USER MOD reduce.3.24.130724 H: found=0, std=0, add=390, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 385 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 51 ASN : amide:sc= 0.855 K(o=1.9,f=-14!) USER MOD Set 1.2: A 53 LYS NZ :NH3+ -131:sc= 1.06 (180deg=0) USER MOD Set 2.1: A 35 CYS SG : rot -125:sc= -9.5! USER MOD Set 2.2: A 37 HIS : no HE2:sc= 0.258 K(o=-9.2,f=-12) USER MOD Set 3.1: A 17 CYS SG : rot -174:sc= 0.147! USER MOD Set 3.2: A 20 CYS SG : rot -49:sc= -3.37! USER MOD Set 3.3: A 40 HIS : no HD1:sc= 0.445 K(o=-2.9,f=-7.1) USER MOD Set 3.4: A 43 CYS SG : rot 126:sc= -0.12 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 THR OG1 : rot 150:sc= 0 USER MOD Single : A 22 SER OG : rot 73:sc= 0.694 USER MOD Single : A 36 MET CE :methyl 165:sc= 0 (180deg=-0.161) USER MOD Single : A 41 GLN : amide:sc= 0.546 K(o=0.55,f=0) USER MOD Single : A 46 GLN : amide:sc= -0.847 K(o=-0.85,f=-4.8!) USER MOD Single : A 50 THR OG1 : rot 89:sc= 0.775 USER MOD Single : A 52 LYS NZ :NH3+ -144:sc= 1.16 (180deg=0.3) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.733 5.028 -3.042 1.00 0.93 N ATOM 201 CA GLU A 15 -8.642 4.102 -3.323 1.00 0.86 C ATOM 202 C GLU A 15 -7.303 4.837 -3.298 1.00 0.77 C ATOM 203 O GLU A 15 -6.777 5.228 -4.337 1.00 0.89 O ATOM 204 CB GLU A 15 -8.893 3.394 -4.663 1.00 0.95 C ATOM 205 CG GLU A 15 -9.306 4.347 -5.798 1.00 1.66 C ATOM 206 CD GLU A 15 -8.967 3.742 -7.163 1.00 2.20 C ATOM 207 OE1 GLU A 15 -8.240 4.414 -7.931 1.00 3.33 O ATOM 208 OE2 GLU A 15 -9.416 2.601 -7.403 1.00 2.45 O ATOM 0 HA GLU A 15 -8.601 3.336 -2.548 1.00 0.86 H new ATOM 0 HB2 GLU A 15 -7.988 2.862 -4.958 1.00 0.95 H new ATOM 0 HB3 GLU A 15 -9.673 2.645 -4.528 1.00 0.95 H new ATOM 0 HG2 GLU A 15 -10.376 4.548 -5.739 1.00 1.66 H new ATOM 0 HG3 GLU A 15 -8.795 5.303 -5.681 1.00 1.66 H new ATOM 215 N LYS A 16 -6.732 5.045 -2.107 1.00 0.76 N ATOM 216 CA LYS A 16 -5.494 5.805 -1.974 1.00 0.74 C ATOM 217 C LYS A 16 -4.410 4.989 -1.291 1.00 0.71 C ATOM 218 O LYS A 16 -4.628 4.360 -0.257 1.00 0.80 O ATOM 219 CB LYS A 16 -5.717 7.172 -1.300 1.00 0.91 C ATOM 220 CG LYS A 16 -6.734 7.139 -0.163 1.00 1.46 C ATOM 221 CD LYS A 16 -6.781 8.467 0.608 1.00 1.32 C ATOM 222 CE LYS A 16 -6.993 9.647 -0.351 1.00 1.50 C ATOM 223 NZ LYS A 16 -7.609 10.819 0.305 1.00 2.05 N ATOM 0 H LYS A 16 -7.110 4.697 -1.226 1.00 0.76 H new ATOM 0 HA LYS A 16 -5.140 6.021 -2.982 1.00 0.74 H new ATOM 0 HB2 LYS A 16 -4.765 7.536 -0.913 1.00 0.91 H new ATOM 0 HB3 LYS A 16 -6.050 7.888 -2.052 1.00 0.91 H new ATOM 0 HG2 LYS A 16 -7.722 6.920 -0.567 1.00 1.46 H new ATOM 0 HG3 LYS A 16 -6.484 6.330 0.524 1.00 1.46 H new ATOM 0 HD2 LYS A 16 -7.587 8.439 1.341 1.00 1.32 H new ATOM 0 HD3 LYS A 16 -5.852 8.605 1.161 1.00 1.32 H new ATOM 0 HE2 LYS A 16 -6.033 9.939 -0.777 1.00 1.50 H new ATOM 0 HE3 LYS A 16 -7.625 9.326 -1.179 