USER MOD reduce.3.24.130724 H: found=0, std=0, add=490, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 493 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 73 SER OG : rot 127:sc= 0.123 USER MOD Set 1.2: A 86 SER OG : rot -126:sc= 0.241 USER MOD Set 2.1: A 46 LYS NZ :NH3+ 174:sc= 1.2 (180deg=1.17) USER MOD Set 2.2: A 72 TYR OH : rot -1:sc= 1.01 USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 31 THR OG1 : rot 180:sc= 0 USER MOD Single : A 41 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 43 HIS : no HD1:sc= -0.405 X(o=-0.41,f=-0.033) USER MOD Single : A 45 MET CE :methyl -165:sc= -1.42 (180deg=-2.36!) USER MOD Single : A 56 SER OG : rot 29:sc= 0.0606 USER MOD Single : A 67 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 69 GLN : amide:sc= -0.616 K(o=-0.62,f=-2.9!) USER MOD Single : A 71 THR OG1 : rot -160:sc= 0.027 USER MOD Single : A 90 SER OG : rot 37:sc= 1.01 USER MOD Single : A 92 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 148 N LEU A 13 -4.860 3.703 -0.497 1.00 0.00 N ATOM 149 CA LEU A 13 -3.931 2.672 -0.943 1.00 0.00 C ATOM 150 C LEU A 13 -4.679 1.493 -1.557 1.00 0.00 C ATOM 151 O LEU A 13 -5.326 0.719 -0.852 1.00 0.00 O ATOM 152 CB LEU A 13 -3.071 2.191 0.227 1.00 0.00 C ATOM 153 CG LEU A 13 -2.374 0.843 0.038 1.00 0.00 C ATOM 154 CD1 LEU A 13 -1.500 0.864 -1.206 1.00 0.00 C ATOM 155 CD2 LEU A 13 -1.547 0.494 1.267 1.00 0.00 C ATOM 0 HA LEU A 13 -3.285 3.106 -1.706 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -2.310 2.946 0.427 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -3.701 2.130 1.114 1.00 0.00 H new ATOM 0 HG LEU A 13 -3.137 0.076 -0.092 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.012 -0.103 -1.324 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.117 1.068 -2.081 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -0.743 1.642 -1.106 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -1.058 -0.468 1.115 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -0.792 1.263 1.428 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -2.198 0.437 2.139 1.00 0.00 H new ATOM 167 N VAL A 14 -4.585 1.361 -2.877 1.00 0.00 N ATOM 168 CA VAL A 14 -5.250 0.275 -3.586 1.00 0.00 C ATOM 169 C VAL A 14 -4.342 -0.945 -3.699 1.00 0.00 C ATOM 170 O VAL A 14 -3.369 -0.941 -4.453 1.00 0.00 O ATOM 171 CB VAL A 14 -5.685 0.710 -4.998 1.00 0.00 C ATOM 172 CG1 VAL A 14 -6.342 -0.448 -5.735 1.00 0.00 C ATOM 173 CG2 VAL A 14 -6.623 1.905 -4.922 1.00 0.00 C ATOM 0 H VAL A 14 -4.054 1.993 -3.476 1.00 0.00 H new ATOM 0 HA VAL A 14 -6.135 0.013 -3.006 1.00 0.00 H new ATOM 0 HB VAL A 14 -4.798 1.009 -5.557 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.643 -0.122 -6.731 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.634 -1.273 -5.822 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -7.220 -0.780 -5.181 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -6.920 2.199 -5.929 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -7.509 1.636 -4.346 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -6.113 2.737 -4.437 1.00 0.00 H new ATOM 183 N VAL A 15 -4.667 -1.989 -2.944 1.00 0.00 N ATOM 184 CA VAL A 15 -3.882 -3.218 -2.960 1.00 0.00 C ATOM 185 C VAL A 15 -4.559 -4.292 -3.804 1.00 0.00 C ATOM 186 O VAL A 15 -5.769 -4.251 -4.023 1.00 0.00 O ATOM 187 CB VAL A 15 -3.663 -3.763 -1.536 1.00 0.00 C ATOM 188 CG1 VAL A 15 -3.003 -2.711 -0.657 1.00 0.00 C ATOM 189 CG2 VAL A 15 -4.982 -4.222 -0.932 1.00 0.00 C ATOM 0 H VAL A 15 -5.468 -2.009 -2.313 1.00 0.00 H new ATOM 0 HA VAL A 15 -2.916 -2.970 -3.399 1.00 0.00 H new ATOM 0 HB VAL A 15 -2.997 -4.624 -1.594 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -2.856 -3.114 0.345 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -2.038 -2.435 -1.082 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -3.641 -1.829 -0.603 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -4.808 -4.604 0.074 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.674 -3.381 -0.886 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -5.411 -5.011 -1.550 1.00 0.00 H new ATOM 199 N GLU A 16 -3.769 -5.252 -4.274 1.00 0.00 N ATOM 200 CA GLU A 16 -4.293 -6.337 -5.096 1.00 0.00 C ATOM 201 C GLU A 16 -3.686 -7.675 -4.682 1.00 0.00 C ATOM 202 O GLU A 16 -2.471 -7.871 -4.717 1.00 0.00 O ATOM 203 CB GLU A 16 -4.007 -6.071 -6.575 1.00 0.00 C ATOM 204 CG GLU A 16 -4.907 -5.010 -7.187 1.00 0.00 C ATOM 205 CD GLU A 16 -6.328 -5.497 -7.390 1.00 0.00 C ATOM 206 OE1 GLU A 16 -7.072 -5.588 -6.391 1.00 0.00 O ATOM 207 OE2 GLU A 16 -6.697 -5.788 -8.548 1.00 0.00 O ATOM 0 H GLU A 16 -2.765 -5.301 -4.100 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.371 -6.384 -4.945 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -2.968 -5.762 -6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -4.124 -7.001 -7.132 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.917 -4.131 -6.542 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -4.494 -4.697 -8.146 1.00 0.00 H new ATOM 214 N PRO A 17 -4.551 -8.617 -4.279 1.00 0.00 N ATOM 215 CA PRO A 17 -5.999 -8.395 -4.232 1.00 0.00 C ATOM 216 C PRO A 17 -6.400 -7.418 -3.132 1.00 0.00 C ATOM 217 O PRO A 17 -5.700 -7.277 -2.130 1.00 0.00 O ATOM 218 CB PRO A 17 -6.563 -9.788 -3.941 1.00 0.00 C ATOM 219 CG PRO A 17 -5.458 -10.506 -3.247 1.00 0.00 C ATOM 220 CD PRO A 17 -4.182 -9.973 -3.837 1.00 0.00 C ATOM 0 HA PRO A 17 -6.373 -7.953 -5.155 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.453 -9.732 -3.315 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.851 -10.298 -4.860 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -5.494 -10.331 -2.172 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -5.537 -11.583 -3.397 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -3.378 -9.951 -3.102 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -3.837 -10.587 -4.669 1.00 0.00 H new ATOM 228 N GLU A 18 -7.530 -6.746 -3.326 1.00 0.00 N ATOM 229 CA GLU A 18 -8.023 -5.782 -2.349 1.00 0.00 C ATOM 230 C GLU A 18 -7.966 -6.359 -0.938 1.00 0.00 C ATOM 231 O GLU A 18 -7.350 -5.782 -0.044 1.00 0.00 O ATOM 232 CB GLU A 18 -9.458 -5.369 -2.686 1.00 0.00 C ATOM 233 CG GLU A 18 -9.833 -3.992 -2.164 1.00 0.00 C ATOM 234 CD GLU A 18 -10.914 -3.329 -2.996 1.00 0.00 C ATOM 235 OE1 GLU A 18 -10.742 -3.241 -4.230 1.00 0.00 O ATOM 236 OE2 GLU A 18 -11.930 -2.896 -2.413 1.00 0.00 O ATOM 0 H GLU A 18 -8.121 -6.851 -4.150 1.00 0.00 H new ATOM 0 HA GLU A 18 -7.381 -4.902 -2.389 1.00 0.00 H new ATOM 0 HB2 GLU A 18 -9.587 -5.386 -3.768 1.00 0.00 H new ATOM 0 HB3 GLU A 18 -10.146 -6.106 -2.271 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -10.175 -4.079 -1.133 1.00 0.00 H new ATOM 0 HG3 GLU A 18 -8.947 -3.357 -2.154 1.00 0.00 H new ATOM 243 N GLY A 19 -8.614 -7.505 -0.747 1.00 0.00 N ATOM 244 CA GLY A 19 -8.625 -8.142 0.557 1.00 0.00 C ATOM 245 C GLY A 19 -7.326 -7.942 1.312 1.00 0.00 C ATOM 246 O GLY A 19 -7.330 -7.709 2.519 1.00 