USER MOD reduce.3.24.130724 H: found=0, std=0, add=601, rem=0, adj=26 USER MOD reduce.3.24.130724 removed 586 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 60 CYS SG : rot -150:sc= 0.836 USER MOD Set 1.2: A 67 CYS SG : rot 153:sc= -0.464 USER MOD Set 1.3: A 79 HIS :FLIP no HD1:sc= -3.29! C(o=-3.5!,f=-2.4!) USER MOD Set 1.4: A 82 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 1.5: A 83 CYS SG : rot 142:sc= 0.528 USER MOD Set 2.1: A 33 CYS SG : rot -121:sc= -0.892 USER MOD Set 2.2: A 37 CYS SG : rot -110:sc= -0.131 USER MOD Set 2.3: A 49 HIS :FLIP no HD1:sc= -7.68! C(o=-8.7!,f=-8.1!) USER MOD Set 2.4: A 53 CYS SG : rot 145:sc= 0.636 USER MOD Set 3.1: A 7 HIS : no HD1:sc= -2! X(o=-11!,f=-11) USER MOD Set 3.2: A 9 HIS : no HD1:sc= -1.56 K(o=-11,f=-12) USER MOD Set 3.3: A 10 CYS SG : rot 142:sc= -1.47 USER MOD Set 3.4: A 13 CYS SG : rot 153:sc= 0.0163 USER MOD Set 3.5: A 18 CYS SG : rot -139:sc= 0.107 USER MOD Set 3.6: A 20 THR OG1 : rot -150:sc= 0 USER MOD Set 3.7: A 27 SER OG : rot 160:sc= -4.95! USER MOD Set 3.8: A 28 CYS SG : rot -71:sc= -0.328 USER MOD Set 3.9: A 42 HIS : no HE2:sc= 0.118 K(o=-11,f=-15!) USER MOD Set 3.10: A 43 SER OG : rot -49:sc= 0.178 USER MOD Set 3.11: A 44 CYS SG : rot -157:sc= -0.659 USER MOD Single : A 6 GLN : amide:sc= -0.0199 K(o=-0.02,f=-0.74) USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.0935 K(o=-0.093,f=-2!) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 45 LYS NZ :NH3+ 158:sc= 0 (180deg=-0.138) USER MOD Single : A 62 ASN :FLIP amide:sc= -0.051 F(o=-1.2,f=-0.051) USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 70 THR OG1 : rot 36:sc= 0.0769 USER MOD Single : A 71 MET CE :methyl -173:sc= -0.991 (180deg=-1.13) USER MOD Single : A 74 ASN : amide:sc= -1.57 K(o=-1.6,f=-2.2) USER MOD Single : A 75 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.0228) USER MOD Single : A 86 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 147 N GLN A 6 -15.217 10.150 6.383 1.00 0.00 N ATOM 148 CA GLN A 6 -15.168 8.840 7.021 1.00 0.00 C ATOM 149 C GLN A 6 -16.504 8.117 6.885 1.00 0.00 C ATOM 150 O GLN A 6 -17.494 8.700 6.441 1.00 0.00 O ATOM 151 CB GLN A 6 -14.799 8.982 8.499 1.00 0.00 C ATOM 152 CG GLN A 6 -15.820 9.766 9.308 1.00 0.00 C ATOM 153 CD GLN A 6 -15.310 10.141 10.685 1.00 0.00 C ATOM 154 OE1 GLN A 6 -14.134 10.461 10.859 1.00 0.00 O ATOM 155 NE2 GLN A 6 -16.195 10.102 11.675 1.00 0.00 N ATOM 0 HA GLN A 6 -14.403 8.248 6.518 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -14.688 7.989 8.934 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -13.830 9.475 8.577 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -16.089 10.672 8.765 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -16.729 9.174 9.410 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -17.160 9.831 11.486 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -15.909 10.343 12.624 1.00 0.00 H new ATOM 164 N HIS A 7 -16.526 6.846 7.271 1.00 0.00 N ATOM 165 CA HIS A 7 -17.742 6.043 7.193 1.00 0.00 C ATOM 166 C HIS A 7 -18.121 5.497 8.566 1.00 0.00 C ATOM 167 O HIS A 7 -17.465 4.597 9.089 1.00 0.00 O ATOM 168 CB HIS A 7 -17.555 4.891 6.206 1.00 0.00 C ATOM 169 CG HIS A 7 -17.648 5.310 4.771 1.00 0.00 C ATOM 170 ND1 HIS A 7 -16.860 4.770 3.776 1.00 0.00 N ATOM 171 CD2 HIS A 7 -18.445 6.221 4.165 1.00 0.00 C ATOM 172 CE1 HIS A 7 -17.167 5.333 2.621 1.00 0.00 C ATOM 173 NE2 HIS A 7 -18.126 6.217 2.829 1.00 0.00 N ATOM 0 H HIS A 7 -15.716 6.349 7.641 1.00 0.00 H new ATOM 0 HA HIS A 7 -18.550 6.684 6.841 1.00 0.00 H new ATOM 0 HB2 HIS A 7 -16.583 4.430 6.379 1.00 0.00 H new ATOM 0 HB3 HIS A 7 -18.309 4.129 6.403 1.00 0.00 H new ATOM 0 HD2 HIS A 7 -19.193 6.837 4.643 1.00 0.00 H new ATOM 0 HE1 HIS A 7 -16.711 5.108 1.668 1.00 0.00 H new ATOM 0 HE2 HIS A 7 -18.559 6.801 2.114 1.00 0.00 H new ATOM 181 N SER A 8 -19.185 6.047 9.143 1.00 0.00 N ATOM 182 CA SER A 8 -19.649 5.617 10.457 1.00 0.00 C ATOM 183 C SER A 8 -19.378 4.131 10.670 1.00 0.00 C ATOM 184 O SER A 8 -18.837 3.728 11.700 1.00 0.00 O ATOM 185 CB SER A 8 -21.144 5.902 10.611 1.00 0.00 C ATOM 186 OG SER A 8 -21.499 6.039 11.976 1.00 0.00 O ATOM 0 H SER A 8 -19.741 6.791 8.722 1.00 0.00 H new ATOM 0 HA SER A 8 -19.099 6.180 11.211 1.00 0.00 H new ATOM 0 HB2 SER A 8 -21.401 6.814 10.072 1.00 0.00 H new ATOM 0 HB3 SER A 8 -21.720 5.093 10.162 1.00 0.00 H new ATOM 0 HG SER A 8 -22.459 6.222 12.048 1.00 0.00 H new ATOM 192 N HIS A 9 -19.758 3.320 9.687 1.00 0.00 N ATOM 193 CA HIS A 9 -19.557 1.878 9.765 1.00 0.00 C ATOM 194 C HIS A 9 -18.070 1.536 9.761 1.00 0.00 C ATOM 195 O HIS A 9 -17.532 1.047 10.755 1.00 0.00 O ATOM 196 CB HIS A 9 -20.255 1.180 8.598 1.00 0.00 C ATOM 197 CG HIS A 9 -19.823 -0.241 8.404 1.00 0.00 C ATOM 198 ND1 HIS A 9 -20.406 -1.302 9.064 1.00 0.00 N ATOM 199 CD2 HIS A 9 -18.859 -0.773 7.616 1.00 0.00 C ATOM 200 CE1 HIS A 9 -19.818 -2.425 8.692 1.00 0.00 C ATOM 201 NE2 HIS A 9 -18.876 -2.132 7.814 1.00 0.00 N ATOM 0 H HIS A 9 -20.207 3.637 8.828 1.00 0.00 H new ATOM 0 HA HIS A 9 -19.991 1.526 10.701 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -21.332 1.204 8.763 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -20.060 1.738 7.682 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -18.200 -0.230 6.955 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -20.066 -3.415 9.046 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -18.261 -2.805 7.357 1.00 0.00 H new ATOM 209 N CYS A 10 -17.411 1.796 8.637 1.00 0.00 N ATOM 210 CA CYS A 10 -15.987 1.515 8.502 1.00 0.00 C ATOM 211 C CYS A 10 -15.224 1.965 9.745 1.00 0.00 C ATOM 212 O CYS A 10 -14.531 1.171 10.383 1.00 0.00 O ATOM 213 CB CYS A 10 -15.423 2.214 7.264 1.00 0.00 C ATOM 214 SG CYS A 10 -16.388 1.930 5.745 1.00 0.00 S ATOM 0 H CYS A 10 -17.841 2.201 7.806 1.00 0.00 H new ATOM 0 HA CYS A 10 -15.864 0.438 8.391 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -15.374 3.286 7.456 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -14.401 1.873 7.101 1.00 0.00 H new ATOM 0 HG CYS A 10 -16.415 3.021 5.038 1.00 0.00 H new ATOM 219 N VAL A 11 -15.356 3.243 10.083 1.00 0.00 N ATOM 220 CA VAL A 11 -14.681 3.799 11.250 1.00 0.00 C ATOM 221 C VAL A 11 -14.842 2.890 12.463 1.00 0.00 C ATOM 222 O VAL A 11 -14.005 2.887 13.365 1.00 0.00 O ATOM 223 CB VAL A 11 -15.220 5.199 11.597 1.00 0.00 C ATOM 224 CG1 VAL A 11 -15.070 6.139 10.410 1.00 0.00 C ATOM 225 CG2 VAL A 11 -16.673 5.116 12.040 1.00 0.00 C ATOM 0 H VAL A 11 -15.924 3.913 9.565 1.00 0.00 H new ATOM 0 HA VAL A 11 -13.624 3.878 10.996 1.00 0.00 H new ATOM 0 HB VAL A 11 -14.634 5.600 12.424 1.00 0.00 H new ATOM 0 HG11 VAL A 11 -15.456 7.123 10.674 1.00 0.00 H new ATOM 0 HG12 VAL A 11 -14.017 6.222 10.143 1.00 0.00 H new ATOM 0 HG13 VAL A 11 -15.630 5.746 9.561 1.00 0.00 H new ATOM 0 HG21 VAL A 11 -17.037 6.115 12.281 1.00 0.00 H new ATOM 0 HG22 VAL A 11 -17.275 4.695 11.235 1.00 0.00 H new ATOM 0 HG23 VAL A 11 -16.749 4.479 12.921 1.00 0.00 H new ATOM 235 N ASN A 12 -15.924 2.119 12.478 1.00 0.00 N ATOM 236 CA ASN A 12 -16.195 1.204 13.581 1.00 0.00 C ATOM 237 C ASN A 12 -16.244 -0.240 13.091 1.00 0.00 C ATOM 238 O ASN A 12 -17.036 -1.047 13.579 1.00 0.00 O ATOM 239 CB ASN A 12 -17.517 1.568 14.260 1.00 0.00 C ATOM 240 CG ASN A 12 -17.357 2.682 15.277 1.00 0.00 C ATOM 241 OD1 ASN A 12 -16.250 2.965 15.734 1.00 0.00 O ATOM 242 ND2 ASN A 12 -18.466 3.319 15.635 1.00 0.00 N ATOM 0 H ASN A 12 -16.627 2.109 11.739 1.00 0.00 H new ATOM 0 HA ASN A 12 -15.385 1.297 14.304 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -18.240 1.872 13.503 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -17.924 0.685 14.753 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -18.421 4.077 16.316 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -19.362 3.050 15.229 1.00 0.00 H new ATOM 249 N CYS A 13 -15.391 -0.560 12.123 1.00 0.00 N ATOM 250 CA CYS A 13 -15.335 -1.906 11.566 1.00 0.00 C ATOM 251 C CYS A 13 -13.891 -2.378 11.430 1.00 0.00 C ATOM 252 O CYS A 13 -13.102 -1.794 10.687 1.00 0.00 O ATOM 253 CB CYS A 13 -16.027 -1.945 10.202 1.00 0.00 C ATOM 254 SG CYS A 13 -16.012 -3.584 9.408 1.00 0.00 S ATOM 0 H CYS A 13 -14.729 0.095 11.708 1.00 0.00 H new ATOM 0 HA CYS A 13 -15.855 -2.577 12.249 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -17.061 -1.620 10.321 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -15.542 -1.228 9.540 1.00 0.00 H new ATOM 0 HG CYS A 13 -17.039 -3.693 8.618 1.00 0.00 H new ATOM 259 N VAL A 14 -13.551 -3.441 12.152 1.00 0.00 N ATOM 260 CA VAL A 14 -12.202 -3.994 12.112 1.00 0.00 C ATOM 261 C VAL A 14 -12.217 -5.444 11.639 1.00 0.00 C ATOM 262 O VAL A 14 -11.378 -6.248 12.045 1.00 0.00 O ATOM 263 CB VAL A 14 -11.525 -3.923 13.493 1.00 0.00 C ATOM 264 CG1 VAL A 14 -11.498 -2.489 14.001 1.00 0.00 C ATOM 265 CG2 