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+ -164:sc= -0.195 (180deg=-0.776) USER MOD Single : A 5 ASN : amide:sc=-0.00649 K(o=-0.0065,f=-3.5!) USER MOD Single : A 7 SER OG : rot 180: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 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -112:sc= 0.154 USER MOD Single : A 16 CYS SG : rot 180:sc= -0.0194 USER MOD Single : A 17 GLN : amide:sc= 0 K(o=0,f=1.2) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.0529 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 26 CYS SG : rot 180:sc= -1.58 USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.167 X(o=-0.17,f=-0.048) USER MOD Single : A 38 GLN : amide:sc= 0 X(o=0,f=-0.46) USER MOD Single : A 39 HIS : no HD1:sc=-0.00145 X(o=-0.0014,f=-0.0014) USER MOD Single : A 40 CYS SG : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.0105 K(o=-0.011,f=-2.8!) USER MOD Single : A 45 TYR OH : rot 180:sc= 0 USER MOD Single : A 46 THR OG1 : rot 180:sc= -0.143 USER MOD Single : A 52 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 54 GLN : amide:sc= -1.22 K(o=-1.2,f=-7.4!) USER MOD Single : A 55 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00214) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -11.964 -7.152 6.115 1.00 0.00 N ATOM 2 CA VAL A 1 -11.089 -5.961 5.965 1.00 0.00 C ATOM 3 C VAL A 1 -11.114 -5.099 7.225 1.00 0.00 C ATOM 4 O VAL A 1 -12.185 -4.753 7.726 1.00 0.00 O ATOM 5 CB VAL A 1 -11.517 -5.096 4.763 1.00 0.00 C ATOM 6 CG1 VAL A 1 -10.351 -4.251 4.273 1.00 0.00 C ATOM 7 CG2 VAL A 1 -12.062 -5.966 3.640 1.00 0.00 C ATOM 0 H1 VAL A 1 -11.730 -7.850 5.380 1.00 0.00 H new ATOM 0 H2 VAL A 1 -11.817 -7.575 7.054 1.00 0.00 H new ATOM 0 H3 VAL A 1 -12.959 -6.866 6.017 1.00 0.00 H new ATOM 0 HA VAL A 1 -10.078 -6.332 5.797 1.00 0.00 H new ATOM 0 HB VAL A 1 -12.313 -4.426 5.088 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -10.671 -3.647 3.424 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -10.012 -3.597 5.077 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -9.533 -4.903 3.966 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -12.358 -5.335 2.802 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -11.291 -6.664 3.314 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -12.928 -6.523 3.999 1.00 0.00 H new ATOM 17 N PRO A 2 -9.932 -4.740 7.761 1.00 0.00 N ATOM 18 CA PRO A 2 -9.830 -3.915 8.971 1.00 0.00 C ATOM 19 C PRO A 2 -10.445 -2.531 8.785 1.00 0.00 C ATOM 20 O PRO A 2 -10.655 -1.800 9.753 1.00 0.00 O ATOM 21 CB PRO A 2 -8.318 -3.794 9.207 1.00 0.00 C ATOM 22 CG PRO A 2 -7.711 -4.907 8.423 1.00 0.00 C ATOM 23 CD PRO A 2 -8.607 -5.108 7.237 1.00 0.00 C ATOM 0 HA PRO A 2 -10.370 -4.362 9.806 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -7.943 -2.827 8.873 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -8.076 -3.881 10.266 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -6.697 -4.657 8.109 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -7.644 -5.816 9.021 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -8.315 -4.477 6.398 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -8.584 -6.139 6.883 1.00 0.00 H new ATOM 31 N CYS A 3 -10.729 -2.177 7.534 1.00 0.00 N ATOM 32 CA CYS A 3 -11.318 -0.879 7.222 1.00 0.00 C ATOM 33 C CYS A 3 -12.834 -0.911 7.389 1.00 0.00 C ATOM 34 O CYS A 3 -13.580 -0.738 6.423 1.00 0.00 O ATOM 35 CB CYS A 3 -10.956 -0.465 5.795 1.00 0.00 C ATOM 36 SG CYS A 3 -9.213 -0.763 5.354 1.00 0.00 S ATOM 0 H CYS A 3 -10.561 -2.770 6.722 1.00 0.00 H new ATOM 0 HA CYS A 3 -10.913 -0.146 7.920 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -11.594 -1.008 5.098 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -11.176 0.595 5.669 1.00 0.00 H new ATOM 41 N ASP A 4 -13.283 -1.133 8.622 1.00 0.00 N ATOM 42 CA ASP A 4 -14.711 -1.188 8.926 1.00 0.00 C ATOM 43 C ASP A 4 -15.415 -2.222 8.053 1.00 0.00 C ATOM 44 O ASP A 4 -14.774 -3.088 7.459 1.00 0.00 O ATOM 45 CB ASP A 4 -15.352 0.188 8.724 1.00 0.00 C ATOM 46 CG ASP A 4 -14.636 1.281 9.492 1.00 0.00 C ATOM 47 OD1 ASP A 4 -14.806 1.347 10.727 1.00 0.00 O ATOM 48 OD2 ASP A 4 -13.907 2.071 8.857 1.00 0.00 O ATOM 0 H ASP A 4 -12.677 -1.278 9.429 1.00 0.00 H new ATOM 0 HA ASP A 4 -14.822 -1.483 9.969 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -15.350 0.434 7.662 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -16.394 0.149 9.040 1.00 0.00 H new ATOM 53 N ASN A 5 -16.739 -2.123 7.980 1.00 0.00 N ATOM 54 CA ASN A 5 -17.528 -3.045 7.176 1.00 0.00 C ATOM 55 C ASN A 5 -18.046 -2.352 5.914 1.00 0.00 C ATOM 56 O ASN A 5 -17.280 -2.120 4.982 1.00 0.00 O ATOM 57 CB ASN A 5 -18.684 -3.615 8.003 1.00 0.00 C ATOM 58 CG ASN A 5 -19.233 -2.612 8.999 1.00 0.00 C ATOM 59 OD1 ASN A 5 -20.130 -1.831 8.683 1.00 0.00 O ATOM 60 ND2 ASN A 5 -18.691 -2.628 10.211 1.00 0.00 N ATOM 0 H ASN A 5 -17.286 -1.414 8.468 1.00 0.00 H new ATOM 0 HA ASN A 5 -16.889 -3.872 6.866 1.00 0.00 H new ATOM 0 HB2 ASN A 5 -19.483 -3.933 7.334 1.00 0.00 H new ATOM 0 HB3 ASN A 5 -18.343 -4.502 8.536 1.00 0.00 H new ATOM 0 HD21 ASN A 5 -19.016 -1.975 10.924 1.00 0.00 H new ATOM 0 HD22 ASN A 5 -17.949 -3.293 10.429 1.00 0.00 H new ATOM 67 N VAL A 6 -19.340 -2.020 5.894 1.00 0.00 N ATOM 68 CA VAL A 6 -19.955 -1.351 4.747 1.00 0.00 C ATOM 69 C VAL A 6 -19.844 -2.203 3.484 1.00 0.00 C ATOM 70 O VAL A 6 -20.811 -2.840 3.067 1.00 0.00 O