USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 342 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 VAL N :NH3+ -143:sc= 0.297 (180deg=0.00241) USER MOD Single : A 5 ASN : amide:sc= -0.81 K(o=-0.81,f=-0.18) USER MOD Single : A 7 SER OG : rot 150:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot -50:sc= 0.858 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0.404 K(o=0.4,f=0.94) USER MOD Single : A 19 THR OG1 : rot -32:sc= 1.08 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= -0.371 USER MOD Single : A 33 CYS SG : rot 32:sc= 0.103 USER MOD Single : A 35 SER OG : rot 84:sc= 0.603 USER MOD Single : A 37 HIS : no HD1:sc= -0.584 X(o=-0.58,f=-0.99!) USER MOD Single : A 38 GLN : amide:sc= -0.0288 X(o=-0.029,f=0) USER MOD Single : A 39 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0702 K(o=-0.07,f=-1.5!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.14 USER MOD Single : A 52 GLN : amide:sc= -0.107 X(o=-0.11,f=-0.012) USER MOD Single : A 54 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.58) USER MOD Single : A 55 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0258) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -9.911 -7.798 4.445 1.00 0.00 N ATOM 2 CA VAL A 1 -9.457 -6.551 5.110 1.00 0.00 C ATOM 3 C VAL A 1 -10.495 -6.052 6.114 1.00 0.00 C ATOM 4 O VAL A 1 -11.686 -6.000 5.811 1.00 0.00 O ATOM 5 CB VAL A 1 -9.172 -5.439 4.076 1.00 0.00 C ATOM 6 CG1 VAL A 1 -9.143 -4.068 4.738 1.00 0.00 C ATOM 7 CG2 VAL A 1 -7.862 -5.712 3.356 1.00 0.00 C ATOM 0 H1 VAL A 1 -9.097 -8.429 4.298 1.00 0.00 H new ATOM 0 H2 VAL A 1 -10.615 -8.275 5.044 1.00 0.00 H new ATOM 0 H3 VAL A 1 -10.339 -7.565 3.526 1.00 0.00 H new ATOM 0 HA VAL A 1 -8.535 -6.789 5.640 1.00 0.00 H new ATOM 0 HB VAL A 1 -9.980 -5.440 3.345 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -8.940 -3.305 3.986 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.107 -3.869 5.206 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -8.361 -4.047 5.497 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -7.674 -4.921 2.630 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -7.048 -5.741 4.080 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -7.923 -6.670 2.840 1.00 0.00 H new ATOM 17 N PRO A 2 -10.050 -5.676 7.328 1.00 0.00 N ATOM 18 CA PRO A 2 -10.944 -5.176 8.378 1.00 0.00 C ATOM 19 C PRO A 2 -11.823 -4.030 7.886 1.00 0.00 C ATOM 20 O PRO A 2 -13.025 -4.203 7.678 1.00 0.00 O ATOM 21 CB PRO A 2 -9.983 -4.683 9.463 1.00 0.00 C ATOM 22 CG PRO A 2 -8.732 -5.462 9.249 1.00 0.00 C ATOM 23 CD PRO A 2 -8.641 -5.707 7.768 1.00 0.00 C ATOM 0 HA PRO A 2 -11.637 -5.943 8.723 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -9.802 -3.612 9.373 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -10.390 -4.855 10.459 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -7.863 -4.910 9.607 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -8.760 -6.403 9.799 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.048 -4.940 7.270 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.172 -6.666 7.548 1.00 0.00 H new ATOM 31 N CYS A 3 -11.212 -2.863 7.698 1.00 0.00 N ATOM 32 CA CYS A 3 -11.929 -1.681 7.226 1.00 0.00 C ATOM 33 C CYS A 3 -13.154 -1.390 8.093 1.00 0.00 C ATOM 34 O CYS A 3 -13.038 -0.784 9.159 1.00 0.00 O ATOM 35 CB CYS A 3 -12.341 -1.863 5.763 1.00 0.00 C ATOM 36 SG CYS A 3 -13.200 -0.425 5.047 1.00 0.00 S ATOM 0 H CYS A 3 -10.218 -2.710 7.866 1.00 0.00 H new ATOM 0 HA CYS A 3 -11.257 -0.826 7.302 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -11.451 -2.073 5.170 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -12.990 -2.736 5.685 1.00 0.00 H new ATOM 41 N ASP A 4 -14.329 -1.821 7.634 1.00 0.00 N ATOM 42 CA ASP A 4 -15.567 -1.598 8.373 1.00 0.00 C ATOM 43 C ASP A 4 -16.303 -2.915 8.616 1.00 0.00 C ATOM 44 O ASP A 4 -15.700 -3.988 8.588 1.00 0.00 O ATOM 45 CB ASP A 4 -16.470 -0.624 7.614 1.00 0.00 C ATOM 46 CG ASP A 4 -17.171 0.352 8.539 1.00 0.00 C ATOM 47 OD1 ASP A 4 -16.485 0.970 9.381 1.00 0.00 O ATOM 48 OD2 ASP A 4 -18.406 0.500 8.422 1.00 0.00 O ATOM 0 H ASP A 4 -14.447 -2.325 6.755 1.00 0.00 H new ATOM 0 HA ASP A 4 -15.311 -1.165 9.340 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.874 -0.070 6.889 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.215 -1.186 7.051 1.00 0.00 H new ATOM 53 N ASN A 5 -17.608 -2.824 8.859 1.00 0.00 N ATOM 54 CA ASN A 5 -18.424 -4.007 9.113 1.00 0.00 C ATOM 55 C ASN A 5 -19.484 -4.184 8.030 1.00 0.00 C ATOM 56 O ASN A 5 -20.278 -5.124 8.073 1.00 0.00 O ATOM 57 CB ASN A 5 -19.093 -3.905 10.485 1.00 0.00 C ATOM 58 CG ASN A 5 -19.555 -2.495 10.800 1.00 0.00 C ATOM 59 OD1 ASN A 5 -20.742 -2.184 10.710 1.00 0.00 O ATOM 60 ND2 ASN A 5 -18.615 -1.633 11.172 1.00 0.00 N ATOM 0 H ASN A 5 -18.122 -1.944 8.885 1.00 0.00 H new ATOM 0 HA ASN A 5 -17.769 -4.878 9.098 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -19.947 -4.581 10.521 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -18.393 -4.235 11.253 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -18.866 -0.670 11.396 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -17.642 -1.934 11.233 1.00 0.00 H new ATOM 67 N VAL A 6 -19.491 -3.276 7.058 1.00 0.00 N ATOM 68 CA VAL A 6 -20.452 -3.335 5.964 1.00 0.00 C ATOM 69 C VAL A 6 -19.766 -3.702 4.652 1.00 0.00 C ATOM 70 O VAL A 6 -20.254 -4.544 3.899 1.00 0.00 O ATOM 71 CB VAL A 6 -21.194 -1.996 5.788 