VAL A 14 -12.235 -4.834 14.482 1.00 0.00 C ATOM 0 H VAL A 14 -14.191 -3.937 12.772 1.00 0.00 H new ATOM 0 HA VAL A 14 -11.633 -3.390 11.406 1.00 0.00 H new ATOM 0 HB VAL A 14 -10.496 -4.267 13.392 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -11.016 -2.458 14.978 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -10.941 -1.866 13.302 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -12.518 -2.114 14.088 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -11.743 -4.771 15.453 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -13.275 -4.523 14.581 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -12.197 -5.862 14.122 1.00 0.00 H new ATOM 275 N SER A 15 -13.175 -5.770 10.778 1.00 0.00 N ATOM 276 CA SER A 15 -13.301 -7.124 10.252 1.00 0.00 C ATOM 277 C SER A 15 -12.797 -7.198 8.814 1.00 0.00 C ATOM 278 O SER A 15 -13.014 -6.281 8.021 1.00 0.00 O ATOM 279 CB SER A 15 -14.759 -7.586 10.318 1.00 0.00 C ATOM 280 OG SER A 15 -14.935 -8.815 9.636 1.00 0.00 O ATOM 0 H SER A 15 -13.875 -5.115 10.430 1.00 0.00 H new ATOM 0 HA SER A 15 -12.690 -7.784 10.867 1.00 0.00 H new ATOM 0 HB2 SER A 15 -15.062 -7.698 11.359 1.00 0.00 H new ATOM 0 HB3 SER A 15 -15.405 -6.826 9.878 1.00 0.00 H new ATOM 0 HG SER A 15 -15.874 -9.090 9.694 1.00 0.00 H new ATOM 286 N ARG A 16 -12.122 -8.295 8.486 1.00 0.00 N ATOM 287 CA ARG A 16 -11.585 -8.488 7.144 1.00 0.00 C ATOM 288 C ARG A 16 -12.635 -9.098 6.221 1.00 0.00 C ATOM 289 O ARG A 16 -12.735 -8.732 5.050 1.00 0.00 O ATOM 290 CB ARG A 16 -10.348 -9.387 7.192 1.00 0.00 C ATOM 291 CG ARG A 16 -10.573 -10.693 7.936 1.00 0.00 C ATOM 292 CD ARG A 16 -9.325 -11.561 7.927 1.00 0.00 C ATOM 293 NE ARG A 16 -9.648 -12.985 7.961 1.00 0.00 N ATOM 294 CZ ARG A 16 -8.808 -13.919 8.394 1.00 0.00 C ATOM 295 NH1 ARG A 16 -7.602 -13.581 8.828 1.00 0.00 N ATOM 296 NH2 ARG A 16 -9.175 -15.194 8.394 1.00 0.00 N ATOM 0 H ARG A 16 -11.934 -9.063 9.130 1.00 0.00 H new ATOM 0 HA ARG A 16 -11.302 -7.512 6.749 1.00 0.00 H new ATOM 0 HB2 ARG A 16 -10.031 -9.609 6.173 1.00 0.00 H new ATOM 0 HB3 ARG A 16 -9.532 -8.843 7.668 1.00 0.00 H new ATOM 0 HG2 ARG A 16 -10.863 -10.481 8.965 1.00 0.00 H new ATOM 0 HG3 ARG A 16 -11.399 -11.237 7.477 1.00 0.00 H new ATOM 0 HD2 ARG A 16 -8.739 -11.344 7.034 1.00 0.00 H new ATOM 0 HD3 ARG A 16 -8.703 -11.310 8.786 1.00 0.00 H new ATOM 0 HE ARG A 16 -10.569 -13.278 7.635 1.00 0.00 H new ATOM 0 HH11 ARG A 16 -7.317 -12.602 8.830 1.00 0.00 H new ATOM 0 HH12 ARG A 16 -6.959 -14.300 9.160 1.00 0.00 H new ATOM 0 HH21 ARG A 16 -10.102 -15.458 8.061 1.00 0.00 H new ATOM 0 HH22 ARG A 16 -8.530 -15.910 8.727 1.00 0.00 H new ATOM 310 N ARG A 17 -13.416 -10.031 6.756 1.00 0.00 N ATOM 311 CA ARG A 17 -14.458 -10.693 5.980 1.00 0.00 C ATOM 312 C ARG A 17 -15.799 -9.989 6.158 1.00 0.00 C ATOM 313 O ARG A 17 -16.858 -10.605 6.033 1.00 0.00 O ATOM 314 CB ARG A 17 -14.580 -12.160 6.398 1.00 0.00 C ATOM 315 CG ARG A 17 -15.080 -13.070 5.288 1.00 0.00 C ATOM 316 CD ARG A 17 -13.935 -13.578 4.426 1.00 0.00 C ATOM 317 NE ARG A 17 -12.968 -14.352 5.200 1.00 0.00 N ATOM 318 CZ ARG A 17 -12.146 -15.247 4.665 1.00 0.00 C ATOM 319 NH1 ARG A 17 -12.172 -15.479 3.360 1.00 0.00 N ATOM 320 NH2 ARG A 17 -11.294 -15.911 5.436 1.00 0.00 N ATOM 0 H ARG A 17 -13.347 -10.346 7.724 1.00 0.00 H new ATOM 0 HA ARG A 17 -14.179 -10.644 4.927 1.00 0.00 H new ATOM 0 HB2 ARG A 17 -13.606 -12.515 6.736 1.00 0.00 H new ATOM 0 HB3 ARG A 17 -15.258 -12.232 7.248 1.00 0.00 H new ATOM 0 HG2 ARG A 17 -15.613 -13.916 5.722 1.00 0.00 H new ATOM 0 HG3 ARG A 17 -15.793 -12.529 4.666 1.00 0.00 H new ATOM 0 HD2 ARG A 17 -14.334 -14.196 3.622 1.00 0.00 H new ATOM 0 HD3 ARG A 17 -13.431 -12.732 3.958 1.00 0.00 H new ATOM 0 HE ARG A 17 -12.922 -14.196 6.207 1.00 0.00 H new ATOM 0 HH11 ARG A 17 -12.825 -14.969 2.764 1.00 0.00 H new ATOM 0 HH12 ARG A 17 -11.539 -16.167 2.952 1.00 0.00 H new ATOM 0 HH21 ARG A 17 -11.270 -15.734 6.440 1.00 0.00 H new ATOM 0 HH22 ARG A 17 -10.663 -16.598 5.024 1.00 0.00 H new ATOM 334 N CYS A 18 -15.747 -8.694 6.452 1.00 0.00 N ATOM 335 CA CYS A 18 -16.957 -7.905 6.648 1.00 0.00 C ATOM 336 C CYS A 18 -17.846 -7.954 5.409 1.00 0.00 C ATOM 337 O CYS A 18 -17.400 -7.655 4.301 1.00 0.00 O ATOM 338 CB CYS A 18 -16.598 -6.454 6.975 1.00 0.00 C ATOM 339 SG CYS A 18 -17.908 -5.254 6.572 1.00 0.00 S ATOM 0 H CYS A 18 -14.879 -8.169 6.560 1.00 0.00 H new ATOM 0 HA CYS A 18 -17.508 -8.333 7.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -16.366 -6.379 8.037 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -15.693 -6.184 6.431 1.00 0.00 H new ATOM 0 HG CYS A 18 -17.376 -4.190 6.049 1.00 0.00 H new ATOM 344 N MET A 19 -19.105 -8.332 5.605 1.00 0.00 N ATOM 345 CA MET A 19 -20.057 -8.418 4.503 1.00 0.00 C ATOM 346 C MET A 19 -21.271 -7.532 4.763 1.00 0.00 C ATOM 347 O MET A 19 -22.412 -7.990 4.699 1.00 0.00 O ATOM 348 CB MET A 19 -20.503 -9.867 4.299 1.00 0.00 C ATOM 349 CG MET A 19 -19.364 -10.809 3.942 1.00 0.00 C ATOM 350 SD MET A 19 -18.478 -10.296 2.457 1.00 0.00 S ATOM 351 CE MET A 19 -19.231 -11.362 1.229 1.00 0.00 C ATOM 0 H MET A 19 -19.490 -8.583 6.516 1.00 0.00 H new ATOM 0 HA MET A 19 -19.561 -8.067 3.598 1.00 0.00 H new ATOM 0 HB2 MET A 19 -20.985 -10.222 5.210 1.00 0.00 H new ATOM 0 HB3 MET A 19 -21.252 -9.900 3.508 1.00 0.00 H new ATOM 0 HG2 MET A 19 -18.666 -10.861 4.777 1.00 0.00 H new ATOM 0 HG3 MET A 19 -19.761 -11.813 3.795 1.00 0.00 H new ATOM 0 HE1 MET A 19 -18.787 -11.163 0.253 1.00 0.00 H new ATOM 0 HE2 MET A 19 -19.062 -12.404 1.499 1.00 0.00 H new ATOM 0 HE3 MET A 19 -20.303 -11.167 1.186 1.00 0.00 H new ATOM 361 N THR A 20 -21.018 -6.260 5.055 1.00 0.00 N ATOM 362 CA THR A 20 -22.090 -5.310 5.326 1.00 0.00 C ATOM 363 C THR A 20 -22.475 -4.542 4.067 1.00 0.00 C ATOM 364 O THR A 20 -21.627 -4.252 3.222 1.00 0.00 O ATOM 365 CB THR A 20 -21.687 -4.307 6.423 1.00 0.00 C ATOM 366 OG1 THR A 20 -21.622 -4.968 7.692 1.00 0.00 O ATOM 367 CG2 THR A 20 -22.681 -3.157 6.495 1.00 0.00 C ATOM 0 H THR A 20 -20.080 -5.864 5.110 1.00 0.00 H new ATOM 0 HA THR A 20 -22.947 -5.889 5.671 1.00 0.00 H new ATOM 0 HB THR A 20 -20.705 -3.904 6.174 1.00 0.00 H new ATOM 0 HG1 THR A 20 -21.841 -4.331 8.404 1.00 0.00 H new ATOM 0 HG21 THR A 20 -22.376 -2.461 7.277 1.00 0.00 H new ATOM 0 HG22 THR A 20 -22.707 -2.638 5.537 1.00 0.00 H new ATOM 0 HG23 THR A 20 -23.673 -3.547 6.723 1.00 0.00 H new ATOM 375 N ARG A 21 -23.757 -4.215 3.948 1.00 0.00 N ATOM 376 CA ARG A 21 -24.254 -3.481 2.790 1.00 0.00 C ATOM 377 C ARG A 21 -23.671 -2.071 2.750 1.00 0.00 C ATOM 378 O ARG A 21 -23.851 -1.272 3.669 1.00 0.00 O ATOM 379 CB ARG A 21 -25.782 -3.411 2.821 1.00 0.00 C ATOM 380 CG ARG A 21 -26.412 -3.261 1.446 1.00 0.00 C ATOM 381 CD ARG A 21 -27.930 -3.317 1.520 1.00 0.00 C ATOM 382 NE ARG A 21 -28.517 -3.878 0.306 1.00 0.00 N ATOM 383 CZ ARG A 21 -28.625 -5.182 0.077 1.00 0.00 C ATOM 384 NH1 ARG A 21 -28.188 -6.055 0.975 1.00 0.00 N ATOM 385 NH2 ARG A 21 -29.171 -5.616 -1.052 1.00 0.00 N ATOM 0 H ARG A 21 -24.471 -4.446 4.639 1.00 0.00 H new ATOM 0 HA ARG A 21 -23.939 -4.012 1.892 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -26.169 -4.314 3.292 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -26.086 -2.570 3.445 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -26.103 -2.314 1.004 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -26.049 -4.052 0.790 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -28.229 -3.918 2.379 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -28.322 -2.313 1.682 1.00 0.00 H new ATOM 0 HE ARG A 21 -28.863 -3.233 -0.405 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -27.768 -5.726 1.844 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -28.272 -7.056 0.796 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -29.508 -4.948 -1.745 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -29.253 -6.618 -1.227 1.00 0.00 H new ATOM 399 N PRO A 22 -22.955 -1.758 1.660 1.00 0.00 N ATOM 400 CA PRO A 22 -22.331 -0.445 1.473 1.00 0.00 C ATOM 401 C PRO A 22 -23.358 0.657 1.235 1.00 0.00 C ATOM 402 O PRO A 22 -24.152 0.585 0.297 1.00 0.00 O ATOM 403 CB PRO A 22 -21.458 -0.640 0.231 1.00 0.00 C ATOM 404 CG PRO A 22 -22.107 -1.753 -0.517 1.00 0.00 C ATOM 405 CD PRO A 22 -22.700 -2.661 0.525 1.00 0.00 C ATOM 0 HA PRO A 22 -21.775 -0.129 2.356 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -21.415 0.269 -0.370 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -20.433 -0.891 0.503 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -22.877 -1.375 -1.189 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -21.381 -2.286 -1.132 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -23.618 -3.132 0.172 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -22.014 -3.463 0.796 1.00 0.00 H new ATOM 413 N GLU A 23 -23.336 1.675 2.089 1.00 0.00 N ATOM 414 CA GLU A 23 -24.267 2.791 1.970 1.00 0.00 C ATOM 415 C GLU A 23 -23.518 4.107 1.777 1.00 0.00 C ATOM 416 O GLU A 23 -22.365 4.259 2.183 1.00 0.00 O ATOM 417 CB GLU A 23 -25.158 2.876 3.211 1.00 0.00 C ATOM 418 CG GLU A 23 -26.474 2.131 3.068 1.00 0.00 C ATOM 419 CD GLU A 23 -27.069 2.260 1.679 1.00 0.00 C ATOM 420 OE1 GLU A 23 -26.708 1.446 0.803 1.00 0.00 O ATOM 421 OE2 GLU A 23 -27.894 3.173 1.468 1.00 0.00 O ATOM 0 H GLU A 23 -22.684 1.750 2.870 1.00 0.00 H new ATOM 0 HA GLU A 23 -24.892 2.617 1.094 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -24.614 2.475 4.066 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -25.365 3.924 3.428 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -26.317 1.077 3.296 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -27.185 2.513 3.801 1.00 0.00 H new ATOM 428 N PRO A 24 -24.186 5.080 1.142 1.00 0.00 N ATOM 429 CA PRO A 24 -23.604 6.400 0.881 1.00 0.00 C ATOM 430 C PRO A 24 -23.427 7.218 2.155 1.00 0.00 C ATOM 431 O PRO A 24 -24.224 8.108 2.449 1.00 0.00 O ATOM 432 CB PRO A 24 -24.629 7.063 -0.043 1.00 0.00 C ATOM 433 CG PRO A 24 -25.917 6.385 0.272 1.00 0.00 C ATOM 434 CD PRO A 24 -25.563 4.969 0.631 1.00 0.00 C ATOM 0 HA PRO A 24 -22.606 6.327 0.450 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -24.691 8.136 0.140 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -24.359 6.933 -1.091 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -26.427 6.881 1.098 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -26.592 6.414 -0.583 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -26.239 4.564 1.384 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -25.618 4.309 -0.235 1.00 0.00 H new ATOM 442 N GLY A 25 -22.376 6.911 2.909 1.00 0.00 N ATOM 443 CA GLY A 25 -22.113 7.628 4.143 1.00 0.00 C ATOM 444 C GLY A 25 -21.910 6.697 5.323 1.00 0.00 C ATOM 445 O GLY A 25 -21.091 6.968 6.201 1.00 0.00 O ATOM 0 H GLY A 25 -21.702 6.178 2.687 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -21.226 8.249 4.017 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -22.945 8.300 4.353 1.00 0.00 H new ATOM 449 N ILE A 26 -22.658 5.599 5.343 1.00 0.00 N ATOM 450 CA ILE A 26 -22.556 4.627 6.424 1.00 0.00 C ATOM 451 C ILE A 26 -21.401 3.660 6.186 1.00 0.00 C ATOM 452 O ILE A 26 -20.381 3.715 6.873 1.00 0.00 O ATOM 453 CB ILE A 26 -23.860 3.822 6.582 1.00 0.00 C ATOM 454 CG1 ILE A 26 -25.006 4.744 7.005 1.00 0.00 C ATOM 455 CG2 ILE A 26 -23.672 2.702 7.595 1.00 0.00 C ATOM 456 CD1 ILE A 26 -25.492 5.651 5.897 1.00 0.00 C ATOM 0 H ILE A 26 -23.341 5.361 4.624 1.00 0.00 H new ATOM 0 HA ILE A 26 -22.373 5.190 7.339 1.00 0.00 H new ATOM 0 HB ILE A 26 -24.113 3.376 5.620 1.00 0.00 H new ATOM 0 HG12 ILE A 26 -25.839 4.136 7.358 1.00 0.00 H new ATOM 0 HG13 ILE A 26 -24.678 5.355 7.846 1.00 0.00 H new ATOM 0 HG21 ILE A 26 -24.602 2.142 7.696 1.00 0.00 H new ATOM 0 HG22 ILE A 26 -22.881 2.033 7.255 1.00 0.00 H new ATOM 0 HG23 ILE A 26 -23.398 3.127 8.561 1.00 0.00 H new ATOM 0 HD11 ILE A 26 -26.304 6.276 6.268 1.00 0.00 H new ATOM 0 HD12 ILE A 26 -24.672 6.285 5.559 1.00 0.00 H new ATOM 0 HD13 ILE A 26 -25.851 5.047 5.063 1.00 0.00 H new ATOM 468 N SER A 27 -21.568 2.776 5.208 1.00 0.00 N ATOM 469 CA SER A 27 -20.540 1.796 4.880 1.00 0.00 C ATOM 470 C SER A 27 -20.189 1.852 3.396 1.00 0.00 C ATOM 471 O SER A 27 -20.920 2.434 2.594 1.00 0.00 O ATOM 472 CB SER A 27 -21.011 0.388 5.251 1.00 0.00 C ATOM 473 OG SER A 27 -21.650 0.381 6.516 1.00 0.00 O ATOM 0 H SER A 27 -22.406 2.718 4.629 1.00 0.00 H new ATOM 0 HA SER A 27 -19.647 2.037 5.456 1.00 0.00 H new ATOM 0 HB2 SER A 27 -21.699 0.019 4.490 1.00 0.00 H new ATOM 0 HB3 SER A 27 -20.159 -0.292 5.267 1.00 0.00 H new ATOM 0 HG SER A 27 -22.212 -0.418 6.594 1.00 0.00 H new ATOM 479 N CYS A 28 -19.063 1.243 3.037 1.00 0.00 N ATOM 480 CA CYS A 28 -18.613 1.223 1.651 1.00 0.00 C ATOM 481 C CYS A 28 -18.114 -0.166 1.261 1.00 0.00 C ATOM 482 O CYS A 28 -17.779 -0.981 2.121 1.00 0.00 O ATOM 483 CB CYS A 28 -17.502 2.253 1.439 1.00 0.00 C ATOM 484 SG CYS A 28 -15.892 1.765 2.137 1.00 0.00 S ATOM 0 H CYS A 28 -18.446 0.757 3.688 1.00 0.00 H new ATOM 0 HA CYS A 28 -19.462 1.477 1.016 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -17.384 2.429 0.370 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -17.808 3.199 1.886 1.00 0.00 H new ATOM 0 HG CYS A 28 -15.950 1.811 3.435 1.00 0.00 H new ATOM 489 N ASP A 29 -18.068 -0.428 -0.040 1.00 0.00 N ATOM 490 CA ASP A 29 -17.610 -1.717 -0.545 1.00 0.00 C ATOM 491 C ASP A 29 -16.222 -2.050 -0.005 1.00 0.00 C ATOM 492 O ASP A 29 -15.472 -1.160 0.398 1.00 0.00 O ATOM 493 CB ASP A 29 -17.588 -1.712 -2.074 1.00 0.00 C ATOM 494 CG ASP A 29 -18.777 -0.981 -2.667 1.00 0.00 C ATOM 495 OD1 ASP A 29 -18.709 0.260 -2.791 1.00 0.00 O ATOM 496 OD2 ASP A 29 -19.774 -1.650 -3.009 1.00 0.00 O ATOM 0 H ASP A 29 -18.342 0.235 -0.765 1.00 0.00 H new ATOM 0 HA ASP A 29 -18.307 -2.482 -0.202 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -16.667 -1.243 -2.420 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -17.578 -2.739 -2.438 1.00 0.00 H new ATOM 501 N LEU A 30 -15.888 -3.335 0.001 1.00 0.00 N ATOM 502 CA LEU A 30 -14.590 -3.786 0.492 1.00 0.00 C ATOM 503 C LEU A 30 -13.669 -4.157 -0.666 1.00 0.00 C ATOM 504 O LEU A 30 -14.115 -4.695 -1.679 1.00 0.00 O ATOM 505 CB LEU A 30 -14.765 -4.986 1.424 1.00 0.00 C ATOM 506 CG LEU A 30 -15.001 -4.661 2.900 1.00 0.00 C ATOM 507 CD1 LEU A 30 -15.660 -5.836 3.606 1.00 0.00 C ATOM 508 CD2 LEU A 30 -13.691 -4.294 3.581 1.00 0.00 C ATOM 0 H LEU A 30 -16.497 -4.084 -0.328 1.00 0.00 H new ATOM 0 HA LEU A 30 -14.134 -2.966 1.047 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -15.605 -5.580 1.065 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -13.876 -5.612 1.348 1.00 0.00 H new ATOM 0 HG LEU A 30 -15.672 -3.804 2.961 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -15.820 -5.587 4.655 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -16.618 -6.053 3.134 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -15.014 -6.711 3.536 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -13.878 -4.066 4.630 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -12.997 -5.131 3.510 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -13.258 -3.421 3.091 1.00 0.00 H new ATOM 520 N ILE A 31 -12.382 -3.867 -0.506 1.00 0.00 N ATOM 521 CA ILE A 31 -11.397 -4.173 -1.537 1.00 0.00 C ATOM 522 C ILE A 31 -10.134 -4.773 -0.929 1.00 0.00 C ATOM 523 O ILE A 31 -9.704 -4.376 0.153 1.00 0.00 O ATOM 524 CB ILE A 31 -11.019 -2.917 -2.344 1.00 0.00 C ATOM 525 CG1 ILE A 31 -10.554 -1.802 -1.405 1.00 0.00 C ATOM 526 CG2 ILE A 31 -12.198 -2.453 -3.185 1.00 0.00 C ATOM 527 CD1 ILE A 31 -9.070 -1.835 -1.116 1.00 0.00 C ATOM 0 H ILE A 31 -11.997 -3.421 0.327 1.00 0.00 H new ATOM 0 HA ILE A 31 -11.856 -4.900 -2.207 1.00 0.00 H new ATOM 0 HB ILE A 31 -10.197 -3.167 -3.015 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -10.809 -0.838 -1.845 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -11.101 -1.878 -0.465 1.00 0.00 H new ATOM 0 HG21 ILE A 31 -11.915 -1.564 -3.749 1.00 0.00 H new ATOM 0 HG22 ILE A 31 -12.486 -3.245 -3.876 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -13.039 -2.216 -2.533 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -8.812 -1.016 -0.444 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -8.812 -2.784 -0.647 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -8.515 -1.728 -2.048 1.00 0.00 H new ATOM 539 N GLY A 32 -9.542 -5.732 -1.635 1.00 0.00 N ATOM 540 CA GLY A 32 -8.332 -6.370 -1.150 1.00 0.00 C ATOM 541 C GLY A 32 -7.092 -5.541 -1.418 1.00 0.00 C ATOM 542 O GLY A 32 -6.952 -4.946 -2.487 1.00 0.00 O ATOM 0 H GLY A 32 -9.879 -6.078 -2.533 1.00 0.00 H new ATOM 0 HA2 GLY A 32 -8.423 -6.546 -0.078 1.00 0.00 H new ATOM 0 HA3 GLY A 32 -8.223 -7.345 -1.625 1.00 0.00 H new ATOM 546 N CYS A 33 -6.188 -5.500 -0.445 1.00 0.00 N ATOM 547 CA CYS A 33 -4.954 -4.736 -0.579 1.00 0.00 C ATOM 548 C CYS A 33 -4.382 -4.869 -1.987 1.00 0.00 C ATOM 549 O CYS A 33 -4.296 -5.961 -2.548 1.00 0.00 O ATOM 550 CB CYS A 33 -3.923 -5.208 0.449 1.00 0.00 C ATOM 551 SG CYS A 33 -2.620 -3.987 0.810 1.00 0.00 S ATOM 0 H CYS A 33 -6.287 -5.987 0.445 1.00 0.00 H new ATOM 0 HA CYS A 33 -5.184 -3.686 -0.397 1.00 0.00 H new ATOM 0 HB2 CYS A 33 -4.439 -5.458 1.376 1.00 0.00 H new ATOM 0 HB3 CYS A 33 -3.457 -6.124 0.086 1.00 0.00 H new ATOM 0 HG CYS A 33 -1.457 -4.499 0.533 1.00 0.00 H new ATOM 556 N PRO A 34 -3.981 -3.731 -2.573 1.00 0.00 N ATOM 557 CA PRO A 34 -3.409 -3.693 -3.922 1.00 0.00 C ATOM 558 C PRO A 34 -2.024 -4.328 -3.983 1.00 0.00 C ATOM 559 O PRO A 34 -1.467 -4.525 -5.064 1.00 0.00 O ATOM 560 CB PRO A 34 -3.326 -2.197 -4.231 1.00 0.00 C ATOM 561 CG PRO A 34 -3.242 -1.539 -2.897 1.00 0.00 C ATOM 562 CD PRO A 34 -4.054 -2.393 -1.962 1.00 0.00 C ATOM 0 HA PRO A 34 -4.011 -4.256 -4.635 1.00 0.00 H new ATOM 0 HB2 PRO A 34 -2.453 -1.967 -4.842 1.00 0.00 H new ATOM 0 HB3 PRO A 34 -4.201 -1.858 -4.785 1.00 0.00 H new ATOM 0 HG2 PRO A 34 -2.207 -1.468 -2.561 1.00 0.00 H new ATOM 0 HG3 PRO A 34 -3.634 -0.523 -2.938 1.00 0.00 H new ATOM 0 HD2 PRO A 34 -3.641 -2.389 -0.953 1.00 0.00 H new ATOM 0 HD3 PRO A 34 -5.083 -2.041 -1.887 1.00 0.00 H new ATOM 570 N LEU A 35 -1.473 -4.646 -2.817 1.00 0.00 N ATOM 571 CA LEU A 35 -0.151 -5.259 -2.737 1.00 0.00 C ATOM 572 C LEU A 35 -0.253 -6.716 -2.295 1.00 0.00 C ATOM 573 O LEU A 35 0.728 -7.309 -1.846 1.00 0.00 O ATOM 574 CB LEU A 35 0.737 -4.480 -1.766 1.00 0.00 C ATOM 575 CG LEU A 35 1.071 -3.043 -2.168 1.00 0.00 C ATOM 576 CD1 LEU A 35 1.669 -2.285 -0.993 1.00 0.00 C ATOM 577 CD2 LEU A 35 2.024 -3.029 -3.354 1.00 0.00 C ATOM 0 H LEU A 35 -1.921 -4.490 -1.914 1.00 0.00 H new ATOM 0 HA LEU A 35 0.297 -5.230 -3.730 1.00 0.00 H new ATOM 0 HB2 LEU A 35 0.246 -4.459 -0.793 1.00 0.00 H new ATOM 0 HB3 LEU A 35 1.671 -5.027 -1.640 1.00 0.00 H new ATOM 0 HG LEU A 35 0.148 -2.545 -2.463 1.00 0.00 H new ATOM 0 HD11 LEU A 35 1.900 -1.264 -1.298 1.00 0.00 H new ATOM 0 HD12 LEU A 35 0.953 -2.265 -0.171 1.00 0.00 H new ATOM 0 HD13 LEU A 35 2.583 -2.782 -0.666 1.00 0.00 H new ATOM 0 HD21 LEU A 35 2.251 -1.998 -3.626 1.00 0.00 H new ATOM 0 HD22 LEU A 35 2.946 -3.545 -3.086 1.00 0.00 H new ATOM 0 HD23 LEU A 35 1.559 -3.534 -4.201 1.00 0.00 H new ATOM 589 N VAL A 36 -1.446 -7.287 -2.427 1.00 0.00 N ATOM 590 CA VAL A 36 -1.675 -8.675 -2.044 1.00 0.00 C ATOM 591 C VAL A 36 -1.023 -8.990 -0.702 1.00 0.00 C ATOM 592 O VAL A 36 -0.519 -10.093 -0.487 1.00 0.00 O ATOM 593 CB VAL A 36 -1.131 -9.648 -3.107 1.00 0.00 C ATOM 594 CG1 VAL A 36 -1.740 -9.347 -4.468 1.00 0.00 C ATOM 595 CG2 VAL A 36 0.388 -9.578 -3.166 1.00 0.00 C ATOM 0 H VAL A 36 -2.269 -6.810 -2.796 1.00 0.00 H new ATOM 0 HA VAL A 36 -2.754 -8.806 -1.960 1.00 0.00 H new ATOM 0 HB VAL A 36 -1.414 -10.662 -2.825 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -1.344 -10.044 -5.206 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -2.823 -9.453 -4.413 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -1.490 -8.327 -4.761 1.00 0.00 H new ATOM 0 HG21 VAL A 36 0.755 -10.272 -3.922 1.00 0.00 H new ATOM 0 HG22 VAL A 36 0.696 -8.565 -3.423 1.00 0.00 H new ATOM 0 HG23 VAL A 36 0.803 -9.847 -2.195 1.00 0.00 H new ATOM 605 N CYS A 37 -1.036 -8.013 0.199 1.00 0.00 N ATOM 606 CA CYS A 37 -0.446 -8.185 1.522 1.00 0.00 C ATOM 607 C CYS A 37 -1.191 -9.255 2.315 1.00 0.00 C ATOM 608 O CYS A 37 -0.629 -9.879 3.214 1.00 0.00 O ATOM 609 CB CYS A 37 -0.467 -6.861 2.288 1.00 0.00 C ATOM 610 SG CYS A 37 -1.973 -6.598 3.279 1.00 0.00 S ATOM 0 H CYS A 37 -1.448 -7.094 0.037 1.00 0.00 H new ATOM 0 HA CYS A 37 0.587 -8.507 1.393 1.00 0.00 H new ATOM 0 HB2 CYS A 37 0.400 -6.821 2.947 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -0.365 -6.041 1.577 1.00 0.00 H new ATOM 0 HG CYS A 37 -2.681 -5.645 2.749 1.00 0.00 H new ATOM 615 N GLY A 38 -2.459 -9.463 1.973 1.00 0.00 N ATOM 616 CA GLY A 38 -3.259 -10.458 2.661 1.00 0.00 C ATOM 617 C GLY A 38 -4.141 -9.852 3.735 1.00 0.00 C ATOM 618 O GLY A 38 -4.168 -10.330 4.868 1.00 0.00 O ATOM 0 H GLY A 38 -2.946 -8.960 1.231 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -3.882 -10.983 1.937 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -2.601 -11.200 3.112 1.00 0.00 H new ATOM 622 N ALA A 39 -4.863 -8.795 3.378 1.00 0.00 N ATOM 623 CA ALA A 39 -5.749 -8.122 4.319 1.00 0.00 C ATOM 624 C ALA A 39 -6.891 -7.419 3.592 1.00 0.00 C ATOM 625 O ALA A 39 -6.667 -6.674 2.637 1.00 0.00 O ATOM 626 CB ALA A 39 -4.967 -7.127 5.163 1.00 0.00 C ATOM 0 H ALA A 39 -4.851 -8.386 2.444 1.00 0.00 H new ATOM 0 HA ALA A 39 -6.181 -8.877 4.975 1.00 0.00 H new ATOM 0 HB1 ALA A 39 -5.642 -6.632 5.861 1.00 0.00 H new ATOM 0 HB2 ALA A 39 -4.191 -7.653 5.720 1.00 0.00 H new ATOM 0 HB3 ALA A 39 -4.507 -6.382 4.514 1.00 0.00 H new ATOM 632 N VAL A 40 -8.115 -7.661 4.048 1.00 0.00 N ATOM 633 CA VAL A 40 -9.292 -7.051 3.441 1.00 0.00 C ATOM 634 C VAL A 40 -9.784 -5.866 4.265 1.00 0.00 C ATOM 635 O VAL A 40 -10.191 -6.023 5.416 1.00 0.00 O ATOM 636 CB VAL A 40 -10.438 -8.069 3.291 1.00 0.00 C ATOM 637 CG1 VAL A 40 -11.680 -7.396 2.726 1.00 0.00 C ATOM 638 CG2 VAL A 40 -10.006 -9.232 2.412 1.00 0.00 C ATOM 0 H VAL A 40 -8.318 -8.276 4.836 1.00 0.00 H new ATOM 0 HA VAL A 40 -8.993 -6.703 2.452 1.00 0.00 H new ATOM 0 HB VAL A 40 -10.683 -8.461 4.278 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -12.479 -8.131 2.627 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -12.000 -6.600 3.398 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.452 -6.974 1.747 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -10.828 -9.941 2.317 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -9.732 -8.860 1.425 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -9.148 -9.730 2.863 1.00 0.00 H new ATOM 648 N PHE A 41 -9.743 -4.680 3.667 1.00 0.00 N ATOM 649 CA PHE A 41 -10.184 -3.467 4.346 1.00 0.00 C ATOM 650 C PHE A 41 -11.070 -2.624 3.433 1.00 0.00 C ATOM 651 O PHE A 41 -11.005 -2.737 2.208 1.00 0.00 O ATOM 652 CB PHE A 41 -8.977 -2.645 4.803 1.00 0.00 C ATOM 653 CG PHE A 41 -7.826 -2.684 3.840 1.00 0.00 C ATOM 654 CD1 PHE A 41 -6.880 -3.694 3.911 1.00 0.00 C ATOM 655 CD2 PHE A 41 -7.689 -1.710 2.864 1.00 0.00 C ATOM 656 CE1 PHE A 41 -5.819 -3.733 3.025 1.00 0.00 C ATOM 657 CE2 PHE A 41 -6.630 -1.745 1.976 1.00 0.00 C ATOM 658 CZ PHE A 41 -5.694 -2.757 2.057 1.00 0.00 C ATOM 0 H PHE A 41 -9.409 -4.533 2.714 1.00 0.00 H new ATOM 0 HA PHE A 41 -10.767 -3.761 5.219 1.00 0.00 H new ATOM 0 HB2 PHE A 41 -9.286 -1.609 4.946 1.00 0.00 H new ATOM 0 HB3 PHE A 41 -8.642 -3.014 5.772 1.00 0.00 H new ATOM 0 HD1 PHE A 41 -6.972 -4.460 4.667 1.00 0.00 H new ATOM 0 HD2 PHE A 41 -8.417 -0.915 2.796 1.00 0.00 H new ATOM 0 HE1 PHE A 41 -5.089 -4.526 3.090 1.00 0.00 H new ATOM 0 HE2 PHE A 41 -6.535 -0.981 1.219 1.00 0.00 H new ATOM 0 HZ PHE A 41 -4.866 -2.785 1.364 1.00 0.00 H new ATOM 668 N HIS A 42 -11.900 -1.780 4.038 1.00 0.00 N ATOM 669 CA HIS A 42 -12.800 -0.918 3.280 1.00 0.00 C ATOM 670 C HIS A 42 -12.015 0.004 2.351 1.00 0.00 C ATOM 671 O HIS A 42 -11.035 0.625 2.760 1.00 0.00 O ATOM 672 CB HIS A 42 -13.665 -0.088 4.229 1.00 0.00 C ATOM 673 CG HIS A 42 -14.811 -0.851 4.817 1.00 0.00 C ATOM 674 ND1 HIS A 42 -15.989 -1.081 4.137 1.00 0.00 N ATOM 675 CD2 HIS A 42 -14.956 -1.440 6.027 1.00 0.00 C ATOM 676 CE1 HIS A 42 -16.809 -1.776 4.905 1.00 0.00 C ATOM 677 NE2 HIS A 42 -16.206 -2.008 6.057 1.00 0.00 N ATOM 0 H HIS A 42 -11.968 -1.675 5.050 1.00 0.00 H new ATOM 0 HA HIS A 42 -13.446 -1.553 2.673 1.00 0.00 H new ATOM 0 HB2 HIS A 42 -13.040 0.293 5.037 1.00 0.00 H new ATOM 0 HB3 HIS A 42 -14.053 0.777 3.691 1.00 0.00 H new ATOM 0 HD1 HIS A 42 -16.195 -0.764 3.190 1.00 0.00 H new ATOM 0 HD2 HIS A 42 -14.225 -1.460 6.821 1.00 0.00 H new ATOM 0 HE1 HIS A 42 -17.804 -2.100 4.636 1.00 0.00 H new ATOM 685 N SER A 43 -12.454 0.086 1.099 1.00 0.00 N ATOM 686 CA SER A 43 -11.790 0.928 0.110 1.00 0.00 C ATOM 687 C SER A 43 -11.292 2.223 0.746 1.00 0.00 C ATOM 688 O SER A 43 -10.172 2.664 0.488 1.00 0.00 O ATOM 689 CB SER A 43 -12.744 1.246 -1.043 1.00 0.00 C ATOM 690 OG SER A 43 -13.840 2.027 -0.597 1.00 0.00 O ATOM 0 H SER A 43 -13.266 -0.420 0.745 1.00 0.00 H new ATOM 0 HA SER A 43 -10.931 0.381 -0.279 1.00 0.00 H new ATOM 0 HB2 SER A 43 -12.207 1.781 -1.827 1.00 0.00 H new ATOM 0 HB3 SER A 43 -13.110 0.318 -1.483 1.00 0.00 H new ATOM 0 HG SER A 43 -14.233 1.614 0.200 1.00 0.00 H new ATOM 696 N CYS A 44 -12.133 2.827 1.578 1.00 0.00 N ATOM 697 CA CYS A 44 -11.781 4.072 2.251 1.00 0.00 C ATOM 698 C CYS A 44 -10.689 3.838 3.291 1.00 0.00 C ATOM 699 O CYS A 44 -9.777 4.651 3.444 1.00 0.00 O ATOM 700 CB CYS A 44 -13.015 4.681 2.920 1.00 0.00 C ATOM 701 SG CYS A 44 -13.555 3.805 4.423 1.00 0.00 S ATOM 0 H CYS A 44 -13.063 2.475 1.803 1.00 0.00 H new ATOM 0 HA CYS A 44 -11.402 4.767 1.501 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -12.802 5.719 3.174 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -13.836 4.691 2.203 1.00 0.00 H new ATOM 0 HG CYS A 44 -14.812 4.054 4.642 1.00 0.00 H new ATOM 706 N LYS A 45 -10.788 2.720 4.003 1.00 0.00 N ATOM 707 CA LYS A 45 -9.809 2.377 5.028 1.00 0.00 C ATOM 708 C LYS A 45 -8.452 2.071 4.403 1.00 0.00 C ATOM 709 O LYS A 45 -7.424 2.108 5.079 1.00 0.00 O ATOM 710 CB LYS A 45 -10.291 1.172 5.839 1.00 0.00 C ATOM 711 CG LYS A 45 -11.476 1.480 6.739 1.00 0.00 C ATOM 712 CD LYS A 45 -11.073 2.360 7.910 1.00 0.00 C ATOM 713 CE LYS A 45 -12.232 3.224 8.383 1.00 0.00 C ATOM 714 NZ LYS A 45 -11.763 4.515 8.958 1.00 0.00 N ATOM 0 H LYS