ATOM 71 CB VAL A 6 -19.324 0.037 4.498 1.00 0.00 C ATOM 72 CG1 VAL A 6 -19.903 0.678 3.244 1.00 0.00 C ATOM 73 CG2 VAL A 6 -19.531 0.938 5.706 1.00 0.00 C ATOM 0 H VAL A 6 -19.983 -2.205 6.664 1.00 0.00 H new ATOM 0 HA VAL A 6 -21.010 -1.215 4.986 1.00 0.00 H new ATOM 0 HB VAL A 6 -18.253 -0.096 4.345 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -19.444 1.654 3.089 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -19.700 0.041 2.383 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -20.980 0.798 3.361 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -19.081 1.912 5.515 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -20.598 1.061 5.889 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -19.062 0.487 6.581 1.00 0.00 H new ATOM 83 N SER A 7 -18.659 -2.215 2.884 1.00 0.00 N ATOM 84 CA SER A 7 -18.411 -2.991 1.675 1.00 0.00 C ATOM 85 C SER A 7 -17.231 -3.937 1.879 1.00 0.00 C ATOM 86 O SER A 7 -16.155 -3.518 2.305 1.00 0.00 O ATOM 87 CB SER A 7 -18.137 -2.062 0.492 1.00 0.00 C ATOM 88 OG SER A 7 -18.251 -2.755 -0.739 1.00 0.00 O ATOM 0 H SER A 7 -17.850 -1.692 3.218 1.00 0.00 H new ATOM 0 HA SER A 7 -19.301 -3.583 1.460 1.00 0.00 H new ATOM 0 HB2 SER A 7 -18.839 -1.229 0.510 1.00 0.00 H new ATOM 0 HB3 SER A 7 -17.137 -1.638 0.583 1.00 0.00 H new ATOM 0 HG SER A 7 -18.073 -2.138 -1.479 1.00 0.00 H new ATOM 94 N SER A 8 -17.441 -5.216 1.581 1.00 0.00 N ATOM 95 CA SER A 8 -16.395 -6.221 1.742 1.00 0.00 C ATOM 96 C SER A 8 -15.525 -6.317 0.491 1.00 0.00 C ATOM 97 O SER A 8 -16.003 -6.138 -0.628 1.00 0.00 O ATOM 98 CB SER A 8 -17.017 -7.584 2.056 1.00 0.00 C ATOM 99 OG SER A 8 -16.459 -8.601 1.242 1.00 0.00 O ATOM 0 H SER A 8 -18.325 -5.581 1.227 1.00 0.00 H new ATOM 0 HA SER A 8 -15.760 -5.917 2.574 1.00 0.00 H new ATOM 0 HB2 SER A 8 -16.857 -7.827 3.107 1.00 0.00 H new ATOM 0 HB3 SER A 8 -18.095 -7.540 1.900 1.00 0.00 H new ATOM 0 HG SER A 8 -16.873 -9.461 1.464 1.00 0.00 H new ATOM 105 N CYS A 9 -14.242 -6.605 0.697 1.00 0.00 N ATOM 106 CA CYS A 9 -13.293 -6.733 -0.405 1.00 0.00 C ATOM 107 C CYS A 9 -12.297 -7.859 -0.124 1.00 0.00 C ATOM 108 O CYS A 9 -12.106 -8.249 1.028 1.00 0.00 O ATOM 109 CB CYS A 9 -12.546 -5.412 -0.621 1.00 0.00 C ATOM 110 SG CYS A 9 -13.635 -3.975 -0.891 1.00 0.00 S ATOM 0 H CYS A 9 -13.835 -6.754 1.620 1.00 0.00 H new ATOM 0 HA CYS A 9 -13.848 -6.975 -1.311 1.00 0.00 H new ATOM 0 HB2 CYS A 9 -11.915 -5.218 0.246 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -11.883 -5.518 -1.480 1.00 0.00 H new ATOM 115 N PRO A 10 -11.649 -8.405 -1.171 1.00 0.00 N ATOM 116 CA PRO A 10 -10.681 -9.493 -1.018 1.00 0.00 C ATOM 117 C PRO A 10 -9.287 -8.987 -0.663 1.00 0.00 C ATOM 118 O PRO A 10 -9.069 -7.781 -0.535 1.00 0.00 O ATOM 119 CB PRO A 10 -10.682 -10.130 -2.404 1.00 0.00 C ATOM 120 CG PRO A 10 -10.927 -8.990 -3.332 1.00 0.00 C ATOM 121 CD PRO A 10 -11.815 -8.020 -2.589 1.00 0.00 C ATOM 0 HA PRO A 10 -10.943 -10.175 -0.209 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -9.732 -10.620 -2.618 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -11.459 -10.889 -2.492 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.989 -8.515 -3.621 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -11.407 -9.332 -4.249 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -11.512 -6.987 -2.761 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -12.854 -8.104 -2.907 1.00 0.00 H new ATOM 129 N SER A 11 -8.345 -9.914 -0.505 1.00 0.00 N ATOM 130 CA SER A 11 -6.970 -9.560 -0.161 1.00 0.00 C ATOM 131 C SER A 11 -6.380 -8.608 -1.194 1.00 0.00 C ATOM 132 O SER A 11 -6.935 -8.429 -2.279 1.00 0.00 O ATOM 133 CB SER A 11 -6.103 -10.816 -0.058 1.00 0.00 C ATOM 134 OG SER A 11 -6.317 -11.484 1.173 1.00 0.00 O ATOM 0 H SER A 11 -8.509 -10.915 -0.610 1.00 0.00 H new ATOM 0 HA SER A 11 -6.985 -9.058 0.807 1.00 0.00 H new ATOM 0 HB2 SER A 11 -6.332 -11.488 -0.885 1.00 0.00 H new ATOM 0 HB3 SER A 11 -5.051 -10.544 -0.150 1.00 0.00 H new ATOM 0 HG SER A 11 -5.753 -12.284 1.213 1.00 0.00 H new ATOM 140 N SER A 12 -5.250 -7.999 -0.847 1.00 0.00 N ATOM 141 CA SER A 12 -4.580 -7.060 -1.738 1.00 0.00 C ATOM 142 C SER A 12 -5.507 -5.903 -2.100 1.00 0.00 C ATOM 143 O SER A 12 -5.728 -5.615 -3.277 1.00 0.00 O ATOM 144 CB SER A 12 -4.104 -7.774 -3.006 1.00 0.00 C ATOM 145 OG SER A 12 -3.117 -8.745 -2.706 1.00 0.00 O ATOM 0 H SER A 12 -4.779 -8.140 0.047 1.00 0.00 H new ATOM 0 HA SER A 12 -3.712 -6.656 -1.217 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.951 -8.252 -3.497 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.699 -7.044 -3.707 1.00 0.00 H new ATOM 0 HG SER A 12 -2.831 -9.187 -3.533 1.00 0.00 H new ATOM 151 N ASP A 13 -6.045 -5.244 -1.079 1.00 0.00 N ATOM 152 CA ASP A 13 -6.947 -4.117 -1.283 1.00 0.00 C ATOM 153 C ASP A 13 -7.114 -3.314 0.004 1.00 0.00 C ATOM 154 O ASP A 13 -7.548 -3.845 1.027 1.00 0.00 O ATOM 155 CB ASP A 13 -8.308 -4.611 -1.775 1.00 0.00 C ATOM 156 CG ASP A 13 -8.502 -4.385 -3.261 1.00 0.00 C ATOM 157 OD1 ASP A 13 -8.049 -3.336 -3.767 1.00 0.00 O ATOM 158 OD2 ASP A 13 -9.105 -5.257 -3.921 1.00 0.00 O ATOM 0 H ASP A 13 -5.871 -5.472 -0.100 1.00 0.00 H new ATOM 0 HA ASP A 13 -6.511 -3.465 -2.040 1.00 0.00 H new ATOM 0 HB2 ASP A 13 -8.406 -5.674 -1.556 1.00 0.00 H new ATOM 0 HB3 ASP A 13 -9.098 -4.098 -1.226 1.00 0.00 H new ATOM 163 N THR A 14 -6.766 -2.033 -0.055 1.00 0.00 N ATOM 164 CA