1.00 1.50 H new ATOM 0 HZ1 LYS A 16 -7.728 11.583 -0.390 1.00 2.05 H new ATOM 0 HZ2 LYS A 16 -8.538 10.553 0.689 1.00 2.05 H new ATOM 0 HZ3 LYS A 16 -6.995 11.146 1.078 1.00 2.05 H new ATOM 237 N CYS A 17 -3.225 5.048 -1.894 1.00 0.70 N ATOM 238 CA CYS A 17 -1.961 4.565 -1.380 1.00 0.68 C ATOM 239 C CYS A 17 -1.747 5.250 -0.032 1.00 0.69 C ATOM 240 O CYS A 17 -1.542 6.460 0.020 1.00 0.79 O ATOM 241 CB CYS A 17 -0.914 5.053 -2.390 1.00 0.65 C ATOM 242 SG CYS A 17 0.789 4.518 -2.056 1.00 0.66 S ATOM 0 H CYS A 17 -3.124 5.465 -2.819 1.00 0.70 H new ATOM 0 HA CYS A 17 -1.911 3.484 -1.252 1.00 0.68 H new ATOM 0 HB2 CYS A 17 -1.200 4.704 -3.382 1.00 0.65 H new ATOM 0 HB3 CYS A 17 -0.937 6.142 -2.416 1.00 0.65 H new ATOM 0 HG CYS A 17 1.597 5.091 -2.898 1.00 0.66 H new ATOM 247 N THR A 18 -1.783 4.495 1.065 1.00 0.67 N ATOM 248 CA THR A 18 -1.594 5.088 2.382 1.00 0.73 C ATOM 249 C THR A 18 -0.158 5.603 2.556 1.00 0.68 C ATOM 250 O THR A 18 0.100 6.425 3.425 1.00 0.74 O ATOM 251 CB THR A 18 -2.024 4.087 3.465 1.00 0.78 C ATOM 252 OG1 THR A 18 -2.583 4.739 4.582 1.00 1.03 O ATOM 253 CG2 THR A 18 -0.863 3.224 3.951 1.00 0.68 C ATOM 0 H THR A 18 -1.939 3.487 1.067 1.00 0.67 H new ATOM 0 HA THR A 18 -2.232 5.966 2.486 1.00 0.73 H new ATOM 0 HB THR A 18 -2.772 3.450 2.993 1.00 0.78 H new ATOM 0 HG1 THR A 18 -3.248 4.155 5.003 1.00 1.03 H new ATOM 0 HG21 THR A 18 -1.218 2.533 4.716 1.00 0.68 H new ATOM 0 HG22 THR A 18 -0.454 2.659 3.113 1.00 0.68 H new ATOM 0 HG23 THR A 18 -0.086 3.863 4.372 1.00 0.68 H new ATOM 261 N ILE A 19 0.791 5.117 1.751 1.00 0.60 N ATOM 262 CA ILE A 19 2.192 5.457 1.890 1.00 0.59 C ATOM 263 C ILE A 19 2.452 6.833 1.276 1.00 0.62 C ATOM 264 O ILE A 19 2.990 7.705 1.951 1.00 0.69 O ATOM 265 CB ILE A 19 3.017 4.332 1.259 1.00 0.51 C ATOM 266 CG1 ILE A 19 2.942 3.098 2.173 1.00 0.52 C ATOM 267 CG2 ILE A 19 4.474 4.752 1.071 1.00 0.52 C ATOM 268 CD1 ILE A 19 3.210 1.820 1.387 1.00 0.45 C ATOM 0 H ILE A 19 0.598 4.474 0.983 1.00 0.60 H new ATOM 0 HA ILE A 19 2.489 5.537 2.936 1.00 0.59 H new ATOM 0 HB ILE A 19 2.609 4.101 0.275 1.00 0.51 H new ATOM 0 HG12 ILE A 19 3.670 3.193 2.979 1.00 0.52 H new ATOM 0 HG13 ILE A 19 1.957 3.044 2.637 1.00 0.52 H new ATOM 0 HG21 ILE A 19 5.034 3.932 0.621 1.00 0.52 H new ATOM 0 HG22 ILE A 19 4.520 5.624 0.418 1.00 0.52 H new ATOM 0 HG23 ILE A 19 4.909 5.000 2.039 1.00 0.52 H new ATOM 0 HD11 ILE A 19 3.151 0.962 2.057 1.00 0.45 H new ATOM 0 HD12 ILE A 19 2.466 1.716 0.597 1.00 0.45 H new ATOM 0 HD13 ILE A 19 4.205 1.867 0.944 1.00 0.45 H new ATOM 280 N CYS A 20 2.080 7.044 0.006 1.00 0.59 N ATOM 281 CA CYS A 20 2.238 8.354 -0.622 1.00 0.62 C ATOM 282 C CYS A 20 0.985 9.216 -0.401 1.00 0.75 C ATOM 283 O CYS A 20 0.898 10.316 -0.943 1.00 0.89 O ATOM 284 CB CYS A 20 2.566 8.186 -2.115 1.00 0.66 C ATOM 285 SG CYS A 20 1.313 7.237 -3.017 1.00 