A 45 -11.536 2.036 3.889 1.00 0.00 H new ATOM 0 HA LYS A 45 -9.699 3.235 5.692 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -10.564 0.369 5.154 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -9.467 0.803 6.450 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -12.254 1.977 6.160 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -11.902 0.549 7.112 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -10.724 1.736 8.732 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -10.239 2.997 7.617 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -12.903 3.421 7.547 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -12.808 2.681 9.132 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -12.535 5.211 8.923 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -11.472 4.370 9.946 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -10.954 4.867 8.407 1.00 0.00 H new ATOM 728 N ALA A 46 -8.456 1.771 3.108 1.00 0.00 N ATOM 729 CA ALA A 46 -7.224 1.463 2.391 1.00 0.00 C ATOM 730 C ALA A 46 -6.210 2.592 2.533 1.00 0.00 C ATOM 731 O ALA A 46 -5.013 2.349 2.693 1.00 0.00 O ATOM 732 CB ALA A 46 -7.520 1.198 0.923 1.00 0.00 C ATOM 0 H ALA A 46 -9.298 1.735 2.534 1.00 0.00 H new ATOM 0 HA ALA A 46 -6.792 0.564 2.831 1.00 0.00 H new ATOM 0 HB1 ALA A 46 -6.591 0.969 0.400 1.00 0.00 H new ATOM 0 HB2 ALA A 46 -8.203 0.353 0.836 1.00 0.00 H new ATOM 0 HB3 ALA A 46 -7.978 2.082 0.479 1.00 0.00 H new ATOM 738 N ASP A 47 -6.694 3.828 2.473 1.00 0.00 N ATOM 739 CA ASP A 47 -5.829 4.995 2.595 1.00 0.00 C ATOM 740 C ASP A 47 -5.113 5.003 3.942 1.00 0.00 C ATOM 741 O ASP A 47 -3.977 5.463 4.048 1.00 0.00 O ATOM 742 CB ASP A 47 -6.643 6.280 2.429 1.00 0.00 C ATOM 743 CG ASP A 47 -5.765 7.507 2.286 1.00 0.00 C ATOM 744 OD1 ASP A 47 -4.657 7.514 2.863 1.00 0.00 O ATOM 745 OD2 ASP A 47 -6.186 8.462 1.599 1.00 0.00 O ATOM 0 H ASP A 47 -7.681 4.047 2.341 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.079 4.944 1.805 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.283 6.190 1.551 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.299 6.405 3.290 1.00 0.00 H new ATOM 750 N GLU A 48 -5.786 4.491 4.967 1.00 0.00 N ATOM 751 CA GLU A 48 -5.214 4.441 6.307 1.00 0.00 C ATOM 752 C GLU A 48 -4.473 3.126 6.534 1.00 0.00 C ATOM 753 O GLU A 48 -3.539 3.056 7.334 1.00 0.00 O ATOM 754 CB GLU A 48 -6.311 4.609 7.361 1.00 0.00 C ATOM 755 CG GLU A 48 -7.124 3.347 7.600 1.00 0.00 C ATOM 756 CD GLU A 48 -7.767 3.319 8.973 1.00 0.00 C ATOM 757 OE1 GLU A 48 -7.290 4.048 9.867 1.00 0.00 O ATOM 758 OE2 GLU A 48 -8.749 2.568 9.151 1.00 0.00 O ATOM 0 H GLU A 48 -6.727 4.105 4.895 1.00 0.00 H new ATOM 0 HA GLU A 48 -4.502 5.261 6.400 1.00 0.00 H new ATOM 0 HB2 GLU A 48 -5.855 4.921 8.301 1.00 0.00 H new ATOM 0 HB3 GLU A 48 -6.982 5.410 7.051 1.00 0.00 H new ATOM 0 HG2 GLU A 48 -7.900 3.269 6.838 1.00 0.00 H new ATOM 0 HG3 GLU A 48 -6.478 2.476 7.488 1.00 0.00 H new ATOM 765 N HIS A 49 -4.897 2.085 5.824 1.00 0.00 N ATOM 766 CA HIS A 49 -4.274 0.772 5.947 1.00 0.00 C ATOM 767 C HIS A 49 -2.842 0.798 5.422 1.00 0.00 C ATOM 768 O HIS A 49 -1.919 0.324 6.084 1.00 0.00 O ATOM 769 CB HIS A 49 -5.089 -0.276 5.188 1.00 0.00 C ATOM 770 CG HIS A 49 -4.374 -1.580 5.013 1.00 0.00 C ATOM 771 ND1 HIS A 49 -3.594 -2.035 4.004 1.00 0.00 N flip ATOM 772 CD2 HIS A 49 -4.419 -2.594 5.947 1.00 0.00 C flip ATOM 773 CE1 HIS A 49 -3.186 -3.301 4.344 1.00 0.00 C flip ATOM 774 NE2 HIS A 49 -3.697 -3.614 5.521 1.00 0.00 N flip ATOM 0 H HIS A 49 -5.669 2.125 5.158 1.00 0.00 H new ATOM 0 HA HIS A 49 -4.250 0.507 7.004 1.00 0.00 H new ATOM 0 HB2 HIS A 49 -6.024 -0.452 5.720 1.00 0.00 H new ATOM 0 HB3 HIS A 49 -5.350 0.120 4.207 1.00 0.00 H new ATOM 0 HD2 HIS A 49 -4.960 -2.559 6.881 1.00 0.00 H new ATOM 0 HE1 HIS A 49 -2.550 -3.938 3.746 1.00 0.00 H new ATOM 0 HE2 HIS A 49 -3.558 -4.494 6.017 1.00 0.00 H new ATOM 782 N ARG A 50 -2.665 1.355 4.228 1.00 0.00 N ATOM 783 CA ARG A 50 -1.346 1.441 3.614 1.00 0.00 C ATOM 784 C ARG A 50 -0.301 1.894 4.630 1.00 0.00 C ATOM 785 O ARG A 50 0.873 1.534 4.532 1.00 0.00 O ATOM 786 CB ARG A 50 -1.373 2.409 2.430 1.00 0.00 C ATOM 787 CG ARG A 50 -1.276 3.871 2.836 1.00 0.00 C ATOM 788 CD ARG A 50 -1.077 4.772 1.627 1.00 0.00 C ATOM 789 NE ARG A 50 -2.143 4.612 0.642 1.00 0.00 N ATOM 790 CZ ARG A 50 -2.008 4.915 -0.644 1.00 0.00 C ATOM 791 NH1 ARG A 50 -0.857 5.393 -1.098 1.00 0.00 N ATOM 792 NH2 ARG A 50 -3.024 4.741 -1.478 1.00 0.00 N ATOM 0 H ARG A 50 -3.418 1.753 3.667 1.00 0.00 H new ATOM 0 HA ARG A 50 -1.074 0.448 3.257 1.00 0.00 H new ATOM 0 HB2 ARG A 50 -0.548 2.172 1.759 1.00 0.00 H new ATOM 0 HB3 ARG A 50 -2.295 2.257 1.868 1.00 0.00 H new ATOM 0 HG2 ARG A 50 -2.183 4.164 3.364 1.00 0.00 H new ATOM 0 HG3 ARG A 50 -0.446 4.003 3.530 1.00 0.00 H new ATOM 0 HD2 ARG A 50 -1.038 5.812 1.953 1.00 0.00 H new ATOM 0 HD3 ARG A 50 -0.117 4.547 1.162 1.00 0.00 H new ATOM 0 HE ARG A 50 -3.041 4.247 0.959 1.00 0.00 H new ATOM 0 HH11 ARG A 50 -0.074 5.528 -0.459 1.00 0.00 H new ATOM 0 HH12 ARG A 50 -0.755 5.625 -2.086 1.00 0.00 H new ATOM 0 HH21 ARG A 50 -3.911 4.374 -1.132 1.00 0.00 H new ATOM 0 HH22 ARG A 50 -2.919 4.974 -2.465 1.00 0.00 H new ATOM 806 N LEU A 51 -0.735 2.685 5.605 1.00 0.00 N ATOM 807 CA LEU A 51 0.162 3.187 6.639 1.00 0.00 C ATOM 808 C LEU A 51 0.784 2.038 7.426 1.00 0.00 C ATOM 809 O LEU A 51 2.001 1.984 7.610 1.00 0.00 O ATOM 810 CB LEU A 51 -0.593 4.120 7.588 1.00 0.00 C ATOM 811 CG LEU A 51 -1.256 5.339 6.945 1.00 0.00 C ATOM 812 CD1 LEU A 51 -2.329 5.908 7.859 1.00 0.00 C ATOM 813 CD2 LEU A 51 -0.215 6.400 6.616 1.00 0.00 C ATOM 0 H LEU A 51 -1.703 2.992 5.701 1.00 0.00 H new ATOM 0 HA LEU A 51 0.962 3.744 6.151 1.00 0.00 H new ATOM 0 HB2 LEU A 51 -1.362 3.541 8.099 1.00 0.00 H new ATOM 0 HB3 LEU A 51 0.103 4.470 8.351 1.00 0.00 H new ATOM 0 HG LEU A 51 -1.730 5.023 6.016 1.00 0.00 H new ATOM 0 HD11 LEU A 51 -2.789 6.775 7.384 1.00 0.00 H new ATOM 0 HD12 LEU A 51 -3.089 5.149 8.044 1.00 0.00 H new ATOM 0 HD13 LEU A 51 -1.879 6.209 8.805 1.00 0.00 H new ATOM 0 HD21 LEU A 51 -0.704 7.260 6.159 1.00 0.00 H new ATOM 0 HD22 LEU A 51 0.288 6.712 7.531 1.00 0.00 H new ATOM 0 HD23 LEU A 51 0.517 5.988 5.922 1.00 0.00 H new ATOM 825 N LEU A 52 -0.058 1.120 7.887 1.00 0.00 N ATOM 826 CA LEU A 52 0.408 -0.031 8.652 1.00 0.00 C ATOM 827 C LEU A 52 0.905 -1.136 7.726 1.00 0.00 C ATOM 828 O LEU A 52 1.959 -1.730 7.959 1.00 0.00 O ATOM 829 CB LEU A 52 -0.714 -0.564 9.545 1.00 0.00 C ATOM 830 CG LEU A 52 -1.428 0.470 10.415 1.00 0.00 C ATOM 831 CD1 LEU A 52 -2.600 1.083 9.662 1.00 0.00 C ATOM 832 CD2 LEU A 52 -1.900 -0.162 11.716 1.00 0.00 C ATOM 0 H LEU A 52 -1.068 1.150 7.744 1.00 0.00 H new ATOM 0 HA LEU A 52 1.239 0.293 9.278 1.00 0.00 H new ATOM 0 HB2 LEU A 52 -1.456 -1.050 8.911 1.00 0.00 H new ATOM 0 HB3 LEU A 52 -0.298 -1.333 10.197 1.00 0.00 H new ATOM 0 HG LEU A 52 -0.721 1.264 10.656 1.00 0.00 H new ATOM 0 HD11 LEU A 52 -3.097 1.817 10.297 1.00 0.00 H new ATOM 0 HD12 LEU A 52 -2.236 1.572 8.758 1.00 0.00 H new ATOM 0 HD13 LEU A 52 -3.308 0.300 9.391 1.00 0.00 H new ATOM 0 HD21 LEU A 52 -2.406 0.589 12.323 1.00 0.00 H new ATOM 0 HD22 LEU A 52 -2.591 -0.976 11.496 1.00 0.00 H new ATOM 0 HD23 LEU A 52 -1.042 -0.552 12.263 1.00 0.00 H new ATOM 844 N CYS A 53 0.142 -1.406 6.672 1.00 0.00 N ATOM 845 CA CYS A 53 0.504 -2.438 5.709 1.00 0.00 C ATOM 846 C CYS A 53 2.019 -2.522 5.546 1.00 0.00 C ATOM 847 O CYS A 53 2.690 -1.541 5.226 1.00 0.00 O ATOM 848 CB CYS A 53 -0.150 -2.153 4.355 1.00 0.00 C ATOM 849 SG CYS A 53 0.186 -3.417 3.086 1.00 0.00 S ATOM 0 H CYS A 53 -0.732 -0.923 6.463 1.00 0.00 H new ATOM 0 HA CYS A 53 0.143 -3.395 6.086 1.00 0.00 H new ATOM 0 HB2 CYS A 53 -1.228 -2.071 4.494 1.00 0.00 H new ATOM 0 HB3 CYS A 53 0.199 -1.187 3.991 1.00 0.00 H new ATOM 0 HG CYS A 53 -0.859 -3.557 2.326 1.00 0.00 H new ATOM 854 N PRO A 54 2.572 -3.723 5.771 1.00 0.00 N ATOM 855 CA PRO A 54 4.013 -3.966 5.655 1.00 0.00 C ATOM 856 C PRO A 54 4.496 -3.905 4.210 1.00 0.00 C ATOM 857 O PRO A 54 5.499 -3.258 3.907 1.00 0.00 O ATOM 858 CB PRO A 54 4.181 -5.380 6.216 1.00 0.00 C ATOM 859 CG PRO A 54 2.857 -6.029 6.010 1.00 0.00 C ATOM 860 CD PRO A 54 1.833 -4.938 6.156 1.00 0.00 C ATOM 0 HA PRO A 54 4.597 -3.212 6.182 1.00 0.00 H new ATOM 0 HB2 PRO A 54 4.972 -5.921 5.696 1.00 0.00 H new ATOM 0 HB3 PRO A 54 4.451 -5.358 7.272 1.00 0.00 H new ATOM 0 HG2 PRO A 54 2.798 -6.490 5.024 1.00 0.00 H new ATOM 0 HG3 PRO A 54 2.692 -6.819 6.742 1.00 0.00 H new ATOM 0 HD2 PRO A 54 0.972 -5.106 5.510 1.00 0.00 H new ATOM 0 HD3 PRO A 54 1.457 -4.873 7.177 1.00 0.00 H new ATOM 868 N PHE A 55 3.777 -4.582 3.321 1.00 0.00 N ATOM 869 CA PHE A 55 4.133 -4.606 1.907 1.00 0.00 C ATOM 870 C PHE A 55 4.429 -3.198 1.398 1.00 0.00 C ATOM 871 O PHE A 55 5.329 -2.999 0.583 1.00 0.00 O ATOM 872 CB PHE A 