THR A 14 -6.874 -1.156 1.104 1.00 0.00 C ATOM 165 C THR A 14 -8.204 -0.402 1.109 1.00 0.00 C ATOM 166 O THR A 14 -9.067 -0.640 0.263 1.00 0.00 O ATOM 167 CB THR A 14 -5.708 -0.148 1.154 1.00 0.00 C ATOM 168 OG1 THR A 14 -5.648 0.474 2.443 1.00 0.00 O ATOM 169 CG2 THR A 14 -5.858 0.918 0.078 1.00 0.00 C ATOM 0 H THR A 14 -6.406 -1.579 -0.895 1.00 0.00 H new ATOM 0 HA THR A 14 -6.828 -1.791 1.989 1.00 0.00 H new ATOM 0 HB THR A 14 -4.783 -0.695 0.971 1.00 0.00 H new ATOM 0 HG1 THR A 14 -5.883 1.422 2.360 1.00 0.00 H new ATOM 0 HG21 THR A 14 -5.022 1.615 0.137 1.00 0.00 H new ATOM 0 HG22 THR A 14 -5.867 0.445 -0.904 1.00 0.00 H new ATOM 0 HG23 THR A 14 -6.792 1.459 0.229 1.00 0.00 H new ATOM 177 N CYS A 15 -8.362 0.501 2.073 1.00 0.00 N ATOM 178 CA CYS A 15 -9.589 1.284 2.204 1.00 0.00 C ATOM 179 C CYS A 15 -9.562 2.534 1.329 1.00 0.00 C ATOM 180 O CYS A 15 -8.599 3.301 1.347 1.00 0.00 O ATOM 181 CB CYS A 15 -9.809 1.686 3.665 1.00 0.00 C ATOM 182 SG CYS A 15 -8.531 1.070 4.810 1.00 0.00 S ATOM 0 H CYS A 15 -7.654 0.710 2.777 1.00 0.00 H new ATOM 0 HA CYS A 15 -10.413 0.654 1.868 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -9.845 2.773 3.729 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -10.781 1.315 3.990 1.00 0.00 H new ATOM 187 N CYS A 16 -10.644 2.737 0.582 1.00 0.00 N ATOM 188 CA CYS A 16 -10.778 3.899 -0.288 1.00 0.00 C ATOM 189 C CYS A 16 -12.158 4.519 -0.106 1.00 0.00 C ATOM 190 O CYS A 16 -13.086 4.234 -0.864 1.00 0.00 O ATOM 191 CB CYS A 16 -10.569 3.504 -1.751 1.00 0.00 C ATOM 192 SG CYS A 16 -10.861 4.846 -2.927 1.00 0.00 S ATOM 0 H CYS A 16 -11.445 2.106 0.563 1.00 0.00 H new ATOM 0 HA CYS A 16 -10.015 4.629 -0.018 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -9.549 3.141 -1.876 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -11.234 2.674 -1.991 1.00 0.00 H new ATOM 0 HG CYS A 16 -10.657 4.415 -4.136 1.00 0.00 H new ATOM 198 N GLN A 17 -12.286 5.359 0.914 1.00 0.00 N ATOM 199 CA GLN A 17 -13.553 6.011 1.216 1.00 0.00 C ATOM 200 C GLN A 17 -13.904 7.064 0.170 1.00 0.00 C ATOM 201 O GLN A 17 -13.080 7.909 -0.178 1.00 0.00 O ATOM 202 CB GLN A 17 -13.493 6.646 2.604 1.00 0.00 C ATOM 203 CG GLN A 17 -14.852 7.053 3.148 1.00 0.00 C ATOM 204 CD GLN A 17 -14.852 8.453 3.728 1.00 0.00 C ATOM 205 OE1 GLN A 17 -15.343 9.396 3.107 1.00 0.00 O ATOM 206 NE2 GLN A 17 -14.299 8.596 4.927 1.00 0.00 N ATOM 0 H GLN A 17 -11.525 5.605 1.547 1.00 0.00 H new ATOM 0 HA GLN A 17 -14.335 5.252 1.198 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -13.030 5.943 3.296 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -12.849 7.525 2.564 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -15.591 6.995 2.349 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -15.158 6.345 3.918 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -13.904 7.787 5.406 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -14.270 9.515 5.369 1.00 0.00 H new ATOM 215 N LEU A 18 -15.136 7.002 -0.328 1.00 0.00 N ATOM 216 CA LEU A 18 -15.606 7.948 -1.334 1.00 0.00 C ATOM 217 C LEU A 18 -16.320 9.126 -0.682 1.00 0.00 C ATOM 218 O LEU A 18 -16.450 9.187 0.541 1.00 0.00 O ATOM 219 CB LEU A 18 -16.548 7.249 -2.318 1.00 0.00 C ATOM 220 CG LEU A 18 -15.872 6.283 -3.292 1.00 0.00 C ATOM 221 CD1 LEU A 18 -16.676 4.997 -3.414 1.00 0.00 C ATOM 222 CD2 LEU A 18 -15.698 6.935 -4.655 1.00 0.00 C ATOM 0 H LEU A 18 -15.827 6.305 -0.050 1.00 0.00 H new ATOM 0 HA LEU A 18 -14.739 8.326 -1.875 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -17.299 6.700 -1.750 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -17.076 8.009 -2.893 1.00 0.00 H new ATOM 0 HG LEU A 18 -14.885 6.035 -2.901 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -16.179 4.322 -4.111 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -16.749 4.520 -2.437 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -17.676 5.227 -3.781 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -15.215 6.233 -5.335 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -16.674 7.213 -5.053 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -15.080 7.827 -4.555 1.00 0.00 H new ATOM 234 N THR A 19 -16.786 10.058 -1.507 1.00 0.00 N ATOM 235 CA THR A 19 -17.492 11.234 -1.013 1.00 0.00 C ATOM 236 C THR A 19 -18.987 10.961 -0.888 1.00 0.00 C ATOM 237 O THR A 19 -19.814 11.744 -1.360 1.00 0.00 O ATOM 238 CB THR A 19 -17.273 12.449 -1.934 1.00 0.00 C ATOM 239 OG1 THR A 19 -16.555 12.052 -3.108 1.00 0.00 O ATOM 240 CG2 THR A 19 -16.503 13.545 -1.211 1.00 0.00 C ATOM 0 H THR A 19 -16.687 10.021 -2.522 1.00 0.00 H new ATOM 0 HA THR A 19 -17.084 11.461 -0.028 1.00 0.00 H new ATOM 0 HB THR A 19 -18.250 12.840 -2.220 1.00 0.00 H new ATOM 0 HG1 THR A 19 -16.422 12.830 -3.689 1.00 0.00 H new ATOM 0 HG21 THR A 19 -16.361 14.393 -1.881 1.00 0.00 H new ATOM 0 HG22 THR A 19 -17.065 13.867 -0.334 1.00 0.00 H new ATOM 0 HG23 THR A 19 -15.531 13.162 -0.899 1.00 0.00 H new ATOM 248 N SER A 20 -19.328 9.846 -0.251 1.00 0.00 N ATOM 249 CA SER A 20 -20.724 9.468 -0.062 1.00 0.00 C ATOM 250 C SER A 20 -20.923 8.750 1.269 1.00 0.00 C ATOM 251 O SER A 20 -21.815 9.096 2.043 1.00 0.00 O ATOM 252 CB SER A 20 -21.190 8.573 -1.212 1.00 0.00 C ATOM 253 OG SER A 20 -21.950 9.308 -2.156 1.00 0.00 O ATOM 0 H SER A 20 -18.656 9.188 0.144 1.00 0.00 H new ATOM 0 HA SER A 20 -21.321 10.380 -0.052 1.00 0.00 H new ATOM 0 HB2 