 215 CA SER A 16 3.174 -5.143 -4.606 1.00 0.00 C ATOM 216 C SER A 16 3.902 -3.849 -4.974 1.00 0.00 C ATOM 217 O SER A 16 3.714 -2.820 -4.326 1.00 0.00 O ATOM 218 CB SER A 16 4.018 -5.968 -3.632 1.00 0.00 C ATOM 219 OG SER A 16 4.987 -6.765 -4.308 1.00 0.00 O ATOM 0 H SER A 16 3.514 -6.671 -6.000 1.00 0.00 H new ATOM 0 HA SER A 16 2.234 -4.896 -4.112 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.522 -5.300 -2.933 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.366 -6.613 -3.043 1.00 0.00 H new ATOM 0 HG SER A 16 5.506 -7.275 -3.652 1.00 0.00 H new ATOM 225 N ASN A 17 4.719 -3.942 -6.013 1.00 0.00 N ATOM 226 CA ASN A 17 5.477 -2.791 -6.475 1.00 0.00 C ATOM 227 C ASN A 17 4.510 -1.726 -6.998 1.00 0.00 C ATOM 228 O ASN A 17 4.556 -0.575 -6.566 1.00 0.00 O ATOM 229 CB ASN A 17 6.420 -3.174 -7.617 1.00 0.00 C ATOM 230 CG ASN A 17 7.587 -2.190 -7.718 1.00 0.00 C ATOM 231 OD1 ASN A 17 7.437 -0.991 -7.551 1.00 0.00 O ATOM 232 ND2 ASN A 17 8.754 -2.762 -8.001 1.00 0.00 N ATOM 0 H ASN A 17 4.873 -4.797 -6.548 1.00 0.00 H new ATOM 0 HA ASN A 17 6.062 -2.414 -5.636 1.00 0.00 H new ATOM 0 HB2 ASN A 17 6.802 -4.182 -7.455 1.00 0.00 H new ATOM 0 HB3 ASN A 17 5.870 -3.189 -8.558 1.00 0.00 H new ATOM 0 HD21 ASN A 17 9.594 -2.190 -8.090 1.00 0.00 H new ATOM 0 HD22 ASN A 17 8.809 -3.773 -8.128 1.00 0.00 H new ATOM 239 N THR A 18 3.657 -2.148 -7.919 1.00 0.00 N ATOM 240 CA THR A 18 2.680 -1.245 -8.505 1.00 0.00 C ATOM 241 C THR A 18 1.645 -0.827 -7.458 1.00 0.00 C ATOM 242 O THR A 18 1.166 0.306 -7.472 1.00 0.00 O ATOM 243 CB THR A 18 2.067 -1.938 -9.723 1.00 0.00 C ATOM 244 OG1 THR A 18 2.293 -1.023 -10.793 1.00 0.00 O ATOM 245 CG2 THR A 18 0.543 -2.038 -9.634 1.00 0.00 C ATOM 0 H THR A 18 3.622 -3.103 -8.274 1.00 0.00 H new ATOM 0 HA THR A 18 3.148 -0.320 -8.841 1.00 0.00 H new ATOM 0 HB THR A 18 2.491 -2.937 -9.824 1.00 0.00 H new ATOM 0 HG1 THR A 18 1.928 -1.394 -11.623 1.00 0.00 H new ATOM 0 HG21 THR A 18 0.159 -2.538 -10.523 1.00 0.00 H new ATOM 0 HG22 THR A 18 0.267 -2.610 -8.748 1.00 0.00 H new ATOM 0 HG23 THR A 18 0.116 -1.037 -9.567 1.00 0.00 H new ATOM 253 N ALA A 19 1.330 -1.765 -6.577 1.00 0.00 N ATOM 254 CA ALA A 19 0.361 -1.508 -5.525 1.00 0.00 C ATOM 255 C ALA A 19 0.852 -0.349 -4.656 1.00 0.00 C ATOM 256 O ALA A 19 0.163 0.659 -4.512 1.00 0.00 O ATOM 257 CB ALA A 19 0.133 -2.787 -4.717 1.00 0.00 C ATOM 0 H ALA A 19 1.728 -2.704 -6.570 1.00 0.00 H new ATOM 0 HA ALA A 19 -0.599 -1.216 -5.951 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.594 -2.594 -3.928 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -0.244 -3.570 -5.374 1.00 0.00 H new ATOM 0 HB3 ALA A 19 1.075 -3.109 -4.272 1.00 0.00 H new ATOM 263 N TRP A 20 2.041 -0.531 -4.100 1.00 0.00 N ATOM 264 CA TRP A 20 2.632 0.487 -3.249 1.00 0.00 C ATOM 265 C TRP A 20 2.721 1.784 -4.055 1.00 0.00 C ATOM 266 O TRP A 20 2.320 2.845 -3.577 1.00 0.00 O ATOM 267 CB TRP A 20 3.987 0.028 -2.705 1.00 0.00 C ATOM 268 CG TRP A 20 4.745 1.108 -1.931 1.00 0.00 C ATOM 269 CD1 TRP A 20 5.213 2.277 -2.389 1.00 0.00 C ATOM 270 CD2 TRP A 20 5.107 1.071 -0.534 1.00 0.00 C ATOM 271 NE1 TRP A 20 5.847 2.993 -1.395 1.00 0.00 N ATOM 272 CE2 TRP A 20 5.781 2.236 -0.231 1.00 0.00 C ATOM 273 CE3 TRP A 20 4.874 0.085 0.441 1.00 0.00 C ATOM 274 CZ2 TRP A 20 6.276 2.526 1.046 1.00 0.00 C ATOM 275 CZ3 TRP A 20 5.375 0.389 1.712 1.00 0.00 C ATOM 276 CH2 TRP A 20 6.055 1.558 