1.54 S ATOM 0 H CYS A 20 1.672 6.330 -0.598 1.00 0.59 H new ATOM 0 HA CYS A 20 3.073 8.877 -0.155 1.00 0.62 H new ATOM 0 HB2 CYS A 20 2.666 9.171 -2.572 1.00 0.66 H new ATOM 0 HB3 CYS A 20 3.531 7.689 -2.215 1.00 0.66 H new ATOM 0 HG CYS A 20 1.053 6.139 -2.372 1.00 1.54 H new ATOM 290 N LEU A 21 0.029 8.739 0.408 1.00 0.72 N ATOM 291 CA LEU A 21 -1.179 9.440 0.829 1.00 0.74 C ATOM 292 C LEU A 21 -1.879 10.121 -0.346 1.00 0.81 C ATOM 293 O LEU A 21 -2.315 11.264 -0.244 1.00 0.89 O ATOM 294 CB LEU A 21 -0.843 10.401 1.980 1.00 0.76 C ATOM 295 CG LEU A 21 -0.375 9.650 3.236 1.00 0.75 C ATOM 296 CD1 LEU A 21 0.239 10.637 4.225 1.00 0.84 C ATOM 297 CD2 LEU A 21 -1.542 8.933 3.923 1.00 0.75 C ATOM 0 H LEU A 21 0.087 7.801 0.805 1.00 0.72 H new ATOM 0 HA LEU A 21 -1.901 8.716 1.207 1.00 0.74 H new ATOM 0 HB2 LEU A 21 -0.064 11.093 1.659 1.00 0.76 H new ATOM 0 HB3 LEU A 21 -1.721 11.000 2.221 1.00 0.76 H new ATOM 0 HG LEU A 21 0.362 8.909 2.926 1.00 0.75 H new ATOM 0 HD11 LEU A 21 0.570 10.102 5.115 1.00 0.84 H new ATOM 0 HD12 LEU A 21 1.092 11.133 3.762 1.00 0.84 H new ATOM 0 HD13 LEU A 21 -0.506 11.382 4.506 1.00 0.84 H new ATOM 0 HD21 LEU A 21 -1.178 8.411 4.808 1.00 0.75 H new ATOM 0 HD22 LEU A 21 -2.296 9.664 4.217 1.00 0.75 H new ATOM 0 HD23 LEU A 21 -1.984 8.213 3.233 1.00 0.75 H new ATOM 309 N SER A 22 -2.014 9.399 -1.459 1.00 0.86 N ATOM 310 CA SER A 22 -2.601 9.913 -2.688 1.00 0.94 C ATOM 311 C SER A 22 -3.477 8.833 -3.314 1.00 0.87 C ATOM 312 O SER A 22 -3.215 7.643 -3.130 1.00 0.79 O ATOM 313 CB SER A 22 -1.487 10.324 -3.653 1.00 0.99 C ATOM 314 OG SER A 22 -0.733 11.388 -3.112 1.00 1.54 O ATOM 0 H SER A 22 -1.713 8.427 -1.529 1.00 0.86 H new ATOM 0 HA SER A 22 -3.215 10.787 -2.471 1.00 0.94 H new ATOM 0 HB2 SER A 22 -0.836 9.472 -3.850 1.00 0.99 H new ATOM 0 HB3 SER A 22 -1.917 10.624 -4.608 1.00 0.99 H new ATOM 0 HG SER A 22 -0.176 11.054 -2.378 1.00 1.54 H new ATOM 320 N ILE A 23 -4.530 9.237 -4.029 1.00 0.93 N ATOM 321 CA ILE A 23 -5.392 8.345 -4.777 1.00 0.90 C ATOM 322 C ILE A 23 -4.582 7.692 -5.895 1.00 0.77 C ATOM 323 O ILE A 23 -3.522 8.180 -6.291 1.00 0.73 O ATOM 324 CB ILE A 23 -6.599 9.156 -5.292 1.00 1.07 C ATOM 325 CG1 ILE A 23 -7.576 9.432 -4.138 1.00 1.37 C ATOM 326 CG2 ILE A 23 -7.355 8.512 -6.458 1.00 1.05 C ATOM 327 CD1 ILE A 23 -8.408 8.217 -3.729 1.00 2.38 C ATOM 0 H ILE A 23 -4.805 10.217 -4.100 1.00 0.93 H new ATOM 0 HA ILE A 23 -5.780 7.538 -4.156 1.00 0.90 H new ATOM 0 HB ILE A 23 -6.180 10.083 -5.683 1.00 1.07 H new ATOM 0 HG12 ILE A 23 -7.012 9.782 -3.273 1.00 1.37 H new ATOM 0 HG13 ILE A 23 -8.248 10.239 -4.429 1.00 1.37 H new ATOM 0 HG21 ILE A 23 -8.186 9.154 -6.752 1.00 1.05 H new ATOM 0 HG22 ILE A 23 -6.679 8.384 -7.303 1.00 1.05 H new ATOM 0 HG23 ILE A 23 -7.739 7.539 -6.150 1.00 1.05 H new ATOM 0 HD11 ILE A 23 -9.073 8.490 -2.910 1.00 