SER A 20 -20.325 8.128 -1.704 1.00 0.00 H new ATOM 0 HB3 SER A 20 -21.789 7.752 -0.818 1.00 0.00 H new ATOM 0 HG SER A 20 -22.234 8.713 -2.881 1.00 0.00 H new ATOM 259 N GLY A 21 -20.086 7.749 1.528 1.00 0.00 N ATOM 260 CA GLY A 21 -20.188 7.000 2.766 1.00 0.00 C ATOM 261 C GLY A 21 -19.948 5.516 2.568 1.00 0.00 C ATOM 262 O GLY A 21 -20.502 4.690 3.292 1.00 0.00 O ATOM 0 H GLY A 21 -19.340 7.444 0.903 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -19.465 7.389 3.483 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -21.178 7.150 3.197 1.00 0.00 H new ATOM 266 N GLU A 22 -19.118 5.179 1.586 1.00 0.00 N ATOM 267 CA GLU A 22 -18.805 3.785 1.294 1.00 0.00 C ATOM 268 C GLU A 22 -17.298 3.575 1.190 1.00 0.00 C ATOM 269 O GLU A 22 -16.588 4.388 0.597 1.00 0.00 O ATOM 270 CB GLU A 22 -19.482 3.348 -0.006 1.00 0.00 C ATOM 271 CG GLU A 22 -21.001 3.372 0.060 1.00 0.00 C ATOM 272 CD GLU A 22 -21.625 2.071 -0.402 1.00 0.00 C ATOM 273 OE1 GLU A 22 -20.996 1.008 -0.211 1.00 0.00 O ATOM 274 OE2 GLU A 22 -22.745 2.114 -0.957 1.00 0.00 O ATOM 0 H GLU A 22 -18.650 5.852 0.979 1.00 0.00 H new ATOM 0 HA GLU A 22 -19.183 3.176 2.115 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -19.152 4.000 -0.815 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -19.154 2.339 -0.255 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -21.313 3.577 1.084 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -21.375 4.189 -0.557 1.00 0.00 H new ATOM 281 N TRP A 23 -16.818 2.479 1.769 1.00 0.00 N ATOM 282 CA TRP A 23 -15.396 2.161 1.740 1.00 0.00 C ATOM 283 C TRP A 23 -15.075 1.213 0.589 1.00 0.00 C ATOM 284 O TRP A 23 -15.352 0.016 0.661 1.00 0.00 O ATOM 285 CB TRP A 23 -14.963 1.536 3.067 1.00 0.00 C ATOM 286 CG TRP A 23 -15.075 2.476 4.230 1.00 0.00 C ATOM 287 CD1 TRP A 23 -16.174 2.680 5.015 1.00 0.00 C ATOM 288 CD2 TRP A 23 -14.051 3.339 4.739 1.00 0.00 C ATOM 289 NE1 TRP A 23 -15.896 3.617 5.980 1.00 0.00 N ATOM 290 CE2 TRP A 23 -14.599 4.038 5.832 1.00 0.00 C ATOM 291 CE3 TRP A 23 -12.723 3.590 4.378 1.00 0.00 C ATOM 292 CZ2 TRP A 23 -13.868 4.969 6.565 1.00 0.00 C ATOM 293 CZ3 TRP A 23 -11.998 4.515 5.106 1.00 0.00 C ATOM 294 CH2 TRP A 23 -12.572 5.194 6.189 1.00 0.00 C ATOM 0 H TRP A 23 -17.393 1.797 2.264 1.00 0.00 H new ATOM 0 HA TRP A 23 -14.845 3.089 1.588 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -15.573 0.654 3.262 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -13.931 1.197 2.981 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -17.123 2.178 4.895 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -16.548 3.946 6.691 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -12.272 3.070 3.545 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -14.308 5.494 7.400 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -10.972 4.718 4.836 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -11.979 5.910 6.738 1.00 0.00 H new ATOM 305 N GLY A 24 -14.487 1.759 -0.471 1.00 0.00 N ATOM 306 CA GLY A 24 -14.137 0.951 -1.624 1.00 0.00 C ATOM 307 C GLY A 24 -12.787 0.279 -1.469 1.00 0.00 C ATOM 308 O GLY A 24 -12.015 0.622 -0.574 1.00 0.00 O ATOM 0 H GLY A 24 -14.247 2.747 -0.552 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -14.903 0.191 -1.778 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -14.127 1.579 -2.515 1.00 0.00 H new ATOM 312 N CYS A 25 -12.500 -0.680 -2.345 1.00 0.00 N ATOM 313 CA CYS A 25 -11.233 -1.400 -2.301 1.00 0.00 C ATOM 314 C CYS A 25 -10.212 -0.756 -3.234 1.00 0.00 C ATOM 315 O CYS A 25 -10.332 -0.844 -4.456 1.00 0.00 O ATOM 316 CB CYS A 25 -11.441 -2.868 -2.680 1.00 0.00 C ATOM 317 SG CYS A 25 -13.190 -3.375 -2.780 1.00 0.00 S ATOM 0 H CYS A 25 -13.128 -0.976 -3.093 1.00 0.00 H new ATOM 0 HA CYS A 25 -10.848 -1.350 -1.282 1.00 0.00 H new ATOM 0 HB2 CYS A 25 -10.965 -3.054 -3.643 1.00 0.00 H new ATOM 0 HB3 CYS A 25 -10.934 -3.496 -1.947 1.00 0.00 H new ATOM 322 N CYS A 26 -9.211 -0.108 -2.648 1.00 0.00 N ATOM 323 CA CYS A 26 -8.168 0.555 -3.428 1.00 0.00 C ATOM 324 C CYS A 26 -6.973 -0.372 -3.637 1.00 0.00 C ATOM 325 O CYS A 26 -6.655 -1.186 -2.771 1.00 0.00 O ATOM 326 CB CYS A 26 -7.721 1.840 -2.724 1.00 0.00 C ATOM 327 SG CYS A 26 -6.003 2.308 -3.044 1.00 0.00 S ATOM 0 H CYS A 26 -9.098 -0.027 -1.637 1.00 0.00 H new ATOM 0 HA CYS A 26 -8.580 0.808 -4.405 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -8.372 2.657 -3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 26 -7.857 1.718 -1.650 1.00 0.00 H new ATOM 0 HG CYS A 26 -5.726 3.406 -2.406 1.00 0.00 H new ATOM 333 N PRO A 27 -6.292 -0.261 -4.796 1.00 0.00 N ATOM 334 CA PRO A 27 -5.126 -1.092 -5.112 1.00 0.00 C ATOM 335 C PRO A 27 -4.158 -1.201 -3.937 1.00 0.00 C ATOM 336 O PRO A 27 -3.748 -0.193 -3.361 1.00 0.00 O ATOM 337 CB PRO A 27 -4.478 -0.350 -6.279 1.00 0.00 C ATOM 338 CG PRO A 27 -5.615 0.325 -6.966 1.00 0.00 C ATOM 339 CD PRO A 27 -6.604 0.684 -5.888 1.00 0.00 C ATOM 0 HA PRO A 27 -5.402 -2.121 -5.344 1.00 0.00 H new ATOM 0 HB2 PRO A 27 -3.740 0.372 -5.930 1.00 0.00 H new ATOM 0 HB3 PRO A 27 -3.961 -1.037 -6.949 1.00 0.00 H new ATOM 0 HG2 PRO A 27 -5.276 1.215 -7.496 1.00 0.00 H new ATOM 0 HG3 PRO A 27 -6.069 -0.334 -7.707 1.00 0.00 H new ATOM 0 HD2 PRO A 27 -6.488 1.719 -5.567 1.00 0.00 H new ATOM 0 HD3 PRO A 27 -7.632 0.571 -6.234 1.00 0.00 H new ATOM 347 N ILE A 28 -3.809 -2.433 -3.581 1.00 0.00 N ATOM 348 CA ILE A 