2.034 1.00 0.00 C ATOM 0 H TRP A 20 2.611 -1.368 -4.222 1.00 0.00 H new ATOM 0 HA TRP A 20 2.010 0.664 -2.371 1.00 0.00 H new ATOM 0 HB2 TRP A 20 3.833 -0.831 -2.053 1.00 0.00 H new ATOM 0 HB3 TRP A 20 4.605 -0.310 -3.537 1.00 0.00 H new ATOM 0 HD1 TRP A 20 5.107 2.616 -3.409 1.00 0.00 H new ATOM 0 HE1 TRP A 20 6.284 3.909 -1.496 1.00 0.00 H new ATOM 0 HE3 TRP A 20 4.350 -0.834 0.226 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 6.800 3.446 1.258 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 5.223 -0.336 2.498 1.00 0.00 H new ATOM 0 HH2 TRP A 20 6.411 1.719 3.041 1.00 0.00 H new ATOM 287 N THR A 21 3.248 1.658 -5.264 1.00 0.00 N ATOM 288 CA THR A 21 3.395 2.807 -6.141 1.00 0.00 C ATOM 289 C THR A 21 2.051 3.516 -6.318 1.00 0.00 C ATOM 290 O THR A 21 1.914 4.690 -5.975 1.00 0.00 O ATOM 291 CB THR A 21 4.004 2.322 -7.457 1.00 0.00 C ATOM 292 OG1 THR A 21 5.369 2.723 -7.376 1.00 0.00 O ATOM 293 CG2 THR A 21 3.464 3.084 -8.669 1.00 0.00 C ATOM 0 H THR A 21 3.579 0.777 -5.657 1.00 0.00 H new ATOM 0 HA THR A 21 4.066 3.551 -5.711 1.00 0.00 H new ATOM 0 HB THR A 21 3.803 1.258 -7.579 1.00 0.00 H new ATOM 0 HG1 THR A 21 5.840 2.446 -8.190 1.00 0.00 H new ATOM 0 HG21 THR A 21 3.929 2.700 -9.577 1.00 0.00 H new ATOM 0 HG22 THR A 21 2.384 2.951 -8.731 1.00 0.00 H new ATOM 0 HG23 THR A 21 3.694 4.144 -8.564 1.00 0.00 H new ATOM 301 N THR A 22 1.092 2.775 -6.854 1.00 0.00 N ATOM 302 CA THR A 22 -0.236 3.318 -7.081 1.00 0.00 C ATOM 303 C THR A 22 -0.824 3.853 -5.774 1.00 0.00 C ATOM 304 O THR A 22 -1.690 4.726 -5.790 1.00 0.00 O ATOM 305 CB THR A 22 -1.089 2.226 -7.730 1.00 0.00 C ATOM 306 OG1 THR A 22 -0.491 2.031 -9.008 1.00 0.00 O ATOM 307 CG2 THR A 22 -2.507 2.704 -8.051 1.00 0.00 C ATOM 0 H THR A 22 1.209 1.802 -7.138 1.00 0.00 H new ATOM 0 HA THR A 22 -0.204 4.171 -7.759 1.00 0.00 H new ATOM 0 HB THR A 22 -1.138 1.362 -7.067 1.00 0.00 H new ATOM 0 HG1 THR A 22 0.244 1.388 -8.930 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.070 1.891 -8.510 1.00 0.00 H new ATOM 0 HG22 THR A 22 -3.003 3.015 -7.132 1.00 0.00 H new ATOM 0 HG23 THR A 22 -2.459 3.547 -8.741 1.00 0.00 H new ATOM 315 N CYS A 23 -0.330 3.307 -4.673 1.00 0.00 N ATOM 316 CA CYS A 23 -0.795 3.718 -3.359 1.00 0.00 C ATOM 317 C CYS A 23 -0.123 5.046 -3.005 1.00 0.00 C ATOM 318 O CYS A 23 -0.762 5.943 -2.458 1.00 0.00 O ATOM 319 CB CYS A 23 -0.529 2.644 -2.303 1.00 0.00 C ATOM 320 SG CYS A 23 -2.020 1.764 -1.709 1.00 0.00 S ATOM 0 H CYS A 23 0.388 2.583 -4.664 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.876 3.854 -3.379 1.00 0.00 H new ATOM 0 HB2 CYS A 23 0.166 1.913 -2.716 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -0.034 3.108 -1.450 1.00 0.00 H new ATOM 325 N THR A 24 1.158 5.130 -3.332 1.00 0.00 N ATOM 326 CA THR A 24 1.924 6.333 -3.056 1.00 0.00 C ATOM 327 C THR A 24 1.735 7.355 -4.178 1.00 0.00 C ATOM 328 O THR A 24 2.703 7.768 -4.817 1.00 0.00 O ATOM 329 CB THR A 24 3.383 5.927 -2.843 1.00 0.00 C ATOM 330 OG1 THR A 24 3.594 4.882 -3.789 1.00 0.00 O ATOM 331 CG2 THR A 24 3.613 5.254 -1.488 1.00 0.00 C ATOM 0 H THR A 24 1.685 4.384 -3.786 1.00 0.00 H new ATOM 0 HA THR A 24 1.573 6.825 -2.149 1.00 0.00 H new ATOM 0 HB THR A 24 4.020 6.808 -2.923 1.00 0.00 H new ATOM 0 HG1 THR A 24 3.472 4.014 -3.350 1.00 0.00 H new ATOM 0 HG21 THR A 24 4.665 4.986 -1.389 1.00 0.00 H new ATOM 0 HG22 THR A 24 3.336 5.942 -0.689 1.00 0.00 