55 3.004 -5.231 1.085 1.00 0.00 C ATOM 873 CG PHE A 55 3.135 -6.719 0.922 1.00 0.00 C ATOM 874 CD1 PHE A 55 3.291 -7.539 2.028 1.00 0.00 C ATOM 875 CD2 PHE A 55 3.101 -7.296 -0.337 1.00 0.00 C ATOM 876 CE1 PHE A 55 3.413 -8.908 1.880 1.00 0.00 C ATOM 877 CE2 PHE A 55 3.221 -8.665 -0.490 1.00 0.00 C ATOM 878 CZ PHE A 55 3.376 -9.472 0.620 1.00 0.00 C ATOM 0 H PHE A 55 2.944 -5.122 3.555 1.00 0.00 H new ATOM 0 HA PHE A 55 5.032 -5.211 1.794 1.00 0.00 H new ATOM 0 HB2 PHE A 55 2.050 -5.008 1.564 1.00 0.00 H new ATOM 0 HB3 PHE A 55 2.982 -4.766 0.099 1.00 0.00 H new ATOM 0 HD1 PHE A 55 3.318 -7.104 3.016 1.00 0.00 H new ATOM 0 HD2 PHE A 55 2.979 -6.670 -1.208 1.00 0.00 H new ATOM 0 HE1 PHE A 55 3.537 -9.536 2.750 1.00 0.00 H new ATOM 0 HE2 PHE A 55 3.194 -9.103 -1.477 1.00 0.00 H new ATOM 0 HZ PHE A 55 3.468 -10.542 0.503 1.00 0.00 H new ATOM 888 N GLU A 56 3.663 -2.226 1.883 1.00 0.00 N ATOM 889 CA GLU A 56 3.842 -0.837 1.476 1.00 0.00 C ATOM 890 C GLU A 56 5.324 -0.484 1.383 1.00 0.00 C ATOM 891 O GLU A 56 6.122 -0.881 2.232 1.00 0.00 O ATOM 892 CB GLU A 56 3.144 0.101 2.463 1.00 0.00 C ATOM 893 CG GLU A 56 2.644 1.388 1.829 1.00 0.00 C ATOM 894 CD GLU A 56 1.968 1.156 0.492 1.00 0.00 C ATOM 895 OE1 GLU A 56 0.884 0.537 0.476 1.00 0.00 O ATOM 896 OE2 GLU A 56 2.523 1.593 -0.538 1.00 0.00 O ATOM 0 H GLU A 56 2.913 -2.375 2.558 1.00 0.00 H new ATOM 0 HA GLU A 56 3.394 -0.714 0.490 1.00 0.00 H new ATOM 0 HB2 GLU A 56 2.302 -0.423 2.915 1.00 0.00 H new ATOM 0 HB3 GLU A 56 3.836 0.347 3.268 1.00 0.00 H new ATOM 0 HG2 GLU A 56 1.942 1.874 2.507 1.00 0.00 H new ATOM 0 HG3 GLU A 56 3.482 2.072 1.694 1.00 0.00 H new ATOM 903 N ARG A 57 5.683 0.263 0.345 1.00 0.00 N ATOM 904 CA ARG A 57 7.069 0.668 0.139 1.00 0.00 C ATOM 905 C ARG A 57 7.544 1.575 1.270 1.00 0.00 C ATOM 906 O ARG A 57 6.925 2.599 1.560 1.00 0.00 O ATOM 907 CB ARG A 57 7.218 1.388 -1.203 1.00 0.00 C ATOM 908 CG ARG A 57 8.589 2.011 -1.411 1.00 0.00 C ATOM 909 CD ARG A 57 8.789 2.446 -2.854 1.00 0.00 C ATOM 910 NE ARG A 57 9.075 1.314 -3.732 1.00 0.00 N ATOM 911 CZ ARG A 57 8.864 1.331 -5.044 1.00 0.00 C ATOM 912 NH1 ARG A 57 8.370 2.415 -5.626 1.00 0.00 N ATOM 913 NH2 ARG A 57 9.149 0.261 -5.776 1.00 0.00 N ATOM 0 H ARG A 57 5.034 0.600 -0.366 1.00 0.00 H new ATOM 0 HA ARG A 57 7.687 -0.230 0.133 1.00 0.00 H new ATOM 0 HB2 ARG A 57 7.024 0.680 -2.009 1.00 0.00 H new ATOM 0 HB3 ARG A 57 6.459 2.168 -1.274 1.00 0.00 H new ATOM 0 HG2 ARG A 57 8.703 2.871 -0.751 1.00 0.00 H new ATOM 0 HG3 ARG A 57 9.362 1.293 -1.136 1.00 0.00 H new ATOM 0 HD2 ARG A 57 7.894 2.960 -3.205 1.00 0.00 H new ATOM 0 HD3 ARG A 57 9.609 3.162 -2.907 1.00 0.00 H new ATOM 0 HE ARG A 57 9.457 0.465 -3.316 1.00 0.00 H new ATOM 0 HH11 ARG A 57 8.151 3.239 -5.067 1.00 0.00 H new ATOM 0 HH12 ARG A 57 8.209 2.425 -6.633 1.00 0.00 H new ATOM 0 HH21 ARG A 57 9.530 -0.574 -5.332 1.00 0.00 H new ATOM 0 HH22 ARG A 57 8.987 0.274 -6.783 1.00 0.00 H new ATOM 927 N VAL A 58 8.646 1.192 1.906 1.00 0.00 N ATOM 928 CA VAL A 58 9.205 1.970 3.005 1.00 0.00 C ATOM 929 C VAL A 58 10.729 1.952 2.972 1.00 0.00 C ATOM 930 O VAL A 58 11.355 0.959 2.602 1.00 0.00 O ATOM 931 CB VAL A 58 8.725 1.439 4.370 1.00 0.00 C ATOM 932 CG1 VAL A 58 7.207 1.356 4.407 1.00 0.00 C ATOM 933 CG2 VAL A 58 9.349 0.082 4.662 1.00 0.00 C ATOM 0 H VAL A 58 9.170 0.347 1.679 1.00 0.00 H new ATOM 0 HA VAL A 58 8.854 2.994 2.878 1.00 0.00 H new ATOM 0 HB VAL A 58 9.045 2.135 5.145 1.00 0.00 H new ATOM 0 HG11 VAL A 58 6.887 0.979 5.378 1.00 0.00 H new ATOM 0 HG12 VAL A 58 6.784 2.348 4.245 1.00 0.00 H new ATOM 0 HG13 VAL A 58 6.860 0.682 3.624 1.00 0.00 H new ATOM 0 HG21 VAL A 58 9.000 -0.279 5.629 1.00 0.00 H new ATOM 0 HG22 VAL A 58 9.060 -0.626 3.885 1.00 0.00 H new ATOM 0 HG23 VAL A 58 10.435 0.177 4.681 1.00 0.00 H new ATOM 943 N PRO A 59 11.342 3.077 3.370 1.00 0.00 N ATOM 944 CA PRO A 59 12.801 3.215 3.396 1.00 0.00 C ATOM 945 C PRO A 59 13.445 2.363 4.484 1.00 0.00 C ATOM 946 O PRO A 59 12.865 2.157 5.550 1.00 0.00 O ATOM 947 CB PRO A 59 13.011 4.703 3.688 1.00 0.00 C ATOM 948 CG PRO A 59 11.774 5.127 4.401 1.00 0.00 C ATOM 949 CD PRO A 59 10.659 4.299 3.825 1.00 0.00 C ATOM 0 HA PRO A 59 13.259 2.880 2.465 1.00 0.00 H new ATOM 0 HB2 PRO A 59 13.897 4.865 4.302 1.00 0.00 H new ATOM 0 HB3 PRO A 59 13.152 5.271 2.768 1.00 0.00 H new ATOM 0 HG2 PRO A 59 11.867 4.963 5.475 1.00 0.00 H new ATOM 0 HG3 PRO A 59 11.585 6.191 4.256 1.00 0.00 H new ATOM 0 HD2 PRO A 59 9.895 4.079 4.571 1.00 0.00 H new ATOM 0 HD3 PRO A 59 10.162 4.812 3.002 1.00 0.00 H new ATOM 957 N CYS A 60 14.648 1.871 4.209 1.00 0.00 N ATOM 958 CA CYS A 60 15.372 1.040 5.164 1.00 0.00 C ATOM 959 C CYS A 60 15.213 1.579 6.583 1.00 0.00 C ATOM 960 O CYS A 60 15.402 2.770 6.832 1.00 0.00 O ATOM 961 CB CYS A 60 16.855 0.976 4.795 1.00 0.00 C ATOM 962 SG CYS A 60 17.915 0.266 6.095 1.00 0.00 S ATOM 0 H CYS A 60 15.143 2.033 3.332 1.00 0.00 H new ATOM 0 HA CYS A 60 14.951 0.035 5.126 1.00 0.00 H new ATOM 0 HB2 CYS A 60 16.967 0.384 3.886 1.00 0.00 H new ATOM 0 HB3 CYS A 60 17.205 1.982 4.565 1.00 0.00 H new ATOM 0 HG CYS A 60 19.102 0.791 6.021 1.00 0.00 H new ATOM 967 N LEU A 61 14.864 0.693 7.510 1.00 0.00 N ATOM 968 CA LEU A 61 14.680 1.079 8.905 1.00 0.00 C ATOM 969 C LEU A 61 15.725 2.105 9.329 1.00 0.00 C ATOM 970 O LEU A 61 15.410 3.084 10.004 1.00 0.00 O ATOM 971 CB LEU A 61 14.760 -0.152 9.809 1.00 0.00 C ATOM 972 CG LEU A 61 13.467 -0.953 9.971 1.00 0.00 C ATOM 973 CD1 LEU A 61 13.737 -2.262 10.696 1.00 0.00 C ATOM 974 CD2 LEU A 61 12.423 -0.134 10.715 1.00 0.00 C ATOM 0 H LEU A 61 14.703 -0.296 7.321 1.00 0.00 H new ATOM 0 HA LEU A 61 13.693 1.532 9.004 1.00 0.00 H new ATOM 0 HB2 LEU A 61 15.529 -0.817 9.416 1.00 0.00 H new ATOM 0 HB3 LEU A 61 15.091 0.169 10.797 1.00 0.00 H new ATOM 0 HG LEU A 61 13.079 -1.185 8.979 1.00 0.00 H new ATOM 0 HD11 LEU A 61 12.806 -2.818 10.802 1.00 0.00 H new ATOM 0 HD12 LEU A 61 14.450 -2.855 10.123 1.00 0.00 H new ATOM 0 HD13 LEU A 61 14.149 -2.053 11.683 1.00 0.00 H new ATOM 0 HD21 LEU A 61 11.510 -0.719 10.821 1.00 0.00 H new ATOM 0 HD22 LEU A 61 12.803 0.129 11.702 1.00 0.00 H new ATOM 0 HD23 LEU A 61 12.208 0.776 10.155 1.00 0.00 H new ATOM 986 N ASN A 62 16.971 1.874 8.927 1.00 0.00 N ATOM 987 CA ASN A 62 18.063 2.780 9.264 1.00 0.00 C ATOM 988 C ASN A 62 18.282 3.805 8.155 1.00 0.00 C ATOM 989 O ASN A 62 19.418 4.134 7.816 1.00 0.00 O ATOM 990 CB ASN A 62 19.351 1.991 9.507 1.00 0.00 C ATOM 991 CG ASN A 62 19.120 0.753 10.351 1.00 0.00 C ATOM 992 OD1 ASN A 62 19.081 -0.406 9.704 1.00 0.00 O flip ATOM 993 ND2 ASN A 62 18.979 0.837 11.571 1.00 0.00 N flip ATOM 0 H ASN A 62 17.249 1.068 8.368 1.00 0.00 H new ATOM 0 HA ASN A 62 17.793 3.311 10.177 1.00 0.00 H new ATOM 0 HB2 ASN A 62 19.781 1.699 8.549 1.00 0.00 H new ATOM 0 HB3 ASN A 62 20.080 2.634 10.001 1.00 0.00 H new ATOM 0 HD21 ASN A 62 19.016 1.749 12.027 1.00 0.00 H new ATOM 0 HD22 ASN A 62 18.825 -0.005 12.126 1.00 0.00 H new ATOM 1000 N SER A 63 17.186 4.306 7.595 1.00 0.00 N ATOM 1001 CA SER A 63 17.257 5.291 6.522 1.00 0.00 C ATOM 1002 C SER A 63 17.991 6.546 6.985 1.00 0.00 C ATOM 1003 O SER A 63 18.871 7.056 6.291 1.00 0.00 O ATOM 1004 CB SER A 63 15.852 5.656 6.042 1.00 0.00 C ATOM 1005 OG SER A 63 15.895 6.698 5.083 1.00 0.00 O ATOM 0 H SER A 63 16.238 4.046 7.867 1.00 0.00 H new ATOM 0 HA SER A 63 17.812 4.851 5.694 1.00 0.00 H new ATOM 0 HB2 SER A 63 15.373 4.778 5.608 1.00 0.00 H new ATOM 0 HB3 SER A 63 15.243 5.964 6.892 1.00 0.00 H new ATOM 0 HG SER A 63 14.984 6.912 4.791 1.00 0.00 H new ATOM 1011 N ASP A 64 17.622 7.039 8.162 1.00 0.00 N ATOM 1012 CA ASP A 64 18.244 8.234 8.720 1.00 0.00 C ATOM 1013 C ASP A 64 19.754 8.212 8.502 1.00 0.00 C ATOM 1014 O ASP A 64 20.344 9.205 8.077 1.00 0.00 O ATOM 1015 CB ASP A 64 17.934 8.347 10.213 1.00 0.00 C ATOM 1016 CG ASP A 64 18.192 9.739 10.755 1.00 0.00 C ATOM 1017 OD1 ASP A 64 19.142 10.394 10.278 1.00 0.00 O ATOM 1018 OD2 ASP A 64 17.444 10.173 11.655 1.00 0.00 O ATOM 0 H ASP A 64 16.895 6.629 8.748 1.00 0.00 H new ATOM 0 HA ASP A 64 17.832 9.102 8.205 1.00 0.00 H new ATOM 0 HB2 ASP A 64 16.891 8.081 10.386 1.00 0.00 H new ATOM 0 HB3 ASP A 64 18.542 7.628 10.763 1.00 0.00 H new ATOM 1023 N PHE A 65 20.373 7.074 8.797 1.00 0.00 N ATOM 1024 CA PHE A 65 21.814 6.924 8.635 1.00 0.00 C ATOM 1025 C PHE A 65 22.246 7.307 7.223 1.00 0.00 C ATOM 1026 O PHE A 65 23.265 7.969 7.031 1.00 0.00 O ATOM 1027 CB PHE A 65 22.235 5.484 8.936 1.00 0.00 C ATOM 1028 CG PHE A 65 22.384 5.197 10.403 1.00 0.00 C ATOM 1029 CD1 PHE A 65 21.285 4.841 11.168 1.00 0.00 C ATOM 1030 CD2 PHE A 65 23.623 5.283 11.017 1.00 0.00 C ATOM 1031 CE1 PHE A 65 21.419 4.576 12.518 1.00 0.00 C ATOM 1032 CE2 PHE A 65 23.763 5.019 12.366 1.00 0.00 C ATOM 1033 CZ PHE A 65 22.659 4.666 13.118 1.00 0.00 C ATOM 0 