1.00 0.00 C ATOM 72 CG1 VAL A 6 -22.375 -1.909 6.744 1.00 0.00 C ATOM 73 CG2 VAL A 6 -20.246 -0.825 5.995 1.00 0.00 C ATOM 0 H VAL A 6 -18.842 -2.491 7.007 1.00 0.00 H new ATOM 0 HA VAL A 6 -21.177 -4.107 6.222 1.00 0.00 H new ATOM 0 HB VAL A 6 -21.576 -1.947 4.768 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -22.886 -0.957 6.605 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -23.068 -2.726 6.542 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -22.018 -1.982 7.771 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -20.790 0.111 5.866 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -19.830 -0.867 7.002 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.438 -0.878 5.266 1.00 0.00 H new ATOM 83 N SER A 7 -18.631 -3.064 4.387 1.00 0.00 N ATOM 84 CA SER A 7 -17.873 -3.324 3.170 1.00 0.00 C ATOM 85 C SER A 7 -16.702 -4.259 3.454 1.00 0.00 C ATOM 86 O SER A 7 -15.953 -4.057 4.410 1.00 0.00 O ATOM 87 CB SER A 7 -17.362 -2.012 2.571 1.00 0.00 C ATOM 88 OG SER A 7 -16.464 -1.363 3.455 1.00 0.00 O ATOM 0 H SER A 7 -18.216 -2.362 5.000 1.00 0.00 H new ATOM 0 HA SER A 7 -18.536 -3.806 2.452 1.00 0.00 H new ATOM 0 HB2 SER A 7 -16.863 -2.212 1.623 1.00 0.00 H new ATOM 0 HB3 SER A 7 -18.204 -1.354 2.356 1.00 0.00 H new ATOM 0 HG SER A 7 -15.812 -0.846 2.937 1.00 0.00 H new ATOM 94 N SER A 8 -16.552 -5.284 2.622 1.00 0.00 N ATOM 95 CA SER A 8 -15.473 -6.251 2.791 1.00 0.00 C ATOM 96 C SER A 8 -14.767 -6.523 1.467 1.00 0.00 C ATOM 97 O SER A 8 -15.393 -6.942 0.491 1.00 0.00 O ATOM 98 CB SER A 8 -16.018 -7.558 3.371 1.00 0.00 C ATOM 99 OG SER A 8 -15.475 -7.811 4.657 1.00 0.00 O ATOM 0 H SER A 8 -17.162 -5.467 1.825 1.00 0.00 H new ATOM 0 HA SER A 8 -14.747 -5.827 3.485 1.00 0.00 H new ATOM 0 HB2 SER A 8 -17.105 -7.506 3.435 1.00 0.00 H new ATOM 0 HB3 SER A 8 -15.778 -8.385 2.702 1.00 0.00 H new ATOM 0 HG SER A 8 -15.840 -8.651 5.007 1.00 0.00 H new ATOM 105 N CYS A 9 -13.459 -6.288 1.442 1.00 0.00 N ATOM 106 CA CYS A 9 -12.660 -6.511 0.243 1.00 0.00 C ATOM 107 C CYS A 9 -11.596 -7.577 0.501 1.00 0.00 C ATOM 108 O CYS A 9 -11.240 -7.837 1.651 1.00 0.00 O ATOM 109 CB CYS A 9 -11.998 -5.206 -0.205 1.00 0.00 C ATOM 110 SG CYS A 9 -13.084 -3.746 -0.104 1.00 0.00 S ATOM 0 H CYS A 9 -12.929 -5.942 2.242 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.320 -6.861 -0.551 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.114 -5.031 0.408 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.655 -5.320 -1.233 1.00 0.00 H new ATOM 115 N PRO A 10 -11.074 -8.218 -0.562 1.00 0.00 N ATOM 116 CA PRO A 10 -10.057 -9.258 -0.426 1.00 0.00 C ATOM 117 C PRO A 10 -8.650 -8.680 -0.303 1.00 0.00 C ATOM 118 O PRO A 10 -8.476 -7.463 -0.222 1.00 0.00 O ATOM 119 CB PRO A 10 -10.203 -10.041 -1.727 1.00 0.00 C ATOM 120 CG PRO A 10 -10.635 -9.025 -2.729 1.00 0.00 C ATOM 121 CD PRO A 10 -11.443 -7.994 -1.976 1.00 0.00 C ATOM 0 HA PRO A 10 -10.192 -9.858 0.474 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.262 -10.508 -2.016 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -10.939 -10.839 -1.629 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.772 -8.565 -3.211 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.232 -9.486 -3.516 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.198 -6.982 -2.297 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.513 -8.129 -2.136 1.00 0.00 H new ATOM 129 N SER A 11 -7.652 -9.557 -0.278 1.00 0.00 N ATOM 130 CA SER A 11 -6.261 -9.132 -0.152 1.00 0.00 C ATOM 131 C SER A 11 -5.864 -8.186 -1.280 1.00 0.00 C ATOM 132 O SER A 11 -6.521 -8.131 -2.320 1.00 0.00 O ATOM 133 CB SER A 11 -5.330 -10.345 -0.144 1.00 0.00 C ATOM 134 OG SER A 11 -5.631 -11.212 0.936 1.00 0.00 O ATOM 0 H SER A 11 -7.780 -10.567 -0.343 1.00 0.00 H new ATOM 0 HA SER A 11 -6.165 -8.598 0.793 1.00 0.00 H new ATOM 0 HB2 SER A 11 -5.424 -10.886 -1.086 1.00 0.00 H new ATOM 0 HB3 SER A 11 -4.295 -10.012 -0.070 1.00 0.00 H new ATOM 0 HG SER A 11 -5.023 -11.980 0.918 1.00 0.00 H new ATOM 140 N SER A 12 -4.780 -7.446 -1.061 1.00 0.00 N ATOM 141 CA SER A 12 -4.277 -6.496 -2.049 1.00 0.00 C ATOM 142 C SER A 12 -5.347 -5.475 -2.425 1.00 0.00 C ATOM 143 O SER A 12 -5.304 -4.883 -3.505 1.00 0.00 O ATOM 144 CB SER A 12 -3.785 -7.233 -3.297 1.00 0.00 C ATOM 145 OG SER A 12 -4.805 -7.320 -4.277 1.00 0.00 O ATOM 0 H SER A 12 -4.230 -7.487 -0.203 1.00 0.00 H new ATOM 0 HA SER A 12 -3.439 -5.960 -1.603 1.00 0.00 H new ATOM 0 HB2 SER A 12 -2.921 -6.714 -3.712 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.453 -8.235 -3.024 1.00 0.00 H new ATOM 0 HG SER A 12 -5.626 -7.663 -3.866 1.00 0.00 H new ATOM 151 N ASP A 13 -6.302 -5.267 -1.525 1.00 0.00 N ATOM 152 CA ASP A 13 -7.378 -4.312 -1.756 1.00 0.00 C ATOM 153 C ASP A 13 -7.597 -3.438 -0.525 1.00 0.00 C ATOM 154 O ASP A 13 -8.187 -3.875 0.463 1.00 0.00 O ATOM 155 CB ASP A 13 -8.673 -5.042 -2.115 1.00 0.00 C ATOM 156 CG ASP A 13 -8.747 -5.401 -3.587 1.00 0.00 C ATOM 157 OD1 ASP A 13 -7.971 -6.277 -4.023 1.00 0.00 O ATOM 158 OD2 ASP A 13 -9.580 -4.806 -4.302 1.00 0.00 O ATOM 0 H ASP A 13 -6.352 -5.748 -0.627 1.00 0.00 H new ATOM 0 HA ASP A 13 -7.090 -3.673 -2.591 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.752 -5.951 -1.518 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.525 -4.414 -1.854 1.00 0.00 H new ATOM 163 N THR A 14 -7.116 -2.201 -0.594 1.00 0.00 N ATOM 164 CA THR A 14 -7.254 -1.262 0.511 1.00 0.00 C ATOM 