USER MOD reduce.3.24.130724 H: found=0, std=0, add=357, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 357 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 26 SER OG : rot 28:sc= 0.396 USER MOD Set 1.2: A 49 THR OG1 : rot 180:sc= -2.78! USER MOD Set 1.3: A 51 SER OG : rot -179:sc= -0.995! USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 THR OG1 : rot -40:sc= -0.286! USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 ASN : amide:sc= -0.268 K(o=-0.27,f=-2.3!) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 170:sc= 0.0884 USER MOD Single : A 31 TYR OH : rot 130:sc= 0 USER MOD Single : A 33 ASN : amide:sc= -2.68 K(o=-2.7,f=-8.8!) USER MOD Single : A 34 LYS NZ :NH3+ -158:sc= 0.184 (180deg=0.0604) USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0.095) USER MOD Single : A 44 SER OG : rot 81:sc= 0.772 USER MOD Single : A 45 ASN : amide:sc= -1.53 K(o=-1.5,f=0.23) USER MOD Single : A 47 THR OG1 : rot 93:sc= 0.252 USER MOD Single : A 52 HIS : no HD1:sc= -0.701 K(o=-0.7,f=-1.2) USER MOD Single : A 55 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0703) USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 5 4.298 4.599 -9.092 1.00 0.00 N ATOM 30 CA SER A 5 3.091 4.440 -9.951 1.00 0.00 C ATOM 31 C SER A 5 2.047 3.610 -9.205 1.00 0.00 C ATOM 32 O SER A 5 2.258 2.451 -8.908 1.00 0.00 O ATOM 33 CB SER A 5 3.477 3.728 -11.247 1.00 0.00 C ATOM 34 OG SER A 5 2.304 3.217 -11.867 1.00 0.00 O ATOM 0 HA SER A 5 2.678 5.421 -10.187 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.986 4.420 -11.918 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.174 2.917 -11.037 1.00 0.00 H new ATOM 0 HG SER A 5 2.546 2.761 -12.700 1.00 0.00 H new ATOM 40 N VAL A 6 0.923 4.195 -8.895 1.00 0.00 N ATOM 41 CA VAL A 6 -0.131 3.439 -8.164 1.00 0.00 C ATOM 42 C VAL A 6 -1.506 3.802 -8.725 1.00 0.00 C ATOM 43 O VAL A 6 -2.198 4.650 -8.197 1.00 0.00 O ATOM 44 CB VAL A 6 -0.075 3.798 -6.679 1.00 0.00 C ATOM 45 CG1 VAL A 6 -0.216 5.313 -6.516 1.00 0.00 C ATOM 46 CG2 VAL A 6 -1.219 3.097 -5.941 1.00 0.00 C ATOM 0 H VAL A 6 0.689 5.163 -9.116 1.00 0.00 H new ATOM 0 HA VAL A 6 0.038 2.369 -8.288 1.00 0.00 H new ATOM 0 HB VAL A 6 0.879 3.474 -6.262 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -0.176 5.570 -5.458 1.00 0.00 H new ATOM 0 HG12 VAL A 6 0.598 5.813 -7.042 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -1.170 5.637 -6.932 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -1.180 3.353 -4.882 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -2.173 3.421 -6.357 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -1.120 2.018 -6.058 1.00 0.00 H new ATOM 56 N ASP A 7 -1.913 3.162 -9.786 1.00 0.00 N ATOM 57 CA ASP A 7 -3.249 3.466 -10.372 1.00 0.00 C ATOM 58 C ASP A 7 -4.273 2.473 -9.821 1.00 0.00 C ATOM 59 O ASP A 7 -4.519 1.434 -10.401 1.00 0.00 O ATOM 60 CB ASP A 7 -3.183 3.337 -11.896 1.00 0.00 C ATOM 61 CG ASP A 7 -2.519 2.011 -12.269 1.00 0.00 C ATOM 62 OD1 ASP A 7 -3.216 1.010 -12.302 1.00 0.00 O ATOM 63 OD2 ASP A 7 -1.325 2.018 -12.518 1.00 0.00 O ATOM 0 H ASP A 7 -1.379 2.442 -10.273 1.00 0.00 H new ATOM 0 HA ASP A 7 -3.542 4.483 -10.110 1.00 0.00 H new ATOM 0 HB2 ASP A 7 -4.186 3.385 -12.319 1.00 0.00 H new ATOM 0 HB3 ASP A 7 -2.619 4.169 -12.318 1.00 0.00 H new ATOM 68 N CYS A 8 -4.869 2.778 -8.700 1.00 0.00 N ATOM 69 CA CYS A 8 -5.869 1.842 -8.113 1.00 0.00 C ATOM 70 C CYS A 8 -7.117 2.614 -7.682 1.00 0.00 C ATOM 71 O CYS A 8 -7.552 2.522 -6.549 1.00 0.00 O ATOM 72 CB CYS A 8 -5.262 1.149 -6.892 1.00 0.00 C ATOM 73 SG CYS A 8 -3.933 0.041 -7.422 1.00 0.00 S ATOM 0 H CYS A 8 -4.707 3.632 -8.167 1.00 0.00 H new ATOM 0 HA CYS A 8 -6.144 1.100 -8.862 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.874 1.892 -6.195 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -6.030 0.585 -6.362 1.00 0.00 H new ATOM 78 N SER A 9 -7.715 3.359 -8.574 1.00 0.00 N ATOM 79 CA SER A 9 -8.943 4.122 -8.205 1.00 0.00 C ATOM 80 C SER A 9 -10.168 3.200 -8.235 1.00 0.00 C ATOM 81 O SER A 9 -11.290 3.648 -8.367 1.00 0.00 O ATOM 82 CB SER A 9 -9.144 5.275 -9.190 1.00 0.00 C ATOM 83 OG SER A 9 -9.313 4.751 -10.500 1.00 0.00 O ATOM 0 H SER A 9 -7.407 3.472 -9.540 1.00 0.00 H new ATOM 0 HA SER A 9 -8.824 4.519 -7.197 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.017 5.863 -8.906 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.285 5.946 -9.162 1.00 0.00 H new ATOM 0 HG SER A 9 -9.444 5.488 -11.133 1.00 0.00 H new ATOM 89 N GLU A 10 -9.960 1.920 -8.103 1.00 0.00 N ATOM 90 CA GLU A 10 -11.099 0.965 -8.111 1.00 0.00 C ATOM 91 C GLU A 10 -10.620 -0.360 -7.521 1.00 0.00 C ATOM 92 O GLU A 10 -11.137 -1.414 -7.837 1.00 0.00 O ATOM 93 CB GLU A 10 -11.578 0.743 -9.548 1.00 0.00 C ATOM 94 CG GLU A 10 -12.885 1.505 -9.772 1.00 0.00 C ATOM 95 CD GLU A 10 -13.947 1.004 -8.791 1.00 0.00 C ATOM 96 OE1 GLU A 10 -14.217 -0.185 -8.798 1.00 0.00 O ATOM 97 OE2 GLU A 10 -14.472 1.819 -8.050 1.00 0.00 O ATOM 0 H GLU A 10 -9.041 1.492 -7.989 1.00 0.00 H new ATOM 0 HA GLU A 10 -11.925 1.363 -7.522 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -10.820 1.085 -10.253 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.728 -0.321 -9.733 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -12.723 2.574 -9.633 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -13.228 1.365 -10.797 1.00 0.00 H new ATOM 104 N TYR A 11 -9.626 -0.316 -6.669 1.00 