2.38 H new ATOM 0 HD12 ILE A 23 -9.000 7.879 -4.579 1.00 2.38 H new ATOM 0 HD13 ILE A 23 -7.745 7.414 -3.406 1.00 2.38 H new ATOM 339 N LEU A 24 -5.086 6.555 -6.360 1.00 0.76 N ATOM 340 CA LEU A 24 -4.505 5.722 -7.389 1.00 0.67 C ATOM 341 C LEU A 24 -5.231 6.010 -8.705 1.00 0.73 C ATOM 342 O LEU A 24 -5.713 7.117 -8.924 1.00 0.79 O ATOM 343 CB LEU A 24 -4.692 4.276 -6.914 1.00 0.70 C ATOM 344 CG LEU A 24 -4.005 4.040 -5.563 1.00 0.68 C ATOM 345 CD1 LEU A 24 -4.524 2.744 -4.973 1.00 0.75 C ATOM 346 CD2 LEU A 24 -2.496 3.958 -5.754 1.00 0.62 C ATOM 0 H LEU A 24 -5.962 6.174 -6.004 1.00 0.76 H new ATOM 0 HA LEU A 24 -3.445 5.912 -7.560 1.00 0.67 H new ATOM 0 HB2 LEU A 24 -5.756 4.054 -6.827 1.00 0.70 H new ATOM 0 HB3 LEU A 24 -4.283 3.591 -7.657 1.00 0.70 H new ATOM 0 HG LEU A 24 -4.224 4.867 -4.888 1.00 0.68 H new ATOM 0 HD11 LEU A 24 -4.043 2.564 -4.011 1.00 0.75 H new ATOM 0 HD12 LEU A 24 -5.603 2.815 -4.832 1.00 0.75 H new ATOM 0 HD13 LEU A 24 -4.300 1.920 -5.651 1.00 0.75 H new ATOM 0 HD21 LEU A 24 -2.016 3.790 -4.790 1.00 0.62 H new ATOM 0 HD22 LEU A 24 -2.259 3.133 -6.426 1.00 0.62 H new ATOM 0 HD23 LEU A 24 -2.132 4.892 -6.183 1.00 0.62 H new ATOM 358 N GLU A 25 -5.304 5.029 -9.597 1.00 0.76 N ATOM 359 CA GLU A 25 -6.188 5.055 -10.742 1.00 0.85 C ATOM 360 C GLU A 25 -6.438 3.619 -11.196 1.00 0.94 C ATOM 361 O GLU A 25 -5.691 2.701 -10.840 1.00 1.07 O ATOM 362 CB GLU A 25 -5.566 5.876 -11.878 1.00 0.84 C ATOM 363 CG GLU A 25 -4.270 5.249 -12.407 1.00 0.84 C ATOM 364 CD GLU A 25 -3.650 6.059 -13.546 1.00 1.00 C ATOM 365 OE1 GLU A 25 -3.431 5.454 -14.621 1.00 1.89 O ATOM 366 OE2 GLU A 25 -3.397 7.266 -13.334 1.00 1.54 O ATOM 0 H GLU A 25 -4.739 4.182 -9.538 1.00 0.76 H new ATOM 0 HA GLU A 25 -7.133 5.524 -10.469 1.00 0.85 H new ATOM 0 HB2 GLU A 25 -6.283 5.965 -12.694 1.00 0.84 H new ATOM 0 HB3 GLU A 25 -5.360 6.886 -11.523 1.00 0.84 H new ATOM 0 HG2 GLU A 25 -3.551 5.166 -11.592 1.00 0.84 H new ATOM 0 HG3 GLU A 25 -4.476 4.237 -12.755 1.00 0.84 H new ATOM 373 N GLU A 26 -7.445 3.425 -12.045 1.00 0.98 N ATOM 374 CA GLU A 26 -7.703 2.136 -12.662 1.00 1.14 C ATOM 375 C GLU A 26 -6.717 1.959 -13.818 1.00 1.28 C ATOM 376 O GLU A 26 -6.998 2.350 -14.948 1.00 1.37 O ATOM 377 CB GLU A 26 -9.166 2.065 -13.127 1.00 1.16 C ATOM 378 CG GLU A 26 -9.504 0.676 -13.687 1.00 1.32 C ATOM 379 CD GLU A 26 -10.975 0.568 -14.095 1.00 1.68 C ATOM 380 OE1 GLU A 26 -11.352 1.230 -15.088 1.00 2.84 O ATOM 381 OE2 GLU A 26 -11.707 -0.189 -13.419 1.00 2.12 O ATOM 0 H GLU A 26 -8.100 4.157 -12.321 1.00 0.98 H new ATOM 0 HA GLU A 26 -7.557 1.322 -11.952 1.00 1.14 H new ATOM 0 HB2 GLU A 26 -9.827 2.294 -12.291 1.00 1.16 H new ATOM 0 HB3 GLU A 26 -9.345 2.821 -13.891 1.00 1.16 H new ATOM 0 HG2 GLU A 26 -8.872 0.469 -14.550 1.00 1.32 H new ATOM 0 HG3 GLU A 26 -9.278 -0.082 -12.937 1.00 1.32 H new ATOM 388 