165 C THR A 14 -8.609 -0.562 0.466 1.00 0.00 C ATOM 166 O THR A 14 -9.212 -0.420 -0.601 1.00 0.00 O ATOM 167 CB THR A 14 -6.129 -0.207 0.494 1.00 0.00 C ATOM 168 OG1 THR A 14 -6.109 0.506 1.736 1.00 0.00 O ATOM 169 CG2 THR A 14 -6.316 0.773 -0.654 1.00 0.00 C ATOM 0 H THR A 14 -6.626 -1.826 -1.406 1.00 0.00 H new ATOM 0 HA THR A 14 -7.180 -1.837 1.434 1.00 0.00 H new ATOM 0 HB THR A 14 -5.180 -0.725 0.354 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.391 1.173 1.719 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.509 1.506 -0.642 1.00 0.00 H new ATOM 0 HG22 THR A 14 -6.301 0.232 -1.600 1.00 0.00 H new ATOM 0 HG23 THR A 14 -7.272 1.285 -0.544 1.00 0.00 H new ATOM 177 N CYS A 15 -9.086 -0.136 1.632 1.00 0.00 N ATOM 178 CA CYS A 15 -10.375 0.540 1.733 1.00 0.00 C ATOM 179 C CYS A 15 -10.249 2.031 1.449 1.00 0.00 C ATOM 180 O CYS A 15 -9.863 2.813 2.318 1.00 0.00 O ATOM 181 CB CYS A 15 -10.979 0.322 3.121 1.00 0.00 C ATOM 182 SG CYS A 15 -12.632 -0.445 3.100 1.00 0.00 S ATOM 0 H CYS A 15 -8.598 -0.247 2.521 1.00 0.00 H new ATOM 0 HA CYS A 15 -11.035 0.109 0.980 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -10.306 -0.307 3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -11.042 1.282 3.633 1.00 0.00 H new ATOM 187 N CYS A 16 -10.591 2.417 0.225 1.00 0.00 N ATOM 188 CA CYS A 16 -10.536 3.813 -0.186 1.00 0.00 C ATOM 189 C CYS A 16 -11.920 4.447 -0.092 1.00 0.00 C ATOM 190 O CYS A 16 -12.763 4.257 -0.970 1.00 0.00 O ATOM 191 CB CYS A 16 -10.003 3.925 -1.616 1.00 0.00 C ATOM 192 SG CYS A 16 -8.276 4.449 -1.721 1.00 0.00 S ATOM 0 H CYS A 16 -10.911 1.778 -0.503 1.00 0.00 H new ATOM 0 HA CYS A 16 -9.860 4.345 0.483 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -10.109 2.958 -2.108 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -10.621 4.633 -2.168 1.00 0.00 H new ATOM 0 HG CYS A 16 -7.917 4.512 -2.969 1.00 0.00 H new ATOM 198 N GLN A 17 -12.150 5.190 0.985 1.00 0.00 N ATOM 199 CA GLN A 17 -13.435 5.843 1.206 1.00 0.00 C ATOM 200 C GLN A 17 -13.523 7.160 0.441 1.00 0.00 C ATOM 201 O GLN A 17 -12.610 7.985 0.497 1.00 0.00 O ATOM 202 CB GLN A 17 -13.647 6.087 2.700 1.00 0.00 C ATOM 203 CG GLN A 17 -15.057 6.531 3.053 1.00 0.00 C ATOM 204 CD GLN A 17 -15.078 7.645 4.081 1.00 0.00 C ATOM 205 OE1 GLN A 17 -15.323 8.806 3.751 1.00 0.00 O ATOM 206 NE2 GLN A 17 -14.820 7.297 5.336 1.00 0.00 N ATOM 0 H GLN A 17 -11.462 5.355 1.720 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.220 5.184 0.834 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.417 5.171 3.245 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -12.941 6.845 3.039 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.565 6.866 2.149 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.617 5.678 3.436 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -14.622 6.323 5.565 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.820 8.004 6.071 1.00 0.00 H new ATOM 215 N LEU A 18 -14.630 7.348 -0.271 1.00 0.00 N ATOM 216 CA LEU A 18 -14.845 8.561 -1.051 1.00 0.00 C ATOM 217 C LEU A 18 -15.555 9.625 -0.216 1.00 0.00 C ATOM 218 O LEU A 18 -15.789 9.435 0.978 1.00 0.00 O ATOM 219 CB LEU A 18 -15.668 8.248 -2.305 1.00 0.00 C ATOM 220 CG LEU A 18 -15.482 6.837 -2.868 1.00 0.00 C ATOM 221 CD1 LEU A 18 -16.575 6.518 -3.878 1.00 0.00 C ATOM 222 CD2 LEU A 18 -14.109 6.692 -3.505 1.00 0.00 C ATOM 0 H LEU A 18 -15.393 6.674 -0.324 1.00 0.00 H new ATOM 0 HA LEU A 18 -13.871 8.948 -1.351 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -16.723 8.394 -2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -15.409 8.969 -3.080 1.00 0.00 H new ATOM 0 HG LEU A 18 -15.555 6.126 -2.045 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -16.427 5.511 -4.268 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -17.549 6.580 -3.392 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -16.533 7.235 -4.698 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -13.996 5.682 -3.899 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -14.007 7.412 -4.317 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -13.339 6.877 -2.756 1.00 0.00 H new ATOM 234 N THR A 19 -15.891 10.743 -0.851 1.00 0.00 N ATOM 235 CA THR A 19 -16.572 11.837 -0.166 1.00 0.00 C ATOM 236 C THR A 19 -18.081 11.614 -0.130 1.00 0.00 C ATOM 237 O THR A 19 -18.829 12.441 0.394 1.00 0.00 O ATOM 238 CB THR A 19 -16.277 13.192 -0.841 1.00 0.00 C ATOM 239 OG1 THR A 19 -16.995 14.239 -0.178 1.00 0.00 O ATOM 240 CG2 THR A 19 -16.662 13.159 -2.314 1.00 0.00 C ATOM 0 H THR A 19 -15.703 10.916 -1.839 1.00 0.00 H new ATOM 0 HA THR A 19 -16.190 11.857 0.855 1.00 0.00 H new ATOM 0 HB THR A 19 -15.207 13.384 -0.765 1.00 0.00 H new ATOM 0 HG1 THR A 19 -17.842 13.887 0.167 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.445 14.126 -2.769 1.00 0.00 H new ATOM 0 HG22 THR A 19 -16.090 12.382 -2.822 1.00 0.00 H new ATOM 0 HG23 THR A 19 -17.727 12.945 -2.407 1.00 0.00 H new ATOM 248 N SER A 20 -18.526 10.491 -0.688 1.00 0.00 N ATOM 249 CA SER A 20 -19.947 10.161 -0.717 1.00 0.00 C ATOM 250 C SER A 20 -20.291 9.122 0.346 1.00 0.00 C ATOM 251 O SER A 20 -21.343 8.483 0.286 1.00 0.00 O ATOM 252 CB SER A 20 -20.343 9.641 -2.100 1.00 0.00 C ATOM 253 OG SER A 20 -20.654 10.709 -2.978 1.00 0.00 O ATOM 0 H SER A 20 -17.923 9.795 -1.126 1.00 0.00 H new ATOM 0 HA SER A 20 -20.507 11.071 -0.502 1.00 0.00 H new ATOM 0 HB2 SER A 20 -19.528 9.050 -2.517 1.00 0.00 H