0.00 N ATOM 105 CA TYR A 11 -9.108 -1.580 -6.067 1.00 0.00 C ATOM 106 C TYR A 11 -9.165 -1.509 -4.535 1.00 0.00 C ATOM 107 O TYR A 11 -8.139 -1.513 -3.882 1.00 0.00 O ATOM 108 CB TYR A 11 -7.658 -1.790 -6.506 1.00 0.00 C ATOM 109 CG TYR A 11 -7.559 -3.044 -7.342 1.00 0.00 C ATOM 110 CD1 TYR A 11 -7.966 -3.026 -8.681 1.00 0.00 C ATOM 111 CD2 TYR A 11 -7.060 -4.223 -6.777 1.00 0.00 C ATOM 112 CE1 TYR A 11 -7.873 -4.189 -9.456 1.00 0.00 C ATOM 113 CE2 TYR A 11 -6.967 -5.385 -7.551 1.00 0.00 C ATOM 114 CZ TYR A 11 -7.373 -5.368 -8.891 1.00 0.00 C ATOM 115 OH TYR A 11 -7.280 -6.513 -9.653 1.00 0.00 O ATOM 0 H TYR A 11 -9.154 0.536 -6.366 1.00 0.00 H new ATOM 0 HA TYR A 11 -9.728 -2.410 -6.405 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -7.313 -0.930 -7.080 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -7.011 -1.871 -5.633 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -8.352 -2.116 -9.116 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -6.747 -4.236 -5.744 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -8.187 -4.176 -10.489 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -6.582 -6.295 -7.115 1.00 0.00 H new ATOM 0 HH TYR A 11 -6.912 -7.240 -9.108 1.00 0.00 H new ATOM 125 N PRO A 12 -10.362 -1.466 -4.006 1.00 0.00 N ATOM 126 CA PRO A 12 -10.583 -1.416 -2.549 1.00 0.00 C ATOM 127 C PRO A 12 -10.391 -2.811 -1.942 1.00 0.00 C ATOM 128 O PRO A 12 -11.224 -3.681 -2.095 1.00 0.00 O ATOM 129 CB PRO A 12 -12.042 -0.974 -2.421 1.00 0.00 C ATOM 130 CG PRO A 12 -12.724 -1.348 -3.759 1.00 0.00 C ATOM 131 CD PRO A 12 -11.602 -1.459 -4.806 1.00 0.00 C ATOM 0 HA PRO A 12 -9.893 -0.750 -2.032 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -12.528 -1.473 -1.583 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.109 0.098 -2.236 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -13.265 -2.290 -3.669 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -13.451 -0.590 -4.049 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -11.699 -2.368 -5.399 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.622 -0.621 -5.502 1.00 0.00 H new ATOM 139 N LYS A 13 -9.304 -3.029 -1.259 1.00 0.00 N ATOM 140 CA LYS A 13 -9.066 -4.368 -0.651 1.00 0.00 C ATOM 141 C LYS A 13 -7.924 -4.264 0.360 1.00 0.00 C ATOM 142 O LYS A 13 -6.763 -4.327 0.010 1.00 0.00 O ATOM 143 CB LYS A 13 -8.695 -5.366 -1.749 1.00 0.00 C ATOM 144 CG LYS A 13 -9.625 -6.580 -1.677 1.00 0.00 C ATOM 145 CD LYS A 13 -8.840 -7.844 -2.027 1.00 0.00 C ATOM 146 CE LYS A 13 -9.491 -9.055 -1.355 1.00 0.00 C ATOM 147 NZ LYS A 13 -10.233 -9.849 -2.373 1.00 0.00 N ATOM 0 H LYS A 13 -8.570 -2.340 -1.095 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.969 -4.710 -0.145 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.775 -4.892 -2.727 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.658 -5.682 -1.632 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.049 -6.668 -0.677 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -10.459 -6.454 -2.367 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.818 -7.983 -3.108 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.806 -7.745 -1.698 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.730 -9.674 -0.880 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -10.171 -8.726 -0.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.675 -10.672 -1.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -10.969 -9.256 -2.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.573 -10.174 -3.108 1.00 0.00 H new ATOM 161 N CYS A 14 -8.247 -4.093 1.611 1.00 0.00 N ATOM 162 CA CYS A 14 -7.183 -3.974 2.646 1.00 0.00 C ATOM 163 C CYS A 14 -6.848 -5.356 3.210 1.00 0.00 C ATOM 164 O CYS A 14 -6.517 -5.499 4.371 1.00 0.00 O ATOM 165 CB CYS A 14 -7.677 -3.063 3.770 1.00 0.00 C ATOM 166 SG CYS A 14 -7.799 -1.367 3.151 1.00 0.00 S ATOM 0 H CYS A 14 -9.203 -4.030 1.962 1.00 0.00 H new ATOM 0 HA CYS A 14 -6.285 -3.549 2.198 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.649 -3.403 4.129 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -6.992 -3.105 4.617 1.00 0.00 H new ATOM 171 N ALA A 15 -6.926 -6.375 2.399 1.00 0.00 N ATOM 172 CA ALA A 15 -6.608 -7.745 2.890 1.00 0.00 C ATOM 173 C ALA A 15 -6.000 -8.568 1.751 1.00 0.00 C ATOM 174 O ALA A 15 -6.625 -9.465 1.221 1.00 0.00 O ATOM 175 CB ALA A 15 -7.890 -8.422 3.381 1.00 0.00 C ATOM 0 H ALA A 15 -7.196 -6.318 1.417 1.00 0.00 H new ATOM 0 HA ALA A 15 -5.894 -7.679 3.711 1.00 0.00 H new ATOM 0 HB1 ALA A 15 -7.657 -9.424 3.740 1.00 0.00 H new ATOM 0 HB2 ALA A 15 -8.323 -7.837 4.193 1.00 0.00 H new ATOM 0 HB3 ALA A 15 -8.604 -8.487 2.560 1.00 0.00 H new ATOM 181 N CYS A 16 -4.788 -8.271 1.367 1.00 0.00 N ATOM 182 CA CYS A 16 -4.150 -9.040 0.260 1.00 0.00 C ATOM 183 C CYS A 16 -2.902 -9.759 0.774 1.00 0.00 C ATOM 184 O CYS A 16 -2.242 -9.308 1.690 1.00 0.00 O ATOM 185 CB CYS A 16 -3.750 -8.088 -0.865 1.00 0.00 C ATOM 186 SG CYS A 16 -5.120 -6.963 -1.221 1.00 0.00 S ATOM 0 H CYS A 16 -4.213 -7.531 1.771 1.00 0.00 H new ATOM 0 HA CYS A 16 -4.863 -9.774 -0.115 1.00 0.00 H new ATOM 0 HB2 CYS A 16 -2.865 -7.520 -0.578 1.00 0.00 H new ATOM 0 HB3 CYS A 16 -3.489 -8.654 -1.759 1.00 0.00 H new ATOM 191 N THR A 17 -2.574 -10.873 0.183 1.00 0.00 N ATOM 192 CA THR A 17 -1.366 -11.632 0.619 1.00 0.00 C ATOM 193 C THR A 17 -0.949 -12.594 -0.495 1.00 0.00 C ATOM 194 O THR A 17 -0.373 -13.636 -0.248 1.00 