28 -2.902 -2.688 -2.468 1.00 0.00 C ATOM 349 C ILE A 28 -1.558 -1.984 -2.664 1.00 0.00 C ATOM 350 O ILE A 28 -0.900 -2.154 -3.692 1.00 0.00 O ATOM 351 CB ILE A 28 -2.674 -4.205 -2.271 1.00 0.00 C ATOM 352 CG1 ILE A 28 -1.957 -4.488 -0.947 1.00 0.00 C ATOM 353 CG2 ILE A 28 -1.890 -4.790 -3.436 1.00 0.00 C ATOM 354 CD1 ILE A 28 -2.746 -4.073 0.276 1.00 0.00 C ATOM 0 H ILE A 28 -4.143 -3.275 -4.050 1.00 0.00 H new ATOM 0 HA ILE A 28 -3.375 -2.283 -1.573 1.00 0.00 H new ATOM 0 HB ILE A 28 -3.651 -4.686 -2.237 1.00 0.00 H new ATOM 0 HG12 ILE A 28 -1.740 -5.554 -0.883 1.00 0.00 H new ATOM 0 HG13 ILE A 28 -1.000 -3.967 -0.944 1.00 0.00 H new ATOM 0 HG21 ILE A 28 -1.742 -5.858 -3.275 1.00 0.00 H new ATOM 0 HG22 ILE A 28 -2.445 -4.636 -4.362 1.00 0.00 H new ATOM 0 HG23 ILE A 28 -0.921 -4.296 -3.507 1.00 0.00 H new ATOM 0 HD11 ILE A 28 -2.174 -4.305 1.174 1.00 0.00 H new ATOM 0 HD12 ILE A 28 -2.941 -3.001 0.237 1.00 0.00 H new ATOM 0 HD13 ILE A 28 -3.692 -4.613 0.299 1.00 0.00 H new ATOM 366 N PRO A 29 -1.128 -1.181 -1.675 1.00 0.00 N ATOM 367 CA PRO A 29 0.141 -0.458 -1.733 1.00 0.00 C ATOM 368 C PRO A 29 1.309 -1.386 -1.432 1.00 0.00 C ATOM 369 O PRO A 29 1.838 -1.390 -0.320 1.00 0.00 O ATOM 370 CB PRO A 29 0.007 0.614 -0.635 1.00 0.00 C ATOM 371 CG PRO A 29 -1.385 0.483 -0.098 1.00 0.00 C ATOM 372 CD PRO A 29 -1.831 -0.912 -0.419 1.00 0.00 C ATOM 0 HA PRO A 29 0.336 -0.034 -2.718 1.00 0.00 H new ATOM 0 HB2 PRO A 29 0.745 0.460 0.152 1.00 0.00 H new ATOM 0 HB3 PRO A 29 0.176 1.611 -1.041 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -1.405 0.660 0.977 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -2.048 1.218 -0.554 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -1.552 -1.618 0.363 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -2.913 -0.977 -0.536 1.00 0.00 H new ATOM 380 N GLU A 30 1.684 -2.192 -2.423 1.00 0.00 N ATOM 381 CA GLU A 30 2.767 -3.156 -2.270 1.00 0.00 C ATOM 382 C GLU A 30 2.364 -4.235 -1.268 1.00 0.00 C ATOM 383 O GLU A 30 1.943 -5.324 -1.661 1.00 0.00 O ATOM 384 CB GLU A 30 4.064 -2.464 -1.828 1.00 0.00 C ATOM 385 CG GLU A 30 5.206 -3.431 -1.554 1.00 0.00 C ATOM 386 CD GLU A 30 6.464 -2.732 -1.077 1.00 0.00 C ATOM 387 OE1 GLU A 30 6.359 -1.590 -0.583 1.00 0.00 O ATOM 388 OE2 GLU A 30 7.555 -3.329 -1.196 1.00 0.00 O ATOM 0 H GLU A 30 1.249 -2.195 -3.346 1.00 0.00 H new ATOM 0 HA GLU A 30 2.954 -3.623 -3.237 1.00 0.00 H new ATOM 0 HB2 GLU A 30 4.372 -1.760 -2.601 1.00 0.00 H new ATOM 0 HB3 GLU A 30 3.867 -1.882 -0.927 1.00 0.00 H new ATOM 0 HG2 GLU A 30 4.891 -4.155 -0.803 1.00 0.00 H new ATOM 0 HG3 GLU A 30 5.429 -3.990 -2.463 1.00 0.00 H new ATOM 395 N ALA A 31 2.477 -3.920 0.023 1.00 0.00 N ATOM 396 CA ALA A 31 2.109 -4.854 1.083 1.00 0.00 C ATOM 397 C ALA A 31 2.414 -4.270 2.459 1.00 0.00 C ATOM 398 O ALA A 31 2.818 -3.112 2.577 1.00 0.00 O ATOM 399 CB ALA A 31 2.827 -6.183 0.904 1.00 0.00 C ATOM 0 H ALA A 31 2.822 -3.021 0.359 1.00 0.00 H new ATOM 0 HA ALA A 31 1.035 -5.027 1.015 1.00 0.00 H new ATOM 0 HB1 ALA A 31 2.538 -6.864 1.705 1.00 0.00 H new ATOM 0 HB2 ALA A 31 2.554 -6.617 -0.058 1.00 0.00 H new ATOM 0 HB3 ALA A 31 3.905 -6.022 0.936 1.00 0.00 H new ATOM 405 N VAL A 32 2.218 -5.078 3.496 1.00 0.00 N ATOM 406 CA VAL A 32 2.471 -4.644 4.865 1.00 0.00 C ATOM 407 C VAL A 32 3.803 -5.186 5.374 1.00 0.00 C ATOM 408 O VAL A 32 4.174 -6.323 5.080 1.00 0.00 O ATOM 409 CB VAL A 32 1.348 -5.100 5.819 1.00 0.00 C ATOM 410 CG1 VAL A 32 1.523 -4.473 7.194 1.00 0.00 C ATOM 411 CG2 VAL A 32 -0.017 -4.758 5.241 1.00 0.00 C ATOM 0 H VAL A 32 1.884 -6.038 3.414 1.00 0.00 H new ATOM 0 HA VAL A 32 2.504 -3.555 4.850 1.00 0.00 H new ATOM 0 HB VAL A 32 1.411 -6.183 5.929 1.00 0.00 H new ATOM 0 HG11 VAL A 32 0.721 -4.808 7.851 1.00 0.00 H new ATOM 0 HG12 VAL A 32 2.484 -4.774 7.612 1.00 0.00 H new ATOM 0 HG13 VAL A 32 1.490 -3.387 7.106 1.00 0.00 H new ATOM 0 HG21 VAL A 32 -0.796 -5.088 5.928 1.00 0.00 H new ATOM 0 HG22 VAL A 32 -0.092 -3.680 5.098 1.00 0.00 H new ATOM 0 HG23 VAL A 32 -0.143 -5.261 4.282 1.00 0.00 H new ATOM 421 N CYS A 33 4.516 -4.367 6.141 1.00 0.00 N ATOM 422 CA CYS A 33 5.806 -4.763 6.693 1.00 0.00 C ATOM 423 C CYS A 33 5.824 -4.576 8.208 1.00 0.00 C ATOM 424 O CYS A 33 4.997 -3.853 8.762 1.00 0.00 O ATOM 425 CB CYS A 33 6.933 -3.950 6.053 1.00 0.00 C ATOM 426 SG CYS A 33 7.061 -2.253 6.667 1.00 0.00 S ATOM 0 H CYS A 33 4.221 -3.424 6.394 1.00 0.00 H new ATOM 0 HA CYS A 33 5.962 -5.819 6.470 1.00 0.00 H new ATOM 0 HB2 CYS A 33 7.880 -4.461 6.229 1.00 0.00 H new ATOM 0 HB3 CYS A 33 6.780 -3.924 4.974 1.00 0.00 H new ATOM 0 HG CYS A 33 8.043 -1.648 6.068 1.00 0.00 H new ATOM 432 N CYS A 34 6.772 -5.232 8.872 1.00 0.00 N ATOM 433 CA CYS A 34 6.891 -5.134 10.322 1.00 0.00 C ATOM 434 C CYS A 34 8.354 -5.091 10.752 1.00 0.00 C ATOM 435 O CYS A 34 9.189 -5.825 10.223 1.00 0.00 O ATOM 436 CB CYS A 34 6.187 -6.316 10.992 1.00 0.00 C ATOM 437 SG CYS A 34 4.392 -6.379 10.694 1.00 0.00 S ATOM 0 H CYS A 34 7.466 -5.835 8.430 1.00 0.00 H new ATOM 0 HA CYS A 34 6.414 -4.206 10.636 1.00 0.00 H new ATOM 0 HB2 CYS A 34 6.636 -7.243 10.635 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.365 -6.269 12.066 1.00 0.00 H new ATOM 442 N SER A 35 8.651 -4.227 11.719 1.00 0.00 N ATOM 443 CA SER A 35 10.009 -4.080 12.236 1.00 0.00 C ATOM 444 C SER A 35 10.994 -3.746 11.117 1.00 0.00 C ATOM 445 O SER A 35 11.140 -2.584 10.736 1.00 0.00 O ATOM 446 CB SER A 35 10.444 -5.357 12.958 1.00 0.00 C ATOM 447 OG SER A 35 9.370 -5.918 13.694 1.00 0.00 O ATOM 0 H SER A 35 7.966 -3.615 12.162 1.00 0.00 H new ATOM 0 HA SER A 35 10.010 -3.253 12.946 1.00 0.00 H new ATOM 0 HB2 SER A 35 10.809 -6.083 12.231 1.00 0.00 H new ATOM 0 HB3 SER A 35 11.273 -5.134 13.630 1.00 0.00 H new ATOM 0 HG SER A 35 9.673 -6.734 14.145 1.00 0.00 H new ATOM 453 N ASP A 36 11.668 -4.767 10.594 1.00 0.00 N ATOM 454 CA ASP A 36 12.638 -4.574 9.523 1.00 0.00 C ATOM 455 C ASP A 36 12.011 -4.866 8.164 1.00 0.00 C ATOM 456 O ASP A 36 10.917 -5.424 8.080 1.00 0.00 O ATOM 457 CB ASP A 36 13.855 -5.475 9.741 1.00 0.00 C ATOM 458 CG ASP A 36 13.471 -6.868 10.199 1.00 0.00 C ATOM 459 OD1 ASP A 36 12.909 -7.629 9.382 1.00 0.00 O ATOM 460 OD2 ASP A 36 13.734 -7.201 11.374 1.00 0.00 O ATOM 0 H ASP A 36 11.559 -5.735 10.895 1.00 0.00 H new ATOM 0 HA ASP A 36 12.959 -3.532 9.539 1.00 0.00 H new ATOM 0 HB2 ASP A 36 14.422 -5.545 8.813 1.00 0.00 H new ATOM 0 HB3 ASP A 36 14.512 -5.020 10.483 1.00 0.00 H new ATOM 465 N HIS A 37 12.713 -4.484 7.102 1.00 0.00 N ATOM 466 CA HIS A 37 12.228 -4.703 5.745 1.00 0.00 C ATOM 467 C HIS A 37 12.842 -5.966 5.149 1.00 0.00 C ATOM 468 O HIS A 37 13.861 -5.905 4.459 1.00 0.00 O ATOM 469 CB HIS A 37 12.557 -3.494 4.865 1.00 0.00 C ATOM 470 CG HIS A 37 11.532 -3.214 3.806 1.00 0.00 C ATOM 471 ND1 HIS A 37 11.612 -2.134 2.953 1.00 0.00 N ATOM 472 CD2 HIS A 37 10.402 -3.879 3.463 1.00 0.00 C ATOM 473 CE1 HIS A 37 10.577 -2.146 2.132 1.00 0.00 C ATOM 474 NE2 HIS A 37 9.828 -3.193 2.421 1.00 0.00 N ATOM 0 H HIS A 37 13.620 -4.021 7.156 1.00 0.00 H new ATOM 0 HA HIS A 37 11.146 -4.831 5.784 1.00 0.00 H new ATOM 0 HB2 HIS A 37 12.660 -2.613 5.499 1.00 0.00 H new ATOM 0 HB3 HIS A 37 13.523 -3.657 4.387 1.00 0.00 H new ATOM 0 HD2 HIS A 37 10.024 -4.780 3.923 1.00 0.00 H new ATOM 0 HE1 HIS A 37 10.378 -1.422 1.356 1.00 0.00 H new ATOM 0 HE2 HIS A 37 8.962 -3.451 1.947 1.00 0.00 H new ATOM 483 N GLN A 38 12.220 -7.109 5.420 1.00 0.00 N ATOM 484 CA GLN A 38 12.711 -8.385 4.911 1.00 0.00 C ATOM 485 C GLN A 38 11.561 -9.351 4.647 1.00 0.00 C ATOM 486 O GLN A 38 11.620 -10.165 3.724 1.00 0.00 O ATOM 487 CB GLN A 38 13.699 -9.005 5.902 1.00 0.00 C ATOM 488 CG GLN A 38 14.337 -10.294 5.408 1.00 0.00 C ATOM 489 CD GLN A 38 15.274 -10.908 6.430 1.00 0.00 C ATOM 490 OE1 GLN A 38 15.010 -10.875 7.631 1.00 0.00 O ATOM 491 NE2 GLN A 38 16.377 -11.475 5.954 1.00 0.00 N ATOM 0 H GLN A 38 11.376 -7.178 5.989 1.00 0.00 H new ATOM 0 HA GLN A 38 13.222 -8.197 3.967 1.00 0.00 H new ATOM 0 HB2 GLN A 38 14.485 -8.281 6.118 1.00 0.00 H new ATOM 0 HB3 GLN A 38 13.181 -9.203 6.841 1.00 0.00 H new ATOM 0 HG2 GLN A 38 13.554 -11.011 5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 38 14.888 -10.094 4.489 1.00 0.00 H new ATOM 0 HE21 GLN A 38 16.556 -11.479 4.950 1.00 0.00 H new ATOM 0 HE22 GLN A 38 17.045 -11.906 6.593 1.00 0.00 H new ATOM 500 N HIS A 39 10.512 -9.257 5.460 1.00 0.00 N ATOM 501 CA HIS A 39 9.348 -10.125 5.309 1.00 0.00 C ATOM 502 C HIS A 39 8.058 -9.312 5.269 1.00 0.00 C ATOM 503 O HIS A 39 8.026 -8.158 5.697 1.00 0.00 O ATOM 504 CB HIS A 39 9.285 -11.145 6.449 1.00 0.00 C ATOM 505 CG HIS A 39 9.818 -10.629 7.751 1.00 0.00 C ATOM 506 ND1 HIS A 39 9.226 -9.603 8.457 1.00 0.00 N ATOM 507 CD2 HIS A 39 10.897 -11.008 8.479 1.00 0.00 C ATOM 508 CE1 HIS A 39 9.916 -9.374 9.561 1.00 0.00 C ATOM 509 NE2 HIS A 39 10.933 -10.213 9.596 1.00 0.00 N ATOM 0 H HIS A 39 10.444 -8.590 6.229 1.00 0.00 H new ATOM 0 HA HIS A 39 9.451 -10.656 4.363 1.00 0.00 H new ATOM 0 HB2 HIS A 39 8.250 -11.457 6.589 1.00 0.00 H new ATOM 0 HB3 HIS A 39 9.849 -12.032 6.162 1.00 0.00 H new ATOM 0 HD2 HIS A 39 11.598 -11.790 8.226 1.00 0.00 H new ATOM 0 HE1 HIS A 39 9.686 -8.627 10.307 1.00 0.00 H new ATOM 0 HE2 HIS A 39 11.634 -10.263 10.335 1.00 0.00 H new ATOM 518 N CYS A 40 6.997 -9.924 4.753 1.00 0.00 N ATOM 519 CA CYS A 40 5.702 -9.262 4.656 1.00 0.00 C ATOM 520 C CYS A 40 4.574 -10.221 5.025 1.00 0.00 C ATOM 521 O CYS A 40 4.813 -11.396 5.309 1.00 0.00 O ATOM 522 CB CYS A 40 5.487 -8.720 3.242 1.00 0.00 C ATOM 523 SG CYS A 40 5.531 -9.984 1.951 1.00 0.00 S ATOM 0 H CYS A 40 7.009 -10.879 4.395 1.00 0.00 H new ATOM 0 HA CYS A 40 5.692 -8.430 5.360 1.00 0.00 H new ATOM 0 HB2 CYS A 40 4.525 -8.210 3.203 1.00 0.00 H new ATOM 0 HB3 CYS A 40 6.253 -7.973 3.031 1.00 0.00 H new ATOM 0 HG CYS A 40 5.337 -9.428 0.792 1.00 0.00 H new ATOM 529 N CYS A 41 3.346 -9.714 5.023 1.00 0.00 N ATOM 530 CA CYS A 41 2.181 -10.526 5.361 1.00 0.00 C ATOM 531 C CYS A 41 0.953 -10.073 4.574 1.00 0.00 C ATOM 532 O CYS A 41 0.872 -8.922 4.146 1.00 0.00 O ATOM 533 CB CYS A 41 1.900 -10.443 6.863 1.00 0.00 C ATOM 534 SG CYS A 41 3.144 -11.277 7.900 1.00 0.00 S ATOM 0 H CYS A 41 3.131 -8.744 4.791 1.00 0.00 H new ATOM 0 HA CYS A 41 2.397 -11.560 5.093 1.00 0.00 H new ATOM 0 HB2 CYS A 41 1.845 -9.394 7.154 1.00 0.00 H new ATOM 0 HB3 CYS A 41 0.922 -10.882 7.064 1.00 0.00 H new ATOM 539 N PRO A 42 -0.024 -10.979 4.369 1.00 0.00 N ATOM 540 CA PRO A 42 -1.251 -10.665 3.626 1.00 0.00 C ATOM 541 C PRO A 42 -2.079 -9.576 4.302 1.00 0.00 C ATOM 542 O PRO A 42 -1.575 -8.828 5.140 1.00 0.00 O ATOM 543 CB PRO A 42 -2.026 -11.990 3.616 1.00 0.00 C ATOM 544 CG PRO A 42 -1.017 -13.038 3.943 1.00 0.00 C ATOM 545 CD PRO A 42 -0.010 -12.375 4.836 1.00 