0.00 O ATOM 0 H GLY A 19 -9.131 -8.003 -1.472 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -9.450 -7.741 1.147 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -8.810 -9.209 0.435 1.00 0.00 H new ATOM 250 N GLY A 20 -6.208 -8.035 0.597 1.00 0.00 N ATOM 251 CA GLY A 20 -4.911 -7.862 1.224 1.00 0.00 C ATOM 252 C GLY A 20 -4.316 -9.173 1.697 1.00 0.00 C ATOM 253 O GLY A 20 -3.612 -9.215 2.706 1.00 0.00 O ATOM 0 H GLY A 20 -6.178 -8.227 -0.404 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -4.229 -7.391 0.516 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -5.008 -7.184 2.072 1.00 0.00 H new ATOM 257 N ALA A 21 -4.600 -10.247 0.968 1.00 0.00 N ATOM 258 CA ALA A 21 -4.088 -11.566 1.319 1.00 0.00 C ATOM 259 C ALA A 21 -3.839 -12.408 0.072 1.00 0.00 C ATOM 260 O ALA A 21 -4.639 -12.401 -0.864 1.00 0.00 O ATOM 261 CB ALA A 21 -5.056 -12.277 2.253 1.00 0.00 C ATOM 0 H ALA A 21 -5.182 -10.230 0.131 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.136 -11.434 1.833 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.661 -13.261 2.507 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -5.181 -11.690 3.163 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -6.021 -12.390 1.759 1.00 0.00 H new ATOM 267 N VAL A 22 -2.724 -13.131 0.065 1.00 0.00 N ATOM 268 CA VAL A 22 -2.369 -13.979 -1.067 1.00 0.00 C ATOM 269 C VAL A 22 -1.610 -15.219 -0.609 1.00 0.00 C ATOM 270 O VAL A 22 -1.133 -15.284 0.524 1.00 0.00 O ATOM 271 CB VAL A 22 -1.512 -13.215 -2.093 1.00 0.00 C ATOM 272 CG1 VAL A 22 -2.239 -11.969 -2.576 1.00 0.00 C ATOM 273 CG2 VAL A 22 -0.160 -12.855 -1.495 1.00 0.00 C ATOM 0 H VAL A 22 -2.050 -13.147 0.831 1.00 0.00 H new ATOM 0 HA VAL A 22 -3.303 -14.283 -1.540 1.00 0.00 H new ATOM 0 HB VAL A 22 -1.343 -13.863 -2.953 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -1.617 -11.443 -3.300 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -3.180 -12.256 -3.046 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -2.442 -11.314 -1.728 1.00 0.00 H new ATOM 0 HG21 VAL A 22 0.433 -12.316 -2.234 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -0.306 -12.225 -0.617 1.00 0.00 H new ATOM 0 HG23 VAL A 22 0.364 -13.766 -1.205 1.00 0.00 H new ATOM 283 N ALA A 23 -1.500 -16.201 -1.498 1.00 0.00 N ATOM 284 CA ALA A 23 -0.795 -17.438 -1.186 1.00 0.00 C ATOM 285 C ALA A 23 0.689 -17.181 -0.952 1.00 0.00 C ATOM 286 O ALA A 23 1.237 -16.155 -1.356 1.00 0.00 O ATOM 287 CB ALA A 23 -0.988 -18.451 -2.304 1.00 0.00 C ATOM 0 H ALA A 23 -1.890 -16.164 -2.440 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.215 -17.844 -0.266 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.456 -19.370 -2.058 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -2.050 -18.666 -2.420 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -0.596 -18.043 -3.236 1.00 0.00 H new ATOM 293 N PRO A 24 1.358 -18.133 -0.284 1.00 0.00 N ATOM 294 CA PRO A 24 2.789 -18.031 0.019 1.00 0.00 C ATOM 295 C PRO A 24 3.656 -18.160 -1.229 1.00 0.00 C ATOM 296 O PRO A 24 4.158 -19.240 -1.539 1.00 0.00 O ATOM 297 CB PRO A 24 3.035 -19.208 0.966 1.00 0.00 C ATOM 298 CG PRO A 24 1.968 -20.193 0.632 1.00 0.00 C ATOM 299 CD PRO A 24 0.768 -19.382 0.227 1.00 0.00 C ATOM 0 HA PRO A 24 3.048 -17.062 0.445 1.00 0.00 H new ATOM 0 HB2 PRO A 24 4.027 -19.634 0.818 1.00 0.00 H new ATOM 0 HB3 PRO A 24 2.974 -18.897 2.009 1.00 0.00 H new ATOM 0 HG2 PRO A 24 2.284 -20.852 -0.176 1.00 0.00 H new ATOM 0 HG3 PRO A 24 1.740 -20.827 1.489 1.00 0.00 H new ATOM 0 HD2 PRO A 24 0.179 -19.890 -0.536 1.00 0.00 H new ATOM 0 HD3 PRO A 24 0.104 -19.197 1.072 1.00 0.00 H new ATOM 307 N GLY A 25 3.828 -17.051 -1.942 1.00 0.00 N ATOM 308 CA GLY A 25 4.635 -17.063 -3.148 1.00 0.00 C ATOM 309 C GLY A 25 3.942 -16.390 -4.316 1.00 0.00 C ATOM 310 O GLY A 25 4.217 -16.702 -5.474 1.00 0.00 O ATOM 0 H GLY A 25 3.423 -16.145 -1.706 1.00 0.00 H new ATOM 0 HA2 GLY A 25 5.582 -16.560 -2.953 1.00 0.00 H new ATOM 0 HA3 GLY A 25 4.870 -18.094 -3.414 1.00 0.00 H new ATOM 314 N GLY A 26 3.039 -15.462 -4.012 1.00 0.00 N ATOM 315 CA GLY A 26 2.317 -14.759 -5.056 1.00 0.00 C ATOM 316 C GLY A 26 2.913 -13.398 -5.358 1.00 0.00 C ATOM 317 O GLY A 26 4.099 -13.164 -5.121 1.00 0.00 O ATOM 0 H GLY A 26 2.795 -15.185 -3.061 1.00 0.00 H new ATOM 0 HA2 GLY A 26 2.318 -15.362 -5.964 1.00 0.00 H new ATOM 0 HA3 GLY A 26 1.276 -14.638 -4.755 1.00 0.00 H new ATOM 321 N THR A 27 2.090 -12.497 -5.884 1.00 0.00 N ATOM 322 CA THR A 27 2.543 -11.153 -6.221 1.00 0.00 C ATOM 323 C THR A 27 1.470 -10.116 -5.905 1.00 0.00 C ATOM 324 O THR A 27 0.381 -10.141 -6.477 1.00 0.00 O ATOM 325 CB THR A 27 2.922 -11.045 -7.710 1.00 0.00 C ATOM 326 OG1 THR A 27 3.808 -12.112 -8.068 1.00 0.00 O ATOM 327 CG2 THR A 27 3.586 -9.708 -8.003 1.00 0.00 C ATOM 0 H THR A 27 1.106 -12.673 -6.086 1.00 0.00 H new ATOM 0 HA THR A 27 3.426 -10.955 -5.614 1.00 0.00 H new ATOM 0 HB THR A 27 2.009 -11.117 -8.301 1.00 0.00 H new ATOM 0 HG1 THR A 27 4.043 -12.038 -9.016 1.00 0.00 H new ATOM 0 HG21 THR A 27 3.845 -9.654 -9.060 1.00 0.00 H new ATOM 0 HG22 THR A 27 2.899 -8.899 -7.756 1.00 0.00 H new ATOM 0 HG23 THR A 27 4.491 -9.612 -7.403 1.00 0.00 H new ATOM 335 N VAL A 28 1.787 -9.204 -4.991 1.00 0.00 N ATOM 336 CA VAL A 28 0.851 -8.157 -4.601 1.00 0.00 C ATOM 337 C VAL A 28 1.251 -6.812 -5.196 1.00 0.00 C ATOM 338 O VAL A 28 2.414 -6.413 -5.133 1.00 0.00 O ATOM 339 CB VAL A 28 0.766 -8.023 -3.069 1.00 0.00 C ATOM 340 CG1 VAL A 28 -0.115 -6.844 -2.684 1.00 0.00 C ATOM 341 CG2 VAL A 28 0.246 -9.311 -2.449 1.00 0.00 C ATOM 0 H VAL A 28 2.684 -9.169 -4.507 1.00 0.00 H new ATOM 0 HA VAL A 28 -0.126 -8.446 -4.988 1.00 0.00 H new ATOM 0 HB VAL A 28 1.768 -7.839 -2.682 1.00 0.00 H new ATOM 0 HG11 VAL A 28 -0.163 -6.765 -1.598 1.00 0.00 H new ATOM 0 HG12 VAL A 28 0.305 -5.926 -3.096 1.00 0.00 H new ATOM 0 HG13 VAL A 28 -1.119 -6.995 -3.082 1.00 0.00 H new ATOM 0 HG21 VAL A 28 0.193 -9.198 -1.366 1.00 0.00 H new ATOM 0 HG22 VAL A 28 -0.748 -9.528 -2.841 1.00 0.00 H new ATOM 0 HG23 VAL A 28 0.920 -10.131 -2.695 1.00 0.00 H new ATOM 351 N THR A 29 0.279 -6.114 -5.776 1.00 0.00 N ATOM 352 CA THR A 29 0.529 -4.814 -6.384 1.00 0.00 C ATOM 353 C THR A 29 -0.121 -3.695 -5.577 1.00 0.00 C ATOM 354 O THR A 29 -1.342 -3.536 -5.589 1.00 0.00 O ATOM 355 CB THR A 29 0.004 -4.760 -7.831 1.00 0.00 C ATOM 356 OG1 THR A 29 0.569 -5.829 -8.598 1.00 0.00 O ATOM 357 CG2 THR A 29 0.345 -3.427 -8.481 1.00 0.00 C ATOM 0 H THR A 29 -0.689 -6.428 -5.837 1.00 0.00 H new ATOM 0 HA THR A 29 1.610 -4.672 -6.392 1.00 0.00 H new ATOM 0 HB THR A 29 -1.080 -4.867 -7.805 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.229 -5.788 -9.516 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.036 -3.412 -9.502 1.00 0.00 H new ATOM 0 HG22 THR A 29 -0.112 -2.617 -7.912 1.00 0.00 H new ATOM 0 HG23 THR A 29 1.427 -3.295 -8.495 1.00 0.00 H new ATOM 365 N LEU A 30 0.702 -2.922 -4.877 1.00 0.00 N ATOM 366 CA LEU A 