N GLY A 27 -5.544 1.389 -13.537 1.00 1.76 N ATOM 389 CA GLY A 27 -4.535 1.170 -14.566 1.00 2.23 C ATOM 390 C GLY A 27 -3.134 1.063 -13.980 1.00 1.70 C ATOM 391 O GLY A 27 -2.299 0.337 -14.513 1.00 1.59 O ATOM 0 H GLY A 27 -5.273 1.072 -12.606 1.00 1.76 H new ATOM 0 HA2 GLY A 27 -4.769 0.257 -15.114 1.00 2.23 H new ATOM 0 HA3 GLY A 27 -4.566 1.990 -15.284 1.00 2.23 H new ATOM 395 N GLU A 28 -2.872 1.800 -12.900 1.00 1.60 N ATOM 396 CA GLU A 28 -1.582 1.822 -12.230 1.00 1.20 C ATOM 397 C GLU A 28 -1.217 0.450 -11.671 1.00 0.83 C ATOM 398 O GLU A 28 -2.076 -0.388 -11.387 1.00 0.86 O ATOM 399 CB GLU A 28 -1.619 2.862 -11.098 1.00 1.16 C ATOM 400 CG GLU A 28 -0.827 4.120 -11.462 1.00 1.41 C ATOM 401 CD GLU A 28 0.647 3.932 -11.114 1.00 2.40 C ATOM 402 OE1 GLU A 28 1.139 4.734 -10.286 1.00 3.11 O ATOM 403 OE2 GLU A 28 1.233 2.949 -11.618 1.00 3.62 O ATOM 0 H GLU A 28 -3.566 2.407 -12.463 1.00 1.60 H new ATOM 0 HA GLU A 28 -0.818 2.092 -12.959 1.00 1.20 H new ATOM 0 HB2 GLU A 28 -2.653 3.132 -10.885 1.00 1.16 H new ATOM 0 HB3 GLU A 28 -1.209 2.424 -10.188 1.00 1.16 H new ATOM 0 HG2 GLU A 28 -0.933 4.331 -12.526 1.00 1.41 H new ATOM 0 HG3 GLU A 28 -1.228 4.980 -10.925 1.00 1.41 H new ATOM 410 N ASP A 29 0.079 0.249 -11.459 1.00 0.79 N ATOM 411 CA ASP A 29 0.587 -0.946 -10.812 1.00 0.77 C ATOM 412 C ASP A 29 0.351 -0.808 -9.315 1.00 0.67 C ATOM 413 O ASP A 29 0.795 0.137 -8.656 1.00 0.67 O ATOM 414 CB ASP A 29 2.072 -1.173 -11.109 1.00 1.23 C ATOM 415 CG ASP A 29 2.272 -2.072 -12.325 1.00 2.48 C ATOM 416 OD1 ASP A 29 1.755 -3.213 -12.258 1.00 4.02 O ATOM 417 OD2 ASP A 29 2.960 -1.633 -13.272 1.00 2.60 O ATOM 0 H ASP A 29 0.804 0.913 -11.732 1.00 0.79 H new ATOM 0 HA ASP A 29 0.059 -1.816 -11.203 1.00 0.77 H new ATOM 0 HB2 ASP A 29 2.560 -0.214 -11.281 1.00 1.23 H new ATOM 0 HB3 ASP A 29 2.552 -1.623 -10.240 1.00 1.23 H new ATOM 422 N VAL A 30 -0.345 -1.790 -8.758 1.00 0.64 N ATOM 423 CA VAL A 30 -0.779 -1.798 -7.378 1.00 0.63 C ATOM 424 C VAL A 30 -0.460 -3.166 -6.795 1.00 0.54 C ATOM 425 O VAL A 30 0.140 -4.012 -7.461 1.00 0.66 O ATOM 426 CB VAL A 30 -2.266 -1.414 -7.280 1.00 0.83 C ATOM 427 CG1 VAL A 30 -2.496 0.017 -7.777 1.00 0.93 C ATOM 428 CG2 VAL A 30 -3.178 -2.373 -8.053 1.00 0.97 C ATOM 0 H VAL A 30 -0.628 -2.624 -9.273 1.00 0.64 H new ATOM 0 HA VAL A 30 -0.249 -1.049 -6.789 1.00 0.63 H new ATOM 0 HB VAL A 30 -2.528 -1.483 -6.224 1.00 0.83 H new ATOM 0 HG11 VAL A 30 -3.555 0.264 -7.697 1.00 0.93 H new ATOM 0 HG12 VAL A 30 -1.915 0.711 -7.170 1.00 0.93 H new ATOM 0 HG13 VAL A 30 -2.182 0.095 -8.818 1.00 0.93 H new ATOM 0 HG21 VAL A 30 -4.215 -2.053 -7.948 1.00 0.97 H new ATOM 0 HG22 VAL A 30 -2.901 -2.368 -9.107 1.00 0.97 H new ATOM 0 HG23 VAL A 30 -3.067 -3.381 -7.654 1.00 0.97 H new ATOM 438 N ARG A 31 -0.794 -3.381 -5.526 1.00 0.65 N ATOM 439 CA ARG A 31 -0.313 -4.535 -4.800 1.00 0.44 C ATOM 440 C ARG A 31 -1.285 -4.866 -3.683 1.00 0.52 C ATOM 441 O ARG A 31 -2.250 -4.138 -3.430 1.00 0.92 O ATOM 442 CB ARG A 31 1.084 -4.207 -4.244 1.00 0.62 C ATOM 443 CG ARG A 31 2.192 -5.112 -4.800 1.00 0.81 C ATOM 444 CD ARG A 31 2.424 -6.379 -3.971 1.00 1.33 C ATOM 445 NE ARG A 31 1.837 -7.585 -4.572 1.00 2.16 N ATOM 446 CZ ARG A 31 1.943 -8.802 -4.018 1.00 2.90 C ATOM 447 NH1 ARG A 31 1.749 -9.893 -4.761 1.00 4.11 N ATOM 448 NH2 ARG A 31 2.249 -8.928 -2.726 1.00 3.17 N ATOM 0 H ARG A 31 -1.399 -2.764 -4.984 1.00 0.65 H new ATOM 0 HA ARG A 31 -0.241 -5.405 -5.453 1.00 0.44 H new ATOM 0 HB2 ARG A 31 1.324 -3.169 -4.475 1.00 0.62 H new ATOM 0 HB3 ARG A 31 1.064 -4.296 -3.158 1.00 0.62 H new ATOM 0 HG2 ARG A 31 1.938 -5.397 -5.821 1.00 0.81 H new ATOM 0 HG3 ARG A 31 3.122 -4.545 -4.849 1.00 0.81 H new ATOM 0 HD2 ARG A 31 3.496 -6.530 -3.844 1.00 1.33 H new ATOM 0 HD3 ARG A 31 2.002 -6.236 -2.976 1.00 1.33 H new ATOM 0 HE ARG A 31 1.326 -7.492 -5.450 1.00 2.16 H new ATOM 0 HH11 ARG A 31 1.520 -9.802 -5.751 1.00 4.11 H new ATOM 0 HH12 ARG A 31 1.830 -10.818 -4.339 1.00 4.11 H new ATOM 0 HH21 ARG A 31 2.403 -8.097 -2.155 1.00 3.17 H new ATOM 0 HH22 ARG A 31 2.329 -9.855 -2.309 1.00 3.17 H new ATOM 462 N ARG A 32 -1.014 -5.964 -2.982 1.00 0.65 N ATOM 463 CA ARG A 32 -1.834 -6.381 -1.869 1.00 0.78 C ATOM 464 C ARG A 32 -0.942 -6.884 -0.753 1.00 0.79 C ATOM 465 O ARG A 32 0.141 -7.414 -1.009 1.00 1.14 O ATOM 466 CB ARG A 32 -2.826 -7.454 -2.350 1.00 1.07 C ATOM 467 CG ARG A 32 -3.721 -8.020 -1.239 1.00 1.66 C ATOM 468 CD ARG A 32 -4.559 -6.956 -0.519 1.00 0.66 C ATOM 469 NE ARG A 32 -5.807 -6.646 -1.239 1.00 1.24 N ATOM 470 CZ ARG A 32 -5.968 -5.745 -2.222 1.00 2.85 C ATOM 471 NH1 ARG A 32 -7.145 -5.650 -2.845 1.00 3.45 N ATOM 472 NH2 ARG A 32 -4.971 -4.945 -2.600 1.00 4.36 N ATOM 0 H ARG A 32 -0.224 -6.580 -3.175 1.00 0.65 H new ATOM 0 HA ARG A 32 -2.412 -5.544 -1.477 1.00 0.78 H new ATOM 0 HB2 ARG A 32 -3.458 -7.027 -3.129 1.00 1.07 H new ATOM 0 HB3 ARG A 32 -2.268 -8.272 -2.805 1.00 1.07 H new ATOM 0 HG2 ARG A 32 -4.389 -8.767 -1.668 1.00 1.66 H new ATOM 0 HG3 ARG A 32 -3.097 -8.534 -0.508 1.00 1.66 H new ATOM 0 HD2 ARG A 32 -4.799 -7.304 0.486 1.00 0.66 H new ATOM 0 HD3 ARG A 32 -3.970 -6.046 -0.409 1.00 0.66 H new ATOM 0 HE ARG A 32 -6.636 -7.171 -0.961 1.00 1.24 H new ATOM 0 HH11 ARG A 32 -7.916 -6.260 -2.574 1.00 3.45 H new ATOM 0 HH12 ARG A 32 -7.273 -4.968 -3.592 1.00 3.45 H new ATOM 0 HH21 ARG A 32 -4.063 -5.010 -2.140 1.00 4.36 H new ATOM 0 HH22 ARG A 32 -5.116 -4.268 -3.349 1.00 4.36 H new ATOM 486 N LEU A 33 -1.433 -6.696 0.471 1.00 0.60 N ATOM 487 CA LEU A 33 -0.850 -7.166 1.699 1.00 0.56 C ATOM 488 C LEU A 33 -1.939 -7.789 2.556 1.00 0.56 C ATOM 489 O LEU A 33 -3.106 -7.421 2.414 1.00 0.59 O ATOM 490 CB LEU A 33 -0.092 -6.031 2.410 1.00 0.50 C ATOM 