0.00 O ATOM 195 CB THR A 17 -1.692 -12.428 1.886 1.00 0.00 C ATOM 196 OG1 THR A 17 -2.606 -11.688 2.684 1.00 0.00 O ATOM 197 CG2 THR A 17 -0.408 -12.680 2.679 1.00 0.00 C ATOM 0 H THR A 17 -3.093 -11.294 -0.588 1.00 0.00 H new ATOM 0 HA THR A 17 -0.552 -10.938 0.829 1.00 0.00 H new ATOM 0 HB THR A 17 -2.138 -13.384 1.611 1.00 0.00 H new ATOM 0 HG1 THR A 17 -2.358 -10.740 2.672 1.00 0.00 H new ATOM 0 HG21 THR A 17 -0.642 -13.247 3.580 1.00 0.00 H new ATOM 0 HG22 THR A 17 0.293 -13.247 2.066 1.00 0.00 H new ATOM 0 HG23 THR A 17 0.041 -11.726 2.956 1.00 0.00 H new ATOM 205 N MET A 18 -1.243 -12.255 -1.721 1.00 0.00 N ATOM 206 CA MET A 18 -0.873 -13.152 -2.853 1.00 0.00 C ATOM 207 C MET A 18 0.587 -12.921 -3.244 1.00 0.00 C ATOM 208 O MET A 18 1.442 -13.751 -3.008 1.00 0.00 O ATOM 209 CB MET A 18 -1.777 -12.858 -4.053 1.00 0.00 C ATOM 210 CG MET A 18 -3.181 -12.501 -3.562 1.00 0.00 C ATOM 211 SD MET A 18 -4.404 -13.036 -4.785 1.00 0.00 S ATOM 212 CE MET A 18 -4.911 -14.562 -3.952 1.00 0.00 C ATOM 0 H MET A 18 -1.723 -11.396 -1.988 1.00 0.00 H new ATOM 0 HA MET A 18 -1.001 -14.190 -2.545 1.00 0.00 H new ATOM 0 HB2 MET A 18 -1.365 -12.036 -4.638 1.00 0.00 H new ATOM 0 HB3 MET A 18 -1.820 -13.727 -4.710 1.00 0.00 H new ATOM 0 HG2 MET A 18 -3.376 -12.982 -2.603 1.00 0.00 H new ATOM 0 HG3 MET A 18 -3.259 -11.426 -3.401 1.00 0.00 H new ATOM 0 HE1 MET A 18 -5.676 -15.064 -4.545 1.00 0.00 H new ATOM 0 HE2 MET A 18 -4.049 -15.220 -3.841 1.00 0.00 H new ATOM 0 HE3 MET A 18 -5.314 -14.323 -2.968 1.00 0.00 H new ATOM 222 N GLU A 19 0.879 -11.805 -3.848 1.00 0.00 N ATOM 223 CA GLU A 19 2.283 -11.528 -4.264 1.00 0.00 C ATOM 224 C GLU A 19 3.076 -10.970 -3.080 1.00 0.00 C ATOM 225 O GLU A 19 2.529 -10.348 -2.190 1.00 0.00 O ATOM 226 CB GLU A 19 2.290 -10.511 -5.411 1.00 0.00 C ATOM 227 CG GLU A 19 1.923 -9.118 -4.883 1.00 0.00 C ATOM 228 CD GLU A 19 0.570 -8.695 -5.460 1.00 0.00 C ATOM 229 OE1 GLU A 19 -0.215 -9.571 -5.781 1.00 0.00 O ATOM 230 OE2 GLU A 19 0.342 -7.501 -5.569 1.00 0.00 O ATOM 0 H GLU A 19 0.207 -11.071 -4.072 1.00 0.00 H new ATOM 0 HA GLU A 19 2.745 -12.456 -4.600 1.00 0.00 H new ATOM 0 HB2 GLU A 19 3.275 -10.484 -5.877 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.581 -10.815 -6.181 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.878 -9.130 -3.794 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.691 -8.397 -5.163 1.00 0.00 H new ATOM 237 N TYR A 20 4.364 -11.179 -3.069 1.00 0.00 N ATOM 238 CA TYR A 20 5.197 -10.652 -1.951 1.00 0.00 C ATOM 239 C TYR A 20 5.871 -9.356 -2.399 1.00 0.00 C ATOM 240 O TYR A 20 6.729 -9.354 -3.258 1.00 0.00 O ATOM 241 CB TYR A 20 6.270 -11.671 -1.581 1.00 0.00 C ATOM 242 CG TYR A 20 6.606 -11.543 -0.115 1.00 0.00 C ATOM 243 CD1 TYR A 20 5.669 -11.920 0.855 1.00 0.00 C ATOM 244 CD2 TYR A 20 7.856 -11.046 0.276 1.00 0.00 C ATOM 245 CE1 TYR A 20 5.981 -11.801 2.214 1.00 0.00 C ATOM 246 CE2 TYR A 20 8.168 -10.927 1.635 1.00 0.00 C ATOM 247 CZ TYR A 20 7.231 -11.304 2.604 1.00 0.00 C ATOM 248 OH TYR A 20 7.539 -11.185 3.945 1.00 0.00 O ATOM 0 H TYR A 20 4.876 -11.692 -3.786 1.00 0.00 H new ATOM 0 HA TYR A 20 4.563 -10.464 -1.084 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.918 -12.680 -1.797 1.00 0.00 H new ATOM 0 HB3 TYR A 20 7.163 -11.509 -2.185 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.705 -12.303 0.554 1.00 0.00 H new ATOM 0 HD2 TYR A 20 8.579 -10.755 -0.471 1.00 0.00 H new ATOM 0 HE1 TYR A 20 5.258 -12.092 2.962 1.00 0.00 H new ATOM 0 HE2 TYR A 20 9.132 -10.544 1.936 1.00 0.00 H new ATOM 0 HH TYR A 20 8.445 -10.825 4.042 1.00 0.00 H new ATOM 258 N ARG A 21 5.485 -8.256 -1.824 1.00 0.00 N ATOM 259 CA ARG A 21 6.091 -6.953 -2.211 1.00 0.00 C ATOM 260 C ARG A 21 6.036 -5.986 -1.024 1.00 0.00 C ATOM 261 O ARG A 21 5.039 -5.325 -0.811 1.00 0.00 O ATOM 262 CB ARG A 21 5.303 -6.359 -3.381 1.00 0.00 C ATOM 263 CG ARG A 21 6.118 -5.243 -4.035 1.00 0.00 C ATOM 264 CD ARG A 21 7.448 -5.809 -4.535 1.00 0.00 C ATOM 265 NE ARG A 21 7.211 -7.137 -5.165 1.00 0.00 N ATOM 266 CZ ARG A 21 7.656 -7.378 -6.368 1.00 0.00 C ATOM 267 NH1 ARG A 21 7.414 -6.537 -7.335 1.00 0.00 N ATOM 268 NH2 ARG A 21 8.347 -8.460 -6.602 1.00 0.00 N ATOM 0 H ARG A 21 4.771 -8.201 -1.098 1.00 0.00 H new ATOM 0 HA ARG A 21 7.129 -7.109 -2.504 1.00 0.00 H new ATOM 0 HB2 ARG A 21 5.078 -7.135 -4.112 1.00 0.00 H new ATOM 0 HB3 ARG A 21 4.349 -5.967 -3.028 1.00 0.00 H new ATOM 0 HG2 ARG A 21 5.560 -4.809 -4.865 1.00 0.00 H new ATOM 0 HG3 ARG A 21 6.298 -4.442 -3.318 1.00 0.00 H new ATOM 0 HD2 ARG A 21 7.899 -5.127 -5.256 1.00 0.00 H new ATOM 0 HD3 ARG A 21 8.150 -5.907 -3.706 1.00 0.00 H new ATOM 0 HE ARG A 21 6.701 -7.859 -4.656 1.00 0.00 H new ATOM 0 HH11 ARG A 21 6.876 -5.690 -7.151 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.762 -6.726 -8.275 1.00 0.00 H new ATOM 0 HH21 ARG A 21 8.539 -9.116 -5.845 1.00 0.00 H new ATOM 0 HH22 ARG A 21 8.695 -8.649 -7.542 1.00 0.00 H new ATOM 282 N PRO A 22 7.117 -5.922 -0.289 1.00 0.00 N ATOM 283 CA PRO A 22 7.228 -5.034 0.879 1.00 0.00 C ATOM 284 C PRO A 22 7.444 -3.592 0.416 1.00 0.00 C ATOM 285 O PRO A 22 8.513 -3.225 -0.028 1.00 0.00 O ATOM 286 CB PRO A 22 8.455 -5.568 1.625 1.00 0.00 C ATOM 287 CG PRO A 22 9.292 -6.347 0.582 1.00 0.00 C ATOM 288 CD PRO A 22 8.329 -6.724 -0.559 1.00 0.00 C ATOM 0 HA PRO A 22 6.336 -5.024 1.506 1.00 0.00 H new ATOM 0 HB2 PRO A 22 9.034 -4.751 2.056 1.00 