30 0.207 -1.816 -4.065 1.00 0.00 C ATOM 367 C LEU A 30 0.265 -0.503 -4.838 1.00 0.00 C ATOM 368 O LEU A 30 1.341 0.051 -5.063 1.00 0.00 O ATOM 369 CB LEU A 30 1.023 -1.699 -2.776 1.00 0.00 C ATOM 370 CG LEU A 30 0.775 -2.780 -1.723 1.00 0.00 C ATOM 371 CD1 LEU A 30 1.717 -3.955 -1.932 1.00 0.00 C ATOM 372 CD2 LEU A 30 0.936 -2.207 -0.323 1.00 0.00 C ATOM 0 H LEU A 30 1.715 -3.041 -4.855 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.833 -2.021 -3.812 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.081 -1.711 -3.037 1.00 0.00 H new ATOM 0 HB3 LEU A 30 0.817 -0.728 -2.326 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.249 -3.138 -1.832 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.526 -4.714 -1.173 1.00 0.00 H new ATOM 0 HD12 LEU A 30 1.553 -4.381 -2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 30 2.749 -3.613 -1.851 1.00 0.00 H new ATOM 0 HD21 LEU A 30 0.756 -2.990 0.414 1.00 0.00 H new ATOM 0 HD22 LEU A 30 1.948 -1.821 -0.202 1.00 0.00 H new ATOM 0 HD23 LEU A 30 0.219 -1.399 -0.176 1.00 0.00 H new ATOM 384 N THR A 31 -0.901 -0.008 -5.243 1.00 0.00 N ATOM 385 CA THR A 31 -0.984 1.240 -5.990 1.00 0.00 C ATOM 386 C THR A 31 -1.536 2.365 -5.122 1.00 0.00 C ATOM 387 O THR A 31 -2.644 2.269 -4.594 1.00 0.00 O ATOM 388 CB THR A 31 -1.871 1.089 -7.240 1.00 0.00 C ATOM 389 OG1 THR A 31 -1.476 -0.069 -7.984 1.00 0.00 O ATOM 390 CG2 THR A 31 -1.775 2.323 -8.124 1.00 0.00 C ATOM 0 H THR A 31 -1.801 -0.454 -5.066 1.00 0.00 H new ATOM 0 HA THR A 31 0.030 1.489 -6.301 1.00 0.00 H new ATOM 0 HB THR A 31 -2.905 0.975 -6.913 1.00 0.00 H new ATOM 0 HG1 THR A 31 -2.046 -0.159 -8.776 1.00 0.00 H new ATOM 0 HG21 THR A 31 -2.410 2.193 -9.000 1.00 0.00 H new ATOM 0 HG22 THR A 31 -2.104 3.198 -7.564 1.00 0.00 H new ATOM 0 HG23 THR A 31 -0.742 2.463 -8.442 1.00 0.00 H new ATOM 398 N CYS A 32 -0.757 3.432 -4.979 1.00 0.00 N ATOM 399 CA CYS A 32 -1.168 4.577 -4.175 1.00 0.00 C ATOM 400 C CYS A 32 -1.165 5.855 -5.008 1.00 0.00 C ATOM 401 O CYS A 32 -0.186 6.600 -5.016 1.00 0.00 O ATOM 402 CB CYS A 32 -0.240 4.739 -2.969 1.00 0.00 C ATOM 403 SG CYS A 32 -0.730 6.072 -1.828 1.00 0.00 S ATOM 0 H CYS A 32 0.163 3.528 -5.410 1.00 0.00 H new ATOM 0 HA CYS A 32 -2.183 4.396 -3.822 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -0.208 3.798 -2.419 1.00 0.00 H new ATOM 0 HB3 CYS A 32 0.771 4.934 -3.326 1.00 0.00 H new ATOM 519 N GLN A 41 4.777 12.556 -4.100 1.00 0.00 N ATOM 520 CA GLN A 41 5.839 11.781 -3.469 1.00 0.00 C ATOM 521 C GLN A 41 5.274 10.545 -2.777 1.00 0.00 C ATOM 522 O GLN A 41 4.778 10.624 -1.653 1.00 0.00 O ATOM 523 CB GLN A 41 6.599 12.643 -2.459 1.00 0.00 C ATOM 524 CG GLN A 41 7.904 12.022 -1.989 1.00 0.00 C ATOM 525 CD GLN A 41 8.898 13.056 -1.498 1.00 0.00 C ATOM 526 OE1 GLN A 41 8.521 14.054 -0.883 1.00 0.00 O ATOM 527 NE2 GLN A 41 10.177 12.822 -1.767 1.00 0.00 N ATOM 0 HA GLN A 41 6.528 11.456 -4.249 1.00 0.00 H new ATOM 0 HB2 GLN A 41 6.809 13.614 -2.908 1.00 0.00 H new ATOM 0 HB3 GLN A 41 5.960 12.823 -1.594 1.00 0.00 H new ATOM 0 HG2 GLN A 41 7.697 11.313 -1.187 1.00 0.00 H new ATOM 0 HG3 GLN A 41 8.348 11.456 -2.808 1.00 0.00 H new ATOM 0 HE21 GLN A 41 10.445 11.982 -2.280 1.00 0.00 H new ATOM 0 HE22 GLN A 41 10.892 13.482 -1.461 1.00 0.00 H new ATOM 536 N ILE A 42 5.352 9.405 -3.455 1.00 0.00 N ATOM 537 CA ILE A 42 4.848 8.153 -2.904 1.00 0.00 C ATOM 538 C ILE A 42 5.890 7.487 -2.012 1.00 0.00 C ATOM 539 O ILE A 42 7.091 7.563 -2.277 1.00 0.00 O ATOM 540 CB ILE A 42 4.440 7.172 -4.019 1.00 0.00 C ATOM 541 CG1 ILE A 42 3.597 7.888 -5.076 1.00 0.00 C ATOM 542 CG2 ILE A 42 3.676 5.994 -3.433 1.00 0.00 C ATOM 543 CD1 ILE A 42 2.222 8.284 -4.585 1.00 0.00 C ATOM 0 H ILE A 42 5.759 9.322 -4.387 1.00 0.00 H new ATOM 0 HA ILE A 42 3.969 8.400 -2.309 1.00 0.00 H new ATOM 0 HB ILE A 42 5.343 6.793 -4.498 1.00 0.00 H new ATOM 0 HG12 ILE A 42 4.127 8.781 -5.408 1.00 0.00 H new ATOM 0 HG13 ILE A 42 3.491 7.239 -5.945 1.00 0.00 H new ATOM 0 HG21 ILE A 42 3.394 5.309 -4.233 1.00 0.00 H new ATOM 0 HG22 ILE A 42 4.308 5.472 -2.714 1.00 0.00 H new ATOM 0 HG23 ILE A 42 2.778 6.356 -2.932 1.00 0.00 H new ATOM 0 HD11 ILE A 42 1.680 8.787 -5.386 1.00 0.00 H new ATOM 0 HD12 ILE A 42 1.674 7.393 -4.280 1.00 0.00 H new ATOM 0 HD13 ILE A 42 2.320 8.959 -3.734 1.00 0.00 H new ATOM 555 N HIS A 43 5.423 6.831 -0.954 1.00 0.00 N ATOM 556 CA HIS A 43 6.315 6.148 -0.024 1.00 0.00 C ATOM 557 C HIS A 43 5.735 4.800 0.394 1.00 0.00 C ATOM 558 O HIS A 43 4.559 4.521 0.161 1.00 0.00 O ATOM 559 CB HIS A 43 6.559 7.016 1.211 1.00 0.00 C ATOM 560 CG HIS A 43 7.725 7.945 1.069 1.00 0.00 C ATOM 561 ND1 HIS A 43 7.587 9.297 0.840 1.00 0.00 N ATOM 562 CD2 HIS A 43 9.057 7.709 1.126 1.00 0.00 C ATOM 563 CE1 HIS A 43 8.782 9.853 0.761 1.00 0.00 C ATOM 564 NE2 HIS A 43 9.692 8.911 0.932 1.00 0.00 N ATOM 0 H HIS A 43 4.433 6.758 -0.720 1.00 0.00 H new ATOM 0 HA HIS A 43 7.264 5.974 -0.530 1.00 0.00 H new ATOM 0 HB2 HIS A 43 5.662 7.600 1.417 1.00 0.00 H new ATOM 0 HB3 HIS A 43 6.723 6.369 2.073 1.00 0.00 H new ATOM 0 HD2 HIS A 43 9.532 6.753 1.293 1.00 0.00 H new ATOM 0 HE1 HIS A 43 8.981 10.900 0.586 1.00 0.00 H new ATOM 0 HE2 HIS A 43 10.702 9.053 0.922 1.00 0.00 H new ATOM 573 N TRP A 44 6.568 3.969 1.010 1.00 0.00 N ATOM 574 CA TRP A 44 6.137 2.649 1.459 1.00 0.00 C ATOM 575 C TRP A 44 6.734 2.317 2.822 1.00 0.00 C ATOM 576 O TRP A 44 7.947 2.164 2.957 1.00 0.00 O ATOM 577 CB TRP A 44 6.540 1.584 0.438 1.00 0.00 C ATOM 578 CG TRP A 44 5.859 1.744 -0.887 1.00 0.00 C ATOM 579 CD1 TRP A 44 6.437 2.123 -2.065 1.00 0.00 C ATOM 580 CD2 TRP A 44 4.472 1.530 -1.169 1.00 0.00 C ATOM 581 NE1 TRP A 44 5.492 2.158 -3.062 1.00 0.00 N ATOM 582 CE2 TRP A 44 4.279 1.798 -2.539 1.00 0.00 C ATOM 583 CE3 TRP A 44 3.374 1.137 -0.399 1.00 0.00 C ATOM 584 CZ2 TRP A 44 3.033 1.686 -3.150 1.00 0.00 C ATOM 585 CZ3 TRP A 44 2.138 1.026 -1.007 1.00 0.00 C ATOM 586 CH2 TRP A 44 1.976 1.299 -2.372 1.00 0.00 C ATOM 0 H TRP A 44 7.545 4.185 1.210 1.00 0.00 H new ATOM 0 HA TRP A 44 5.051 2.660 1.552 1.00 0.00 H new ATOM 0 HB2 TRP A 44 7.619 1.622 0.291 1.00 0.00 H new ATOM 0 HB3 TRP A 44 6.308 0.598 0.841 1.00 0.00 H new ATOM 0 HD1 TRP A 44 7.483 2.360 -2.194 1.00 0.00 H new ATOM 0 HE1 TRP A 44 5.666 2.411 -4.035 1.00 0.00 H new ATOM 0 HE3 TRP A 44 3.489 0.924 0.653 1.00 0.00 H new ATOM 0 HZ2 TRP A 44 2.905 1.897 -4.201 1.00 0.00 H new ATOM 0 HZ3 TRP A 44 1.283 0.724 -0.421 1.00 0.00 H new ATOM 0 HH2 TRP A 44 0.998 1.202 -2.819 1.00 0.00 H new ATOM 597 N MET A 45 5.874 2.206 3.829 1.00 0.00 N ATOM 598 CA MET A 45 6.318 1.890 5.182 1.00 0.00 C ATOM 599 C MET A 45 5.839 0.503 5.600 1.00 0.00 C ATOM 600 O MET A 45 4.804 0.026 5.136 1.00 0.00 O ATOM 601 CB MET A 45 5.803 2.940 6.169 1.00 0.00 C ATOM 602 CG MET A 45 6.168 4.365 5.786 1.00 0.00 C ATOM 603 SD MET A 45 6.092 5.500 7.184 1.00 0.00 S ATOM 604 CE MET A 45 7.631 5.115 8.016 1.00 0.00 C ATOM 0 H MET A 45 4.866 2.330 3.734 1.00 