H new ATOM 0 HG23 THR A 24 3.002 4.354 -1.420 1.00 0.00 H new ATOM 339 N THR A 25 0.483 7.735 -4.386 1.00 0.00 N ATOM 340 CA THR A 25 0.155 8.701 -5.420 1.00 0.00 C ATOM 341 C THR A 25 -0.868 9.713 -4.900 1.00 0.00 C ATOM 342 O THR A 25 -1.644 9.408 -3.996 1.00 0.00 O ATOM 343 CB THR A 25 -0.325 7.930 -6.652 1.00 0.00 C ATOM 344 OG1 THR A 25 -1.519 7.286 -6.215 1.00 0.00 O ATOM 345 CG2 THR A 25 0.609 6.775 -7.020 1.00 0.00 C ATOM 0 H THR A 25 -0.317 7.391 -3.855 1.00 0.00 H new ATOM 0 HA THR A 25 1.029 9.287 -5.705 1.00 0.00 H new ATOM 0 HB THR A 25 -0.409 8.612 -7.498 1.00 0.00 H new ATOM 0 HG1 THR A 25 -1.483 6.335 -6.450 1.00 0.00 H new ATOM 0 HG21 THR A 25 0.223 6.261 -7.900 1.00 0.00 H new ATOM 0 HG22 THR A 25 1.604 7.166 -7.235 1.00 0.00 H new ATOM 0 HG23 THR A 25 0.667 6.074 -6.187 1.00 0.00 H new ATOM 353 N PRO A 26 -0.836 10.928 -5.510 1.00 0.00 N ATOM 354 CA PRO A 26 -1.751 11.986 -5.118 1.00 0.00 C ATOM 355 C PRO A 26 -3.160 11.718 -5.651 1.00 0.00 C ATOM 356 O PRO A 26 -3.342 11.482 -6.844 1.00 0.00 O ATOM 357 CB PRO A 26 -1.138 13.261 -5.675 1.00 0.00 C ATOM 358 CG PRO A 26 -0.157 12.819 -6.748 1.00 0.00 C ATOM 359 CD PRO A 26 0.069 11.325 -6.585 1.00 0.00 C ATOM 0 HA PRO A 26 -1.874 12.057 -4.037 1.00 0.00 H new ATOM 0 HB2 PRO A 26 -1.905 13.913 -6.092 1.00 0.00 H new ATOM 0 HB3 PRO A 26 -0.632 13.825 -4.892 1.00 0.00 H new ATOM 0 HG2 PRO A 26 -0.551 13.040 -7.740 1.00 0.00 H new ATOM 0 HG3 PRO A 26 0.784 13.360 -6.651 1.00 0.00 H new ATOM 0 HD2 PRO A 26 -0.152 10.788 -7.507 1.00 0.00 H new ATOM 0 HD3 PRO A 26 1.106 11.107 -6.330 1.00 0.00 H new ATOM 367 N GLY A 27 -4.121 11.764 -4.739 1.00 0.00 N ATOM 368 CA GLY A 27 -5.508 11.528 -5.102 1.00 0.00 C ATOM 369 C GLY A 27 -6.442 11.849 -3.934 1.00 0.00 C ATOM 370 O GLY A 27 -6.203 12.796 -3.185 1.00 0.00 O ATOM 0 H GLY A 27 -3.966 11.961 -3.750 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -5.772 12.142 -5.963 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.638 10.488 -5.401 1.00 0.00 H new ATOM 374 N GLN A 28 -7.487 11.043 -3.814 1.00 0.00 N ATOM 375 CA GLN A 28 -8.458 11.229 -2.750 1.00 0.00 C ATOM 376 C GLN A 28 -8.333 10.109 -1.715 1.00 0.00 C ATOM 377 O GLN A 28 -8.671 10.296 -0.548 1.00 0.00 O ATOM 378 CB GLN A 28 -9.879 11.301 -3.311 1.00 0.00 C ATOM 379 CG GLN A 28 -10.372 12.748 -3.372 1.00 0.00 C ATOM 380 CD GLN A 28 -11.323 13.053 -2.212 1.00 0.00 C ATOM 381 OE1 GLN A 28 -11.185 12.543 -1.113 1.00 0.00 O ATOM 382 NE2 GLN A 28 -12.292 13.911 -2.519 1.00 0.00 N ATOM 0 H GLN A 28 -7.682 10.259 -4.437 1.00 0.00 H new ATOM 0 HA GLN A 28 -8.249 12.178 -2.256 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -9.902 10.863 -4.309 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -10.550 10.710 -2.688 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -9.521 13.428 -3.337 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -10.881 12.923 -4.320 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -12.349 14.301 -3.460 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -12.978 14.179 -1.813 1.00 0.00 H new ATOM 391 N THR A 29 -7.846 8.968 -2.182 1.00 0.00 N ATOM 392 CA THR A 29 -7.673 7.817 -1.311 1.00 0.00 C ATOM 393 C THR A 29 -6.211 7.366 -1.309 1.00 0.00 C ATOM 394 O THR A 29 -5.927 6.170 -1.330 1.00 0.00 O ATOM 395 CB THR A 29 -8.644 6.727 -1.769 1.00 0.00 C ATOM 396 OG1 THR A 29 -8.379 6.589 -3.162 1.00 0.00 O ATOM 