0.00 H new ATOM 0 HB3 PRO A 22 8.157 -6.217 2.448 1.00 0.00 H new ATOM 0 HG2 PRO A 22 10.114 -5.736 0.210 1.00 0.00 H new ATOM 0 HG3 PRO A 22 9.734 -7.239 1.027 1.00 0.00 H new ATOM 0 HD2 PRO A 22 8.754 -6.487 -1.534 1.00 0.00 H new ATOM 0 HD3 PRO A 22 8.109 -7.792 -0.558 1.00 0.00 H new ATOM 296 N LEU A 23 6.432 -2.775 0.503 1.00 0.00 N ATOM 297 CA LEU A 23 6.576 -1.363 0.052 1.00 0.00 C ATOM 298 C LEU A 23 6.673 -0.432 1.261 1.00 0.00 C ATOM 299 O LEU A 23 5.919 -0.543 2.206 1.00 0.00 O ATOM 300 CB LEU A 23 5.357 -0.973 -0.785 1.00 0.00 C ATOM 301 CG LEU A 23 5.420 -1.674 -2.142 1.00 0.00 C ATOM 302 CD1 LEU A 23 4.059 -1.568 -2.834 1.00 0.00 C ATOM 303 CD2 LEU A 23 6.485 -1.004 -3.010 1.00 0.00 C ATOM 0 H LEU A 23 5.512 -3.024 0.867 1.00 0.00 H new ATOM 0 HA LEU A 23 7.483 -1.271 -0.545 1.00 0.00 H new ATOM 0 HB2 LEU A 23 4.441 -1.251 -0.263 1.00 0.00 H new ATOM 0 HB3 LEU A 23 5.329 0.108 -0.924 1.00 0.00 H new ATOM 0 HG LEU A 23 5.674 -2.724 -1.998 1.00 0.00 H new ATOM 0 HD11 LEU A 23 4.103 -2.068 -3.802 1.00 0.00 H new ATOM 0 HD12 LEU A 23 3.298 -2.043 -2.215 1.00 0.00 H new ATOM 0 HD13 LEU A 23 3.805 -0.518 -2.979 1.00 0.00 H new ATOM 0 HD21 LEU A 23 6.532 -1.502 -3.978 1.00 0.00 H new ATOM 0 HD22 LEU A 23 6.229 0.046 -3.154 1.00 0.00 H new ATOM 0 HD23 LEU A 23 7.455 -1.077 -2.517 1.00 0.00 H new ATOM 315 N CYS A 24 7.588 0.497 1.227 1.00 0.00 N ATOM 316 CA CYS A 24 7.728 1.451 2.362 1.00 0.00 C ATOM 317 C CYS A 24 6.980 2.740 2.010 1.00 0.00 C ATOM 318 O CYS A 24 7.569 3.723 1.607 1.00 0.00 O ATOM 319 CB CYS A 24 9.212 1.756 2.591 1.00 0.00 C ATOM 320 SG CYS A 24 9.378 3.036 3.859 1.00 0.00 S ATOM 0 H CYS A 24 8.246 0.637 0.460 1.00 0.00 H new ATOM 0 HA CYS A 24 7.311 1.019 3.272 1.00 0.00 H new ATOM 0 HB2 CYS A 24 9.736 0.852 2.901 1.00 0.00 H new ATOM 0 HB3 CYS A 24 9.673 2.089 1.661 1.00 0.00 H new ATOM 325 N GLY A 25 5.680 2.733 2.147 1.00 0.00 N ATOM 326 CA GLY A 25 4.881 3.946 1.807 1.00 0.00 C ATOM 327 C GLY A 25 5.560 5.196 2.365 1.00 0.00 C ATOM 328 O GLY A 25 6.211 5.153 3.389 1.00 0.00 O ATOM 0 H GLY A 25 5.136 1.937 2.481 1.00 0.00 H new ATOM 0 HA2 GLY A 25 4.777 4.031 0.725 1.00 0.00 H new ATOM 0 HA3 GLY A 25 3.875 3.855 2.217 1.00 0.00 H new ATOM 332 N SER A 26 5.402 6.314 1.699 1.00 0.00 N ATOM 333 CA SER A 26 6.026 7.580 2.183 1.00 0.00 C ATOM 334 C SER A 26 5.685 7.798 3.659 1.00 0.00 C ATOM 335 O SER A 26 6.345 8.544 4.355 1.00 0.00 O ATOM 336 CB SER A 26 5.494 8.755 1.361 1.00 0.00 C ATOM 337 OG SER A 26 6.504 9.749 1.253 1.00 0.00 O ATOM 0 H SER A 26 4.864 6.402 0.837 1.00 0.00 H new ATOM 0 HA SER A 26 7.108 7.512 2.071 1.00 0.00 H new ATOM 0 HB2 SER A 26 5.196 8.414 0.370 1.00 0.00 H new ATOM 0 HB3 SER A 26 4.606 9.173 1.835 1.00 0.00 H new ATOM 0 HG SER A 26 7.386 9.326 1.311 1.00 0.00 H new ATOM 343 N ASP A 27 4.661 7.148 4.145 1.00 0.00 N ATOM 344 CA ASP A 27 4.281 7.312 5.578 1.00 0.00 C ATOM 345 C ASP A 27 5.056 6.304 6.430 1.00 0.00 C ATOM 346 O ASP A 27 4.621 5.904 7.491 1.00 0.00 O ATOM 347 CB ASP A 27 2.778 7.072 5.734 1.00 0.00 C ATOM 348 CG ASP A 27 2.451 5.611 5.417 1.00 0.00 C ATOM 349 OD1 ASP A 27 3.107 5.050 4.556 1.00 0.00 O ATOM 350 OD2 ASP A 27 1.546 5.079 6.039 1.00 0.00 O ATOM 0 H ASP A 27 4.071 6.510 3.611 1.00 0.00 H new ATOM 0 HA ASP A 27 4.523 8.322 5.908 1.00 0.00 H new ATOM 0 HB2 ASP A 27 2.466 7.312 6.750 1.00 0.00 H new ATOM 0 HB3 ASP A 27 2.224 7.732 5.066 1.00 0.00 H new ATOM 355 N ASN A 28 6.205 5.895 5.968 1.00 0.00 N ATOM 356 CA ASN A 28 7.026 4.919 6.737 1.00 0.00 C ATOM 357 C ASN A 28 6.192 3.679 7.061 1.00 0.00 C ATOM 358 O ASN A 28 6.290 3.120 8.136 1.00 0.00 O ATOM 359 CB ASN A 28 7.500 5.568 8.039 1.00 0.00 C ATOM 360 CG ASN A 28 8.813 4.920 8.485 1.00 0.00 C ATOM 361 OD1 ASN A 28 9.591 4.472 7.667 1.00 0.00 O ATOM 362 ND2 ASN A 28 9.093 4.853 9.758 1.00 0.00 N ATOM 0 H ASN A 28 6.613 6.198 5.084 1.00 0.00 H new ATOM 0 HA ASN A 28 7.888 4.625 6.138 1.00 0.00 H new ATOM 0 HB2 ASN A 28 7.642 6.639 7.893 1.00 0.00 H new ATOM 0 HB3 ASN A 28 6.742 5.449 8.814 1.00 0.00 H new ATOM 0 HD21 ASN A 28 9.966 4.424 10.066 1.00 0.00 H new ATOM 0 HD22 ASN A 28 8.439 5.229 10.444 1.00 0.00 H new ATOM 369 N LYS A 29 5.370 3.240 6.147 1.00 0.00 N ATOM 370 CA LYS A 29 4.540 2.031 6.428 1.00 0.00 C ATOM 371 C LYS A 29 5.013 0.855 5.570 1.00 0.00 C ATOM 372 O LYS A 29 5.379 1.015 4.423 1.00 0.00 O ATOM 373 CB LYS A 29 3.073 2.327 6.117 1.00 0.00 C ATOM 374 CG LYS A 29 2.325 2.608 7.421 1.00 0.00 C ATOM 375 CD LYS A 29 1.655 1.322 7.911 1.00 0.00 C ATOM 376 CE LYS A 29 0.788 1.629 9.134 1.00 0.00 C ATOM 377 NZ LYS A 29 -0.651 1.558 8.751 1.00 0.00 N ATOM 0 H LYS A 29 5.237 3.660 5.227 1.00 0.00 H new ATOM 0 HA LYS A 29 4.645 1.771 7.481 1.00 0.00 H new ATOM 0 HB2 LYS A 29 2.997 3.185 5.449 1.00 0.00 H new ATOM 0 HB3 LYS A 29 2.621 1.480 5.601 1.00 0.00 H new ATOM 0 HG2 LYS A 29 3.016 2.981 8.176 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.576 3.384 7.263 1.00 0.00 H new ATOM 0 HD2 LYS A 29 1.043 0.893 7.117 1.00 0.00 H new ATOM 0 HD3 LYS A 29 2.412 0.580 8.166 1.00 0.00 H new ATOM 0 HE2 LYS A 29 0.999 0.916 9.931 1.00 0.00 H new ATOM 0 HE3 LYS A 29 1.024 2.620 9.521 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -1.242 1.766 9.