0.00 C ATOM 0 HA PRO A 42 -1.027 -10.281 2.631 1.00 0.00 H new ATOM 0 HB2 PRO A 42 -2.833 -11.979 4.348 1.00 0.00 H new ATOM 0 HB3 PRO A 42 -2.481 -12.172 2.642 1.00 0.00 H new ATOM 0 HG2 PRO A 42 -1.483 -13.887 4.443 1.00 0.00 H new ATOM 0 HG3 PRO A 42 -0.545 -13.421 3.038 1.00 0.00 H new ATOM 0 HD2 PRO A 42 -0.289 -12.452 5.887 1.00 0.00 H new ATOM 0 HD3 PRO A 42 0.978 -12.825 4.735 1.00 0.00 H new ATOM 553 N GLN A 43 -3.351 -9.492 3.930 1.00 0.00 N ATOM 554 CA GLN A 43 -4.250 -8.494 4.497 1.00 0.00 C ATOM 555 C GLN A 43 -5.101 -9.094 5.612 1.00 0.00 C ATOM 556 O GLN A 43 -5.498 -10.257 5.546 1.00 0.00 O ATOM 557 CB GLN A 43 -5.154 -7.918 3.407 1.00 0.00 C ATOM 558 CG GLN A 43 -5.501 -6.453 3.615 1.00 0.00 C ATOM 559 CD GLN A 43 -4.445 -5.518 3.060 1.00 0.00 C ATOM 560 OE1 GLN A 43 -3.308 -5.922 2.814 1.00 0.00 O ATOM 561 NE2 GLN A 43 -4.816 -4.259 2.861 1.00 0.00 N ATOM 0 H GLN A 43 -3.783 -10.104 3.238 1.00 0.00 H new ATOM 0 HA GLN A 43 -3.642 -7.694 4.920 1.00 0.00 H new ATOM 0 HB2 GLN A 43 -4.662 -8.033 2.441 1.00 0.00 H new ATOM 0 HB3 GLN A 43 -6.076 -8.499 3.367 1.00 0.00 H new ATOM 0 HG2 GLN A 43 -6.457 -6.239 3.138 1.00 0.00 H new ATOM 0 HG3 GLN A 43 -5.627 -6.261 4.681 1.00 0.00 H new ATOM 0 HE21 GLN A 43 -5.769 -3.968 3.079 1.00 0.00 H new ATOM 0 HE22 GLN A 43 -4.148 -3.583 2.490 1.00 0.00 H new ATOM 570 N GLY A 44 -5.379 -8.289 6.633 1.00 0.00 N ATOM 571 CA GLY A 44 -6.185 -8.753 7.747 1.00 0.00 C ATOM 572 C GLY A 44 -5.349 -9.174 8.940 1.00 0.00 C ATOM 573 O GLY A 44 -5.781 -9.044 10.084 1.00 0.00 O ATOM 0 H GLY A 44 -5.060 -7.323 6.708 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -6.869 -7.960 8.050 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -6.796 -9.595 7.422 1.00 0.00 H new ATOM 577 N TYR A 45 -4.149 -9.682 8.672 1.00 0.00 N ATOM 578 CA TYR A 45 -3.255 -10.126 9.735 1.00 0.00 C ATOM 579 C TYR A 45 -2.245 -9.037 10.088 1.00 0.00 C ATOM 580 O TYR A 45 -2.093 -8.057 9.359 1.00 0.00 O ATOM 581 CB TYR A 45 -2.521 -11.402 9.316 1.00 0.00 C ATOM 582 CG TYR A 45 -3.442 -12.544 8.945 1.00 0.00 C ATOM 583 CD1 TYR A 45 -4.353 -13.054 9.861 1.00 0.00 C ATOM 584 CD2 TYR A 45 -3.397 -13.113 7.678 1.00 0.00 C ATOM 585 CE1 TYR A 45 -5.194 -14.098 9.526 1.00 0.00 C ATOM 586 CE2 TYR A 45 -4.233 -14.158 7.335 1.00 0.00 C ATOM 587 CZ TYR A 45 -5.130 -14.646 8.263 1.00 0.00 C ATOM 588 OH TYR A 45 -5.964 -15.687 7.926 1.00 0.00 O ATOM 0 H TYR A 45 -3.775 -9.796 7.730 1.00 0.00 H new ATOM 0 HA TYR A 45 -3.859 -10.337 10.618 1.00 0.00 H new ATOM 0 HB2 TYR A 45 -1.877 -11.177 8.466 1.00 0.00 H new ATOM 0 HB3 TYR A 45 -1.872 -11.721 10.132 1.00 0.00 H new ATOM 0 HD1 TYR A 45 -4.405 -12.627 10.852 1.00 0.00 H new ATOM 0 HD2 TYR A 45 -2.697 -12.732 6.949 1.00 0.00 H new ATOM 0 HE1 TYR A 45 -5.897 -14.482 10.250 1.00 0.00 H new ATOM 0 HE2 TYR A 45 -4.185 -14.590 6.346 1.00 0.00 H new ATOM 0 HH TYR A 45 -5.793 -15.957 7.000 1.00 0.00 H new ATOM 598 N THR A 46 -1.559 -9.220 11.212 1.00 0.00 N ATOM 599 CA THR A 46 -0.562 -8.259 11.667 1.00 0.00 C ATOM 600 C THR A 46 0.590 -8.965 12.376 1.00 0.00 C ATOM 601 O THR A 46 0.584 -10.188 12.524 1.00 0.00 O ATOM 602 CB THR A 46 -1.181 -7.215 12.619 1.00 0.00 C ATOM 603 OG1 THR A 46 -0.244 -6.160 12.867 1.00 0.00 O ATOM 604 CG2 THR A 46 -1.592 -7.855 13.937 1.00 0.00 C ATOM 0 H THR A 46 -1.676 -10.027 11.825 1.00 0.00 H new ATOM 0 HA THR A 46 -0.182 -7.747 10.783 1.00 0.00 H new ATOM 0 HB THR A 46 -2.071 -6.806 12.141 1.00 0.00 H new ATOM 0 HG1 THR A 46 -0.646 -5.501 13.471 1.00 0.00 H new ATOM 0 HG21 THR A 46 -2.025 -7.097 14.590 1.00 0.00 H new ATOM 0 HG22 THR A 46 -2.329 -8.636 13.748 1.00 0.00 H new ATOM 0 HG23 THR A 46 -0.717 -8.291 14.418 1.00 0.00 H new ATOM 612 N CYS A 47 1.576 -8.187 12.815 1.00 0.00 N ATOM 613 CA CYS A 47 2.732 -8.740 13.510 1.00 0.00 C ATOM 614 C CYS A 47 2.438 -8.908 14.998 1.00 0.00 C ATOM 615 O CYS A 47 1.833 -8.038 15.623 1.00 0.00 O ATOM 616 CB CYS A 47 3.955 -7.841 13.316 1.00 0.00 C ATOM 617 SG CYS A 47 3.587 -6.228 12.553 1.00 0.00 S ATOM 0 H CYS A 47 1.597 -7.174 12.701 1.00 0.00 H new ATOM 0 HA CYS A 47 2.945 -9.721 13.085 1.00 0.00 H new ATOM 0 HB2 CYS A 47 4.425 -7.673 14.285 1.00 0.00 H new ATOM 0 HB3 CYS A 47 4.682 -8.365 12.696 1.00 0.00 H new ATOM 622 N VAL A 48 2.869 -10.035 15.555 1.00 0.00 N ATOM 623 CA VAL A 48 2.651 -10.324 16.965 1.00 0.00 C ATOM 624 C VAL A 48 3.905 -10.916 17.594 1.00 0.00 C ATOM 625 O VAL A 48 4.956 -10.978 16.956 1.00 0.00 O ATOM 626 CB VAL A 48 1.475 -11.299 17.168 1.00 0.00 C ATOM 627 CG1 VAL A 48 0.149 -10.557 17.095 1.00 0.00 C ATOM 628 CG2 VAL A 48 1.525 -12.420 16.139 1.00 0.00 C ATOM 0 H VAL A 48 3.372 -10.764 15.049 1.00 0.00 H new ATOM 0 HA VAL A 48 2.410 -9.379 17.452 1.00 0.00 H new ATOM 0 HB VAL A 48 1.563 -11.744 18.159 1.00 0.00 H new ATOM 0 HG11 VAL A 48 -0.670 -11.261 17.240 1.00 0.00 H new ATOM 0 HG12 VAL A 48 0.115 -9.795 17.874 1.00 0.00 H new ATOM 0 HG13 VAL A 48 0.051 -10.083 16.119 1.00 0.00 H new ATOM 0 HG21 VAL A 48 0.687 -13.098 16.299 1.00 0.00 H new ATOM 0 HG22 VAL A 48 1.463 -11.997 15.136 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.461 -12.969 16.244 1.00 0.00 H new ATOM 638 N ALA A 49 3.787 -11.342 18.848 1.00 0.00 N ATOM 639 CA ALA A 49 4.909 -11.930 19.574 1.00 0.00 C ATOM 640 C ALA A 49 5.692 -12.897 18.693 1.00 0.00 C ATOM 641 O ALA A 49 6.922 -12.856 18.648 1.00 0.00 O