397 CG2 THR A 29 -10.104 7.182 -1.711 1.00 0.00 C ATOM 0 H THR A 29 -7.566 8.816 -3.151 1.00 0.00 H new ATOM 0 HA THR A 29 -7.906 8.066 -0.276 1.00 0.00 H new ATOM 0 HB THR A 29 -8.515 5.841 -1.147 1.00 0.00 H new ATOM 0 HG1 THR A 29 -8.965 5.900 -3.540 1.00 0.00 H new ATOM 0 HG21 THR A 29 -10.751 6.372 -2.046 1.00 0.00 H new ATOM 0 HG22 THR A 29 -10.361 7.451 -0.686 1.00 0.00 H new ATOM 0 HG23 THR A 29 -10.241 8.048 -2.359 1.00 0.00 H new ATOM 405 N CYS A 30 -5.322 8.348 -1.283 1.00 0.00 N ATOM 406 CA CYS A 30 -3.896 8.067 -1.278 1.00 0.00 C ATOM 407 C CYS A 30 -3.584 7.188 -0.066 1.00 0.00 C ATOM 408 O CYS A 30 -3.240 6.017 -0.216 1.00 0.00 O ATOM 409 CB CYS A 30 -3.066 9.353 -1.279 1.00 0.00 C ATOM 410 SG CYS A 30 -1.350 9.159 -0.675 1.00 0.00 S ATOM 0 H CYS A 30 -5.561 9.339 -1.265 1.00 0.00 H new ATOM 0 HA CYS A 30 -3.624 7.536 -2.190 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -3.036 9.749 -2.294 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -3.572 10.096 -0.662 1.00 0.00 H new ATOM 415 N TYR A 31 -3.716 7.786 1.109 1.00 0.00 N ATOM 416 CA TYR A 31 -3.453 7.072 2.346 1.00 0.00 C ATOM 417 C TYR A 31 -4.501 5.983 2.585 1.00 0.00 C ATOM 418 O TYR A 31 -4.226 4.986 3.251 1.00 0.00 O ATOM 419 CB TYR A 31 -3.552 8.113 3.463 1.00 0.00 C ATOM 420 CG TYR A 31 -3.775 7.514 4.854 1.00 0.00 C ATOM 421 CD1 TYR A 31 -2.744 6.859 5.496 1.00 0.00 C ATOM 422 CD2 TYR A 31 -5.007 7.629 5.465 1.00 0.00 C ATOM 423 CE1 TYR A 31 -2.954 6.296 6.805 1.00 0.00 C ATOM 424 CE2 TYR A 31 -5.217 7.066 6.774 1.00 0.00 C ATOM 425 CZ TYR A 31 -4.180 6.427 7.379 1.00 0.00 C ATOM 426 OH TYR A 31 -4.378 5.895 8.615 1.00 0.00 O ATOM 0 H TYR A 31 -4.002 8.758 1.230 1.00 0.00 H new ATOM 0 HA TYR A 31 -2.476 6.589 2.310 1.00 0.00 H new ATOM 0 HB2 TYR A 31 -2.637 8.705 3.476 1.00 0.00 H new ATOM 0 HB3 TYR A 31 -4.371 8.796 3.237 1.00 0.00 H new ATOM 0 HD1 TYR A 31 -1.780 6.769 5.017 1.00 0.00 H new ATOM 0 HD2 TYR A 31 -5.814 8.141 4.962 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -2.156 5.781 7.319 1.00 0.00 H new ATOM 0 HE2 TYR A 31 -6.176 7.149 7.264 1.00 0.00 H new ATOM 0 HH TYR A 31 -5.300 6.065 8.901 1.00 0.00 H new ATOM 436 N THR A 32 -5.682 6.211 2.029 1.00 0.00 N ATOM 437 CA THR A 32 -6.773 5.263 2.172 1.00 0.00 C ATOM 438 C THR A 32 -6.420 3.937 1.494 1.00 0.00 C ATOM 439 O THR A 32 -6.856 2.875 1.935 1.00 0.00 O ATOM 440 CB THR A 32 -8.041 5.912 1.615 1.00 0.00 C ATOM 441 OG1 THR A 32 -8.400 6.876 2.601 1.00 0.00 O ATOM 442 CG2 THR A 32 -9.229 4.948 1.586 1.00 0.00 C ATOM 0 H THR A 32 -5.907 7.040 1.478 1.00 0.00 H new ATOM 0 HA THR A 32 -6.950 5.019 3.220 1.00 0.00 H new ATOM 0 HB THR A 32 -7.847 6.279 0.607 1.00 0.00 H new ATOM 0 HG1 THR A 32 -9.213 7.346 2.319 1.00 0.00 H new ATOM 0 HG21 THR A 32 -10.103 5.459 1.182 1.00 0.00 H new ATOM 0 HG22 THR A 32 -8.987 4.091 0.957 1.00 0.00 H new ATOM 0 HG23 THR A 32 -9.445 4.606 2.598 1.00 0.00 H new ATOM 450 N CYS A 33 -5.634 4.043 0.433 1.00 0.00 N ATOM 451 CA CYS A 33 -5.218 2.867 -0.311 1.00 0.00 C ATOM 452 C CYS A 33 -4.048 2.218 0.432 1.00 0.00 C ATOM 453 O CYS A 33 -3.799 1.023 0.282 1.00 0.00 O ATOM 454 CB CYS A 33 -4.855 3.210 -1.757 1.00 0.00 C ATOM 455 SG CYS A 33 -3.669 2.060 -2.545 1.00 0.00 S ATOM 0 H CYS A 33 -5.274 4.926 0.071 1.00 0.00 H new ATOM 0 HA CYS A 33 -6.046 2.161 -0.372 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -5.769 3.230 -2.351 