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -0.846 2.254 8.004 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -0.870 0.604 8.401 1.00 0.00 H new ATOM 391 N THR A 30 5.001 -0.329 6.123 1.00 0.00 N ATOM 392 CA THR A 30 5.439 -1.526 5.350 1.00 0.00 C ATOM 393 C THR A 30 4.204 -2.329 4.932 1.00 0.00 C ATOM 394 O THR A 30 3.532 -2.921 5.753 1.00 0.00 O ATOM 395 CB THR A 30 6.341 -2.400 6.227 1.00 0.00 C ATOM 396 OG1 THR A 30 7.420 -1.622 6.732 1.00 0.00 O ATOM 397 CG2 THR A 30 6.890 -3.562 5.398 1.00 0.00 C ATOM 0 H THR A 30 4.705 -0.518 7.081 1.00 0.00 H new ATOM 0 HA THR A 30 5.992 -1.210 4.465 1.00 0.00 H new ATOM 0 HB THR A 30 5.760 -2.793 7.062 1.00 0.00 H new ATOM 0 HG1 THR A 30 7.901 -2.134 7.415 1.00 0.00 H new ATOM 0 HG21 THR A 30 7.532 -4.183 6.023 1.00 0.00 H new ATOM 0 HG22 THR A 30 6.062 -4.161 5.019 1.00 0.00 H new ATOM 0 HG23 THR A 30 7.468 -3.171 4.561 1.00 0.00 H new ATOM 405 N TYR A 31 3.895 -2.345 3.667 1.00 0.00 N ATOM 406 CA TYR A 31 2.701 -3.095 3.203 1.00 0.00 C ATOM 407 C TYR A 31 3.117 -4.481 2.709 1.00 0.00 C ATOM 408 O TYR A 31 4.216 -4.679 2.229 1.00 0.00 O ATOM 409 CB TYR A 31 2.048 -2.321 2.062 1.00 0.00 C ATOM 410 CG TYR A 31 1.389 -1.084 2.616 1.00 0.00 C ATOM 411 CD1 TYR A 31 0.517 -1.185 3.707 1.00 0.00 C ATOM 412 CD2 TYR A 31 1.652 0.165 2.043 1.00 0.00 C ATOM 413 CE1 TYR A 31 -0.091 -0.036 4.225 1.00 0.00 C ATOM 414 CE2 TYR A 31 1.044 1.315 2.561 1.00 0.00 C ATOM 415 CZ TYR A 31 0.172 1.213 3.652 1.00 0.00 C ATOM 416 OH TYR A 31 -0.427 2.346 4.162 1.00 0.00 O ATOM 0 H TYR A 31 4.420 -1.869 2.934 1.00 0.00 H new ATOM 0 HA TYR A 31 1.997 -3.210 4.027 1.00 0.00 H new ATOM 0 HB2 TYR A 31 2.796 -2.047 1.318 1.00 0.00 H new ATOM 0 HB3 TYR A 31 1.311 -2.946 1.558 1.00 0.00 H new ATOM 0 HD1 TYR A 31 0.314 -2.149 4.149 1.00 0.00 H new ATOM 0 HD2 TYR A 31 2.324 0.242 1.201 1.00 0.00 H new ATOM 0 HE1 TYR A 31 -0.763 -0.113 5.067 1.00 0.00 H new ATOM 0 HE2 TYR A 31 1.247 2.280 2.120 1.00 0.00 H new ATOM 0 HH TYR A 31 0.254 3.033 4.319 1.00 0.00 H new ATOM 426 N GLY A 32 2.242 -5.443 2.823 1.00 0.00 N ATOM 427 CA GLY A 32 2.579 -6.816 2.360 1.00 0.00 C ATOM 428 C GLY A 32 2.707 -6.825 0.837 1.00 0.00 C ATOM 429 O GLY A 32 3.407 -7.639 0.273 1.00 0.00 O ATOM 0 H GLY A 32 1.308 -5.336 3.218 1.00 0.00 H new ATOM 0 HA2 GLY A 32 3.513 -7.146 2.816 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.806 -7.517 2.674 1.00 0.00 H new ATOM 433 N ASN A 33 2.038 -5.927 0.165 1.00 0.00 N ATOM 434 CA ASN A 33 2.133 -5.893 -1.319 1.00 0.00 C ATOM 435 C ASN A 33 1.427 -4.646 -1.852 1.00 0.00 C ATOM 436 O ASN A 33 0.722 -3.962 -1.137 1.00 0.00 O ATOM 437 CB ASN A 33 1.474 -7.145 -1.903 1.00 0.00 C ATOM 438 CG ASN A 33 0.077 -7.319 -1.302 1.00 0.00 C ATOM 439 OD1 ASN A 33 -0.565 -6.354 -0.937 1.00 0.00 O ATOM 440 ND2 ASN A 33 -0.423 -8.519 -1.181 1.00 0.00 N ATOM 0 H ASN A 33 1.432 -5.219 0.580 1.00 0.00 H new ATOM 0 HA ASN A 33 3.182 -5.865 -1.613 1.00 0.00 H new ATOM 0 HB2 ASN A 33 1.406 -7.060 -2.988 1.00 0.00 H new ATOM 0 HB3 ASN A 33 2.084 -8.022 -1.690 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -1.352 -8.646 -0.780 1.00 0.00 H new ATOM 0 HD22 ASN A 33 0.116 -9.329 -1.487 1.00 0.00 H new ATOM 447 N LYS A 34 1.619 -4.344 -3.105 1.00 0.00 N ATOM 448 CA LYS A 34 0.971 -3.143 -3.696 1.00 0.00 C ATOM 449 C LYS A 34 -0.549 -3.263 -3.581 1.00 0.00 C ATOM 450 O LYS A 34 -1.265 -2.297 -3.746 1.00 0.00 O ATOM 451 CB LYS A 34 1.363 -3.027 -5.171 1.00 0.00 C ATOM 452 CG LYS A 34 0.976 -1.642 -5.695 1.00 0.00 C ATOM 453 CD LYS A 34 2.239 -0.811 -5.931 1.00 0.00 C ATOM 454 CE LYS A 34 2.021 0.609 -5.405 1.00 0.00 C ATOM 455 NZ LYS A 34 3.073 1.509 -5.954 1.00 0.00 N ATOM 0 H LYS A 34 2.201 -4.881 -3.748 1.00 0.00 H new ATOM 0 HA LYS A 34 1.302 -2.255 -3.158 1.00 0.00 H new ATOM 0 HB2 LYS A 34 2.435 -3.185 -5.287 1.00 0.00 H new ATOM 0 HB3 LYS A 34 0.862 -3.801 -5.753 1.00 0.00 H new ATOM 0 HG2 LYS A 34 0.413 -1.738 -6.623 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.326 -1.139 -4.978 1.00 0.00 H new ATOM 0 HD2 LYS A 34 3.089 -1.271 -5.427 1.00 0.00 H new ATOM 0 HD3 LYS A 34 2.476 -0.784 -6.995 1.00 0.00 H new ATOM 0 HE2 LYS A 34 1.033 0.968 -5.694 1.00 0.00 H new ATOM 0 HE3 LYS A 34 2.055 0.614 -4.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 3.168 2.345 -5.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 3.980 1.001 -5.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 2.807 1.810 -6.913 1.00 0.00 H new ATOM 469 N CYS A 35 -1.052 -4.431 -3.288 1.00 0.00 N ATOM 470 CA CYS A 35 -2.523 -4.577 -3.153 1.00 0.00 C ATOM 471 C CYS A 35 -2.959 -3.845 -1.887 1.00 0.00 C ATOM 472 O CYS A 35 -3.999 -3.217 -1.841 1.00 0.00 O ATOM 473 CB CYS A 35 -2.887 -6.056 -3.054 1.00 0.00 C ATOM 474 SG CYS A 35 -4.689 -6.232 -3.053 1.00 0.00 S ATOM 0 H CYS A 35 -0.511 -5.282 -3.138 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.028 -4.154 -4.022 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -2.457 -6.605 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -2.468 -6.485 -2.144 1.00 0.00 H new ATOM 479 N ASN A 36 -2.150 -3.899 -0.865 1.00 0.00 N ATOM 480 CA ASN A 36 -2.489 -3.187 0.391 1.00 0.00 C ATOM 481 C ASN A 36 -2.171 -1.708 0.191 1.00 0.00 C ATOM 482 O ASN A 36 -2.773 -0.839 0.790 1.00 0.00 O ATOM 483 CB ASN A 36 -1.646 -3.747 1.537 1.00 0.00 C ATOM 484 CG ASN A 36 -2.529 -3.944 2.769 1.00 0.00 C ATOM 485 OD1 ASN A 36 -2.431 -3.205 3.728 1.00 0.00 O ATOM 486 ND2 ASN A 36 -3.397 -4.919 2.782 1.00 0.00 N ATOM 0 H ASN A 36 -1.266 -4.408 -0.849 1.00 0.00 H new ATOM 0 HA ASN A 36 -3.543 -3.318 0.635 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -1.197 -4.696 1.243 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -0.828 -3.065 1.768 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -3.993 -5.060 3.598 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -3.479 -5.539 1.977 1.00 0.00 H new ATOM 493 N PHE A 37 -1.234 -1.423 -0.673 1.00 0.00 N ATOM 494 CA PHE A 37 -0.873 -0.008 -0.948 1.00 0.00 C ATOM 495 C PHE A 37 -2.017 0.639 -1.723 1.00 0.00 C ATOM 496 O PHE A 37 -2.277 1.821 -1.605 1.00 0.00 O ATOM 497 CB PHE A 37 0.411 0.033 -1.782 1.00 0.00 C ATOM 498 CG PHE A 37 0.905 1.459 -1.877 1.00 0.00 C ATOM 499 CD1 PHE A 37 0.288 2.355 -2.756 1.00 0.00 C ATOM 500 CD2 PHE A 37 1.978 1.882 -1.082 1.00 0.00 C ATOM 501 CE1 PHE A 37 0.743 3.677 -2.841 1.00 0.00 C ATOM 502 CE2 PHE A 37 2.434 3.204 -1.169 1.00 0.00 C ATOM 503 CZ PHE A 37 1.816 4.101 -2.047 1.00 0.00 C ATOM 0 H PHE A 37 -0.702 -2.115 -1.201 1.00 0.00 H new ATOM 0 HA PHE A 37 -0.707 0.531 -0.015 1.00 0.00 H new ATOM 0 HB2 PHE A 37 1.174 -0.598 -1.326 1.00 0.00 H new ATOM 0 HB3 PHE A 37 0.223 -0.365 -2.779 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -0.539 2.028 -3.369 1.00 0.00 H new ATOM 0 HD2 PHE A 37 2.453 1.190 -0.403 1.00 0.00 H new ATOM 0 HE1 PHE A 37 0.266 4.370 -3.519 1.00 0.00 H new ATOM 0 HE2 PHE A 37 3.263 3.531 -0.558 1.00 0.00 H new ATOM 0 HZ PHE A 37 2.166 5.120 -2.112 1.00 0.00 H new ATOM 513 N CYS A 38 -2.716 -0.137 -2.506 1.00 0.00 N ATOM 514 CA CYS A 38 -3.859 0.416 -3.279 1.00 0.00 C ATOM 515 C CYS A 38 -5.074 0.513 -2.353 1.00 0.00 C ATOM 516 O CYS A 38 -5.998 1.262 -2.599 1.00 0.00 O ATOM 517 CB CYS A 38 -4.177 -0.511 -4.455 1.00 0.00 C ATOM 518 SG CYS A 38 -2.899 -0.331 -5.726 1.00 0.00 S ATOM 0 H CYS A 38 -2.542 -1.133 -2.642 1.00 0.00 H new ATOM 0 HA CYS A 38 -3.608 1.404 -3.665 1.00 0.00 H new ATOM 0 HB2 CYS A 38 -4.224 -1.545 -4.115 1.00 0.00 H new ATOM 0 HB3 CYS A 38 -5.155 -0.268 -4.870 1.00 0.00 H new ATOM 523 N CYS A 39 -5.069 -0.234 -1.281 1.00 0.00 N ATOM 524 CA CYS A 39 -6.211 -0.179 -0.327 1.00 0.00 C ATOM 525 C CYS A 39 -6.102 1.115 0.481 1.00 0.00 C ATOM 526 O CYS A 39 -7.047 1.869 0.606 1.00 0.00 O ATOM 527 CB CYS A 39 -6.173 -1.436 0.580 1.00 0.00 C ATOM 528 SG CYS A 39 -5.983 -1.010 2.342 1.00 0.00 S ATOM 0 H CYS A 39 -4.322 -0.880 -1.026 1.00 0.00 H new ATOM 0 HA CYS A 39 -7.167 -0.177 -0.851 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -7.091 -2.008 0.443 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -5.348 -2.079 0.273 1.00 0.00 H new ATOM 533 N ALA A 40 -4.948 1.376 1.021 1.00 0.00 N ATOM 534 CA ALA A 40 -4.762 2.622 1.812 1.00 0.00 C ATOM 535 C ALA A 40 -4.949 3.816 0.881 1.00 0.00 C ATOM 536 O ALA A 40 -5.325 4.893 1.296 1.00 0.00 O ATOM 537 CB ALA A 40 -3.353 2.648 2.406 1.00 0.00 C ATOM 0 H ALA A 40 -4.123 0.780 0.949 1.00 0.00 H new ATOM 0 HA ALA A 40 -5.488 2.663 2.624 1.00 0.00 H new ATOM 0 HB1 ALA A 40 -3.219 3.562 2.985 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -3.216 1.783 3.055 1.00 0.00 H new ATOM 0 HB3 ALA A 40 -2.618 2.617 1.601 1.00 0.00 H new ATOM 543 N VAL A 41 -4.692 3.622 -0.381 1.00 0.00 N ATOM 544 CA VAL A 41 -4.853 4.735 -1.356 1.00 0.00 C ATOM 545 C VAL A 41 -6.341 4.936 -1.653 1.00 0.00 C ATOM 546 O VAL A 41 -6.789 6.035 -1.918 1.00 0.00 O ATOM 547 CB VAL A 41 -4.119 4.384 -2.649 1.00 0.00 C ATOM 548 CG1 VAL A 41 -4.488 5.395 -3.734 1.00 0.00 C ATOM 549 CG2 VAL A 41 -2.609 4.428 -2.402 1.00 0.00 C ATOM 0 H VAL A 41 -4.376 2.738 -0.781 1.00 0.00 H new ATOM 0 HA VAL A 41 -4.437 5.652 -0.938 1.00 0.00 H new ATOM 0 HB VAL A 41 -4.407 3.384 -2.973 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -3.965 5.145 -4.657 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -5.564 5.366 -3.908 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -4.199 6.396 -3.412 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -2.082 4.178 -3.323 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -2.322 5.429 -2.080 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.346 3.708 -1.627 1.00 0.00 H new ATOM 559 N VAL A 42 -7.109 3.883 -1.610 1.00 0.00 N ATOM 560 CA VAL A 42 -8.568 4.013 -1.888 1.00 0.00 C ATOM 561 C VAL A 42 -9.261 4.652 -0.683 1.00 0.00 C ATOM 562 O VAL A 42 -10.380 5.119 -0.776 1.00 0.00 O ATOM 563 CB VAL A 42 -9.166 2.629 -2.153 1.00 0.00 C ATOM 564 CG1 VAL A 42 -10.688 2.741 -2.269 1.00 0.00 C ATOM 565 CG2 VAL A 42 -8.598 2.071 -3.459 1.00 0.00 C ATOM 0 H VAL A 42 -6.790 2.938 -1.395 1.00 0.00 H new ATOM 0 HA VAL A 42 -8.716 4.642 -2.766 1.00 0.00 H new ATOM 0 HB VAL A 42 -8.913 1.962 -1.329 1.00 0.00 H new ATOM 0 HG11 VAL A 42 -11.112 1.755 -2.458 1.00 0.00 H new ATOM 0 HG12 VAL A 42 -11.095 3.139 -1.340 1.00 0.00 H new ATOM 0 HG13 VAL A 42 -10.942 3.409 -3.092 1.00 0.00 H new ATOM 0 HG21 VAL A 42 -9.023 1.085 -3.649 1.00 0.00 H new ATOM 0 HG22 VAL A 42 -8.852 2.740 -4.281 1.00 0.00 H new ATOM 0 HG23 VAL A 42 -7.514 1.989 -3.379 1.00 0.00 H new ATOM 575 N GLU A 43 -8.608 4.679 0.447 1.00 0.00 N ATOM 576 CA GLU A 43 -9.234 5.293 1.657 1.00 0.00 C ATOM 577 C GLU A 43 -8.676 6.703 1.858 1.00 0.00 C ATOM 578 O GLU A 43 -9.277 7.531 2.513 1.00 0.00 O ATOM 579 CB GLU A 43 -8.936 4.449 2.909 1.00 0.00 C ATOM 580 CG GLU A 43 -8.087 3.227 2.545 1.00 0.00 C ATOM 581 CD GLU A 43 -7.882 2.360 3.788 1.00 0.00 C ATOM 582 OE1 GLU A 43 -6.911 2.589 4.492 1.00 0.00 O ATOM 