491 CG LEU A 33 -0.675 -4.617 2.223 1.00 0.51 C ATOM 492 CD1 LEU A 33 -0.241 -3.775 3.424 1.00 0.60 C ATOM 493 CD2 LEU A 33 -0.157 -3.918 0.963 1.00 0.71 C ATOM 0 H LEU A 33 -2.299 -6.180 0.627 1.00 0.60 H new ATOM 0 HA LEU A 33 -0.107 -7.938 1.496 1.00 0.56 H new ATOM 0 HB2 LEU A 33 -0.061 -6.253 3.477 1.00 0.50 H new ATOM 0 HB3 LEU A 33 0.938 -6.029 2.054 1.00 0.50 H new ATOM 0 HG LEU A 33 -1.757 -4.714 2.133 1.00 0.51 H new ATOM 0 HD11 LEU A 33 -0.638 -2.765 3.323 1.00 0.60 H new ATOM 0 HD12 LEU A 33 -0.623 -4.225 4.341 1.00 0.60 H new ATOM 0 HD13 LEU A 33 0.847 -3.734 3.466 1.00 0.60 H new ATOM 0 HD21 LEU A 33 -0.604 -2.927 0.887 1.00 0.71 H new ATOM 0 HD22 LEU A 33 0.927 -3.824 1.019 1.00 0.71 H new ATOM 0 HD23 LEU A 33 -0.425 -4.505 0.085 1.00 0.71 H new ATOM 505 N PRO A 34 -1.561 -8.752 3.412 1.00 0.56 N ATOM 506 CA PRO A 34 -2.493 -9.609 4.125 1.00 0.63 C ATOM 507 C PRO A 34 -3.339 -8.809 5.103 1.00 0.71 C ATOM 508 O PRO A 34 -4.507 -9.133 5.299 1.00 0.76 O ATOM 509 CB PRO A 34 -1.649 -10.678 4.820 1.00 0.69 C ATOM 510 CG PRO A 34 -0.273 -10.031 4.951 1.00 0.63 C ATOM 511 CD PRO A 34 -0.186 -9.095 3.748 1.00 0.55 C ATOM 0 HA PRO A 34 -3.206 -10.076 3.445 1.00 0.63 H new ATOM 0 HB2 PRO A 34 -2.061 -10.942 5.794 1.00 0.69 H new ATOM 0 HB3 PRO A 34 -1.605 -11.596 4.234 1.00 0.69 H new ATOM 0 HG2 PRO A 34 -0.177 -9.484 5.889 1.00 0.63 H new ATOM 0 HG3 PRO A 34 0.522 -10.777 4.934 1.00 0.63 H new ATOM 0 HD2 PRO A 34 0.392 -8.203 3.988 1.00 0.55 H new ATOM 0 HD3 PRO A 34 0.312 -9.581 2.909 1.00 0.55 H new ATOM 519 N CYS A 35 -2.810 -7.704 5.643 1.00 0.77 N ATOM 520 CA CYS A 35 -3.641 -6.714 6.307 1.00 0.75 C ATOM 521 C CYS A 35 -4.171 -5.770 5.224 1.00 0.99 C ATOM 522 O CYS A 35 -3.818 -4.574 5.205 1.00 1.76 O ATOM 523 CB CYS A 35 -2.828 -6.010 7.398 1.00 1.10 C ATOM 524 SG CYS A 35 -3.718 -4.551 8.007 1.00 1.73 S ATOM 0 H CYS A 35 -1.815 -7.481 5.629 1.00 0.77 H new ATOM 0 HA CYS A 35 -4.495 -7.160 6.817 1.00 0.75 H new ATOM 0 HB2 CYS A 35 -2.639 -6.699 8.221 1.00 1.10 H new ATOM 0 HB3 CYS A 35 -1.857 -5.713 7.002 1.00 1.10 H new ATOM 0 HG CYS A 35 -2.959 -3.502 7.895 1.00 1.73 H new ATOM 529 N MET A 36 -4.995 -6.374 4.354 1.00 0.75 N ATOM 530 CA MET A 36 -6.054 -5.892 3.486 1.00 0.80 C ATOM 531 C MET A 36 -5.880 -4.432 3.181 1.00 0.80 C ATOM 532 O MET A 36 -6.697 -3.587 3.535 1.00 1.37 O ATOM 533 CB MET A 36 -7.448 -6.207 4.047 1.00 0.92 C ATOM 534 CG MET A 36 -7.715 -7.717 4.032 1.00 1.95 C ATOM 535 SD MET A 36 -9.464 -8.185 3.882 1.00 2.62 S ATOM 536 CE MET A 36 -9.791 -7.703 2.161 1.00 4.29 C ATOM 0 H MET A 36 -4.906 -7.383 4.235 1.00 0.75 H new ATOM 0 HA MET A 36 -5.976 -6.432 2.542 1.00 0.80 H new ATOM 0 HB2 MET A 36 -7.528 -5.830 5.066 1.00 0.92 H new ATOM 0 HB3 MET A 36 -8.207 -5.694 3.456 1.00 0.92 H new ATOM 0 HG2 MET A 36 -7.163 -8.160 3.203 1.00 1.95 H new