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -4.436 4.216 -1.783 1.00 0.00 H new ATOM 460 N CYS A 34 -3.361 3.035 1.218 1.00 0.00 N ATOM 461 CA CYS A 34 -2.224 2.555 1.984 1.00 0.00 C ATOM 462 C CYS A 34 -2.742 1.616 3.075 1.00 0.00 C ATOM 463 O CYS A 34 -1.957 0.955 3.754 1.00 0.00 O ATOM 464 CB CYS A 34 -1.407 3.710 2.567 1.00 0.00 C ATOM 465 SG CYS A 34 -0.376 4.610 1.351 1.00 0.00 S ATOM 0 H CYS A 34 -3.570 4.026 1.340 1.00 0.00 H new ATOM 0 HA CYS A 34 -1.545 2.010 1.329 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -2.089 4.417 3.039 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.760 3.319 3.352 1.00 0.00 H new ATOM 470 N SER A 35 -4.060 1.586 3.210 1.00 0.00 N ATOM 471 CA SER A 35 -4.691 0.739 4.207 1.00 0.00 C ATOM 472 C SER A 35 -5.571 -0.309 3.522 1.00 0.00 C ATOM 473 O SER A 35 -6.223 -1.109 4.190 1.00 0.00 O ATOM 474 CB SER A 35 -5.522 1.568 5.189 1.00 0.00 C ATOM 475 OG SER A 35 -6.831 1.831 4.692 1.00 0.00 O ATOM 0 H SER A 35 -4.708 2.135 2.645 1.00 0.00 H new ATOM 0 HA SER A 35 -3.907 0.234 4.772 1.00 0.00 H new ATOM 0 HB2 SER A 35 -5.595 1.039 6.139 1.00 0.00 H new ATOM 0 HB3 SER A 35 -5.013 2.511 5.388 1.00 0.00 H new ATOM 0 HG SER A 35 -6.771 2.160 3.771 1.00 0.00 H new ATOM 481 N SER A 36 -5.559 -0.270 2.198 1.00 0.00 N ATOM 482 CA SER A 36 -6.347 -1.207 1.415 1.00 0.00 C ATOM 483 C SER A 36 -5.437 -2.273 0.802 1.00 0.00 C ATOM 484 O SER A 36 -5.715 -3.467 0.907 1.00 0.00 O ATOM 485 CB SER A 36 -7.131 -0.484 0.317 1.00 0.00 C ATOM 486 OG SER A 36 -8.386 -1.108 0.058 1.00 0.00 O ATOM 0 H SER A 36 -5.016 0.395 1.648 1.00 0.00 H new ATOM 0 HA SER A 36 -7.064 -1.689 2.080 1.00 0.00 H new ATOM 0 HB2 SER A 36 -7.295 0.553 0.611 1.00 0.00 H new ATOM 0 HB3 SER A 36 -6.540 -0.465 -0.598 1.00 0.00 H new ATOM 0 HG SER A 36 -8.857 -0.616 -0.647 1.00 0.00 H new ATOM 492 N CYS A 37 -4.367 -1.804 0.176 1.00 0.00 N ATOM 493 CA CYS A 37 -3.414 -2.702 -0.453 1.00 0.00 C ATOM 494 C CYS A 37 -2.296 -2.996 0.550 1.00 0.00 C ATOM 495 O CYS A 37 -1.150 -3.213 0.161 1.00 0.00 O ATOM 496 CB CYS A 37 -2.871 -2.124 -1.761 1.00 0.00 C ATOM 497 SG CYS A 37 -4.072 -2.086 -3.141 1.00 0.00 S ATOM 0 H CYS A 37 -4.139 -0.813 0.091 1.00 0.00 H new ATOM 0 HA CYS A 37 -3.912 -3.633 -0.723 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.520 -1.109 -1.575 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -2.004 -2.709 -2.068 1.00 0.00 H new ATOM 502 N PHE A 38 -2.669 -2.992 1.821 1.00 0.00 N ATOM 503 CA PHE A 38 -1.712 -3.255 2.883 1.00 0.00 C ATOM 504 C PHE A 38 -2.419 -3.733 4.153 1.00 0.00 C ATOM 505 O PHE A 38 -3.643 -3.652 4.254 1.00 0.00 O ATOM 506 CB PHE A 38 -0.997 -1.935 3.177 1.00 0.00 C ATOM 507 CG PHE A 38 0.000 -1.513 2.097 1.00 0.00 C ATOM 508 CD1 PHE A 38 0.846 -2.431 1.556 1.00 0.00 C ATOM 509 CD2 PHE A 38 0.042 -0.220 1.677 1.00 0.00 C ATOM 510 CE1 PHE A 38 1.772 -2.039 0.553 1.00 0.00 C ATOM 511 CE2 PHE A 38 0.968 0.172 0.674 1.00 0.00 C ATOM 512 CZ PHE A 38 1.813 -0.746 0.133 1.00 0.00 C ATOM 0 H PHE A 38 -3.621 -2.811 2.140 1.00 0.00 H new ATOM 0 HA PHE A 38 -1.016 -4.034 2.572 1.00 0.00 H new ATOM 0 HB2 PHE A 38 -1.742 -1.149 3.296 1.00 0.00 H new ATOM 0 HB3 PHE A 38 -0.471 -2.022 4.128 1.00 0.00 H new ATOM 0 HD1 PHE A 38 0.813 -3.458 1.889 1.00 0.00 H new ATOM 0 HD2 PHE A 38 -0.629 0.509 2.106 1.00 0.00 H new ATOM 0 HE1 PHE A 38 2.444 -2.768 0.124 1.00 0.00 H new ATOM 0 HE2 PHE