583 OE2 GLU A 43 -8.698 1.482 4.016 1.00 0.00 O ATOM 0 H GLU A 43 -7.670 4.304 0.586 1.00 0.00 H new ATOM 0 HA GLU A 43 -10.313 5.334 1.508 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -8.412 5.056 3.647 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -9.871 4.126 3.367 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -8.579 2.649 1.763 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -7.123 3.546 2.148 1.00 0.00 H new ATOM 590 N SER A 44 -7.530 6.984 1.297 1.00 0.00 N ATOM 591 CA SER A 44 -6.934 8.341 1.456 1.00 0.00 C ATOM 592 C SER A 44 -7.275 9.194 0.231 1.00 0.00 C ATOM 593 O SER A 44 -6.983 10.373 0.183 1.00 0.00 O ATOM 594 CB SER A 44 -5.415 8.218 1.585 1.00 0.00 C ATOM 595 OG SER A 44 -5.098 7.006 2.258 1.00 0.00 O ATOM 0 H SER A 44 -6.982 6.332 0.736 1.00 0.00 H new ATOM 0 HA SER A 44 -7.338 8.813 2.352 1.00 0.00 H new ATOM 0 HB2 SER A 44 -4.952 8.231 0.598 1.00 0.00 H new ATOM 0 HB3 SER A 44 -5.015 9.069 2.136 1.00 0.00 H new ATOM 0 HG SER A 44 -5.134 6.260 1.623 1.00 0.00 H new ATOM 601 N ASN A 45 -7.888 8.608 -0.762 1.00 0.00 N ATOM 602 CA ASN A 45 -8.243 9.387 -1.981 1.00 0.00 C ATOM 603 C ASN A 45 -6.968 9.732 -2.753 1.00 0.00 C ATOM 604 O ASN A 45 -6.955 10.620 -3.583 1.00 0.00 O ATOM 605 CB ASN A 45 -8.956 10.678 -1.572 1.00 0.00 C ATOM 606 CG ASN A 45 -9.708 11.249 -2.775 1.00 0.00 C ATOM 607 OD1 ASN A 45 -9.102 11.691 -3.731 1.00 0.00 O ATOM 608 ND2 ASN A 45 -11.013 11.261 -2.769 1.00 0.00 N ATOM 0 H ASN A 45 -8.158 7.624 -0.781 1.00 0.00 H new ATOM 0 HA ASN A 45 -8.902 8.793 -2.613 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -9.651 10.479 -0.756 1.00 0.00 H new ATOM 0 HB3 ASN A 45 -8.232 11.405 -1.204 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -11.523 11.641 -3.566 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -11.523 10.890 -1.967 1.00 0.00 H new ATOM 615 N GLY A 46 -5.894 9.041 -2.485 1.00 0.00 N ATOM 616 CA GLY A 46 -4.622 9.335 -3.203 1.00 0.00 C ATOM 617 C GLY A 46 -3.761 10.269 -2.353 1.00 0.00 C ATOM 618 O GLY A 46 -2.874 10.937 -2.849 1.00 0.00 O ATOM 0 H GLY A 46 -5.842 8.286 -1.801 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.083 8.409 -3.404 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -4.835 9.796 -4.167 1.00 0.00 H new ATOM 622 N THR A 47 -4.012 10.320 -1.074 1.00 0.00 N ATOM 623 CA THR A 47 -3.209 11.205 -0.193 1.00 0.00 C ATOM 624 C THR A 47 -1.973 10.442 0.296 1.00 0.00 C ATOM 625 O THR A 47 -1.193 10.944 1.082 1.00 0.00 O ATOM 626 CB THR A 47 -4.066 11.631 1.003 1.00 0.00 C ATOM 627 OG1 THR A 47 -5.010 12.606 0.582 1.00 0.00 O ATOM 628 CG2 THR A 47 -3.176 12.223 2.093 1.00 0.00 C ATOM 0 H THR A 47 -4.741 9.785 -0.603 1.00 0.00 H new ATOM 0 HA THR A 47 -2.890 12.091 -0.743 1.00 0.00 H new ATOM 0 HB THR A 47 -4.589 10.761 1.400 1.00 0.00 H new ATOM 0 HG1 THR A 47 -5.849 12.164 0.336 1.00 0.00 H new ATOM 0 HG21 THR A 47 -3.791 12.524 2.941 1.00 0.00 H new ATOM 0 HG22 THR A 47 -2.452 11.476 2.417 1.00 0.00 H new ATOM 0 HG23 THR A 47 -2.649 13.092 1.700 1.00 0.00 H new ATOM 636 N LEU A 48 -1.787 9.232 -0.161 1.00 0.00 N ATOM 637 CA LEU A 48 -0.602 8.443 0.280 1.00 0.00 C ATOM 638 C LEU A 48 0.419 8.364 -0.858 1.00 0.00 C ATOM 639 O LEU A 48 0.121 8.674 -1.995 1.00 0.00 O ATOM 640 CB LEU A 48 -1.042 7.030 0.671 1.00 0.00 C ATOM 641 CG LEU A 48 -0.239 6.565 1.888 1.00 0.00 C ATOM 642 CD1 LEU A 48 -0.682 7.349 3.124 1.00 0.00 C ATOM 643 CD2 LEU A 48 -0.482 5.071 2.121 1.00 0.00 C ATOM 0 H LEU A 48 -2.404 8.757 -0.820 1.00 0.00 H new ATOM 0 HA LEU A 48 -0.146 8.932 1.141 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -2.108 7.019 0.899 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -0.888 6.346 -0.163 1.00 0.00 H new ATOM 0 HG LEU A 48 0.822 6.738 1.708 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -0.109 7.017 3.990 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -0.510 8.413 2.961 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -1.743 7.177 3.303 1.00 0.00 H new ATOM 0 HD21 LEU A 48 0.090 4.740 2.988 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -1.543 4.898 2.299 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -0.166 4.510 1.242 1.00 0.00 H new ATOM 655 N THR A 49 1.622 7.954 -0.557 1.00 0.00 N ATOM 656 CA THR A 49 2.670 7.857 -1.614 1.00 0.00 C ATOM 657 C THR A 49 3.653 6.735 -1.254 1.00 0.00 C ATOM 658 O THR A 49 3.355 5.873 -0.451 1.00 0.00 O ATOM 659 CB THR A 49 3.410 9.196 -1.705 1.00 0.00 C ATOM 660 OG1 THR A 49 3.677 9.679 -0.396 1.00 0.00 O ATOM 661 CG2 THR A 49 2.547 10.211 -2.459 1.00 0.00 C ATOM 0 H THR A 49 1.925 7.681 0.378 1.00 0.00 H new ATOM 0 HA THR A 49 2.212 7.631 -2.577 1.00 0.00 H new ATOM 0 HB THR A 49 4.349 9.054 -2.239 1.00 0.00 H new ATOM 0 HG1 THR A 49 4.152 10.534 -0.453 1.00 0.00 H new ATOM 0 HG21 THR A 49 3.076 11.162 -2.522 1.00 0.00 H new ATOM 0 HG22 THR A 49 2.344 9.841 -3.464 1.00 0.00 H new ATOM 0 HG23 THR A 49 1.606 10.354 -1.928 1.00 0.00 H new ATOM 669 N LEU A 50 4.818 6.738 -1.846 1.00 0.00 N ATOM 670 CA LEU A 50 5.828 5.682 -1.548 1.00 0.00 C ATOM 671 C LEU A 50 7.138 6.357 -1.127 1.00 0.00 C ATOM 672 O LEU A 50 7.337 7.532 -1.365 1.00 0.00 O ATOM 673 CB LEU A 50 6.061 4.843 -2.807 1.00 0.00 C ATOM 674 CG LEU A 50 6.874 3.597 -2.455 1.00 0.00 C ATOM 675 CD1 LEU A 50 6.061 2.707 -1.514 1.00 0.00 C ATOM 676 CD2 LEU A 50 7.194 2.824 -3.737 1.00 0.00 C ATOM 0 H LEU A 50 5.115 7.434 -2.530 1.00 0.00 H new ATOM 0 HA LEU A 50 5.474 5.037 -0.744 1.00 0.00 H new ATOM 0 HB2 LEU A 50 5.105 4.554 -3.244 1.00 0.00 H new ATOM 0 HB3 LEU A 50 6.589 5.433 -3.556 1.00 0.00 H new ATOM 0 HG LEU A 50 7.801 3.892 -1.964 1.00 0.00 H new ATOM 0 HD11 LEU A 50 6.640 1.818 -1.263 1.00 0.00 H new ATOM 0 HD12 LEU A 50 5.828 3.258 -0.603 1.00 0.00 H new ATOM 0 HD13 LEU A 50 5.134 2.409 -2.005 1.00 0.00 H new ATOM 0 HD21 LEU A 50 7.774 1.935 -3.490 1.00 0.00 H new ATOM 0 HD22 LEU A 50 6.265 2.528 -4.225 1.00 0.00 H new ATOM 0 HD23 LEU A 50 7.771 3.458 -4.410 1.00 0.00 H new ATOM 688 N SER A 51 8.033 5.640 -0.498 1.00 0.00 N ATOM 689 CA SER A 51 9.311 6.282 -0.070 1.00 0.00 C ATOM 690 C SER A 51 10.489 5.314 -0.224 1.00 0.00 C ATOM 691 O SER A 51 11.610 5.729 -0.447 1.00 0.00 O ATOM 692 CB SER A 51 9.202 6.702 1.395 1.00 0.00 C ATOM 693 OG SER A 51 9.002 8.107 1.465 1.00 0.00 O ATOM 0 H SER A 51 7.937 4.652 -0.265 1.00 0.00 H new ATOM 0 HA SER A 51 9.487 7.152 -0.702 1.00 0.00 H new ATOM 0 HB2 SER A 51 8.374 6.180 1.874 1.00 0.00 H new ATOM 0 HB3 SER A 51 10.108 6.424 1.934 1.00 0.00 H new ATOM 0 HG SER A 51 8.946 8.383 2.404 1.00 0.00 H new ATOM 699 N HIS A 52 10.264 4.035 -0.092 1.00 0.00 N ATOM 700 CA HIS A 52 11.398 3.078 -0.216 1.00 0.00 C ATOM 701 C HIS A 52 10.885 1.713 -0.685 1.00 0.00 C ATOM 702 O HIS A 52 10.555 0.855 0.110 1.00 0.00 O ATOM 703 CB HIS A 52 12.089 2.944 1.151 1.00 0.00 C ATOM 704 CG HIS A 52 12.836 1.638 1.237 1.00 0.00 C ATOM 705 ND1 HIS A 52 12.477 0.646 2.134 1.00 0.00 N ATOM 706 CD2 HIS A 52 13.912 1.145 0.542 1.00 0.00 C ATOM 707 CE1 HIS A 52 13.320 -0.386 1.956 1.00 0.00 C ATOM 708 NE2 HIS A 52 14.216 -0.135 0.997 1.00 0.00 N ATOM 0 H HIS A 52 9.353 3.615 0.094 1.00 0.00 H new ATOM 0 HA HIS A 52 12.112 3.448 -0.951 1.00 0.00 H new ATOM 0 HB2 HIS A 52 12.778 3.775 1.300 1.00 0.00 H new ATOM 0 HB3 HIS A 52 11.347 2.999 1.948 1.00 0.00 H new ATOM 0 HD2 HIS A 52 14.442 1.670 -0.239 1.00 0.00 H new ATOM 0 HE1 HIS A 52 13.278 -1.306 2.520 1.00 0.00 H new ATOM 0 HE2 HIS A 52 14.962 -0.749 0.669 1.00 0.00 H new ATOM 716 N PHE A 53 10.833 1.503 -1.969 1.00 0.00 N ATOM 717 CA PHE A 53 10.364 0.191 -2.492 1.00 0.00 C ATOM 718 C PHE A 53 11.032 -0.934 -1.694 1.00 0.00 C ATOM 719 O PHE A 53 12.141 -1.337 -1.984 1.00 0.00 O ATOM 720 CB PHE A 53 10.753 0.067 -3.968 1.00 0.00 C ATOM 721 CG PHE A 53 9.511 -0.116 -4.807 1.00 0.00 C ATOM 722 CD1 PHE A 53 8.989 -1.398 -5.009 1.00 0.00 C ATOM 723 CD2 PHE A 53 8.884 0.995 -5.383 1.00 0.00 C ATOM 724 CE1 PHE A 53 7.837 -1.571 -5.787 1.00 0.00 C ATOM 725 CE2 PHE A 53 7.732 0.823 -6.160 1.00 0.00 C ATOM 726 CZ PHE A 53 7.210 -0.460 -6.363 1.00 0.00 C ATOM 0 H PHE A 53 11.096 2.185 -2.681 1.00 0.00 H new ATOM 0 HA PHE A 53 9.281 0.119 -2.393 1.00 0.00 H new ATOM 0 HB2 PHE A 53 11.292 0.959 -4.288 1.00 0.00 H new ATOM 0 HB3 PHE A 53 11.426 -0.779 -4.107 1.00 0.00 H new ATOM 0 HD1 PHE A 53 9.474 -2.255 -4.565 1.00 0.00 H new ATOM 0 HD2 PHE A 53 9.289 1.984 -5.228 1.00 0.00 H new ATOM 0 HE1 PHE A 53 7.433 -2.561 -5.942 1.00 0.00 H new ATOM 0 HE2 PHE A 53 7.246 1.680 -6.603 1.00 0.00 H new ATOM 0 HZ PHE A 53 6.323 -0.593 -6.964 1.00 0.00 H new ATOM 736 N GLY A 54 10.371 -1.439 -0.690 1.00 0.00 N ATOM 737 CA GLY A 54 10.978 -2.532 0.125 1.00 0.00 C ATOM 738 C GLY A 54 10.488 -2.422 1.570 1.00 0.00 C ATOM 739 O GLY A 54 9.873 -1.448 1.954 1.00 0.00 O ATOM 0 H GLY A 54 9.439 -1.144 -0.398 1.00 0.00 H new ATOM 0 HA2 GLY A 54 10.707 -3.503 -0.289 1.00 0.00 H new ATOM 0 HA3 GLY A 54 12.065 -2.464 0.092 1.00 0.00 H new ATOM 743 N LYS A 55 10.756 -3.414 2.375 1.00 0.00 N ATOM 744 CA LYS A 55 10.304 -3.364 3.794 1.00 0.00 C ATOM 745 C LYS A 55 10.987 -2.196 4.508 1.00 0.00 C ATOM 746 O LYS A 55 12.173 -1.974 4.361 1.00 0.00 O ATOM 747 CB LYS A 55 10.673 -4.673 4.493 1.00 0.00 C ATOM 748 CG LYS A 55 12.189 -4.870 4.443 1.00 0.00 C ATOM 749 CD LYS A 55 12.580 -6.051 5.331 1.00 0.00 C ATOM 750 CE LYS A 55 14.085 -6.307 5.210 1.00 0.00 C ATOM 751 NZ LYS A 55 14.371 -7.004 3.925 1.00 0.00 N ATOM 0 H LYS A 55 11.268 -4.256 2.111 1.00 0.00 H new ATOM 0 HA LYS A 55 9.223 -3.226 3.825 1.00 0.00 H new ATOM 0 HB2 LYS A 55 10.332 -4.653 5.528 1.00 0.00 H new ATOM 0 HB3 LYS A 55 10.171 -5.510 4.008 1.00 0.00 H new ATOM 0 HG2 LYS A 55 12.509 -5.051 3.417 1.00 0.00 H new ATOM 0 HG3 LYS A 55 12.695 -3.965 4.780 1.00 0.00 H new ATOM 0 HD2 LYS A 55 12.319 -5.842 6.368 1.00 0.00 H new ATOM 0 HD3 LYS A 55 12.024 -6.941 5.036 1.00 0.00 H new ATOM 0 HE2 LYS A 55 14.629 -5.364 5.253 1.00 0.00 H new ATOM 0 HE3 LYS A 55 14.430 -6.912 6.048 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 15.359 -7.328 3.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 13.738 -7.823 3.826 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 14.216 -6.349 3.133 1.00 0.00 H new ATOM 765 N CYS A 56 10.248 -1.450 5.283 1.00 0.00 N ATOM 766 CA CYS A 56 10.854 -0.299 6.008 1.00 0.00 C ATOM 767 C CYS A 56 11.083 -0.685 7.471 1.00 0.00 C ATOM 768 O CYS A 56 10.116 -0.717 8.213 1.00 0.00 O ATOM 769 CB CYS A 56 9.908 0.903 5.939 1.00 0.00 C ATOM 770 SG CYS A 56 10.753 2.290 5.139 1.00 0.00 S ATOM 771 OXT CYS A 56 12.222 -0.946 7.822 1.00 0.00 O ATOM 0 H CYS A 56 9.251 -1.588 5.445 1.00 0.00 H new ATOM 0 HA CYS A 56 11.806 -0.038 5.546 1.00 0.00 H new ATOM 0 HB2 CYS A 56 9.009 0.640 5.381 1.00 0.00 H new ATOM 0 HB3 CYS A 56 9.589 1.187 6.942 1.00 0.00 H new