0.00 H new ATOM 0 HA MET A 45 7.408 1.897 5.192 1.00 0.00 H new ATOM 0 HB2 MET A 45 4.718 2.858 6.241 1.00 0.00 H new ATOM 0 HB3 MET A 45 6.205 2.724 7.159 1.00 0.00 H new ATOM 0 HG2 MET A 45 7.174 4.378 5.366 1.00 0.00 H new ATOM 0 HG3 MET A 45 5.492 4.712 5.004 1.00 0.00 H new ATOM 0 HE1 MET A 45 7.613 5.528 9.024 1.00 0.00 H new ATOM 0 HE2 MET A 45 7.755 4.033 8.069 1.00 0.00 H new ATOM 0 HE3 MET A 45 8.463 5.549 7.461 1.00 0.00 H new ATOM 614 N LYS A 46 6.600 -0.139 6.480 1.00 0.00 N ATOM 615 CA LYS A 46 6.254 -1.471 6.963 1.00 0.00 C ATOM 616 C LYS A 46 6.390 -1.551 8.480 1.00 0.00 C ATOM 617 O LYS A 46 7.492 -1.701 9.007 1.00 0.00 O ATOM 618 CB LYS A 46 7.149 -2.523 6.304 1.00 0.00 C ATOM 619 CG LYS A 46 6.575 -3.928 6.355 1.00 0.00 C ATOM 620 CD LYS A 46 7.387 -4.893 5.508 1.00 0.00 C ATOM 621 CE LYS A 46 7.132 -6.338 5.910 1.00 0.00 C ATOM 622 NZ LYS A 46 8.047 -7.279 5.207 1.00 0.00 N ATOM 0 H LYS A 46 7.461 0.242 6.873 1.00 0.00 H new ATOM 0 HA LYS A 46 5.215 -1.669 6.698 1.00 0.00 H new ATOM 0 HB2 LYS A 46 7.316 -2.245 5.263 1.00 0.00 H new ATOM 0 HB3 LYS A 46 8.122 -2.519 6.795 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.555 -4.277 7.388 1.00 0.00 H new ATOM 0 HG3 LYS A 46 5.543 -3.914 6.004 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.135 -4.757 4.456 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.448 -4.667 5.613 1.00 0.00 H new ATOM 0 HE2 LYS A 46 7.260 -6.443 6.987 1.00 0.00 H new ATOM 0 HE3 LYS A 46 6.098 -6.601 5.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 7.912 -8.240 5.582 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 7.837 -7.272 4.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.033 -6.984 5.359 1.00 0.00 H new ATOM 636 N ASP A 47 5.262 -1.454 9.176 1.00 0.00 N ATOM 637 CA ASP A 47 5.255 -1.519 10.633 1.00 0.00 C ATOM 638 C ASP A 47 5.889 -0.269 11.236 1.00 0.00 C ATOM 639 O ASP A 47 6.459 -0.314 12.325 1.00 0.00 O ATOM 640 CB ASP A 47 5.999 -2.766 11.113 1.00 0.00 C ATOM 641 CG ASP A 47 5.603 -3.170 12.519 1.00 0.00 C ATOM 642 OD1 ASP A 47 4.395 -3.129 12.830 1.00 0.00 O ATOM 643 OD2 ASP A 47 6.502 -3.528 13.309 1.00 0.00 O ATOM 0 H ASP A 47 4.341 -1.330 8.755 1.00 0.00 H new ATOM 0 HA ASP A 47 4.218 -1.574 10.965 1.00 0.00 H new ATOM 0 HB2 ASP A 47 5.797 -3.591 10.430 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.073 -2.580 11.080 1.00 0.00 H new ATOM 648 N GLY A 48 5.786 0.846 10.518 1.00 0.00 N ATOM 649 CA GLY A 48 6.355 2.092 10.998 1.00 0.00 C ATOM 650 C GLY A 48 7.730 2.362 10.419 1.00 0.00 C ATOM 651 O GLY A 48 8.126 3.515 10.253 1.00 0.00 O ATOM 0 H GLY A 48 5.319 0.908 9.613 1.00 0.00 H new ATOM 0 HA2 GLY A 48 5.688 2.915 10.742 1.00 0.00 H new ATOM 0 HA3 GLY A 48 6.421 2.062 12.086 1.00 0.00 H new ATOM 655 N VAL A 49 8.462 1.295 10.113 1.00 0.00 N ATOM 656 CA VAL A 49 9.801 1.422 9.550 1.00 0.00 C ATOM 657 C VAL A 49 9.773 1.293 8.031 1.00 0.00 C ATOM 658 O VAL A 49 9.174 0.375 7.472 1.00 0.00 O ATOM 659 CB VAL A 49 10.755 0.359 10.127 1.00 0.00 C ATOM 660 CG1 VAL A 49 10.209 -1.039 9.880 1.00 0.00 C ATOM 661 CG2 VAL A 49 12.145 0.511 9.529 1.00 0.00 C ATOM 0 H VAL A 49 8.150 0.333 10.246 1.00 0.00 H new ATOM 0 HA VAL A 49 10.166 2.413 9.821 1.00 0.00 H new ATOM 0 HB VAL A 49 10.829 0.509 11.204 1.00 0.00 H new ATOM 0 HG11 VAL A 49 10.896 -1.777 10.294 1.00 0.00 H new ATOM 0 HG12 VAL A 49 9.236 -1.140 10.360 1.00 0.00 H new ATOM 0 HG13 VAL A 49 10.103 -1.204 8.808 1.00 0.00 H new ATOM 0 HG21 VAL A 49 12.806 -0.248 9.948 1.00 0.00 H new ATOM 0 HG22 VAL A 49 12.091 0.389 8.447 1.00 0.00 H new ATOM 0 HG23 VAL A 49 12.535 1.501 9.763 1.00 0.00 H new ATOM 671 N PRO A 50 10.438 2.235 7.346 1.00 0.00 N ATOM 672 CA PRO A 50 10.505 2.249 5.881 1.00 0.00 C ATOM 673 C PRO A 50 11.355 1.109 5.330 1.00 0.00 C ATOM 674 O PRO A 50 12.056 0.425 6.077 1.00 0.00 O ATOM 675 CB PRO A 50 11.155 3.600 5.569 1.00 0.00 C ATOM 676 CG PRO A 50 11.943 3.932 6.789 1.00 0.00 C ATOM 677 CD PRO A 50 11.175 3.359 7.947 1.00 0.00 C ATOM 0 HA PRO A 50 9.523 2.118 5.426 1.00 0.00 H new ATOM 0 HB2 PRO A 50 11.795 3.537 4.689 1.00 0.00 H new ATOM 0 HB3 PRO A 50 10.404 4.363 5.363 1.00 0.00 H new ATOM 0 HG2 PRO A 50 12.944 3.504 6.735 1.00 0.00 H new ATOM 0 HG3 PRO A 50 12.062 5.010 6.895 1.00 0.00 H new ATOM 0 HD2 PRO A 50 11.840 3.024 8.743 1.00 0.00 H new ATOM 0 HD3 PRO A 50 10.500 4.094 8.384 1.00 0.00 H new ATOM 685 N LEU A 51 11.289 0.910 4.018 1.00 0.00 N ATOM 686 CA LEU A 51 12.053 -0.148 3.365 1.00 0.00 C ATOM 687 C LEU A 51 12.965 0.426 2.286 1.00 0.00 C ATOM 688 O LEU A 51 12.658 1.436 1.652 1.00 0.00 O ATOM 689 CB LEU A 51 11.108 -1.184 2.754 1.00 0.00 C ATOM 690 CG LEU A 51 9.969 -1.666 3.652 1.00 0.00 C ATOM 691 CD1 LEU A 51 8.768 -2.080 2.816 1.00 0.00 C ATOM 692 CD2 LEU A 51 10.433 -2.820 4.529 1.00 0.00 C ATOM 0 H LEU A 51 10.715 1.467 3.385 1.00 0.00 H new ATOM 0 HA LEU A 51 12.674 -0.633 4.119 1.00 0.00 H new ATOM 0 HB2 LEU A 51 10.675 -0.761 1.847 1.00 0.00 H new ATOM 0 HB3 LEU A 51 11.697 -2.050 2.452 1.00 0.00 H new ATOM 0 HG LEU A 51 9.669 -0.842 4.299 1.00 0.00 H new ATOM 0 HD11 LEU A 51 7.967 -2.420 3.473 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.421 -1.228 2.231 1.00 0.00 H new ATOM 0 HD13 LEU A 51 9.054 -2.889 2.144 1.00 0.00 H new ATOM 0 HD21 LEU A 51 9.609 -3.150 5.162 1.00 0.00 H new ATOM 0 HD22 LEU A 51 10.761 -3.647 3.899 1.00 0.00 H new ATOM 0 HD23 LEU A 51 11.262 -2.490 5.155 1.00 0.00 H new ATOM 704 N PRO A 52 14.112 -0.233 2.068 1.00 0.00 N ATOM 705 CA PRO A 52 15.091 0.191 1.062 1.00 0.00 C ATOM 706 C PRO A 52 14.586 -0.017 -0.362 1.00 0.00 C ATOM 707 O PRO A 52 14.945 -0.993 -1.022 1.00 0.00 O ATOM 708 CB PRO A 52 16.297 -0.709 1.339 1.00 0.00 C ATOM 709 CG PRO A 52 15.724 -1.922 1.987 1.00 0.00 C ATOM 710 CD PRO A 52 14.542 -1.445 2.785 1.00 0.00 C ATOM 0 HA PRO A 52 15.312 1.256 1.132 1.00 0.00 H new ATOM 0 HB2 PRO A 52 16.821 -0.963 0.418 1.00 0.00 H new ATOM 0 HB3 PRO A 52 17.018 -0.215 1.991 1.00 0.00 H new ATOM 0 HG2 PRO A 52 15.421 -2.657 1.241 1.00 0.00 H new ATOM 0 HG3 PRO A 52 16.460 -2.406 2.630 1.00 0.00 H new ATOM 0 HD2 PRO A 52 13.751 -2.194 2.818 1.00 0.00 H new ATOM 0 HD3 PRO A 52 14.816 -1.225 3.817 1.00 0.00 H new ATOM 718 N LEU A 53 13.753 0.906 -0.830 1.00 0.00 N ATOM 719 CA LEU A 53 13.199 0.824 -2.177 1.00 0.00 C ATOM 720 C LEU A 53 12.816 2.207 -2.694 1.00 0.00 C ATOM 721 O LEU A 53 12.479 3.111 -1.929 1.00 0.00 O ATOM 722 CB LEU A 53 11.976 -0.095 -2.192 1.00 0.00 C ATOM 723 CG LEU A 53 12.207 -1.528 -1.710 1.00 0.00 C ATOM 724 CD1 LEU A 53 10.886 -2.191 -1.355 1.00 0.00 C ATOM 725 CD2 LEU A 53 12.944 -2.335 -2.769 1.00 0.00 C ATOM 0 H LEU A 53 13.446 1.720 -0.297 1.00 0.00 H new ATOM 0 HA LEU A 53 13.965 0.410 -2.833 1.00 0.00 H new ATOM 0 HB2 LEU A 53 11.201 0.355 -1.572 1.00 0.00 H new ATOM 0 HB3 LEU A 53 11.588 -0.133 -3.210 1.00 0.00 H new ATOM 0 HG LEU A 53 12.825 -1.494 -0.813 1.00 0.00 H new ATOM 0 HD11 LEU A 