H PHE A 65 19.899 6.242 9.149 1.00 0.00 H new ATOM 0 HA PHE A 65 22.305 7.594 9.340 1.00 0.00 H new ATOM 0 HB2 PHE A 65 21.497 4.802 8.514 1.00 0.00 H new ATOM 0 HB3 PHE A 65 23.181 5.279 8.436 1.00 0.00 H new ATOM 0 HD1 PHE A 65 20.312 4.770 10.704 1.00 0.00 H new ATOM 0 HD2 PHE A 65 24.489 5.560 10.434 1.00 0.00 H new ATOM 0 HE1 PHE A 65 20.554 4.299 13.103 1.00 0.00 H new ATOM 0 HE2 PHE A 65 24.735 5.089 12.832 1.00 0.00 H new ATOM 0 HZ PHE A 65 22.766 4.461 14.173 1.00 0.00 H new ATOM 1043 N GLY A 66 21.462 6.885 6.235 1.00 0.00 N ATOM 1044 CA GLY A 66 21.779 7.192 4.853 1.00 0.00 C ATOM 1045 C GLY A 66 21.717 5.970 3.958 1.00 0.00 C ATOM 1046 O GLY A 66 22.636 5.713 3.180 1.00 0.00 O ATOM 0 H GLY A 66 20.613 6.336 6.368 1.00 0.00 H new ATOM 0 HA2 GLY A 66 21.084 7.945 4.483 1.00 0.00 H new ATOM 0 HA3 GLY A 66 22.777 7.627 4.800 1.00 0.00 H new ATOM 1050 N CYS A 67 20.631 5.212 4.069 1.00 0.00 N ATOM 1051 CA CYS A 67 20.453 4.009 3.266 1.00 0.00 C ATOM 1052 C CYS A 67 19.379 4.219 2.202 1.00 0.00 C ATOM 1053 O CYS A 67 18.190 4.338 2.500 1.00 0.00 O ATOM 1054 CB CYS A 67 20.076 2.825 4.159 1.00 0.00 C ATOM 1055 SG CYS A 67 20.618 1.208 3.519 1.00 0.00 S ATOM 0 H CYS A 67 19.861 5.410 4.708 1.00 0.00 H new ATOM 0 HA CYS A 67 21.398 3.793 2.767 1.00 0.00 H new ATOM 0 HB2 CYS A 67 20.510 2.977 5.147 1.00 0.00 H new ATOM 0 HB3 CYS A 67 18.993 2.809 4.285 1.00 0.00 H new ATOM 0 HG CYS A 67 20.786 0.383 4.510 1.00 0.00 H new ATOM 1060 N PRO A 68 19.806 4.266 0.932 1.00 0.00 N ATOM 1061 CA PRO A 68 18.898 4.461 -0.202 1.00 0.00 C ATOM 1062 C PRO A 68 18.004 3.249 -0.444 1.00 0.00 C ATOM 1063 O PRO A 68 17.001 3.337 -1.152 1.00 0.00 O ATOM 1064 CB PRO A 68 19.846 4.670 -1.385 1.00 0.00 C ATOM 1065 CG PRO A 68 21.105 3.979 -0.988 1.00 0.00 C ATOM 1066 CD PRO A 68 21.209 4.132 0.504 1.00 0.00 C ATOM 0 HA PRO A 68 18.212 5.292 -0.036 1.00 0.00 H new ATOM 0 HB2 PRO A 68 19.434 4.247 -2.302 1.00 0.00 H new ATOM 0 HB3 PRO A 68 20.018 5.730 -1.572 1.00 0.00 H new ATOM 0 HG2 PRO A 68 21.079 2.927 -1.271 1.00 0.00 H new ATOM 0 HG3 PRO A 68 21.967 4.422 -1.487 1.00 0.00 H new ATOM 0 HD2 PRO A 68 21.689 3.268 0.964 1.00 0.00 H new ATOM 0 HD3 PRO A 68 21.798 5.007 0.778 1.00 0.00 H new ATOM 1074 N PHE A 69 18.375 2.119 0.148 1.00 0.00 N ATOM 1075 CA PHE A 69 17.607 0.889 -0.004 1.00 0.00 C ATOM 1076 C PHE A 69 16.145 1.110 0.373 1.00 0.00 C ATOM 1077 O PHE A 69 15.841 1.691 1.415 1.00 0.00 O ATOM 1078 CB PHE A 69 18.205 -0.222 0.862 1.00 0.00 C ATOM 1079 CG PHE A 69 19.399 -0.889 0.240 1.00 0.00 C ATOM 1080 CD1 PHE A 69 20.670 -0.365 0.411 1.00 0.00 C ATOM 1081 CD2 PHE A 69 19.249 -2.041 -0.515 1.00 0.00 C ATOM 1082 CE1 PHE A 69 21.770 -0.977 -0.160 1.00 0.00 C ATOM 1083 CE2 PHE A 69 20.346 -2.657 -1.088 1.00 0.00 C ATOM 1084 CZ PHE A 69 21.608 -2.124 -0.911 1.00 0.00 C ATOM 0 H PHE A 69 19.203 2.029 0.737 1.00 0.00 H new ATOM 0 HA PHE A 69 17.653 0.589 -1.051 1.00 0.00 H new ATOM 0 HB2 PHE A 69 18.493 0.195 1.827 1.00 0.00 H new ATOM 0 HB3 PHE A 69 17.439 -0.973 1.056 1.00 0.00 H new ATOM 0 HD1 PHE A 69 20.803 0.532 0.997 1.00 0.00 H new ATOM 0 HD2 PHE A 69 18.265 -2.462 -0.657 1.00 0.00 H new ATOM 0 HE1 PHE A 69 22.755 -0.558 -0.019 1.00 0.00 H new ATOM 0 HE2 PHE A 69 20.216 -3.555 -1.674 1.00 0.00 H new ATOM 0 HZ PHE A 69 22.466 -2.603 -1.359 1.00 0.00 H new ATOM 1094 N THR A 70 15.242 0.643 -0.484 1.00 0.00 N ATOM 1095 CA THR A 70 13.812 0.791 -0.243 1.00 0.00 C ATOM 1096 C THR A 70 13.064 -0.498 -0.563 1.00 0.00 C ATOM 1097 O THR A 70 13.223 -1.067 -1.643 1.00 0.00 O ATOM 1098 CB THR A 70 13.217 1.938 -1.082 1.00 0.00 C ATOM 1099 OG1 THR A 70 13.622 1.806 -2.449 1.00 0.00 O ATOM 1100 CG2 THR A 70 13.662 3.289 -0.544 1.00 0.00 C ATOM 0 H THR A 70 15.476 0.159 -1.351 1.00 0.00 H new ATOM 0 HA THR A 70 13.692 1.024 0.815 1.00 0.00 H new ATOM 0 HB THR A 70 12.130 1.880 -1.018 1.00 0.00 H new ATOM 0 HG1 THR A 70 13.661 0.856 -2.688 1.00 0.00 H new ATOM 0 HG21 THR A 70 13.229 4.083 -1.152 1.00 0.00 H new ATOM 0 HG22 THR A 70 13.327 3.398 0.487 1.00 0.00 H new ATOM 0 HG23 THR A 70 14.749 3.355 -0.581 1.00 0.00 H new ATOM 1108 N MET A 71 12.248 -0.954 0.382 1.00 0.00 N ATOM 1109 CA MET A 71 11.474 -2.176 0.198 1.00 0.00 C ATOM 1110 C MET A 71 10.335 -2.255 1.209 1.00 0.00 C ATOM 1111 O MET A 71 10.195 -1.387 2.070 1.00 0.00 O ATOM 1112 CB MET A 71 12.378 -3.403 0.335 1.00 0.00 C ATOM 1113 CG MET A 71 13.198 -3.414 1.614 1.00 0.00 C ATOM 1114 SD MET A 71 14.798 -2.604 1.421 1.00 0.00 S ATOM 1115 CE MET A 71 14.629 -1.243 2.572 1.00 0.00 C ATOM 0 H MET A 71 12.106 -0.496 1.282 1.00 0.00 H new ATOM 0 HA MET A 71 11.046 -2.158 -0.805 1.00 0.00 H new ATOM 0 HB2 MET A 71 11.763 -4.303 0.299 1.00 0.00 H new ATOM 0 HB3 MET A 71 13.053 -3.444 -0.520 1.00 0.00 H new ATOM 0 HG2 MET A 71 12.637 -2.917 2.405 1.00 0.00 H new ATOM 0 HG3 MET A 71 13.353 -4.445 1.933 1.00 0.00 H new ATOM 0 HE1 MET A 71 15.487 -0.578 2.477 1.00 0.00 H new ATOM 0 HE2 MET A 71 13.716 -0.691 2.351 1.00 0.00 H new ATOM 0 HE3 MET A 71 14.581 -1.631 3.590 1.00 0.00 H new ATOM 1125 N ALA A 72 9.522 -3.300 1.098 1.00 0.00 N ATOM 1126 CA ALA A 72 8.396 -3.493 2.004 1.00 0.00 C ATOM 1127 C ALA A 72 8.863 -3.558 3.454 1.00 0.00 C ATOM 1128 O ALA A 72 9.838 -4.238 3.772 1.00 0.00 O ATOM 1129 CB ALA A 72 7.633 -4.756 1.636 1.00 0.00 C ATOM 0 H ALA A 72 9.622 -4.027 0.389 1.00 0.00 H new ATOM 0 HA ALA A 72 7.729 -2.637 1.903 1.00 0.00 H new ATOM 0 HB1 ALA A 72 6.795 -4.887 2.321 1.00 0.00 H new ATOM 0 HB2 ALA A 72 7.258 -4.670 0.616 1.00 0.00 H new ATOM 0 HB3 ALA A 72 8.298 -5.617 1.707 1.00 0.00 H new ATOM 1135 N ARG A 73 8.161 -2.845 4.329 1.00 0.00 N ATOM 1136 CA ARG A 73 8.505 -2.821 5.745 1.00 0.00 C ATOM 1137 C ARG A 73 8.933 -4.205 6.225 1.00 0.00 C ATOM 1138 O ARG A 73 9.797 -4.333 7.091 1.00 0.00 O ATOM 1139 CB ARG A 73 7.317 -2.328 6.573 1.00 0.00 C ATOM 1140 CG ARG A 73 7.694 -1.885 7.977 1.00 0.00 C ATOM 1141 CD ARG A 73 6.498 -1.309 8.720 1.00 0.00 C ATOM 1142 NE ARG A 73 6.291 0.103 8.412 1.00 0.00 N ATOM 1143 CZ ARG A 73 5.560 0.533 7.389 1.00 0.00 C ATOM 1144 NH1 ARG A 73 4.970 -0.337 6.580 1.00 0.00 N ATOM 1145 NH2 ARG A 73 5.418 1.834 7.173 1.00 0.00 N ATOM 0 H ARG A 73 7.351 -2.277 4.082 1.00 0.00 H new ATOM 0 HA ARG A 73 9.341 -2.135 5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 73 6.844 -1.495 6.053 1.00 0.00 H new ATOM 0 HB3 ARG A 73 6.576 -3.125 6.639 1.00 0.00 H new ATOM 0 HG2 ARG A 73 8.094 -2.733 8.532 1.00 0.00 H new ATOM 0 HG3 ARG A 73 8.485 -1.137 7.924 1.00 0.00 H new ATOM 0 HD2 ARG A 73 5.603 -1.872 8.458 1.00 0.00 H new ATOM 0 HD3 ARG A 73 6.646 -1.428 9.793 1.00 0.00 H new ATOM 0 HE ARG A 73 6.732 0.798 9.015 1.00 0.00 H new ATOM 0 HH11 ARG A 73 5.077 -1.338 6.743 1.00 0.00 H new ATOM 0 HH12 ARG A 73 4.409 -0.005 5.795 1.00 0.00 H new ATOM 0 HH21 ARG A 73 5.870 2.506 7.793 1.00 0.00 H new ATOM 0 HH22 ARG A 73 4.857 2.162 6.387 1.00 0.00 H new ATOM 1159 N ASN A 74 8.321 -5.238 5.655 1.00 0.00 N ATOM 1160 CA ASN A 74 8.637 -6.613 6.025 1.00 0.00 C ATOM 1161 C ASN A 74 9.935 -7.069 5.365 1.00 0.00 C ATOM 1162 O ASN A 74 10.771 -7.716 5.996 1.00 0.00 O ATOM 1163 CB ASN A 74 7.493 -7.547 5.625 1.00 0.00 C ATOM 1164 CG ASN A 74 7.473 -7.832 4.136 1.00 0.00 C ATOM 1165 OD1 ASN A 74 8.229 -8.670 3.644 1.00 0.00 O ATOM 1166 ND2 ASN A 74 6.606 -7.135 3.412 1.00 0.00 N ATOM 0 H ASN A 74 7.604 -5.149 4.935 1.00 0.00 H new ATOM 0 HA ASN A 74 8.767 -6.651 7.107 1.00 0.00 H new ATOM 0 HB2 ASN A 74 7.587 -8.486 6.171 1.00 0.00 H new ATOM 0 HB3 ASN A 74 6.543 -7.101 5.919 1.00 0.00 H new ATOM 0 HD21 ASN A 74 6.547 -7.284 2.405 1.00 0.00 H new ATOM 0 HD22 ASN A 74 5.999 -6.451 3.863 1.00 0.00 H new ATOM 1173 N LYS A 75 10.096 -6.727 4.092 1.00 0.00 N ATOM 1174 CA LYS A 75 11.292 -7.098 3.345 1.00 0.00 C ATOM 1175 C LYS A 75 12.542 -6.509 3.991 1.00 0.00 C ATOM 1176 O LYS A 75 13.621 -7.100 3.931 1.00 0.00 O ATOM 1177 CB LYS A 75 11.182 -6.621 1.895 1.00 0.00 C ATOM 1178 CG LYS A 75 11.741 -7.609 0.886 1.00 0.00 C ATOM 1179 CD LYS A 75 10.711 -8.658 0.502 1.00 0.00 C ATOM 1180 CE LYS A 75 9.918 -8.238 -0.726 1.00 0.00 C ATOM 1181 NZ LYS A 75 10.709 -8.396 -1.978 1.00 0.00 N ATOM 0 H LYS A 75 9.413 -6.193 3.555 1.00 0.00 H new ATOM 0 HA LYS A 75 11.375 -8.185 3.358 1.00 0.00 H new ATOM 0 HB2 LYS A 75 10.134 -6.431 1.662 1.00 0.00 H new ATOM 0 HB3 LYS A 75 11.709 -5.672 1.792 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.067 -7.074 -0.006 1.00 0.00 H new ATOM 0 HG3 LYS A 75 12.621 -8.098 1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 75 11.212 -9.606 0.306 1.00 0.00 H new ATOM 0 HD3 LYS A 75 10.030 -8.823 1.337 1.00 0.00 H new ATOM 0 HE2 LYS A 75 9.009 -8.836 -0.793 1.00 0.00 H new ATOM 0 HE3 LYS A 75 9.609 -7.198 -0.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 10.380 -7.708 -2.685 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 11.716 -8.230 -1.