A 38 1.001 1.199 0.341 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.517 -0.448 -0.630 1.00 0.00 H new ATOM 522 N ASP A 39 -1.619 -4.220 5.089 1.00 0.00 N ATOM 523 CA ASP A 39 -2.153 -4.711 6.348 1.00 0.00 C ATOM 524 C ASP A 39 -1.691 -3.796 7.484 1.00 0.00 C ATOM 525 O ASP A 39 -2.205 -2.689 7.643 1.00 0.00 O ATOM 526 CB ASP A 39 -1.650 -6.125 6.646 1.00 0.00 C ATOM 527 CG ASP A 39 -2.030 -6.669 8.025 1.00 0.00 C ATOM 528 OD1 ASP A 39 -3.249 -6.786 8.273 1.00 0.00 O ATOM 529 OD2 ASP A 39 -1.092 -6.956 8.799 1.00 0.00 O ATOM 0 H ASP A 39 -0.605 -4.285 5.001 1.00 0.00 H new ATOM 0 HA ASP A 39 -3.240 -4.724 6.271 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -2.040 -6.801 5.885 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -0.564 -6.135 6.555 1.00 0.00 H new ATOM 534 N VAL A 40 -0.726 -4.291 8.245 1.00 0.00 N ATOM 535 CA VAL A 40 -0.189 -3.532 9.362 1.00 0.00 C ATOM 536 C VAL A 40 1.068 -2.788 8.909 1.00 0.00 C ATOM 537 O VAL A 40 1.169 -1.574 9.076 1.00 0.00 O ATOM 538 CB VAL A 40 0.061 -4.460 10.553 1.00 0.00 C ATOM 539 CG1 VAL A 40 1.204 -5.433 10.260 1.00 0.00 C ATOM 540 CG2 VAL A 40 0.337 -3.656 11.825 1.00 0.00 C ATOM 0 H VAL A 40 -0.302 -5.209 8.110 1.00 0.00 H new ATOM 0 HA VAL A 40 -0.907 -2.783 9.696 1.00 0.00 H new ATOM 0 HB VAL A 40 -0.843 -5.046 10.717 1.00 0.00 H new ATOM 0 HG11 VAL A 40 1.361 -6.081 11.123 1.00 0.00 H new ATOM 0 HG12 VAL A 40 0.951 -6.041 9.391 1.00 0.00 H new ATOM 0 HG13 VAL A 40 2.116 -4.872 10.057 1.00 0.00 H new ATOM 0 HG21 VAL A 40 0.511 -4.339 12.656 1.00 0.00 H new ATOM 0 HG22 VAL A 40 1.218 -3.032 11.677 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -0.522 -3.023 12.049 1.00 0.00 H new ATOM 550 N VAL A 41 1.996 -3.548 8.346 1.00 0.00 N ATOM 551 CA VAL A 41 3.243 -2.976 7.868 1.00 0.00 C ATOM 552 C VAL A 41 2.972 -2.152 6.608 1.00 0.00 C ATOM 553 O VAL A 41 3.341 -0.981 6.536 1.00 0.00 O ATOM 554 CB VAL A 41 4.277 -4.083 7.648 1.00 0.00 C ATOM 555 CG1 VAL A 41 5.655 -3.493 7.342 1.00 0.00 C ATOM 556 CG2 VAL A 41 4.338 -5.023 8.854 1.00 0.00 C ATOM 0 H VAL A 41 1.909 -4.555 8.210 1.00 0.00 H new ATOM 0 HA VAL A 41 3.663 -2.301 8.613 1.00 0.00 H new ATOM 0 HB VAL A 41 3.964 -4.668 6.783 1.00 0.00 H new ATOM 0 HG11 VAL A 41 6.371 -4.301 7.190 1.00 0.00 H new ATOM 0 HG12 VAL A 41 5.598 -2.884 6.440 1.00 0.00 H new ATOM 0 HG13 VAL A 41 5.979 -2.873 8.178 1.00 0.00 H new ATOM 0 HG21 VAL A 41 5.080 -5.800 8.672 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.616 -4.457 9.743 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.361 -5.482 9.007 1.00 0.00 H new ATOM 566 N GLY A 42 2.329 -2.797 5.646 1.00 0.00 N ATOM 567 CA GLY A 42 2.003 -2.139 4.392 1.00 0.00 C ATOM 568 C GLY A 42 1.387 -0.761 4.639 1.00 0.00 C ATOM 569 O GLY A 42 1.540 0.147 3.824 1.00 0.00 O ATOM 0 H GLY A 42 2.025 -3.769 5.710 1.00 0.00 H new ATOM 0 HA2 GLY A 42 2.904 -2.035 3.787 1.00 0.00 H new ATOM 0 HA3 GLY A 42 1.307 -2.756 3.824 1.00 0.00 H new ATOM 573 N GLU A 43 0.704 -0.648 5.769 1.00 0.00 N ATOM 574 CA GLU A 43 0.064 0.604 6.135 1.00 0.00 C ATOM 575 C GLU A 43 1.081 1.553 6.773 1.00 0.00 C ATOM 576 O GLU A 43 1.304 2.656 6.276 1.00 0.00 O ATOM 577 CB GLU A 43 -1.122 0.361 7.070 1.00 0.00 C ATOM 578 CG GLU A 43 -2.113 1.525 7.012 1.00 0.00 C ATOM 579 CD GLU A 43 -2.899 1.642 8.319 1.00 0.00 C ATOM 580 OE1 GLU A 43 -2.274 2.047 9.323 1.00 0.00 O ATOM 581 OE2 GLU A 43 -4.108 1.323 8.285 1.00 0.00 O ATOM 0 H GLU A 43 0.580 -1.403 6.443 1.00 0.00 H new ATOM 0 HA GLU A 43 -0.321 1.072 5.229 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -1.626 -0.564 6.791 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -0.764 0.234 8.092 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -1.577 2.455 6.822 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -2.803 1.379 6.181 1.00 0.00 H new ATOM 588 N GLN A 44 1.670 1.090 7.866 1.00 0.00 N ATOM 589 CA GLN A 44 2.657 1.883 8.577 1.00 0.00 C ATOM 590 C GLN A 44 3.878 2.132 7.690 1.00 0.00 C ATOM 591 O GLN A 44 4.666 3.040 7.952 1.00 0.00 O ATOM 592 CB GLN A 44 3.062 1.208 9.889 1.00 0.00 C ATOM 593 CG GLN A 44 4.169 0.178 9.657 1.00 0.00 C ATOM 594 CD GLN A 44 4.289 -0.776 10.847 1.00 0.00 C ATOM 595 OE1 GLN A 44 5.296 -0.831 11.533 1.00 0.00 O ATOM 596 NE2 GLN A 44 3.208 -1.523 11.052 1.00 0.00 N ATOM 0 H GLN A 44 1.482 0.175 8.276 1.00 0.00 H new ATOM 0 HA GLN A 44 2.210 2.846 8.825 1.00 0.00 H new ATOM 0 HB2 GLN A 44 3.404 1.961 10.599 1.00 0.00 H new ATOM 0 HB3 GLN A 44 2.195 0.721 10.334 1.00 0.00 H new ATOM 0 HG2 GLN A 44 3.958 -0.390 8.751 1.00 0.00 H new ATOM 0 HG3 GLN A 44 5.119 0.689 9.499 1.00 0.00 H new ATOM 0 HE21 GLN A 44 2.398 -1.427 10.440 1.00 0.00 H new ATOM 0 HE22 GLN A 44 3.189 -2.192 11.822 1.00 0.00 H new ATOM 605 N ALA A 45 3.997 1.310 6.658 1.00 0.00 N ATOM 606 CA ALA A 45 5.109 1.429 5.730 1.00 0.00 C ATOM 607 C ALA A 45 4.759 2.456 4.651 1.00 0.00 C ATOM 608 O ALA A 45 5.578 3.309 4.312 1.00 0.00 O ATOM 609 CB ALA A 45 5.434 0.054 5.143 1.00 0.00 C ATOM 0 H ALA A 45 3.341 0.558 6.444 1.00 0.00 H new ATOM 0 HA ALA A 45 6.002 1.783 6.245 1.00 0.00 H new ATOM 0 HB1 ALA A 45 6.268 0.143 4.447 1.00 0.00 H new ATOM 0 HB2 ALA A 45 5.704 -0.630 5.947 1.00 0.00 H new ATOM 0 HB3 ALA A 45 4.561 -0.332 4.616 1.00 0.00 H new ATOM 615 N CYS A 46 3.542 2.340 4.141 1.00 0.00 N ATOM 616 CA CYS A 46 3.073 3.248 3.107 1.00 0.00 C ATOM 617 C CYS A 46 2.752 4.594 3.760 1.00 0.00 C ATOM 618 O CYS A 46 2.838 5.637 3.114 1.00 0.00 O ATOM 619 CB CYS A 46 1.870 2.676 2.356 1.00 0.00 C ATOM 620 SG CYS A 46 1.283 3.698 0.956 1.00 0.00 S ATOM 0 H CYS A 46 2.866 1.631 4.424 1.00 0.00 H new ATOM 0 HA CYS A 46 3.853 3.386 2.358 1.00 0.00 H new ATOM 0 HB2 CYS A 46 2.131 1.686 1.981 1.00 0.00 H new ATOM 0 HB3 CYS A 46 1.049 2.544 3.061 1.00 0.00 H new ATOM 625 N GLN A 47 2.388 4.527 5.032 1.00 0.00 N ATOM 626 CA GLN A 47 2.053 5.727 5.779 1.00 0.00 C ATOM 627 C GLN A 47 3.199 6.738 5.700 1.00 0.00 C ATOM 628 O GLN A 47 2.970 7.925 5.475 1.00 0.00 O ATOM 629 CB GLN A 47 1.716 5.392 7.233 1.00 0.00 C ATOM 630 CG GLN A 47 0.205 5.431 7.469 1.00 0.00 C ATOM 631 CD GLN A 47 -0.116 5.896 8.891 1.00 0.00 C ATOM 632 OE1 GLN A 47 -0.435 5.113 9.771 1.00 0.00 O ATOM 633 NE2 GLN A 47 -0.015 7.211 9.066 1.00 0.00 N ATOM 0 H GLN A 47 2.318 3.660 5.564 1.00 0.00 H new ATOM 0 HA GLN A 47 1.167 6.176 5.330 1.00 0.00 H new ATOM 0 HB2 GLN A 47 2.101 4.403 7.480 1.00 0.00 H new ATOM 0 HB3 GLN A 47 2.210 6.101 7.897 1.00 0.00 H new ATOM 0 HG2 GLN A 47 -0.262 6.103 6.749 1.00 0.00 H new ATOM 0 HG3 GLN A 47 -0.218 4.441 7.302 1.00 0.00 H new ATOM 0 HE21 GLN A 47 0.257 7.810 8.286 1.00 0.00 H new ATOM 0 HE22 GLN A 47 -0.210 7.620 9.980 1.00 0.00 H new ATOM 642 N MET A 48 4.408 6.230 5.891 1.00 0.00 N ATOM 643 CA MET A 48 5.590 7.074 5.845 1.00 0.00 C ATOM 644 C