53 11.070 -3.210 -1.014 1.00 0.00 H new ATOM 0 HD12 LEU A 53 10.397 -1.626 -0.562 1.00 0.00 H new ATOM 0 HD13 LEU A 53 10.242 -2.213 -2.234 1.00 0.00 H new ATOM 0 HD21 LEU A 53 13.100 -3.352 -2.409 1.00 0.00 H new ATOM 0 HD22 LEU A 53 12.352 -2.361 -3.684 1.00 0.00 H new ATOM 0 HD23 LEU A 53 13.909 -1.871 -2.974 1.00 0.00 H new ATOM 737 N PRO A 54 12.867 2.377 -4.023 1.00 0.00 N ATOM 738 CA PRO A 54 12.527 3.647 -4.672 1.00 0.00 C ATOM 739 C PRO A 54 11.036 3.958 -4.591 1.00 0.00 C ATOM 740 O PRO A 54 10.185 3.089 -4.786 1.00 0.00 O ATOM 741 CB PRO A 54 12.949 3.426 -6.127 1.00 0.00 C ATOM 742 CG PRO A 54 12.887 1.950 -6.319 1.00 0.00 C ATOM 743 CD PRO A 54 13.261 1.343 -4.995 1.00 0.00 C ATOM 0 HA PRO A 54 13.020 4.494 -4.195 1.00 0.00 H new ATOM 0 HB2 PRO A 54 12.281 3.943 -6.816 1.00 0.00 H new ATOM 0 HB3 PRO A 54 13.954 3.807 -6.310 1.00 0.00 H new ATOM 0 HG2 PRO A 54 11.888 1.638 -6.623 1.00 0.00 H new ATOM 0 HG3 PRO A 54 13.573 1.629 -7.103 1.00 0.00 H new ATOM 0 HD2 PRO A 54 12.734 0.405 -4.820 1.00 0.00 H new ATOM 0 HD3 PRO A 54 14.328 1.125 -4.940 1.00 0.00 H new ATOM 751 N PRO A 55 10.710 5.225 -4.298 1.00 0.00 N ATOM 752 CA PRO A 55 9.321 5.680 -4.186 1.00 0.00 C ATOM 753 C PRO A 55 8.609 5.705 -5.533 1.00 0.00 C ATOM 754 O PRO A 55 9.038 6.392 -6.460 1.00 0.00 O ATOM 755 CB PRO A 55 9.456 7.098 -3.625 1.00 0.00 C ATOM 756 CG PRO A 55 10.812 7.545 -4.050 1.00 0.00 C ATOM 757 CD PRO A 55 11.673 6.312 -4.054 1.00 0.00 C ATOM 0 HA PRO A 55 8.724 5.016 -3.562 1.00 0.00 H new ATOM 0 HB2 PRO A 55 8.681 7.755 -4.019 1.00 0.00 H new ATOM 0 HB3 PRO A 55 9.359 7.105 -2.539 1.00 0.00 H new ATOM 0 HG2 PRO A 55 10.780 8.002 -5.039 1.00 0.00 H new ATOM 0 HG3 PRO A 55 11.208 8.295 -3.365 1.00 0.00 H new ATOM 0 HD2 PRO A 55 12.435 6.356 -4.832 1.00 0.00 H new ATOM 0 HD3 PRO A 55 12.194 6.182 -3.105 1.00 0.00 H new ATOM 765 N SER A 56 7.518 4.952 -5.636 1.00 0.00 N ATOM 766 CA SER A 56 6.748 4.886 -6.872 1.00 0.00 C ATOM 767 C SER A 56 5.264 4.685 -6.578 1.00 0.00 C ATOM 768 O SER A 56 4.878 4.168 -5.529 1.00 0.00 O ATOM 769 CB SER A 56 7.262 3.751 -7.758 1.00 0.00 C ATOM 770 OG SER A 56 8.299 4.201 -8.613 1.00 0.00 O ATOM 0 H SER A 56 7.148 4.379 -4.878 1.00 0.00 H new ATOM 0 HA SER A 56 6.871 5.832 -7.398 1.00 0.00 H new ATOM 0 HB2 SER A 56 7.629 2.936 -7.134 1.00 0.00 H new ATOM 0 HB3 SER A 56 6.442 3.351 -8.355 1.00 0.00 H new ATOM 0 HG SER A 56 8.777 4.942 -8.186 1.00 0.00 H new ATOM 776 N PRO A 57 4.412 5.102 -7.525 1.00 0.00 N ATOM 777 CA PRO A 57 2.957 4.978 -7.392 1.00 0.00 C ATOM 778 C PRO A 57 2.489 3.529 -7.472 1.00 0.00 C ATOM 779 O PRO A 57 1.317 3.231 -7.242 1.00 0.00 O ATOM 780 CB PRO A 57 2.423 5.779 -8.582 1.00 0.00 C ATOM 781 CG PRO A 57 3.521 5.743 -9.588 1.00 0.00 C ATOM 782 CD PRO A 57 4.803 5.727 -8.800 1.00 0.00 C ATOM 0 HA PRO A 57 2.604 5.337 -6.426 1.00 0.00 H new ATOM 0 HB2 PRO A 57 1.509 5.337 -8.978 1.00 0.00 H new ATOM 0 HB3 PRO A 57 2.183 6.803 -8.294 1.00 0.00 H new ATOM 0 HG2 PRO A 57 3.441 4.860 -10.222 1.00 0.00 H new ATOM 0 HG3 PRO A 57 3.477 6.612 -10.245 1.00 0.00 H new ATOM 0 HD2 PRO A 57 5.579 5.154 -9.307 1.00 0.00 H new ATOM 0 HD3 PRO A 57 5.196 6.733 -8.651 1.00 0.00 H new ATOM 790 N VAL A 58 3.413 2.631 -7.798 1.00 0.00 N ATOM 791 CA VAL A 58 3.095 1.212 -7.906 1.00 0.00 C ATOM 792 C VAL A 58 4.233 0.352 -7.368 1.00 0.00 C ATOM 793 O VAL A 58 5.372 0.453 -7.823 1.00 0.00 O ATOM 794 CB VAL A 58 2.809 0.811 -9.365 1.00 0.00 C ATOM 795 CG1 VAL A 58 3.886 1.357 -10.291 1.00 0.00 C ATOM 796 CG2 VAL A 58 2.704 -0.702 -9.491 1.00 0.00 C ATOM 0 H VAL A 58 4.388 2.861 -7.992 1.00 0.00 H new ATOM 0 HA VAL A 58 2.200 1.041 -7.308 1.00 0.00 H new ATOM 0 HB VAL A 58 1.854 1.245 -9.662 1.00 0.00 H new ATOM 0 HG11 VAL A 58 3.666 1.063 -11.317 1.00 0.00 H new ATOM 0 HG12 VAL A 58 3.908 2.445 -10.222 1.00 0.00 H new ATOM 0 HG13 VAL A 58 4.856 0.955 -9.998 1.00 0.00 H new ATOM 0 HG21 VAL A 58 2.502 -0.968 -10.529 1.00 0.00 H new ATOM 0 HG22 VAL A 58 3.642 -1.159 -9.176 1.00 0.00 H new ATOM 0 HG23 VAL A 58 1.893 -1.064 -8.859 1.00 0.00 H new ATOM 806 N LEU A 59 3.916 -0.497 -6.396 1.00 0.00 N ATOM 807 CA LEU A 59 4.911 -1.377 -5.794 1.00 0.00 C ATOM 808 C LEU A 59 4.516 -2.841 -5.962 1.00 0.00 C ATOM 809 O LEU A 59 3.484 -3.278 -5.453 1.00 0.00 O ATOM 810 CB LEU A 59 5.079 -1.050 -4.309 1.00 0.00 C ATOM 811 CG LEU A 59 5.698 -2.150 -3.445 1.00 0.00 C ATOM 812 CD1 LEU A 59 7.074 -2.529 -3.969 1.00 0.00 C ATOM 813 CD2 LEU A 59 5.782 -1.703 -1.993 1.00 0.00 C ATOM 0 H LEU A 59 2.978 -0.594 -6.008 1.00 0.00 H new ATOM 0 HA LEU A 59 5.860 -1.214 -6.305 1.00 0.00 H new ATOM 0 HB2 LEU A 59 5.697 -0.156 -4.222 1.00 0.00 H new ATOM 0 HB3 LEU A 59 4.100 -0.802 -3.899 1.00 0.00 H new ATOM 0 HG LEU A 59 5.057 -3.030 -3.497 1.00 0.00 H new ATOM 0 HD11 LEU A 59 7.499 -3.313 -3.342 1.00 0.00 H new ATOM 0 HD12 LEU A 59 6.986 -2.891 -4.993 1.00 0.00 H new ATOM 0 HD13 LEU A 59 7.725 -1.655 -3.948 1.00 0.00 H new ATOM 0 HD21 LEU A 59 6.225 -2.498 -1.393 1.00 0.00 H new ATOM 0 HD22 LEU A 59 6.400 -0.808 -1.923 1.00 0.00 H new ATOM 0 HD23 LEU A 59 4.781 -1.483 -1.622 1.00 0.00 H new ATOM 825 N ILE A 60 5.345 -3.594 -6.677 1.00 0.00 N ATOM 826 CA ILE A 60 5.084 -5.009 -6.909 1.00 0.00 C ATOM 827 C ILE A 60 5.944 -5.882 -6.002 1.00 0.00 C ATOM 828 O ILE A 60 7.173 -5.798 -6.024 1.00 0.00 O ATOM 829 CB ILE A 60 5.346 -5.397 -8.376 1.00 0.00 C ATOM 830 CG1 ILE A 60 4.540 -4.498 -9.316 1.00 0.00 C ATOM 831 CG2 ILE A 60 5.000 -6.860 -8.607 1.00 0.00 C ATOM 832 CD1 ILE A 60 5.274 -3.241 -9.728 1.00 0.00 C ATOM 0 H ILE A 60 6.203 -3.248 -7.106 1.00 0.00 H new ATOM 0 HA ILE A 60 4.032 -5.178 -6.680 1.00 0.00 H new ATOM 0 HB ILE A 60 6.406 -5.257 -8.590 1.00 0.00 H new ATOM 0 HG12 ILE A 60 4.276 -5.064 -10.209 1.00 0.00 H new ATOM 0 HG13 ILE A 60 3.606 -4.220 -8.827 1.00 0.00 H new ATOM 0 HG21 ILE A 60 5.191 -7.119 -9.649 1.00 0.00 H new ATOM 0 HG22 ILE A 60 5.614 -7.486 -7.959 1.00 0.00 H new ATOM 0 HG23 ILE A 60 3.947 -7.025 -8.379 1.00 0.00 H new ATOM 0 HD11 ILE A 60 4.643 -2.653 -10.394 1.00 0.00 H new ATOM 0 HD12 ILE A 60 5.514 -2.653 -8.842 1.00 0.00 H new ATOM 0 HD13 ILE A 60 6.195 -3.510 -10.245 1.00 0.00 H new ATOM 844 N LEU A 61 5.292 -6.723 -5.208 1.00 0.00 N ATOM 845 CA LEU A 61 5.997 -7.615 -4.294 1.00 0.00 C ATOM 846 C LEU A 61 5.904 -9.063 -4.766 1.00 0.00 C ATOM 847 O LEU A 61 5.157 -9.874 -4.218 1.00 0.00 O ATOM 848 CB LEU A 61 5.421 -7.490 -2.882 1.00 0.00 C ATOM 849 CG LEU A 61 6.380 -7.814 -1.735 1.00 0.00 C ATOM 850 CD1 LEU A 61 7.585 -6.888 -1.769 1.00 0.00 C ATOM 851 CD2 LEU A 61 5.663 -7.712 -0.397 1.00 0.00 C ATOM 0 H LEU A 61 4.276 -6.806 -5.178 1.00 0.00 H new ATOM 0 HA LEU A 61 7.047 -7.323 -4.279 1.00 0.00 H new ATOM 0 HB2 LEU A 61 5.057 -6.471 -2.748 1.00 0.00 H new ATOM 0 HB3 LEU A 61 4.557 -8.150 -2.804 1.00 0.00 H new ATOM 0 HG LEU A 61 6.732 -8.838 -1.859 1.00 0.00 H new ATOM 0 HD11 LEU A 61 8.256 -7.133 -0.946 1.00 