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 10.584 -9.360 -2.348 1.00 0.00 H new ATOM 1195 N VAL A 76 12.389 -5.343 4.610 1.00 0.00 N ATOM 1196 CA VAL A 76 13.505 -4.676 5.270 1.00 0.00 C ATOM 1197 C VAL A 76 14.353 -5.670 6.055 1.00 0.00 C ATOM 1198 O VAL A 76 15.543 -5.447 6.276 1.00 0.00 O ATOM 1199 CB VAL A 76 13.013 -3.571 6.224 1.00 0.00 C ATOM 1200 CG1 VAL A 76 11.926 -2.738 5.562 1.00 0.00 C ATOM 1201 CG2 VAL A 76 12.514 -4.177 7.527 1.00 0.00 C ATOM 0 H VAL A 76 11.503 -4.841 4.668 1.00 0.00 H new ATOM 0 HA VAL A 76 14.113 -4.225 4.486 1.00 0.00 H new ATOM 0 HB VAL A 76 13.851 -2.913 6.453 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.591 -1.963 6.251 1.00 0.00 H new ATOM 0 HG12 VAL A 76 12.322 -2.274 4.659 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.084 -3.379 5.301 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.170 -3.383 8.190 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.689 -4.858 7.319 1.00 0.00 H new ATOM 0 HG23 VAL A 76 13.325 -4.725 8.008 1.00 0.00 H new ATOM 1211 N ALA A 77 13.733 -6.768 6.474 1.00 0.00 N ATOM 1212 CA ALA A 77 14.431 -7.798 7.232 1.00 0.00 C ATOM 1213 C ALA A 77 15.576 -8.395 6.421 1.00 0.00 C ATOM 1214 O ALA A 77 16.741 -8.285 6.801 1.00 0.00 O ATOM 1215 CB ALA A 77 13.460 -8.888 7.660 1.00 0.00 C ATOM 0 H ALA A 77 12.748 -6.967 6.301 1.00 0.00 H new ATOM 0 HA ALA A 77 14.855 -7.334 8.123 1.00 0.00 H new ATOM 0 HB1 ALA A 77 13.995 -9.651 8.225 1.00 0.00 H new ATOM 0 HB2 ALA A 77 12.679 -8.455 8.285 1.00 0.00 H new ATOM 0 HB3 ALA A 77 13.009 -9.341 6.777 1.00 0.00 H new ATOM 1221 N GLU A 78 15.236 -9.029 5.303 1.00 0.00 N ATOM 1222 CA GLU A 78 16.237 -9.645 4.440 1.00 0.00 C ATOM 1223 C GLU A 78 17.344 -8.653 4.097 1.00 0.00 C ATOM 1224 O GLU A 78 18.520 -9.015 4.035 1.00 0.00 O ATOM 1225 CB GLU A 78 15.586 -10.163 3.156 1.00 0.00 C ATOM 1226 CG GLU A 78 15.464 -9.110 2.067 1.00 0.00 C ATOM 1227 CD GLU A 78 14.551 -9.542 0.937 1.00 0.00 C ATOM 1228 OE1 GLU A 78 13.568 -10.263 1.211 1.00 0.00 O ATOM 1229 OE2 GLU A 78 14.818 -9.161 -0.222 1.00 0.00 O ATOM 0 H GLU A 78 14.276 -9.129 4.974 1.00 0.00 H new ATOM 0 HA GLU A 78 16.678 -10.483 4.979 1.00 0.00 H new ATOM 0 HB2 GLU A 78 16.170 -11.001 2.775 1.00 0.00 H new ATOM 0 HB3 GLU A 78 14.593 -10.547 3.391 1.00 0.00 H new ATOM 0 HG2 GLU A 78 15.085 -8.185 2.502 1.00 0.00 H new ATOM 0 HG3 GLU A 78 16.454 -8.891 1.666 1.00 0.00 H new ATOM 1236 N HIS A 79 16.961 -7.400 3.875 1.00 0.00 N ATOM 1237 CA HIS A 79 17.921 -6.355 3.538 1.00 0.00 C ATOM 1238 C HIS A 79 18.838 -6.058 4.721 1.00 0.00 C ATOM 1239 O HIS A 79 20.061 -6.026 4.578 1.00 0.00 O ATOM 1240 CB HIS A 79 17.191 -5.081 3.112 1.00 0.00 C ATOM 1241 CG HIS A 79 18.057 -3.859 3.132 1.00 0.00 C ATOM 1242 ND1 HIS A 79 17.958 -2.716 3.850 1.00 0.00 N flip ATOM 1243 CD2 HIS A 79 19.180 -3.719 2.345 1.00 0.00 C flip ATOM 1244 CE1 HIS A 79 19.013 -1.915 3.488 1.00 0.00 C flip ATOM 1245 NE2 HIS A 79 19.736 -2.544 2.579 1.00 0.00 N flip ATOM 0 H HIS A 79 15.993 -7.083 3.922 1.00 0.00 H new ATOM 0 HA HIS A 79 18.531 -6.710 2.708 1.00 0.00 H new ATOM 0 HB2 HIS A 79 16.794 -5.219 2.106 1.00 0.00 H new ATOM 0 HB3 HIS A 79 16.338 -4.923 3.772 1.00 0.00 H new ATOM 0 HD2 HIS A 79 19.548 -4.455 1.646 1.00 0.00 H new ATOM 0 HE1 HIS A 79 19.218 -0.931 3.882 1.00 0.00 H new ATOM 0 HE2 HIS A 79 20.580 -2.184 2.134 1.00 0.00 H new ATOM 1253 N LEU A 80 18.240 -5.841 5.887 1.00 0.00 N ATOM 1254 CA LEU A 80 19.003 -5.546 7.095 1.00 0.00 C ATOM 1255 C LEU A 80 20.179 -6.506 7.244 1.00 0.00 C ATOM 1256 O LEU A 80 21.260 -6.115 7.683 1.00 0.00 O ATOM 1257 CB LEU A 80 18.100 -5.633 8.326 1.00 0.00 C ATOM 1258 CG LEU A 80 17.259 -4.393 8.630 1.00 0.00 C ATOM 1259 CD1 LEU A 80 16.261 -4.684 9.741 1.00 0.00 C ATOM 1260 CD2 LEU A 80 18.153 -3.221 9.007 1.00 0.00 C ATOM 0 H LEU A 80 17.229 -5.864 6.022 1.00 0.00 H new ATOM 0 HA LEU A 80 19.394 -4.532 7.010 1.00 0.00 H new ATOM 0 HB2 LEU A 80 17.428 -6.481 8.199 1.00 0.00 H new ATOM 0 HB3 LEU A 80 18.723 -5.847 9.194 1.00 0.00 H new ATOM 0 HG LEU A 80 16.703 -4.125 7.731 1.00 0.00 H new ATOM 0 HD11 LEU A 80 15.671 -3.790 9.944 1.00 0.00 H new ATOM 0 HD12 LEU A 80 15.599 -5.493 9.433 1.00 0.00 H new ATOM 0 HD13 LEU A 80 16.797 -4.978 10.644 1.00 0.00 H new ATOM 0 HD21 LEU A 80 17.537 -2.347 9.220 1.00 0.00 H new ATOM 0 HD22 LEU A 80 18.736 -3.478 9.891 1.00 0.00 H new ATOM 0 HD23 LEU A 80 18.827 -2.997 8.180 1.00 0.00 H new ATOM 1272 N GLU A 81 19.961 -7.764 6.872 1.00 0.00 N ATOM 1273 CA GLU A 81 21.004 -8.779 6.963 1.00 0.00 C ATOM 1274 C GLU A 81 22.257 -8.341 6.212 1.00 0.00 C ATOM 1275 O GLU A 81 23.376 -8.514 6.695 1.00 0.00 O ATOM 1276 CB GLU A 81 20.500 -10.111 6.404 1.00 0.00 C ATOM 1277 CG GLU A 81 19.370 -10.723 7.214 1.00 0.00 C ATOM 1278 CD GLU A 81 19.301 -12.232 7.073 1.00 0.00 C ATOM 1279 OE1 GLU A 81 20.361 -12.885 7.168 1.00 0.00 O ATOM 1280 OE2 GLU A 81 18.187 -12.758 6.869 1.00 0.00 O ATOM 0 H GLU A 81 19.072 -8.104 6.505 1.00 0.00 H new ATOM 0 HA GLU A 81 21.259 -8.908 8.015 1.00 0.00 H new ATOM 0 HB2 GLU A 81 20.161 -9.960 5.379 1.00 0.00 H new ATOM 0 HB3 GLU A 81 21.330 -10.816 6.364 1.00 0.00 H new ATOM 0 HG2 GLU A 81 19.501 -10.466 8.265 1.00 0.00 H new ATOM 0 HG3 GLU A 81 18.423 -10.288 6.895 1.00 0.00 H new ATOM 1287 N MET A 82 22.061 -7.772 5.027 1.00 0.00 N ATOM 1288 CA MET A 82 23.175 -7.308 4.208 1.00 0.00 C ATOM 1289 C MET A 82 23.160 -5.788 4.082 1.00 0.00 C ATOM 1290 O MET A 82 23.714 -5.228 3.135 1.00 0.00 O ATOM 1291 CB MET A 82 23.117 -7.947 2.820 1.00 0.00 C ATOM 1292 CG MET A 82 21.938 -7.478 1.983 1.00 0.00 C ATOM 1293 SD MET A 82 22.254 -7.592 0.212 1.00 0.00 S ATOM 1294 CE MET A 82 21.419 -6.121 -0.377 1.00 0.00 C ATOM 0 H MET A 82 21.141 -7.621 4.612 1.00 0.00 H new ATOM 0 HA MET A 82 24.102 -7.606 4.698 1.00 0.00 H new ATOM 0 HB2 MET A 82 24.042 -7.724 2.288 1.00 0.00 H new ATOM 0 HB3 MET A 82 23.066 -9.030 2.930 1.00 0.00 H new ATOM 0 HG2 MET A 82 21.061 -8.076 2.231 1.00 0.00 H new ATOM 0 HG3 MET A 82 21.703 -6.445 2.240 1.00 0.00 H new ATOM 0 HE1 MET A 82 21.525 -6.051 -1.460 1.00 0.00 H new ATOM 0 HE2 MET A 82 20.361 -6.175 -0.119 1.00 0.00 H new ATOM 0 HE3 MET A 82 21.862 -5.240 0.089 1.00 0.00 H new ATOM 1304 N CYS A 83 22.524 -5.125 5.042 1.00 0.00 N ATOM 1305 CA CYS A 83 22.437 -3.669 5.038 1.00 0.00 C ATOM 1306 C CYS A 83 23.703 -3.047 5.618 1.00 0.00 C ATOM 1307 O CYS A 83 24.202 -3.456 6.667 1.00 0.00 O ATOM 1308 CB CYS A 83 21.216 -3.209 5.837 1.00 0.00 C ATOM 1309 SG CYS A 83 21.189 -1.422 6.188 1.00 0.00 S ATOM 0 H CYS A 83 22.061 -5.573 5.833 1.00 0.00 H new ATOM 0 HA CYS A 83 22.332 -3.338 4.005 1.00 0.00 H new ATOM 0 HB2 CYS A 83 20.314 -3.474 5.286 1.00 0.00 H new ATOM 0 HB3 CYS A 83 21.186 -3.754 6.780 1.00 0.00 H new ATOM 0 HG CYS A 83 19.970 -0.979 6.092 1.00 0.00 H new ATOM 1314 N PRO A 84 24.237 -2.033 4.921 1.00 0.00 N ATOM 1315 CA PRO A 84 25.451 -1.331 5.348 1.00 0.00 C ATOM 1316 C PRO A 84 25.223 -0.483 6.594 1.00 0.00 C ATOM 1317 O PRO A 84 26.034 -0.490 7.519 1.00 0.00 O ATOM 1318 CB PRO A 84 25.787 -0.441 4.148 1.00 0.00 C ATOM 1319 CG PRO A 84 24.483 -0.228 3.458 1.00 0.00 C ATOM 1320 CD PRO A 84 23.696 -1.493 3.662 1.00 0.00 C ATOM 0 HA PRO A 84 26.248 -2.023 5.619 1.00 0.00 H new ATOM 0 HB2 PRO A 84 26.225 0.505 4.467 1.00 0.00 H new ATOM 0 HB3 PRO A 84 26.510 -0.921 3.489 1.00 0.00 H new ATOM 0 HG2 PRO A 84 23.957 0.631 3.875 1.00 0.00 H new ATOM 0 HG3 PRO A 84 24.631 -0.027 2.397 1.00 0.00 H new ATOM 0 HD2 PRO A 84 22.627 -1.293 3.737 1.00 0.00 H new ATOM 0 HD3 PRO A 84 23.833 -2.189 2.835 1.00 0.00 H new ATOM 1328 N ALA A 85 24.112 0.248 6.611 1.00 0.00 N ATOM 1329 CA ALA A 85 23.776 1.099 7.745 1.00 0.00 C ATOM 1330 C ALA A 85 23.717 0.294 9.039 1.00 0.00 C ATOM 1331 O ALA A 85 24.026 0.806 10.115 1.00 0.00 O ATOM 1332 CB ALA A 85 22.451 1.806 7.500 1.00 0.00 C ATOM 0 H ALA A 85 23.430 0.267 5.852 1.00 0.00 H new ATOM 0 HA ALA A 85 24.561 1.848 7.850 1.00 0.00 H new ATOM 0 HB1 ALA A 85 22.212 2.438 8.355 1.00 0.00 H new ATOM 0 HB2 ALA A 85 22.527 2.422 6.604 1.00 0.00 H new ATOM 0 HB3 ALA A 85 21.663 1.065 7.365 1.00 0.00 H new ATOM 1338 N SER A 86 23.318 -0.969 8.926 1.00 0.00 N ATOM 1339 CA SER A 86 23.214 -1.844 10.088 1.00 0.00 C ATOM 1340 C SER A 86 24.562 -1.979 10.789 1.00 0.00 C ATOM 1341 O SER A 86 24.642 -2.458 11.920 1.00 0.00 O ATOM 1342 CB SER A 86 22.705 -3.225 9.668 1.00 0.00 C ATOM 1343 OG SER A 86 21.290 -3.284 9.720 1.00 0.00 O ATOM 0 H SER A 86 23.062 -1.409 8.042 1.00 0.00 H new ATOM 0 HA SER A 86 22.504 -1.399 10.785 1.00 0.00 H new ATOM 0 HB2 SER A 86 23.045 -3.449 8.657 1.00 0.00 H new ATOM 0 HB3 SER A 86 23.128 -3.987 10.323 1.00 0.00 H new ATOM 0 HG SER A 86 20.989 -4.176 9.446 1.00 0.00 H new