new ATOM 0 HB3 SER A 20 -21.204 8.978 -2.010 1.00 0.00 H new ATOM 0 HG SER A 20 -20.902 10.350 -3.855 1.00 0.00 H new ATOM 259 N GLY A 21 -19.400 8.959 1.321 1.00 0.00 N ATOM 260 CA GLY A 21 -19.629 7.998 2.384 1.00 0.00 C ATOM 261 C GLY A 21 -19.596 6.565 1.889 1.00 0.00 C ATOM 262 O GLY A 21 -20.157 5.669 2.520 1.00 0.00 O ATOM 0 H GLY A 21 -18.524 9.476 1.393 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -18.872 8.129 3.157 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -20.596 8.197 2.847 1.00 0.00 H new ATOM 266 N GLU A 22 -18.938 6.350 0.755 1.00 0.00 N ATOM 267 CA GLU A 22 -18.834 5.018 0.169 1.00 0.00 C ATOM 268 C GLU A 22 -17.431 4.448 0.358 1.00 0.00 C ATOM 269 O GLU A 22 -16.464 5.192 0.520 1.00 0.00 O ATOM 270 CB GLU A 22 -19.188 5.070 -1.319 1.00 0.00 C ATOM 271 CG GLU A 22 -19.002 3.748 -2.044 1.00 0.00 C ATOM 272 CD GLU A 22 -19.939 3.593 -3.227 1.00 0.00 C ATOM 273 OE1 GLU A 22 -21.167 3.721 -3.032 1.00 0.00 O ATOM 274 OE2 GLU A 22 -19.445 3.346 -4.346 1.00 0.00 O ATOM 0 H GLU A 22 -18.468 7.082 0.222 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.539 4.362 0.680 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -20.225 5.388 -1.424 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -18.572 5.828 -1.803 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -17.971 3.669 -2.389 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -19.167 2.928 -1.345 1.00 0.00 H new ATOM 281 N TRP A 23 -17.329 3.121 0.334 1.00 0.00 N ATOM 282 CA TRP A 23 -16.046 2.447 0.500 1.00 0.00 C ATOM 283 C TRP A 23 -15.706 1.614 -0.732 1.00 0.00 C ATOM 284 O TRP A 23 -16.372 0.622 -1.026 1.00 0.00 O ATOM 285 CB TRP A 23 -16.069 1.550 1.738 1.00 0.00 C ATOM 286 CG TRP A 23 -16.352 2.292 3.007 1.00 0.00 C ATOM 287 CD1 TRP A 23 -17.578 2.634 3.500 1.00 0.00 C ATOM 288 CD2 TRP A 23 -15.390 2.784 3.947 1.00 0.00 C ATOM 289 NE1 TRP A 23 -17.438 3.308 4.689 1.00 0.00 N ATOM 290 CE2 TRP A 23 -16.104 3.412 4.984 1.00 0.00 C ATOM 291 CE3 TRP A 23 -13.993 2.755 4.012 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -15.469 4.004 6.074 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -13.364 3.343 5.094 1.00 0.00 C ATOM 294 CH2 TRP A 23 -14.102 3.959 6.112 1.00 0.00 C ATOM 0 H TRP A 23 -18.121 2.492 0.201 1.00 0.00 H new ATOM 0 HA TRP A 23 -15.280 3.212 0.627 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -16.825 0.776 1.602 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -15.108 1.044 1.829 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -18.521 2.408 3.025 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -18.202 3.671 5.259 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -13.416 2.282 3.231 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -16.035 4.481 6.860 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -12.286 3.327 5.155 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -13.581 4.408 6.945 1.00 0.00 H new ATOM 305 N GLY A 24 -14.660 2.021 -1.446 1.00 0.00 N ATOM 306 CA GLY A 24 -14.247 1.298 -2.636 1.00 0.00 C ATOM 307 C GLY A 24 -12.930 0.573 -2.439 1.00 0.00 C ATOM 308 O GLY A 24 -11.999 1.121 -1.851 1.00 0.00 O ATOM 0 H GLY A 24 -14.092 2.838 -1.222 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -15.019 0.578 -2.907 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.155 1.995 -3.469 1.00 0.00 H new ATOM 312 N CYS A 25 -12.850 -0.659 -2.929 1.00 0.00 N ATOM 313 CA CYS A 25 -11.633 -1.453 -2.796 1.00 0.00 C ATOM 314 C CYS A 25 -10.645 -1.126 -3.912 1.00 0.00 C ATOM 315 O CYS A 25 -10.870 -1.466 -5.073 1.00 0.00 O ATOM 316 CB CYS A 25 -11.966 -2.946 -2.813 1.00 0.00 C ATOM 317 SG CYS A 25 -13.563 -3.362 -2.040 1.00 0.00 S ATOM 0 H CYS A 25 -13.610 -1.129 -3.420 1.00 0.00 H new ATOM 0 HA CYS A 25 -11.170 -1.204 -1.841 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -11.973 -3.294 -3.846 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -11.173 -3.490 -2.299 1.00 0.00 H new ATOM 322 N CYS A 26 -9.551 -0.463 -3.547 1.00 0.00 N ATOM 323 CA CYS A 26 -8.525 -0.087 -4.515 1.00 0.00 C ATOM 324 C CYS A 26 -7.208 -0.795 -4.205 1.00 0.00 C ATOM 325 O CYS A 26 -6.902 -1.058 -3.046 1.00 0.00 O ATOM 326 CB CYS A 26 -8.325 1.433 -4.505 1.00 0.00 C ATOM 327 SG CYS A 26 -6.611 1.963 -4.739 1.00 0.00 S ATOM 0 H CYS A 26 -9.352 -0.175 -2.589 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.855 -0.394 -5.507 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.939 1.873 -5.291 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -8.689 1.829 -3.557 1.00 0.00 H new ATOM 0 HG CYS A 26 -6.551 3.261 -4.716 1.00 0.00 H new ATOM 333 N PRO A 27 -6.409 -1.116 -5.242 1.00 0.00 N ATOM 334 CA PRO A 27 -5.122 -1.797 -5.069 1.00 0.00 C ATOM 335 C PRO A 27 -4.259 -1.142 -3.996 1.00 0.00 C ATOM 336 O PRO A 27 -3.891 0.029 -4.108 1.00 0.00 O ATOM 337 CB PRO A 27 -4.451 -1.678 -6.448 1.00 0.00 C ATOM 338 CG PRO A 27 -5.310 -0.747 -7.243 1.00 0.00 C ATOM 339 CD PRO A 27 -6.686 -0.844 -6.655 1.00 0.00 C ATOM 0 HA PRO A 27 -5.254 -2.828 -4.739 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.436 -1.291 -6.356 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -4.378 -2.652 -6.932 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -4.933 0.274 -7.186 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -5.316 -1.027 -8.297 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -7.250 0.079 -6.787 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.269 -1.642 -7.115 1.00 0.00 H new ATOM 347 N ILE A 28 -3.945 -1.906 -2.951 1.00 0.00 N ATOM 348 CA ILE A 28 -3.134 -1.414 -1.849 1.00 0.00 C ATOM 349 C ILE A 28 -1.811 -0.829 -2.336 1.00 0.00 C ATOM 350 O ILE A 28 -1.416 -1.010 -3.488 1.00 0.00 O ATOM 351 CB ILE A 28 -2.859 -2.519 -0.789 1.00 0.00 C ATOM 352 CG1 ILE A 28 -1.830 -3.561 -1.267 1.00 0.00 C ATOM 353 CG2 ILE A 28 -4.153 -3.196 -0.392 1.00 0.00 C ATOM 354 CD1 ILE A 28 -1.881 -3.867 -2.745 1.00 0.00 C ATOM 0 H ILE A 28 -4.245 -2.875 -2.848 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.713 -0.620 -1.377 1.00 0.00 H new ATOM 0 HB ILE A 28 -2.425 -2.026 0.081 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -0.830 -3.205 -1.018 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.986 -4.486 -0.713 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -3.947 -3.967 0.350 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -4.835 -2.458 0.031 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -4.610 -3.651 -1.271 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -1.122 -4.610 -2.989 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.866 -4.257 -3.002 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -1.692 -2.955 -3.312 1.00 0.00 H new ATOM 366 N PRO A 29 -1.119 -0.101 -1.453 1.00 0.00 N ATOM 367 CA PRO A 29 0.156 0.543 -1.747 1.00 0.00 C ATOM 368 C PRO A 29 1.331 -0.401 -1.534 1.00 0.00 C ATOM 369 O PRO A 29 2.383 0.006 -1.038 1.00 0.00 O ATOM 370 CB PRO A 29 0.204 1.684 -0.712 1.00 0.00 C ATOM 371 CG PRO A 29 -1.088 1.599 0.040 1.00 0.00 C ATOM 372 CD PRO A 29 -1.519 0.180 -0.083 1.00 0.00 C ATOM 0 HA PRO A 29 0.229 0.872 -2.784 1.00 0.00 H new ATOM 0 HB2 PRO A 29 1.056 1.570 -0.042 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.310 2.652 -1.201 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -0.955 1.881 1.084 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -1.833 2.275 -0.380 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.019 -0.469 0.636 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.591 0.058 0.069 1.00 0.00 H new ATOM 380 N GLU A 30 1.140 -1.669 -1.889 1.00 0.00 N ATOM 381 CA GLU A 30 2.179 -2.675 -1.713 1.00 0.00 C ATOM 382 C GLU A 30 2.522 -2.812 -0.234 1.00 0.00 C ATOM 383 O GLU A 30 3.687 -2.736 0.159 1.00 0.00 O ATOM 384 CB GLU A 30 3.429 -2.306 -2.519 1.00 0.00 C ATOM 385 CG GLU A 30 4.370 -3.476 -2.755 1.00 0.00 C ATOM 386 CD GLU A 30 5.163 -3.334 -4.039 1.00 0.00 C ATOM 387 OE1 GLU A 30 6.122 -2.532 -4.060 1.00 0.00 O ATOM 388 OE2 GLU A 30 4.826 -4.023 -5.024 1.00 0.00 O ATOM 0 H GLU A 30 0.276 -2.022 -2.300 1.00 0.00 H new ATOM 0 HA GLU A 30 1.807 -3.631 -2.081 1.00 0.00 H new ATOM 0 HB2 GLU A 30 3.122 -1.898 -3.482 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.969 -1.517 -1.995 1.00 0.00 H new ATOM 0 HG2 GLU A 30 5.058 -3.560 -1.914 1.00 0.00 H new ATOM 0 HG3 GLU A 30 3.794 -4.401 -2.788 1.00 0.00 H new ATOM 395 N ALA A 31 1.489 -3.004 0.582 1.00 0.00 N ATOM 396 CA ALA A 31 1.664 -3.140 2.021 1.00 0.00 C ATOM 397 C ALA A 31 2.012 -4.574 2.401 1.00 0.00 C ATOM 398 O ALA A 31 1.940 -5.481 1.571 1.00 0.00 O ATOM 399 CB ALA A 31 0.403 -2.694 2.747 1.00 0.00 C ATOM 0 H ALA A 31 0.521 -3.069 0.268 1.00 0.00 H new ATOM 0 HA ALA A 31 2.494 -2.501 2.323 1.00 0.00 H new ATOM 0 HB1 ALA A 31 0.546 -2.800 3.822 1.00 0.00 H new ATOM 0 HB2 ALA A 31 0.196 -1.650 2.510 1.00 0.00 H new ATOM 0 HB3 ALA A 31 -0.437 -3.312 2.430 1.00 0.00 H new ATOM 405 N VAL A 32 2.389 -4.772 3.660 1.00 0.00 N ATOM 406 CA VAL A 32 2.751 -6.095 4.152 1.00 0.00 C ATOM 407 C VAL A 32 1.903 -6.481 5.365 1.00 0.00 C ATOM 408 O VAL A 32 2.151 -6.027 6.481 1.00 0.00 O ATOM 409 CB VAL A 32 4.248 -6.164 4.519 1.00 0.00 C ATOM 410 CG1 VAL A 32 4.646 -4.976 5.382 1.00 0.00 C ATOM 411 CG2 VAL A 32 4.579 -7.477 5.216 1.00 0.00 C ATOM 0 H VAL A 32 2.452 -4.031 4.359 1.00 0.00 H new ATOM 0 HA VAL A 32 2.557 -6.804 3.347 1.00 0.00 H new ATOM 0 HB VAL A 32 4.825 -6.121 3.595 1.00 0.00 H new ATOM 0 HG11 VAL A 32 5.705 -5.045 5.629 1.00 0.00 H new ATOM 0 HG12 VAL A 32 4.460 -4.051 4.836 1.00 0.00 H new ATOM 0 HG13 VAL A 32 4.058 -4.980 6.300 1.00 0.00 H new ATOM 0 HG21 VAL A 32 5.640 -7.500 5.464 1.00 0.00 H new ATOM 0 HG22 VAL A 32 3.991 -7.562 6.130 1.00 0.00 H new ATOM 0 HG23 VAL A 32 4.343 -8.310 4.554 1.00 0.00 H new ATOM 421 N CYS A 33 0.901 -7.323 5.132 1.00 0.00 N ATOM 422 CA CYS A 33 0.014 -7.774 6.200 1.00 0.00 C ATOM 423 C CYS A 33 0.428 -9.153 6.705 1.00 0.00 C ATOM 424 O CYS A 33 0.980 -9.958 5.954 1.00 0.00 O ATOM 425 CB CYS A 33 -1.433 -7.813 5.710 1.00 0.00 C ATOM 426 SG CYS A 33 -1.640 -8.579 4.085 1.00 0.00 S ATOM 0 H CYS A 33 0.682 -7.707 4.213 1.00 0.00 H new ATOM 0 HA CYS A 33 0.092 -7.065 7.024 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -2.037 -8.357 6.436 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -1.820 -6.795 5.672 1.00 0.00 H new ATOM 0 HG CYS A 33 -0.749 -9.513 3.929 1.00 0.00 H new ATOM 432 N CYS A 34 0.158 -9.418 7.978 1.00 0.00 N ATOM 433 CA CYS A 34 0.500 -10.700 8.582 1.00 0.00 C ATOM 434 C CYS A 34 -0.729 -11.353 9.206 1.00 0.00 C ATOM 435 O CYS A 34 -1.506 -10.698 9.903 1.00 0.00 O ATOM 436 CB CYS A 34 1.586 -10.513 9.644 1.00 0.00 C ATOM 437 SG CYS A 34 2.949 -9.418 9.131 1.00 0.00 S ATOM 0 H CYS A 34 -0.297 -8.761 8.612 1.00 0.00 H new ATOM 0 HA CYS A 34 0.877 -11.354 7.796 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.130 -10.108 10.547 1.00 0.00 H new ATOM 0 HB3 CYS A 34 1.997 -11.489 9.904 1.00 0.00 H new ATOM 442 N SER A 35 -0.898 -12.650 8.950 1.00 0.00 N ATOM 443 CA SER A 35 -2.031 -13.406 9.482 1.00 0.00 C ATOM 444 C SER A 35 -3.356 -12.876 8.942 1.00 0.00 C ATOM 445 O SER A 35 -4.427 -13.297 9.381 1.00 0.00 O ATOM 446 CB SER A 35 -2.035 -13.355 11.013 1.00 0.00 C ATOM 447 OG SER A 35 -2.357 -14.620 11.565 1.00 0.00 O ATOM 0 H SER A 35 -0.261 -13.201 8.375 1.00 0.00 H new ATOM 0 HA SER A 35 -1.920 -14.441 9.157 1.00 0.00 H new ATOM 0 HB2 SER A 35 -1.056 -13.037 11.372 1.00 0.00 H new ATOM 0 HB3 SER A 35 -2.756 -12.612 11.353 1.00 0.00 H new ATOM 0 HG SER A 35 -1.550 -15.174 11.606 1.00 0.00 H new ATOM 453 N ASP A 36 -3.278 -11.952 7.987 1.00 0.00 N ATOM 454 CA ASP A 36 -4.470 -11.362 7.383 1.00 0.00 C ATOM 455 C ASP A 36 -5.392 -10.772 8.447 1.00 0.00 C ATOM 456 O ASP A 36 -6.591 -10.605 8.220 1.00 0.00 O ATOM 457 CB ASP A 36 -5.226 -12.411 6.562 1.00 0.00 C ATOM 458 CG ASP A 36 -4.856 -12.370 5.093 1.00 0.00 C ATOM 459 OD1 ASP A 36 -3.842 -12.995 4.718 1.00 0.00 O ATOM 460 OD2 ASP A 36 -5.582 -11.715 4.316 1.00 0.00 O ATOM 0 H ASP A 36 -2.398 -11.595 7.614 1.00 0.00 H new ATOM 0 HA ASP A 36 -4.147 -10.556 6.724 1.00 0.00 H new ATOM 0 HB2 ASP A 36 -5.013 -13.403 6.960 1.00 0.00 H new ATOM 0 HB3 ASP A 36 -6.299 -12.248 6.669 1.00 0.00 H new ATOM 465 N HIS A 37 -4.825 -10.457 9.606 1.00 0.00 N ATOM 466 CA HIS A 37 -5.594 -9.885 10.705 1.00 0.00 C ATOM 467 C HIS A 37 -5.344 -8.383 10.817 1.00 0.00 C ATOM 468 O HIS A 37 -4.815 -7.763 9.893 1.00 0.00 O ATOM 469 CB HIS A 37 -5.232 -10.577 12.021 1.00 0.00 C ATOM 470 CG HIS A 37 -6.410 -10.843 12.907 1.00 0.00 C ATOM 471 ND1 HIS A 37 -7.711 -10.582 12.532 1.00 0.00 N ATOM 472 CD2 HIS A 37 -6.476 -11.349 14.161 1.00 0.00 C ATOM 473 CE1 HIS A 37 -8.526 -10.916 13.518 1.00 0.00 C ATOM 474 NE2 HIS A 37 -7.802 -11.384 14.516 1.00 0.00 N ATOM 0 H HIS A 37 -3.834 -10.588 9.809 1.00 0.00 H new ATOM 0 HA HIS A 37 -6.653 -10.044 10.500 1.00 0.00 H new ATOM 0 HB2 HIS A 37 -4.735 -11.521 11.800 1.00 0.00 H new ATOM 0 HB3 HIS A 37 -4.515 -9.958 12.561 1.00 0.00 H new ATOM 0 HD2 HIS A 37 -5.641 -11.666 14.769 1.00 0.00 H new ATOM 0 HE1 HIS A 37 -9.602 -10.822 13.508 1.00 0.00 H new ATOM 0 HE2 HIS A 37 -8.168 -11.718 15.408 1.00 0.00 H new ATOM 483 N GLN A 38 -5.728 -7.804 11.950 1.00 0.00 N ATOM 484 CA GLN A 38 -5.545 -6.374 12.181 1.00 0.00 C ATOM 485 C GLN A 38 -4.140 -6.078 12.700 1.00 0.00 C ATOM 486 O GLN A 38 -3.899 -5.032 13.304 1.00 0.00 O ATOM 487 CB GLN A 38 -6.588 -5.861 13.176 1.00 0.00 C ATOM 488 CG GLN A 38 -6.639 -6.657 14.469 1.00 0.00 C ATOM 489 CD GLN A 38 -7.798 -6.252 15.359 1.00 0.00 C ATOM 490 OE1 GLN A 38 -7.601 -5.817 16.494 1.00 0.00 O ATOM 491 NE2 GLN A 38 -9.014 -6.395 14.847 1.00 0.00 N ATOM 0 H GLN A 38 -6.168 -8.303 12.723 1.00 0.00 H new ATOM 0 HA GLN A 38 -5.675 -5.859 11.229 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -6.373 -4.818 13.409 1.00 0.00 H new ATOM 0 HB3 GLN A 38 -7.571 -5.886 12.705 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -6.720 -7.718 14.235 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -5.704 -6.521 15.012 1.00 0.00 H new ATOM 0 HE21 GLN A 38 -9.130 -6.760 13.901 1.00 0.00 H new ATOM 0 HE22 GLN A 38 -9.833 -6.140 15.399 1.00 0.00 H new ATOM 500 N HIS A 39 -3.216 -7.004 12.458 1.00 0.00 N ATOM 501 CA HIS A 39 -1.836 -6.842 12.899 1.00 0.00 C ATOM 502 C HIS A 39 -0.879 -6.901 11.712 1.00 0.00 C ATOM 503 O HIS A 39 -0.339 -7.960 11.388 1.00 0.00 O ATOM 504 CB HIS A 39 -1.474 -7.925 13.919 1.00 0.00 C ATOM 505 CG HIS A 39 -0.144 -7.714 14.574 1.00 0.00 C ATOM 506 ND1 HIS A 39 0.867 -8.651 14.546 1.00 0.00 N ATOM 507 CD2 HIS A 39 0.340 -6.663 15.279 1.00 0.00 C ATOM 508 CE1 HIS A 39 1.915 -8.187 15.204 1.00 0.00 C ATOM 509 NE2 HIS A 39 1.620 -6.983 15.658 1.00 0.00 N ATOM 0 H HIS A 39 -3.399 -7.874 11.959 1.00 0.00 H new ATOM 0 HA HIS A 39 -1.741 -5.864 13.372 1.00 0.00 H new ATOM 0 HB2 HIS A 39 -2.246 -7.961 14.688 1.00 0.00 H new ATOM 0 HB3 HIS A 39 -1.474 -8.895 13.422 1.00 0.00 H new ATOM 0 HD2 HIS A 39 -0.184 -5.745 15.501 1.00 0.00 H new ATOM 0 HE1 HIS A 39 2.852 -8.704 15.346 1.00 0.00 H new ATOM 0 HE2 HIS A 39 2.243 -6.387 16.203 1.00 0.00 H new ATOM 518 N CYS A 40 -0.673 -5.756 11.066 1.00 0.00 N ATOM 519 CA CYS A 40 0.216 -5.678 9.913 1.00 0.00 C ATOM 520 C CYS A 40 1.564 -5.079 10.302 1.00 0.00 C ATOM 521 O CYS A 40 1.743 -4.601 11.423 1.00 0.00 O ATOM 522 CB CYS A 40 -0.426 -4.842 8.804 1.00 0.00 C ATOM 523 SG CYS A 40 -0.274 -3.055 9.043 1.00 0.00 S ATOM 0 H CYS A 40 -1.110 -4.871 11.322 1.00 0.00 H new ATOM 0 HA CYS A 40 0.383 -6.691 9.546 1.00 0.00 H new ATOM 0 HB2 CYS A 40 0.030 -5.110 7.851 1.00 0.00 H new ATOM 0 HB3 CYS A 40 -1.483 -5.100 8.735 1.00 0.00 H new ATOM 0 HG CYS A 40 -0.845 -2.435 8.054 1.00 0.00 H new ATOM 529 N CYS A 41 2.510 -5.110 9.368 1.00 0.00 N ATOM 530 CA CYS A 41 3.845 -4.572 9.609 1.00 0.00 C ATOM 531 C CYS A 41 4.085 -3.316 8.771 1.00 0.00 C ATOM 532 O CYS A 41 3.519 -3.166 7.690 1.00 0.00 O ATOM 533 CB CYS A 41 4.906 -5.625 9.289 1.00 0.00 C ATOM 534 SG CYS A 41 5.000 -6.977 10.508 1.00 0.00 S ATOM 0 H CYS A 41 2.377 -5.503 8.436 1.00 0.00 H new ATOM 0 HA CYS A 41 3.918 -4.303 10.663 1.00 0.00 H new ATOM 0 HB2 CYS A 41 4.698 -6.049 8.307 1.00 0.00 H new ATOM 0 HB3 CYS A 41 5.879 -5.138 9.226 1.00 0.00 H new ATOM 539 N PRO A 42 4.933 -2.393 9.265 1.00 0.00 N ATOM 540 CA PRO A 42 5.244 -1.145 8.556 1.00 0.00 C ATOM 541 C PRO A 42 5.850 -1.396 7.178 1.00 0.00 C ATOM 542 O PRO A 42 6.252 -2.515 6.861 1.00 0.00 O ATOM 543 CB PRO A 42 6.264 -0.452 9.467 1.00 0.00 C ATOM 544 CG PRO A 42 6.068 -1.071 10.807 1.00 0.00 C ATOM 545 CD PRO A 42 5.650 -2.488 10.548 1.00 0.00 C ATOM 0 HA PRO A 42 4.348 -0.553 8.373 1.00 0.00 H new ATOM 0 HB2 PRO A 42 7.282 -0.604 9.107 1.00 0.00 H new ATOM 0 HB3 PRO A 42 6.095 0.624 9.501 1.00 0.00 H new ATOM 0 HG2 PRO A 42 6.987 -1.036 11.392 1.00 0.00 H new ATOM 0 HG3 PRO A 42 5.307 -0.537 11.376 1.00 0.00 H new ATOM 0 HD2 PRO A 42 6.509 -3.156 10.482 1.00 0.00 H new ATOM 0 HD3 PRO A 42 5.008 -2.871 11.342 1.00 0.00 H new ATOM 553 N GLN A 43 5.911 -0.345 6.366 1.00 0.00 N ATOM 554 CA GLN A 43 6.470 -0.447 5.022 1.00 0.00 C ATOM 555 C GLN A 43 7.988 -0.569 5.073 1.00 0.00 C ATOM 556 O GLN A 43 8.673 0.303 5.609 1.00 0.00 O ATOM 557 CB GLN A 43 6.072 0.773 4.188 1.00 0.00 C ATOM 558 CG GLN A 43 5.075 0.457 3.084 1.00 0.00 C ATOM 559 CD GLN A 43 5.727 0.353 1.719 1.00 0.00 C ATOM 560 OE1 GLN A 43 6.949 0.246 1.607 1.00 0.00 O ATOM 561 NE2 GLN A 43 4.913 0.385 0.670 1.00 0.00 N ATOM 0 H GLN A 43 5.580 0.587 6.615 1.00 0.00 H new ATOM 0 HA GLN A 43 6.067 -1.345 4.554 1.00 0.00 H new ATOM 0 HB2 GLN A 43 5.645 1.529 4.847 1.00 0.00 H new ATOM 0 HB3 GLN A 43 6.968 1.207 3.744 1.00 0.00 H new ATOM 0 HG2 GLN A 43 4.570 -0.481 3.314 1.00 0.00 H new ATOM 0 HG3 GLN A 43 4.310 1.233 3.058 1.00 0.00 H new ATOM 0 HE21 GLN A 43 3.906 0.475 0.808 1.00 0.00 H new ATOM 0 HE22 GLN A 43 5.294 0.320 -0.274 1.00 0.00 H new ATOM 570 N GLY A 44 8.508 -1.656 4.514 1.00 0.00 N ATOM 571 CA GLY A 44 9.943 -1.875 4.507 1.00 0.00 C ATOM 572 C GLY A 44 10.331 -3.182 5.169 1.00 0.00 C ATOM 573 O GLY A 44 11.459 -3.652 5.015 1.00 0.00 O ATOM 0 H GLY A 44 7.961 -2.390 4.065 1.00 0.00 H new ATOM 0 HA2 GLY A 44 10.303 -1.871 3.478 1.00 0.00 H new ATOM 0 HA3 GLY A 44 10.436 -1.050 5.021 1.00 0.00 H new ATOM 577 N TYR A 45 9.396 -3.769 5.909 1.00 0.00 N ATOM 578 CA TYR A 45 9.646 -5.029 6.599 1.00 0.00 C ATOM 579 C TYR A 45 8.651 -6.100 6.162 1.00 0.00 C ATOM 580 O TYR A 45 7.770 -5.850 5.340 1.00 0.00 O ATOM 581 CB TYR A 45 9.562 -4.836 8.114 1.00 0.00 C ATOM 582 CG TYR A 45 10.520 -3.795 8.650 1.00 0.00 C ATOM 583 CD1 TYR A 45 11.888 -4.031 8.677 1.00 0.00 C ATOM 584 CD2 TYR A 45 10.053 -2.578 9.128 1.00 0.00 C ATOM 585 CE1 TYR A 45 12.766 -3.082 9.165 1.00 0.00 C ATOM 586 CE2 TYR A 45 10.924 -1.623 9.617 1.00 0.00 C ATOM 587 CZ TYR A 45 12.279 -1.880 9.634 1.00 0.00 C ATOM 588 OH TYR A 45 13.148 -0.931 10.121 1.00 0.00 O ATOM 0 H TYR A 45 8.458 -3.392 6.046 1.00 0.00 H new ATOM 0 HA TYR A 45 10.651 -5.359 6.335 1.00 0.00 H new ATOM 0 HB2 TYR A 45 8.544 -4.550 8.379 1.00 0.00 H new ATOM 0 HB3 TYR A 45 9.763 -5.789 8.604 1.00 0.00 H new ATOM 0 HD1 TYR A 45 12.272 -4.972 8.311 1.00 0.00 H new ATOM 0 HD2 TYR A 45 8.992 -2.374 9.118 1.00 0.00 H new ATOM 0 HE1 TYR A 45 13.828 -3.280 9.179 1.00 0.00 H new ATOM 0 HE2 TYR A 45 10.546 -0.680 9.984 1.00 0.00 H new ATOM 0 HH TYR A 45 12.643 -0.143 10.410 1.00 0.00 H new ATOM 598 N THR A 46 8.801 -7.292 6.728 1.00 0.00 N ATOM 599 CA THR A 46 7.924 -8.413 6.418 1.00 0.00 C ATOM 600 C THR A 46 7.721 -9.285 7.651 1.00 0.00 C ATOM 601 O THR A 46 8.414 -9.120 8.655 1.00 0.00 O ATOM 602 CB THR A 46 8.488 -9.275 5.272 1.00 0.00 C ATOM 603 OG1 THR A 46 7.518 -10.248 4.866 1.00 0.00 O ATOM 604 CG2 THR A 46 9.769 -9.979 5.698 1.00 0.00 C ATOM 0 H THR A 46 9.529 -7.507 7.410 1.00 0.00 H new ATOM 0 HA THR A 46 6.968 -7.998 6.099 1.00 0.00 H new ATOM 0 HB THR A 46 8.716 -8.616 4.434 1.00 0.00 H new ATOM 0 HG1 THR A 46 7.884 -10.790 4.136 1.00 0.00 H new ATOM 0 HG21 THR A 46 10.146 -10.581 4.871 1.00 0.00 H new ATOM 0 HG22 THR A 46 10.517 -9.237 5.977 1.00 0.00 H new ATOM 0 HG23 THR A 46 9.563 -10.625 6.552 1.00 0.00 H new ATOM 612 N CYS A 47 6.771 -10.209 7.574 1.00 0.00 N ATOM 613 CA CYS A 47 6.487 -11.096 8.696 1.00 0.00 C ATOM 614 C CYS A 47 7.427 -12.295 8.697 1.00 0.00 C ATOM 615 O CYS A 47 7.418 -13.108 7.771 1.00 0.00 O ATOM 616 CB CYS A 47 5.035 -11.572 8.646 1.00 0.00 C ATOM 617 SG CYS A 47 3.921 -10.483 7.700 1.00 0.00 S ATOM 0 H CYS A 47 6.187 -10.363 6.752 1.00 0.00 H new ATOM 0 HA CYS A 47 6.645 -10.533 9.616 1.00 0.00 H new ATOM 0 HB2 CYS A 47 5.007 -12.570 8.208 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.659 -11.660 9.665 1.00 0.00 H new ATOM 622 N VAL A 48 8.237 -12.398 9.745 1.00 0.00 N ATOM 623 CA VAL A 48 9.185 -13.496 9.879 1.00 0.00 C ATOM 624 C VAL A 48 8.642 -14.568 10.817 1.00 0.00 C ATOM 625 O VAL A 48 8.463 -14.328 12.011 1.00 0.00 O ATOM 626 CB VAL A 48 10.547 -13.006 10.408 1.00 0.00 C ATOM 627 CG1 VAL A 48 11.368 -12.392 9.285 1.00 0.00 C ATOM 628 CG2 VAL A 48 10.358 -12.011 11.544 1.00 0.00 C ATOM 0 H VAL A 48 8.255 -11.731 10.517 1.00 0.00 H new ATOM 0 HA VAL A 48 9.326 -13.919 8.884 1.00 0.00 H new ATOM 0 HB VAL A 48 11.091 -13.866 10.798 1.00 0.00 H new ATOM 0 HG11 VAL A 48 12.326 -12.052 9.679 1.00 0.00 H new ATOM 0 HG12 VAL A 48 11.539 -13.138 8.509 1.00 0.00 H new ATOM 0 HG13 VAL A 48 10.829 -11.545 8.861 1.00 0.00 H new ATOM 0 HG21 VAL A 48 11.332 -11.678 11.902 1.00 0.00 H new ATOM 0 HG22 VAL A 48 9.791 -11.152 11.185 1.00 0.00 H new ATOM 0 HG23 VAL A 48 9.815 -12.489 12.360 1.00 0.00 H new ATOM 638 N ALA A 49 8.377 -15.751 10.266 1.00 0.00 N