MET A 48 5.986 7.383 4.400 1.00 0.00 C ATOM 645 O MET A 48 6.961 8.094 4.158 1.00 0.00 O ATOM 646 CB MET A 48 6.748 6.369 6.553 1.00 0.00 C ATOM 647 CG MET A 48 6.570 6.412 8.072 1.00 0.00 C ATOM 648 SD MET A 48 8.128 6.085 8.879 1.00 0.00 S ATOM 649 CE MET A 48 8.302 7.581 9.836 1.00 0.00 C ATOM 0 H MET A 48 4.594 5.245 6.078 1.00 0.00 H new ATOM 0 HA MET A 48 5.363 8.014 6.349 1.00 0.00 H new ATOM 0 HB2 MET A 48 6.806 5.333 6.219 1.00 0.00 H new ATOM 0 HB3 MET A 48 7.690 6.845 6.280 1.00 0.00 H new ATOM 0 HG2 MET A 48 6.192 7.389 8.375 1.00 0.00 H new ATOM 0 HG3 MET A 48 5.829 5.674 8.381 1.00 0.00 H new ATOM 0 HE1 MET A 48 9.231 7.543 10.406 1.00 0.00 H new ATOM 0 HE2 MET A 48 8.322 8.441 9.167 1.00 0.00 H new ATOM 0 HE3 MET A 48 7.460 7.675 10.521 1.00 0.00 H new ATOM 659 N SER A 49 5.212 6.833 3.476 1.00 0.00 N ATOM 660 CA SER A 49 5.470 7.040 2.062 1.00 0.00 C ATOM 661 C SER A 49 4.221 7.602 1.379 1.00 0.00 C ATOM 662 O SER A 49 4.181 7.726 0.156 1.00 0.00 O ATOM 663 CB SER A 49 5.906 5.740 1.385 1.00 0.00 C ATOM 664 OG SER A 49 7.323 5.588 1.382 1.00 0.00 O ATOM 0 H SER A 49 4.405 6.243 3.680 1.00 0.00 H new ATOM 0 HA SER A 49 6.284 7.758 1.965 1.00 0.00 H new ATOM 0 HB2 SER A 49 5.452 4.893 1.900 1.00 0.00 H new ATOM 0 HB3 SER A 49 5.538 5.724 0.359 1.00 0.00 H new ATOM 0 HG SER A 49 7.596 5.085 0.586 1.00 0.00 H new ATOM 670 N ALA A 50 3.232 7.926 2.199 1.00 0.00 N ATOM 671 CA ALA A 50 1.986 8.471 1.689 1.00 0.00 C ATOM 672 C ALA A 50 2.263 9.809 1.001 1.00 0.00 C ATOM 673 O ALA A 50 2.092 10.868 1.604 1.00 0.00 O ATOM 674 CB ALA A 50 0.979 8.601 2.834 1.00 0.00 C ATOM 0 H ALA A 50 3.269 7.821 3.213 1.00 0.00 H new ATOM 0 HA ALA A 50 1.550 7.803 0.946 1.00 0.00 H new ATOM 0 HB1 ALA A 50 0.044 9.010 2.451 1.00 0.00 H new ATOM 0 HB2 ALA A 50 0.794 7.619 3.269 1.00 0.00 H new ATOM 0 HB3 ALA A 50 1.381 9.267 3.598 1.00 0.00 H new ATOM 680 N GLN A 51 2.686 9.719 -0.251 1.00 0.00 N ATOM 681 CA GLN A 51 2.989 10.909 -1.027 1.00 0.00 C ATOM 682 C GLN A 51 1.715 11.461 -1.671 1.00 0.00 C ATOM 683 O GLN A 51 1.568 11.429 -2.892 1.00 0.00 O ATOM 684 CB GLN A 51 4.055 10.618 -2.084 1.00 0.00 C ATOM 685 CG GLN A 51 5.190 11.643 -2.015 1.00 0.00 C ATOM 686 CD GLN A 51 5.857 11.815 -3.381 1.00 0.00 C ATOM 687 OE1 GLN A 51 5.730 12.834 -4.039 1.00 0.00 O ATOM 688 NE2 GLN A 51 6.573 10.763 -3.770 1.00 0.00 N ATOM 0 H GLN A 51 2.826 8.839 -0.748 1.00 0.00 H new ATOM 0 HA GLN A 51 3.390 11.666 -0.353 1.00 0.00 H new ATOM 0 HB2 GLN A 51 4.456 9.615 -1.935 1.00 0.00 H new ATOM 0 HB3 GLN A 51 3.603 10.636 -3.076 1.00 0.00 H new ATOM 0 HG2 GLN A 51 4.799 12.602 -1.674 1.00 0.00 H new ATOM 0 HG3 GLN A 51 5.931 11.322 -1.282 1.00 0.00 H new ATOM 0 HE21 GLN A 51 6.638 9.940 -3.170 1.00 0.00 H new ATOM 0 HE22 GLN A 51 7.057 10.779 -4.668 1.00 0.00 H new ATOM 697 N CYS A 52 0.827 11.955 -0.821 1.00 0.00 N ATOM 698 CA CYS A 52 -0.430 12.513 -1.291 1.00 0.00 C ATOM 699 C CYS A 52 -0.236 14.014 -1.511 1.00 0.00 C ATOM 700 O CYS A 52 -1.205 14.748 -1.702 1.00 0.00 O ATOM 701 CB CYS A 52 -1.577 12.221 -0.321 1.00 0.00 C ATOM 702 SG CYS A 52 -1.341 10.737 0.722 1.00 0.00 S ATOM 0 H CYS A 52 0.953 11.981 0.191 1.00 0.00 H new ATOM 0 HA CYS A 52 -0.711 12.042 -2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -1.714 13.086 0.328 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -2.497 12.103 -0.893 1.00 0.00 H new TER 707 CYS A 52