0.00 H new ATOM 0 HD12 LEU A 61 8.112 -7.011 -2.715 1.00 0.00 H new ATOM 0 HD13 LEU A 61 7.253 -5.855 -1.670 1.00 0.00 H new ATOM 0 HD21 LEU A 61 6.360 -7.946 0.408 1.00 0.00 H new ATOM 0 HD22 LEU A 61 5.282 -6.699 -0.265 1.00 0.00 H new ATOM 0 HD23 LEU A 61 4.833 -8.418 -0.374 1.00 0.00 H new ATOM 863 N PRO A 62 6.681 -9.397 -5.806 1.00 0.00 N ATOM 864 CA PRO A 62 6.707 -10.749 -6.373 1.00 0.00 C ATOM 865 C PRO A 62 7.359 -11.759 -5.435 1.00 0.00 C ATOM 866 O PRO A 62 8.303 -11.432 -4.717 1.00 0.00 O ATOM 867 CB PRO A 62 7.542 -10.584 -7.645 1.00 0.00 C ATOM 868 CG PRO A 62 8.407 -9.401 -7.380 1.00 0.00 C ATOM 869 CD PRO A 62 7.596 -8.482 -6.509 1.00 0.00 C ATOM 0 HA PRO A 62 5.704 -11.135 -6.552 1.00 0.00 H new ATOM 0 HB2 PRO A 62 8.139 -11.474 -7.845 1.00 0.00 H new ATOM 0 HB3 PRO A 62 6.908 -10.423 -8.517 1.00 0.00 H new ATOM 0 HG2 PRO A 62 9.330 -9.697 -6.882 1.00 0.00 H new ATOM 0 HG3 PRO A 62 8.690 -8.908 -8.310 1.00 0.00 H new ATOM 0 HD2 PRO A 62 8.226 -7.930 -5.812 1.00 0.00 H new ATOM 0 HD3 PRO A 62 7.052 -7.745 -7.100 1.00 0.00 H new ATOM 877 N GLU A 63 6.849 -12.986 -5.448 1.00 0.00 N ATOM 878 CA GLU A 63 7.383 -14.044 -4.597 1.00 0.00 C ATOM 879 C GLU A 63 7.207 -13.695 -3.122 1.00 0.00 C ATOM 880 O GLU A 63 8.172 -13.684 -2.357 1.00 0.00 O ATOM 881 CB GLU A 63 8.863 -14.277 -4.905 1.00 0.00 C ATOM 882 CG GLU A 63 9.101 -15.137 -6.135 1.00 0.00 C ATOM 883 CD GLU A 63 10.548 -15.570 -6.273 1.00 0.00 C ATOM 884 OE1 GLU A 63 11.164 -15.921 -5.245 1.00 0.00 O ATOM 885 OE2 GLU A 63 11.064 -15.557 -7.411 1.00 0.00 O ATOM 0 H GLU A 63 6.068 -13.272 -6.038 1.00 0.00 H new ATOM 0 HA GLU A 63 6.828 -14.959 -4.805 1.00 0.00 H new ATOM 0 HB2 GLU A 63 9.352 -13.313 -5.046 1.00 0.00 H new ATOM 0 HB3 GLU A 63 9.334 -14.751 -4.044 1.00 0.00 H new ATOM 0 HG2 GLU A 63 8.465 -16.020 -6.085 1.00 0.00 H new ATOM 0 HG3 GLU A 63 8.805 -14.581 -7.025 1.00 0.00 H new ATOM 892 N ILE A 64 5.970 -13.412 -2.730 1.00 0.00 N ATOM 893 CA ILE A 64 5.667 -13.064 -1.348 1.00 0.00 C ATOM 894 C ILE A 64 5.779 -14.282 -0.437 1.00 0.00 C ATOM 895 O ILE A 64 5.565 -15.414 -0.868 1.00 0.00 O ATOM 896 CB ILE A 64 4.255 -12.465 -1.214 1.00 0.00 C ATOM 897 CG1 ILE A 64 4.289 -10.958 -1.474 1.00 0.00 C ATOM 898 CG2 ILE A 64 3.684 -12.757 0.166 1.00 0.00 C ATOM 899 CD1 ILE A 64 2.972 -10.399 -1.965 1.00 0.00 C ATOM 0 H ILE A 64 5.161 -13.417 -3.351 1.00 0.00 H new ATOM 0 HA ILE A 64 6.400 -12.317 -1.044 1.00 0.00 H new ATOM 0 HB ILE A 64 3.608 -12.928 -1.959 1.00 0.00 H new ATOM 0 HG12 ILE A 64 4.572 -10.445 -0.555 1.00 0.00 H new ATOM 0 HG13 ILE A 64 5.063 -10.742 -2.210 1.00 0.00 H new ATOM 0 HG21 ILE A 64 2.686 -12.327 0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 64 3.628 -13.835 0.316 1.00 0.00 H new ATOM 0 HG23 ILE A 64 4.329 -12.318 0.927 1.00 0.00 H new ATOM 0 HD11 ILE A 64 3.070 -9.326 -2.128 1.00 0.00 H new ATOM 0 HD12 ILE A 64 2.697 -10.885 -2.901 1.00 0.00 H new ATOM 0 HD13 ILE A 64 2.198 -10.583 -1.220 1.00 0.00 H new ATOM 911 N GLY A 65 6.116 -14.041 0.826 1.00 0.00 N ATOM 912 CA GLY A 65 6.249 -15.127 1.779 1.00 0.00 C ATOM 913 C GLY A 65 5.870 -14.714 3.187 1.00 0.00 C ATOM 914 O GLY A 65 5.116 -13.763 3.396 1.00 0.00 O ATOM 0 H GLY A 65 6.299 -13.113 1.206 1.00 0.00 H new ATOM 0 HA2 GLY A 65 5.619 -15.960 1.466 1.00 0.00 H new ATOM 0 HA3 GLY A 65 7.278 -15.486 1.774 1.00 0.00 H new ATOM 918 N PRO A 66 6.399 -15.439 4.184 1.00 0.00 N ATOM 919 CA PRO A 66 6.125 -15.161 5.597 1.00 0.00 C ATOM 920 C PRO A 66 6.770 -13.863 6.068 1.00 0.00 C ATOM 921 O PRO A 66 6.225 -13.163 6.921 1.00 0.00 O ATOM 922 CB PRO A 66 6.744 -16.360 6.320 1.00 0.00 C ATOM 923 CG PRO A 66 7.809 -16.849 5.400 1.00 0.00 C ATOM 924 CD PRO A 66 7.306 -16.586 4.008 1.00 0.00 C ATOM 0 HA PRO A 66 5.060 -15.034 5.789 1.00 0.00 H new ATOM 0 HB2 PRO A 66 7.158 -16.069 7.286 1.00 0.00 H new ATOM 0 HB3 PRO A 66 6.001 -17.134 6.512 1.00 0.00 H new ATOM 0 HG2 PRO A 66 8.750 -16.328 5.580 1.00 0.00 H new ATOM 0 HG3 PRO A 66 7.999 -17.912 5.552 1.00 0.00 H new ATOM 0 HD2 PRO A 66 8.121 -16.352 3.324 1.00 0.00 H new ATOM 0 HD3 PRO A 66 6.785 -17.451 3.599 1.00 0.00 H new ATOM 932 N GLN A 67 7.933 -13.548 5.507 1.00 0.00 N ATOM 933 CA GLN A 67 8.652 -12.332 5.872 1.00 0.00 C ATOM 934 C GLN A 67 7.952 -11.098 5.313 1.00 0.00 C ATOM 935 O GLN A 67 8.066 -10.004 5.867 1.00 0.00 O ATOM 936 CB GLN A 67 10.092 -12.393 5.359 1.00 0.00 C ATOM 937 CG GLN A 67 10.194 -12.558 3.851 1.00 0.00 C ATOM 938 CD GLN A 67 11.577 -12.235 3.321 1.00 0.00 C ATOM 939 OE1 GLN A 67 12.585 -12.667 3.880 1.00 0.00 O ATOM 940 NE2 GLN A 67 11.632 -11.471 2.236 1.00 0.00 N ATOM 0 H GLN A 67 8.397 -14.117 4.799 1.00 0.00 H new ATOM 0 HA GLN A 67 8.664 -12.259 6.959 1.00 0.00 H new ATOM 0 HB2 GLN A 67 10.612 -11.481 5.652 1.00 0.00 H new ATOM 0 HB3 GLN A 67 10.606 -13.223 5.843 1.00 0.00 H new ATOM 0 HG2 GLN A 67 9.937 -13.583 3.583 1.00 0.00 H new ATOM 0 HG3 GLN A 67 9.463 -11.909 3.368 1.00 0.00 H new ATOM 0 HE21 GLN A 67 10.771 -11.135 1.805 1.00 0.00 H new ATOM 0 HE22 GLN A 67 12.535 -11.221 1.834 1.00 0.00 H new ATOM 949 N ASP A 68 7.229 -11.280 4.213 1.00 0.00 N ATOM 950 CA ASP A 68 6.510 -10.181 3.580 1.00 0.00 C ATOM 951 C ASP A 68 5.324 -9.745 4.433 1.00 0.00 C ATOM 952 O ASP A 68 4.975 -8.565 4.470 1.00 0.00 O ATOM 953 CB ASP A 68 6.029 -10.594 2.188 1.00 0.00 C ATOM 954 CG ASP A 68 7.170 -11.010 1.280 1.00 0.00 C ATOM 955 OD1 ASP A 68 7.879 -11.978 1.624 1.00 0.00 O ATOM 956 OD2 ASP A 68 7.352 -10.367 0.226 1.00 0.00 O ATOM 0 H ASP A 68 7.126 -12.179 3.741 1.00 0.00 H new ATOM 0 HA ASP A 68 7.195 -9.338 3.484 1.00 0.00 H new ATOM 0 HB2 ASP A 68 5.323 -11.419 2.281 1.00 0.00 H new ATOM 0 HB3 ASP A 68 5.490 -9.764 1.732 1.00 0.00 H new ATOM 961 N GLN A 69 4.708 -10.704 5.117 1.00 0.00 N ATOM 962 CA GLN A 69 3.560 -10.417 5.969 1.00 0.00 C ATOM 963 C GLN A 69 3.823 -9.198 6.846 1.00 0.00 C ATOM 964 O GLN A 69 4.890 -9.069 7.444 1.00 0.00 O ATOM 965 CB GLN A 69 3.233 -11.628 6.844 1.00 0.00 C ATOM 966 CG GLN A 69 2.765 -12.841 6.056 1.00 0.00 C ATOM 967 CD GLN A 69 2.568 -14.064 6.929 1.00 0.00 C ATOM 968 OE1 GLN A 69 1.472 -14.620 7.000 1.00 0.00 O ATOM 969 NE2 GLN A 69 3.632 -14.491 7.598 1.00 0.00 N ATOM 0 H GLN A 69 4.984 -11.686 5.098 1.00 0.00 H new ATOM 0 HA GLN A 69 2.707 -10.201 5.325 1.00 0.00 H new ATOM 0 HB2 GLN A 69 4.118 -11.899 7.420 1.00 0.00 H new ATOM 0 HB3 GLN A 69 2.460 -11.350 7.560 1.00 0.00 H new ATOM 0 HG2 GLN A 69 1.827 -12.603 5.554 1.00 0.00 H new ATOM 0 HG3 GLN A 69 3.495 -13.068 5.279 1.00 0.00 H new ATOM 0 HE21 GLN A 69 4.521 -13.999 7.509 1.00 0.00 H new ATOM 0 HE22 GLN A 69 3.560 -15.311 8.201 1.00 0.00 H new ATOM 978 N GLY A 70 2.842 -8.303 6.916 1.00 0.00 N ATOM 979 CA GLY A 70 2.988 -7.104 7.722 1.00 0.00 C ATOM 980 C GLY A 70 2.064 -5.989 7.274 1.00 0.00 C ATOM 981 O GLY A 70 1.210 -6.189 6.409 1.00 0.00 O ATOM 0 H GLY A 70 1.949 -8.386 6.429 1.00 0.00 H new ATOM 0 HA2 GLY A 70 2.784 -7.344 8.765 1.00 0.00 H new ATOM 0 HA3 GLY A 70 4.021 -6.759 7.671 1.00 0.00 H new ATOM 985 N THR A 71 2.232 -4.810 7.865 1.00 0.00 N ATOM 986 CA THR A 71 1.405 -3.660 7.525 1.00 0.00 C ATOM 987 C THR A 71 2.025 -2.853 6.390 1.00 0.00 C ATOM 988 O THR A 71 3.222 -2.564 6.403 1.00 0.00 O ATOM 989 CB THR A 71 1.196 -2.738 8.741 1.00 0.00 C ATOM 990 OG1 THR A 71 2.414 -2.628 9.487 1.00 0.00 O ATOM 991 CG2 THR A 71 0.091 -3.270 9.640 1.00 0.00 C ATOM 0 H THR A 71 2.934 -4.627 8.582 1.00 0.00 H new ATOM 0 HA THR A 71 0.439 -4.050 7.204 1.00 0.00 H new ATOM 0 HB THR A 71 0.903 -1.753 8.377 1.00 0.00 H new ATOM 0 HG1 THR A 71 2.214 -2.322 10.396 1.00 0.00 H new ATOM 0 HG21 THR A 71 -0.038 -2.602 10.492 1.00 0.00 H new ATOM 0 HG22 THR A 71 -0.841 -3.325 9.077 1.00 0.00 H new ATOM 0 HG23 THR A 71 0.359 -4.265 9.996 1.00 0.00 H new ATOM 999 N TYR A 72 1.205 -2.490 5.411 1.00 0.00 N ATOM 1000 CA TYR A 72 1.675 -1.717 4.267 1.00 0.00 C ATOM 1001 C TYR A 72 0.818 -0.471 4.063 1.00 0.00 C ATOM 1002 O TYR A 72 -0.401 -0.560 3.914 1.00 0.00 O ATOM 1003 CB TYR A 72 1.656 -2.576 3.002 1.00 0.00 C ATOM 1004 CG TYR A 72 2.761 -3.606 2.952 1.00 0.00 C ATOM 1005 CD1 TYR A 72 2.658 -4.800 3.655 1.00 0.00 C ATOM 1006 CD2 TYR A 72 3.910 -3.385 2.201 1.00 0.00 C ATOM 1007 CE1 TYR A 72 3.666 -5.743 3.613 1.00 0.00 C ATOM 1008 CE2 TYR A 72 4.923 -4.323 2.153 1.00 0.00 C ATOM 1009 CZ TYR A 72 4.796 -5.500 2.861 1.00 0.00 C ATOM 1010 OH TYR A 72 5.803 -6.438 2.815 1.00 0.00 O ATOM 0 H TYR A 72 0.211 -2.718 5.386 1.00 0.00 H new ATOM 0 HA TYR A 72 2.699 -1.403 4.469 1.00 0.00 H new ATOM 0 HB2 TYR A 72 0.694 -3.084 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 72 1.737 -1.926 2.131 1.00 0.00 H new ATOM 0 HD1 TYR A 72 1.774 -4.994 4.245 1.00 0.00 H new ATOM 0 HD2 TYR A 72 4.012 -2.464 1.646 1.00 0.00 H new ATOM 0 HE1 TYR A 72 3.570 -6.666 4.166 1.00 0.00 H new ATOM 0 HE2 TYR A 72 5.809 -4.136 1.565 1.00 0.00 H new ATOM 0 HH TYR A 72 5.564 -7.202 3.380 1.00 0.00 H new ATOM 1020 N SER A 73 1.465 0.690 4.056 1.00 0.00 N ATOM 1021 CA SER A 73 0.764 1.955 3.873 1.00 0.00 C ATOM 1022 C SER A 73 1.652 2.971 3.161 1.00 0.00 C ATOM 1023 O SER A 73 2.862 3.021 3.386 1.00 0.00 O ATOM 1024 CB SER A 73 0.313 2.513 5.224 1.00 0.00 C ATOM 1025 OG SER A 73 0.054 3.904 5.141 1.00 0.00 O ATOM 0 H SER A 73 2.474 0.781 4.175 1.00 0.00 H new ATOM 0 HA SER A 73 -0.113 1.769 3.254 1.00 0.00 H new ATOM 0 HB2 SER A 73 -0.585 1.992 5.555 1.00 0.00 H new ATOM 0 HB3 SER A 73 1.083 2.327 5.973 1.00 0.00 H new ATOM 0 HG SER A 73 -0.845 4.090 5.484 1.00 0.00 H new ATOM 1031 N CYS A 74 1.043 3.780 2.301 1.00 0.00 N ATOM 1032 CA CYS A 74 1.777 4.795 1.554 1.00 0.00 C ATOM 1033 C CYS A 74 1.684 6.152 2.247 1.00 0.00 C ATOM 1034 O CYS A 74 0.666 6.483 2.854 1.00 0.00 O ATOM 1035 CB CYS A 74 1.234 4.900 0.128 1.00 0.00 C ATOM 1036 SG CYS A 74 -0.563 5.179 0.034 1.00 0.00 S ATOM 0 H CYS A 74 0.043 3.753 2.104 1.00 0.00 H new ATOM 0 HA CYS A 74 2.825 4.497 1.515 1.00 0.00 H new ATOM 0 HB2 CYS A 74 1.745 5.715 -0.384 1.00 0.00 H new ATOM 0 HB3 CYS A 74 1.477 3.984 -0.410 1.00 0.00 H new ATOM 1041 N VAL A 75 2.755 6.933 2.150 1.00 0.00 N ATOM 1042 CA VAL A 75 2.795 8.255 2.765 1.00 0.00 C ATOM 1043 C VAL A 75 2.954 9.346 1.712 1.00 0.00 C ATOM 1044 O VAL A 75 4.070 9.693 1.327 1.00 0.00 O ATOM 1045 CB VAL A 75 3.946 8.366 3.782 1.00 0.00 C ATOM 1046 CG1 VAL A 75 3.986 9.758 4.394 1.00 0.00 C ATOM 1047 CG2 VAL A 75 3.808 7.303 4.861 1.00 0.00 C ATOM 0 H VAL A 75 3.606 6.674 1.652 1.00 0.00 H new ATOM 0 HA VAL A 75 1.847 8.392 3.285 1.00 0.00 H new ATOM 0 HB VAL A 75 4.887 8.199 3.259 1.00 0.00 H new ATOM 0 HG11 VAL A 75 4.806 9.817 5.110 1.00 0.00 H new ATOM 0 HG12 VAL A 75 4.137 10.497 3.607 1.00 0.00 H new ATOM 0 HG13 VAL A 75 3.044 9.959 4.904 1.00 0.00 H new ATOM 0 HG21 VAL A 75 4.630 7.396 5.571 1.00 0.00 H new ATOM 0 HG22 VAL A 75 2.860 7.436 5.383 1.00 0.00 H new ATOM 0 HG23 VAL A 75 3.835 6.314 4.403 1.00 0.00 H new ATOM 1057 N ALA A 76 1.830 9.884 1.251 1.00 0.00 N ATOM 1058 CA ALA A 76 1.844 10.939 0.245 1.00 0.00 C ATOM 1059 C ALA A 76 1.849 12.318 0.895 1.00 0.00 C ATOM 1060 O ALA A 76 1.072 12.588 1.811 1.00 0.00 O ATOM 1061 CB ALA A 76 0.649 10.796 -0.686 1.00 0.00 C ATOM 0 H ALA A 76 0.898 9.607 1.558 1.00 0.00 H new ATOM 0 HA ALA A 76 2.759 10.839 -0.338 1.00 0.00 H new ATOM 0 HB1 ALA A 76 0.672 11.590 -1.432 1.00 0.00 H new ATOM 0 HB2 ALA A 76 0.690 9.828 -1.185 1.00 0.00 H new ATOM 0 HB3 ALA A 76 -0.273 10.867 -0.109 1.00 0.00 H new ATOM 1177 N GLU A 85 -0.957 9.771 5.475 1.00 0.00 N ATOM 1178 CA GLU A 85 -0.775 8.326 5.548 1.00 0.00 C ATOM 1179 C GLU A 85 -2.115 7.603 5.438 1.00 0.00 C ATOM 1180 O GLU A 85 -3.034 7.855 6.216 1.00 0.00 O ATOM 1181 CB GLU A 85 -0.082 7.942 6.857 1.00 0.00 C ATOM 1182 CG GLU A 85 0.722 6.656 6.765 1.00 0.00 C ATOM 1183 CD GLU A 85 1.649 6.462 7.949 1.00 0.00 C ATOM 1184 OE1 GLU A 85 1.144 6.353 9.086 1.00 0.00 O ATOM 1185 OE2 GLU A 85 2.879 6.420 7.739 1.00 0.00 O ATOM 0 HA GLU A 85 -0.147 8.022 4.710 1.00 0.00 H new ATOM 0 HB2 GLU A 85 0.580 8.754 7.160 1.00 0.00 H new ATOM 0 HB3 GLU A 85 -0.834 7.835 7.639 1.00 0.00 H new ATOM 0 HG2 GLU A 85 0.039 5.809 6.700 1.00 0.00 H new ATOM 0 HG3 GLU A 85 1.309 6.664 5.846 1.00 0.00 H new ATOM 1192 N SER A 86 -2.216 6.703 4.465 1.00 0.00 N ATOM 1193 CA SER A 86 -3.444 5.946 4.249 1.00 0.00 C ATOM 1194 C SER A 86 -3.629 4.890 5.334 1.00 0.00 C ATOM 1195 O SER A 86 -2.764 4.707 6.191 1.00 0.00 O ATOM 1196 CB SER A 86 -3.421 5.279 2.872 1.00 0.00 C ATOM 1197 OG SER A 86 -2.466 4.233 2.827 1.00 0.00 O ATOM 0 H SER A 86 -1.463 6.480 3.814 1.00 0.00 H new ATOM 0 HA SER A 86 -4.283 6.641 4.295 1.00 0.00 H new ATOM 0 HB2 SER A 86 -4.410 4.883 2.640 1.00 0.00 H new ATOM 0 HB3 SER A 86 -3.188 6.021 2.109 1.00 0.00 H new ATOM 0 HG SER A 86 -1.858 4.378 2.072 1.00 0.00 H new ATOM 1203 N ARG A 87 -4.763 4.199 5.291 1.00 0.00 N ATOM 1204 CA ARG A 87 -5.064 3.162 6.272 1.00 0.00 C ATOM 1205 C ARG A 87 -3.937 2.136 6.341 1.00 0.00 C ATOM 1206 O ARG A 87 -2.983 2.194 5.565 1.00 0.00 O ATOM 1207 CB ARG A 87 -6.380 2.466 5.922 1.00 0.00 C ATOM 1208 CG ARG A 87 -7.613 3.241 6.358 1.00 0.00 C ATOM 1209 CD ARG A 87 -8.027 2.876 7.775 1.00 0.00 C ATOM 1210 NE ARG A 87 -8.596 1.533 7.851 1.00 0.00 N ATOM 1211 CZ ARG A 87 -9.330 1.103 8.871 1.00 0.00 C ATOM 1212 NH1 ARG A 87 -9.584 1.906 9.895 1.00 0.00 N ATOM 1213 NH2 ARG A 87 -9.813 -0.133 8.868 1.00 0.00 N ATOM 0 H ARG A 87 -5.489 4.338 4.588 1.00 0.00 H new ATOM 0 HA ARG A 87 -5.160 3.637 7.248 1.00 0.00 H new ATOM 0 HB2 ARG A 87 -6.423 2.308 4.844 1.00 0.00 H new ATOM 0 HB3 ARG A 87 -6.396 1.481 6.389 1.00 0.00 H new ATOM 0 HG2 ARG A 87 -7.411 4.311 6.301 1.00 0.00 H new ATOM 0 HG3 ARG A 87 -8.435 3.035 5.673 1.00 0.00 H new ATOM 0 HD2 ARG A 87 -7.161 2.940 8.434 1.00 0.00 H new ATOM 0 HD3 ARG A 87 -8.757 3.600 8.137 1.00 0.00 H new ATOM 0 HE ARG A 87 -8.420 0.890 7.079 1.00 0.00 H