ATOM 639 CA ALA A 49 7.846 -16.860 11.052 1.00 0.00 C ATOM 640 C ALA A 49 6.527 -16.476 11.716 1.00 0.00 C ATOM 641 O ALA A 49 6.110 -17.097 12.694 1.00 0.00 O ATOM 642 CB ALA A 49 8.859 -17.303 12.098 1.00 0.00 C ATOM 0 H ALA A 49 8.522 -15.965 9.279 1.00 0.00 H new ATOM 0 HA ALA A 49 7.655 -17.694 10.376 1.00 0.00 H new ATOM 0 HB1 ALA A 49 8.447 -18.131 12.676 1.00 0.00 H new ATOM 0 HB2 ALA A 49 9.775 -17.626 11.603 1.00 0.00 H new ATOM 0 HB3 ALA A 49 9.081 -16.470 12.765 1.00 0.00 H new ATOM 648 N GLU A 50 5.879 -15.447 11.174 1.00 0.00 N ATOM 649 CA GLU A 50 4.606 -14.969 11.706 1.00 0.00 C ATOM 650 C GLU A 50 4.742 -14.577 13.176 1.00 0.00 C ATOM 651 O GLU A 50 4.432 -15.364 14.069 1.00 0.00 O ATOM 652 CB GLU A 50 3.525 -16.039 11.544 1.00 0.00 C ATOM 653 CG GLU A 50 2.139 -15.469 11.287 1.00 0.00 C ATOM 654 CD GLU A 50 1.087 -16.547 11.118 1.00 0.00 C ATOM 655 OE1 GLU A 50 1.357 -17.533 10.400 1.00 0.00 O ATOM 656 OE2 GLU A 50 -0.008 -16.405 11.702 1.00 0.00 O ATOM 0 H GLU A 50 6.217 -14.927 10.364 1.00 0.00 H new ATOM 0 HA GLU A 50 4.314 -14.084 11.141 1.00 0.00 H new ATOM 0 HB2 GLU A 50 3.797 -16.697 10.718 1.00 0.00 H new ATOM 0 HB3 GLU A 50 3.495 -16.653 12.444 1.00 0.00 H new ATOM 0 HG2 GLU A 50 1.858 -14.819 12.116 1.00 0.00 H new ATOM 0 HG3 GLU A 50 2.166 -14.849 10.391 1.00 0.00 H new ATOM 663 N GLY A 51 5.207 -13.354 13.417 1.00 0.00 N ATOM 664 CA GLY A 51 5.374 -12.881 14.779 1.00 0.00 C ATOM 665 C GLY A 51 5.895 -11.457 14.845 1.00 0.00 C ATOM 666 O GLY A 51 5.322 -10.613 15.532 1.00 0.00 O ATOM 0 H GLY A 51 5.470 -12.684 12.695 1.00 0.00 H new ATOM 0 HA2 GLY A 51 4.418 -12.938 15.299 1.00 0.00 H new ATOM 0 HA3 GLY A 51 6.063 -13.540 15.306 1.00 0.00 H new ATOM 670 N GLN A 52 6.986 -11.193 14.133 1.00 0.00 N ATOM 671 CA GLN A 52 7.588 -9.863 14.119 1.00 0.00 C ATOM 672 C GLN A 52 7.793 -9.371 12.689 1.00 0.00 C ATOM 673 O GLN A 52 7.413 -10.044 11.731 1.00 0.00 O ATOM 674 CB GLN A 52 8.925 -9.880 14.862 1.00 0.00 C ATOM 675 CG GLN A 52 9.145 -8.665 15.748 1.00 0.00 C ATOM 676 CD GLN A 52 8.930 -8.971 17.217 1.00 0.00 C ATOM 677 OE1 GLN A 52 8.096 -8.351 17.877 1.00 0.00 O ATOM 678 NE2 GLN A 52 9.687 -9.930 17.738 1.00 0.00 N ATOM 0 H GLN A 52 7.472 -11.882 13.558 1.00 0.00 H new ATOM 0 HA GLN A 52 6.907 -9.178 14.624 1.00 0.00 H new ATOM 0 HB2 GLN A 52 8.979 -10.780 15.474 1.00 0.00 H new ATOM 0 HB3 GLN A 52 9.735 -9.940 14.135 1.00 0.00 H new ATOM 0 HG2 GLN A 52 10.159 -8.292 15.603 1.00 0.00 H new ATOM 0 HG3 GLN A 52 8.466 -7.869 15.443 1.00 0.00 H new ATOM 0 HE21 GLN A 52 10.366 -10.418 17.154 1.00 0.00 H new ATOM 0 HE22 GLN A 52 9.589 -10.178 18.722 1.00 0.00 H new ATOM 687 N CYS A 53 8.399 -8.194 12.554 1.00 0.00 N ATOM 688 CA CYS A 53 8.657 -7.614 11.242 1.00 0.00 C ATOM 689 C CYS A 53 10.149 -7.382 11.035 1.00 0.00 C ATOM 690 O CYS A 53 10.765 -6.575 11.733 1.00 0.00 O ATOM 691 CB CYS A 53 7.898 -6.296 11.086 1.00 0.00 C ATOM 692 SG CYS A 53 6.278 -6.268 11.917 1.00 0.00 S ATOM 0 H CYS A 53 8.720 -7.625 13.337 1.00 0.00 H new ATOM 0 HA CYS A 53 8.308 -8.318 10.486 1.00 0.00 H new ATOM 0 HB2 CYS A 53 8.512 -5.487 11.482 1.00 0.00 H new ATOM 0 HB3 CYS A 53 7.753 -6.096 10.024 1.00 0.00 H new ATOM 697 N GLN A 54 10.726 -8.092 10.071 1.00 0.00 N ATOM 698 CA GLN A 54 12.149 -7.963 9.771 1.00 0.00 C ATOM 699 C GLN A 54 12.358 -7.547 8.319 1.00 0.00 C ATOM 700 O GLN A 54 11.397 -7.372 7.573 1.00 0.00 O ATOM 701 CB GLN A 54 12.873 -9.282 10.044 1.00 0.00 C ATOM 702 CG GLN A 54 13.373 -9.417 11.473 1.00 0.00 C ATOM 703 CD GLN A 54 14.837 -9.050 11.614 1.00 0.00 C ATOM 704 OE1 GLN A 54 15.665 -9.421 10.782 1.00 0.00 O ATOM 705 NE2 GLN A 54 15.164 -8.320 12.673 1.00 0.00 N ATOM 0 H GLN A 54 10.231 -8.763 9.484 1.00 0.00 H new ATOM 0 HA GLN A 54 12.564 -7.190 10.418 1.00 0.00 H new ATOM 0 HB2 GLN A 54 12.198 -10.109 9.824 1.00 0.00 H new ATOM 0 HB3 GLN A 54 13.719 -9.371 9.362 1.00 0.00 H new ATOM 0 HG2 GLN A 54 12.777 -8.778 12.125 1.00 0.00 H new ATOM 0 HG3 GLN A 54 13.225 -10.443 11.811 1.00 0.00 H new ATOM 0 HE21 GLN A 54 14.445 -8.035 13.337 1.00 0.00 H new ATOM 0 HE22 GLN A 54 16.135 -8.044 12.822 1.00 0.00 H new ATOM 714 N LYS A 55 13.617 -7.393 7.922 1.00 0.00 N ATOM 715 CA LYS A 55 13.936 -7.001 6.554 1.00 0.00 C ATOM 716 C LYS A 55 13.292 -7.961 5.558 1.00 0.00 C ATOM 717 O LYS A 55 13.182 -9.158 5.821 1.00 0.00 O ATOM 718 CB LYS A 55 15.453 -6.965 6.345 1.00 0.00 C ATOM 719 CG LYS A 55 16.184 -5.994 7.266 1.00 0.00 C ATOM 720 CD LYS A 55 15.536 -4.614 7.270 1.00 0.00 C ATOM 721 CE LYS A 55 15.662 -3.930 5.916 1.00 0.00 C ATOM 722 NZ LYS A 55 17.057 -3.485 5.645 1.00 0.00 N ATOM 0 H LYS A 55 14.429 -7.533 8.524 1.00 0.00 H new ATOM 0 HA LYS A 55 13.536 -6.001 6.384 1.00 0.00 H new ATOM 0 HB2 LYS A 55 15.854 -7.967 6.498 1.00 0.00 H new ATOM 0 HB3 LYS A 55 15.660 -6.694 5.310 1.00 0.00 H new ATOM 0 HG2 LYS A 55 16.193 -6.393 8.280 1.00 0.00 H new ATOM 0 HG3 LYS A 55 17.223 -5.906 6.949 1.00 0.00 H new ATOM 0 HD2 LYS A 55 14.483 -4.707 7.534 1.00 0.00 H new ATOM 0 HD3 LYS A 55 16.003 -3.995 8.036 1.00 0.00 H new ATOM 0 HE2 LYS A 55 15.341 -4.616 5.132 1.00 0.00 H new ATOM 0 HE3 LYS A 55 14.993 -3.070 5.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 17.078 -2.922 4.771 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 17.397 -2.906 6.439 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 17.672 -4.317 5.535 1.00 0.00 H new TER 736 LYS A 55