ATOM 642 CB ALA A 49 4.408 -12.650 20.814 1.00 0.00 C ATOM 0 H ALA A 49 2.921 -11.291 19.385 1.00 0.00 H new ATOM 0 HA ALA A 49 5.578 -11.122 19.870 1.00 0.00 H new ATOM 0 HB1 ALA A 49 5.253 -13.085 21.348 1.00 0.00 H new ATOM 0 HB2 ALA A 49 3.894 -11.941 21.463 1.00 0.00 H new ATOM 0 HB3 ALA A 49 3.718 -13.441 20.521 1.00 0.00 H new ATOM 648 N GLU A 50 4.968 -13.765 17.995 1.00 0.00 N ATOM 649 CA GLU A 50 5.591 -14.746 17.115 1.00 0.00 C ATOM 650 C GLU A 50 6.124 -14.084 15.850 1.00 0.00 C ATOM 651 O GLU A 50 5.677 -13.004 15.467 1.00 0.00 O ATOM 652 CB GLU A 50 4.589 -15.844 16.749 1.00 0.00 C ATOM 653 CG GLU A 50 3.449 -15.360 15.866 1.00 0.00 C ATOM 654 CD GLU A 50 2.313 -16.359 15.779 1.00 0.00 C ATOM 655 OE1 GLU A 50 2.532 -17.460 15.231 1.00 0.00 O ATOM 656 OE2 GLU A 50 1.205 -16.042 16.258 1.00 0.00 O ATOM 0 H GLU A 50 3.949 -13.809 18.022 1.00 0.00 H new ATOM 0 HA GLU A 50 6.430 -15.193 17.648 1.00 0.00 H new ATOM 0 HB2 GLU A 50 5.116 -16.649 16.238 1.00 0.00 H new ATOM 0 HB3 GLU A 50 4.174 -16.265 17.665 1.00 0.00 H new ATOM 0 HG2 GLU A 50 3.068 -14.416 16.256 1.00 0.00 H new ATOM 0 HG3 GLU A 50 3.830 -15.161 14.864 1.00 0.00 H new ATOM 663 N GLY A 51 7.078 -14.744 15.203 1.00 0.00 N ATOM 664 CA GLY A 51 7.652 -14.207 13.985 1.00 0.00 C ATOM 665 C GLY A 51 6.742 -14.393 12.787 1.00 0.00 C ATOM 666 O GLY A 51 7.204 -14.415 11.646 1.00 0.00 O ATOM 0 H GLY A 51 7.463 -15.640 15.500 1.00 0.00 H new ATOM 0 HA2 GLY A 51 7.857 -13.145 14.121 1.00 0.00 H new ATOM 0 HA3 GLY A 51 8.608 -14.694 13.791 1.00 0.00 H new ATOM 670 N GLN A 52 5.445 -14.529 13.046 1.00 0.00 N ATOM 671 CA GLN A 52 4.469 -14.716 11.979 1.00 0.00 C ATOM 672 C GLN A 52 3.356 -13.678 12.068 1.00 0.00 C ATOM 673 O GLN A 52 3.395 -12.783 12.913 1.00 0.00 O ATOM 674 CB GLN A 52 3.874 -16.123 12.043 1.00 0.00 C ATOM 675 CG GLN A 52 3.733 -16.784 10.683 1.00 0.00 C ATOM 676 CD GLN A 52 4.625 -18.001 10.533 1.00 0.00 C ATOM 677 OE1 GLN A 52 5.729 -17.913 9.994 1.00 0.00 O ATOM 678 NE2 GLN A 52 4.149 -19.146 11.006 1.00 0.00 N ATOM 0 H GLN A 52 5.046 -14.513 13.985 1.00 0.00 H new ATOM 0 HA GLN A 52 4.984 -14.589 11.027 1.00 0.00 H new ATOM 0 HB2 GLN A 52 4.504 -16.747 12.678 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.894 -16.073 12.517 1.00 0.00 H new ATOM 0 HG2 GLN A 52 2.694 -17.078 10.532 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.976 -16.061 9.904 1.00 0.00 H new ATOM 0 HE21 GLN A 52 3.229 -19.173 11.445 1.00 0.00 H new ATOM 0 HE22 GLN A 52 4.703 -19.999 10.930 1.00 0.00 H new ATOM 687 N CYS A 53 2.367 -13.803 11.190 1.00 0.00 N ATOM 688 CA CYS A 53 1.243 -12.875 11.167 1.00 0.00 C ATOM 689 C CYS A 53 -0.020 -13.533 11.708 1.00 0.00 C ATOM 690 O CYS A 53 -0.355 -14.659 11.341 1.00 0.00 O ATOM 691 CB CYS A 53 0.998 -12.367 9.745 1.00 0.00 C ATOM 692 SG CYS A 53 2.205 -12.967 8.520 1.00 0.00 S ATOM 0 H CYS A 53 2.321 -14.538 10.485 1.00 0.00 H new ATOM 0 HA CYS A 53 1.493 -12.030 11.808 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -0.002 -12.667 9.431 1.00 0.00 H new ATOM 0 HB3 CYS A 53 1.016 -11.277 9.752 1.00 0.00 H new ATOM 697 N GLN A 54 -0.714 -12.817 12.584 1.00 0.00 N ATOM 698 CA GLN A 54 -1.943 -13.318 13.185 1.00 0.00 C ATOM 699 C GLN A 54 -3.030 -12.245 13.139 1.00 0.00 C ATOM 700 O GLN A 54 -2.729 -11.053 13.112 1.00 0.00 O ATOM 701 CB GLN A 54 -1.672 -13.764 14.629 1.00 0.00 C ATOM 702 CG GLN A 54 -2.854 -13.594 15.571 1.00 0.00 C ATOM 703 CD GLN A 54 -3.823 -14.759 15.512 1.00 0.00 C ATOM 704 OE1 GLN A 54 -4.937 -14.630 15.007 1.00 0.00 O ATOM 705 NE2 GLN A 54 -3.402 -15.908 16.030 1.00 0.00 N ATOM 0 H GLN A 54 -0.445 -11.884 12.895 1.00 0.00 H new ATOM 0 HA GLN A 54 -2.295 -14.179 12.617 1.00 0.00 H new ATOM 0 HB2 GLN A 54 -1.376 -14.813 14.623 1.00 0.00 H new ATOM 0 HB3 GLN A 54 -0.827 -13.196 15.019 1.00 0.00 H new ATOM 0 HG2 GLN A 54 -2.487 -13.484 16.591 1.00 0.00 H new ATOM 0 HG3 GLN A 54 -3.383 -12.674 15.321 1.00 0.00 H new ATOM 0 HE21 GLN A 54 -2.470 -15.972 16.439 1.00 0.00 H new ATOM 0 HE22 GLN A 54 -4.011 -16.726 16.018 1.00 0.00 H new ATOM 714 N LYS A 55 -4.290 -12.681 13.125 1.00 0.00 N ATOM 715 CA LYS A 55 -5.427 -11.764 13.079 1.00 0.00 C ATOM 716 C LYS A 55 -5.219 -10.573 14.011 1.00 0.00 C ATOM 717 O LYS A 55 -4.640 -10.713 15.089 1.00 0.00 O ATOM 718 CB LYS A 55 -6.715 -12.499 13.458 1.00 0.00 C ATOM 719 CG LYS A 55 -7.436 -13.117 12.272 1.00 0.00 C ATOM 720 CD LYS A 55 -8.174 -12.065 11.461 1.00 0.00 C ATOM 721 CE LYS A 55 -8.403 -12.522 10.030 1.00 0.00 C ATOM 722 NZ LYS A 55 -9.318 -13.694 9.959 1.00 0.00 N ATOM 0 H LYS A 55 -4.548 -13.667 13.145 1.00 0.00 H new ATOM 0 HA LYS A 55 -5.510 -11.389 12.059 1.00 0.00 H new ATOM 0 HB2 LYS A 55 -6.477 -13.283 14.177 1.00 0.00 H new ATOM 0 HB3 LYS A 55 -7.387 -11.802 13.958 1.00 0.00 H new ATOM 0 HG2 LYS A 55 -6.717 -13.631 11.635 1.00 0.00 H new ATOM 0 HG3 LYS A 55 -8.143 -13.868 12.625 1.00 0.00 H new ATOM 0 HD2 LYS A 55 -9.133 -11.848 11.932 1.00 0.00 H new ATOM 0 HD3 LYS A 55 -7.602 -11.137 11.460 1.00 0.00 H new ATOM 0 HE2 LYS A 55 -8.821 -11.700 9.449 1.00 0.00 H new ATOM 0 HE3 LYS A 55 -7.447 -12.780 9.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 -9.461 -13.963 8.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 -8.900 -14.493 10.477 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 -10.234 -13.446 10.385 1.00 0.00 H new TER 736 LYS A 55