new ATOM 0 HH11 ARG A 87 -9.215 2.857 9.901 1.00 0.00 H new ATOM 0 HH12 ARG A 87 -10.148 1.573 10.677 1.00 0.00 H new ATOM 0 HH21 ARG A 87 -9.621 -0.754 8.082 1.00 0.00 H new ATOM 0 HH22 ARG A 87 -10.377 -0.462 9.652 1.00 0.00 H new ATOM 1227 N ALA A 88 -4.053 1.199 7.276 1.00 0.00 N ATOM 1228 CA ALA A 88 -3.045 0.160 7.445 1.00 0.00 C ATOM 1229 C ALA A 88 -3.501 -1.155 6.821 1.00 0.00 C ATOM 1230 O ALA A 88 -4.510 -1.731 7.229 1.00 0.00 O ATOM 1231 CB ALA A 88 -2.732 -0.036 8.921 1.00 0.00 C ATOM 0 H ALA A 88 -4.835 1.138 7.928 1.00 0.00 H new ATOM 0 HA ALA A 88 -2.139 0.481 6.931 1.00 0.00 H new ATOM 0 HB1 ALA A 88 -1.978 -0.815 9.033 1.00 0.00 H new ATOM 0 HB2 ALA A 88 -2.355 0.897 9.340 1.00 0.00 H new ATOM 0 HB3 ALA A 88 -3.639 -0.331 9.449 1.00 0.00 H new ATOM 1237 N VAL A 89 -2.753 -1.624 5.828 1.00 0.00 N ATOM 1238 CA VAL A 89 -3.080 -2.871 5.147 1.00 0.00 C ATOM 1239 C VAL A 89 -2.231 -4.023 5.672 1.00 0.00 C ATOM 1240 O VAL A 89 -1.024 -4.077 5.436 1.00 0.00 O ATOM 1241 CB VAL A 89 -2.876 -2.750 3.625 1.00 0.00 C ATOM 1242 CG1 VAL A 89 -3.042 -4.105 2.955 1.00 0.00 C ATOM 1243 CG2 VAL A 89 -3.843 -1.733 3.038 1.00 0.00 C ATOM 0 H VAL A 89 -1.916 -1.159 5.477 1.00 0.00 H new ATOM 0 HA VAL A 89 -4.131 -3.076 5.350 1.00 0.00 H new ATOM 0 HB VAL A 89 -1.860 -2.401 3.438 1.00 0.00 H new ATOM 0 HG11 VAL A 89 -2.894 -4.000 1.880 1.00 0.00 H new ATOM 0 HG12 VAL A 89 -2.306 -4.802 3.356 1.00 0.00 H new ATOM 0 HG13 VAL A 89 -4.045 -4.486 3.148 1.00 0.00 H new ATOM 0 HG21 VAL A 89 -3.685 -1.660 1.962 1.00 0.00 H new ATOM 0 HG22 VAL A 89 -4.867 -2.050 3.234 1.00 0.00 H new ATOM 0 HG23 VAL A 89 -3.670 -0.760 3.497 1.00 0.00 H new ATOM 1253 N SER A 90 -2.870 -4.945 6.386 1.00 0.00 N ATOM 1254 CA SER A 90 -2.173 -6.095 6.948 1.00 0.00 C ATOM 1255 C SER A 90 -2.134 -7.248 5.950 1.00 0.00 C ATOM 1256 O SER A 90 -3.121 -7.962 5.771 1.00 0.00 O ATOM 1257 CB SER A 90 -2.853 -6.549 8.241 1.00 0.00 C ATOM 1258 OG SER A 90 -4.181 -6.979 7.995 1.00 0.00 O ATOM 0 H SER A 90 -3.869 -4.917 6.589 1.00 0.00 H new ATOM 0 HA SER A 90 -1.149 -5.794 7.170 1.00 0.00 H new ATOM 0 HB2 SER A 90 -2.282 -7.361 8.690 1.00 0.00 H new ATOM 0 HB3 SER A 90 -2.860 -5.729 8.959 1.00 0.00 H new ATOM 0 HG SER A 90 -4.221 -7.440 7.131 1.00 0.00 H new ATOM 1264 N ILE A 91 -0.987 -7.422 5.302 1.00 0.00 N ATOM 1265 CA ILE A 91 -0.818 -8.488 4.322 1.00 0.00 C ATOM 1266 C ILE A 91 -0.495 -9.814 5.002 1.00 0.00 C ATOM 1267 O ILE A 91 0.501 -9.931 5.717 1.00 0.00 O ATOM 1268 CB ILE A 91 0.299 -8.155 3.315 1.00 0.00 C ATOM 1269 CG1 ILE A 91 -0.005 -6.837 2.600 1.00 0.00 C ATOM 1270 CG2 ILE A 91 0.459 -9.285 2.309 1.00 0.00 C ATOM 1271 CD1 ILE A 91 -1.165 -6.928 1.632 1.00 0.00 C ATOM 0 H ILE A 91 -0.161 -6.839 5.438 1.00 0.00 H new ATOM 0 HA ILE A 91 -1.764 -8.578 3.787 1.00 0.00 H new ATOM 0 HB ILE A 91 1.237 -8.043 3.859 1.00 0.00 H new ATOM 0 HG12 ILE A 91 -0.223 -6.071 3.344 1.00 0.00 H new ATOM 0 HG13 ILE A 91 0.884 -6.513 2.059 1.00 0.00 H new ATOM 0 HG21 ILE A 91 1.252 -9.035 1.604 1.00 0.00 H new ATOM 0 HG22 ILE A 91 0.716 -10.205 2.833 1.00 0.00 H new ATOM 0 HG23 ILE A 91 -0.477 -9.425 1.768 1.00 0.00 H new ATOM 0 HD11 ILE A 91 -1.324 -5.957 1.162 1.00 0.00 H new ATOM 0 HD12 ILE A 91 -0.942 -7.670 0.866 1.00 0.00 H new ATOM 0 HD13 ILE A 91 -2.066 -7.222 2.170 1.00 0.00 H new ATOM 1283 N SER A 92 -1.342 -10.812 4.774 1.00 0.00 N ATOM 1284 CA SER A 92 -1.149 -12.130 5.366 1.00 0.00 C ATOM 1285 C SER A 92 -1.195 -13.218 4.298 1.00 0.00 C ATOM 1286 O SER A 92 -1.662 -12.988 3.182 1.00 0.00 O ATOM 1287 CB SER A 92 -2.216 -12.397 6.429 1.00 0.00 C ATOM 1288 OG SER A 92 -2.061 -11.529 7.538 1.00 0.00 O ATOM 0 H SER A 92 -2.169 -10.733 4.183 1.00 0.00 H new ATOM 0 HA SER A 92 -0.166 -12.149 5.836 1.00 0.00 H new ATOM 0 HB2 SER A 92 -3.207 -12.264 5.995 1.00 0.00 H new ATOM 0 HB3 SER A 92 -2.150 -13.433 6.762 1.00 0.00 H new ATOM 0 HG SER A 92 -2.756 -11.719 8.202 1.00 0.00 H new ATOM 1294 N ILE A 93 -0.708 -14.404 4.648 1.00 0.00 N ATOM 1295 CA ILE A 93 -0.695 -15.528 3.720 1.00 0.00 C ATOM 1296 C ILE A 93 -1.945 -16.388 3.880 1.00 0.00 C ATOM 1297 O ILE A 93 -2.363 -16.689 4.998 1.00 0.00 O ATOM 1298 CB ILE A 93 0.551 -16.410 3.922 1.00 0.00 C ATOM 1299 CG1 ILE A 93 1.822 -15.565 3.826 1.00 0.00 C ATOM 1300 CG2 ILE A 93 0.576 -17.534 2.896 1.00 0.00 C ATOM 1301 CD1 ILE A 93 3.054 -16.263 4.359 1.00 0.00 C ATOM 0 H ILE A 93 -0.317 -14.611 5.567 1.00 0.00 H new ATOM 0 HA ILE A 93 -0.673 -15.107 2.715 1.00 0.00 H new ATOM 0 HB ILE A 93 0.507 -16.853 4.917 1.00 0.00 H new ATOM 0 HG12 ILE A 93 1.990 -15.294 2.784 1.00 0.00 H new ATOM 0 HG13 ILE A 93 1.674 -14.636 4.377 1.00 0.00 H new ATOM 0 HG21 ILE A 93 1.462 -18.149 3.051 1.00 0.00 H new ATOM 0 HG22 ILE A 93 -0.317 -18.149 3.009 1.00 0.00 H new ATOM 0 HG23 ILE A 93 0.600 -17.110 1.892 1.00 0.00 H new ATOM 0 HD11 ILE A 93 3.917 -15.605 4.259 1.00 0.00 H new ATOM 0 HD12 ILE A 93 2.906 -16.510 5.410 1.00 0.00 H new ATOM 0 HD13 ILE A 93 3.228 -17.178 3.792 1.00 0.00 H new ATOM 1313 N ILE A 94 -2.534 -16.780 2.756 1.00 0.00 N ATOM 1314 CA ILE A 94 -3.734 -17.608 2.772 1.00 0.00 C ATOM 1315 C ILE A 94 -3.385 -19.084 2.618 1.00 0.00 C ATOM 1316 O ILE A 94 -2.482 -19.443 1.863 1.00 0.00 O ATOM 1317 CB ILE A 94 -4.711 -17.204 1.652 1.00 0.00 C ATOM 1318 CG1 ILE A 94 -5.065 -15.719 1.766 1.00 0.00 C ATOM 1319 CG2 ILE A 94 -5.968 -18.059 1.712 1.00 0.00 C ATOM 1320 CD1 ILE A 94 -5.786 -15.175 0.552 1.00 0.00 C ATOM 0 H ILE A 94 -2.200 -16.538 1.823 1.00 0.00 H new ATOM 0 HA ILE A 94 -4.214 -17.449 3.737 1.00 0.00 H new ATOM 0 HB ILE A 94 -4.227 -17.371 0.690 1.00 0.00 H new ATOM 0 HG12 ILE A 94 -5.689 -15.569 2.647 1.00 0.00 H new ATOM 0 HG13 ILE A 94 -4.151 -15.147 1.922 1.00 0.00 H new ATOM 0 HG21 ILE A 94 -6.649 -17.762 0.914 1.00 0.00 H new ATOM 0 HG22 ILE A 94 -5.700 -19.108 1.588 1.00 0.00 H new ATOM 0 HG23 ILE A 94 -6.457 -17.920 2.676 1.00 0.00 H new ATOM 0 HD11 ILE A 94 -6.005 -14.118 0.702 1.00 0.00 H new ATOM 0 HD12 ILE A 94 -5.155 -15.293 -0.329 1.00 0.00 H new ATOM 0 HD13 ILE A 94 -6.718 -15.722 0.407 1.00 0.00 H new ATOM 1332 N GLU A 95 -4.109 -19.936 3.338 1.00 0.00 N ATOM 1333 CA GLU A 95 -3.876 -21.374 3.280 1.00 0.00 C ATOM 1334 C GLU A 95 -4.876 -22.050 2.347 1.00 0.00 C ATOM 1335 O GLU A 95 -6.079 -21.792 2.393 1.00 0.00 O ATOM 1336 CB GLU A 95 -3.973 -21.986 4.680 1.00 0.00 C ATOM 1337 CG GLU A 95 -5.329 -21.791 5.336 1.00 0.00 C ATOM 1338 CD GLU A 95 -5.247 -21.771 6.850 1.00 0.00 C ATOM 1339 OE1 GLU A 95 -4.984 -22.838 7.443 1.00 0.00 O ATOM 1340 OE2 GLU A 95 -5.447 -20.690 7.442 1.00 0.00 O ATOM 0 H GLU A 95 -4.861 -19.655 3.967 1.00 0.00 H new ATOM 0 HA GLU A 95 -2.872 -21.538 2.888 1.00 0.00 H new ATOM 0 HB2 GLU A 95 -3.759 -23.053 4.617 1.00 0.00 H new ATOM 0 HB3 GLU A 95 -3.205 -21.544 5.315 1.00 0.00 H new ATOM 0 HG2 GLU A 95 -5.766 -20.855 4.987 1.00 0.00 H new ATOM 0 HG3 GLU A 95 -5.999 -22.592 5.023 1.00 0.00 H new