ATOM 0 HG3 MET A 36 -7.316 -8.151 4.949 1.00 1.95 H new ATOM 0 HE1 MET A 36 -10.723 -8.158 1.827 1.00 4.29 H new ATOM 0 HE2 MET A 36 -9.873 -6.618 2.096 1.00 4.29 H new ATOM 0 HE3 MET A 36 -8.973 -8.043 1.526 1.00 4.29 H new ATOM 546 N HIS A 37 -4.800 -4.160 2.468 1.00 0.65 N ATOM 547 CA HIS A 37 -4.536 -2.822 2.021 1.00 0.61 C ATOM 548 C HIS A 37 -4.094 -2.865 0.566 1.00 0.62 C ATOM 549 O HIS A 37 -3.487 -3.837 0.106 1.00 0.97 O ATOM 550 CB HIS A 37 -3.525 -2.165 2.961 1.00 0.65 C ATOM 551 CG HIS A 37 -4.167 -1.404 4.100 1.00 0.74 C ATOM 552 ND1 HIS A 37 -4.106 -1.739 5.457 1.00 0.87 N ATOM 553 CD2 HIS A 37 -4.841 -0.223 3.967 1.00 0.93 C ATOM 554 CE1 HIS A 37 -4.728 -0.749 6.109 1.00 1.02 C ATOM 555 NE2 HIS A 37 -5.190 0.173 5.240 1.00 1.08 N ATOM 0 H HIS A 37 -4.101 -4.850 2.193 1.00 0.65 H new ATOM 0 HA HIS A 37 -5.432 -2.203 2.056 1.00 0.61 H new ATOM 0 HB2 HIS A 37 -2.870 -2.933 3.371 1.00 0.65 H new ATOM 0 HB3 HIS A 37 -2.897 -1.483 2.387 1.00 0.65 H new ATOM 0 HD1 HIS A 37 -3.675 -2.568 5.866 1.00 0.87 H new ATOM 0 HD2 HIS A 37 -5.058 0.298 3.046 1.00 0.93 H new ATOM 0 HE1 HIS A 37 -4.844 -0.696 7.181 1.00 1.02 H new ATOM 563 N LEU A 38 -4.455 -1.813 -0.166 1.00 0.58 N ATOM 564 CA LEU A 38 -4.231 -1.683 -1.590 1.00 0.64 C ATOM 565 C LEU A 38 -3.231 -0.545 -1.730 1.00 0.58 C ATOM 566 O LEU A 38 -3.586 0.614 -1.534 1.00 0.67 O ATOM 567 CB LEU A 38 -5.583 -1.379 -2.265 1.00 0.84 C ATOM 568 CG LEU A 38 -5.599 -1.496 -3.794 1.00 1.07 C ATOM 569 CD1 LEU A 38 -6.987 -1.105 -4.307 1.00 1.67 C ATOM 570 CD2 LEU A 38 -4.562 -0.596 -4.446 1.00 2.15 C ATOM 0 H LEU A 38 -4.927 -1.004 0.237 1.00 0.58 H new ATOM 0 HA LEU A 38 -3.838 -2.581 -2.067 1.00 0.64 H new ATOM 0 HB2 LEU A 38 -6.333 -2.057 -1.858 1.00 0.84 H new ATOM 0 HB3 LEU A 38 -5.886 -0.368 -1.992 1.00 0.84 H new ATOM 0 HG LEU A 38 -5.360 -2.527 -4.054 1.00 1.07 H new ATOM 0 HD11 LEU A 38 -7.009 -1.185 -5.394 1.00 1.67 H new ATOM 0 HD12 LEU A 38 -7.735 -1.773 -3.879 1.00 1.67 H new ATOM 0 HD13 LEU A 38 -7.207 -0.078 -4.014 1.00 1.67 H new ATOM 0 HD21 LEU A 38 -4.609 -0.712 -5.529 1.00 2.15 H new ATOM 0 HD22 LEU A 38 -4.764 0.442 -4.183 1.00 2.15 H new ATOM 0 HD23 LEU A 38 -3.568 -0.872 -4.095 1.00 2.15 H new ATOM 582 N PHE A 39 -1.972 -0.878 -2.007 1.00 0.52 N ATOM 583 CA PHE A 39 -0.900 0.102 -2.139 1.00 0.54 C ATOM 584 C PHE A 39 -0.385 0.072 -3.576 1.00 0.61 C ATOM 585 O PHE A 39 -0.653 -0.876 -4.312 1.00 0.79 O ATOM 586 CB PHE A 39 0.230 -0.234 -1.151 1.00 0.60 C ATOM 587 CG PHE A 39 -0.048 -0.080 0.338 1.00 0.63 C ATOM 588 CD1 PHE A 39 -1.223 0.510 0.848 1.00 1.75 C ATOM 589 CD2 PHE A 39 0.917 -0.552 1.244 1.00 1.72 C ATOM 590 CE1 PHE A 39 -1.441 0.571 2.236 1.00 1.78 C ATOM 591 CE2 PHE A 39 0.709 -0.484 2.629 1.00 1.83 C ATOM 592 CZ PHE A 39 -0.484 0.058 3.128 1.00 0.93 C ATOM 0 H PHE A 39 -1.667 -1.841 -2.147 1.00 0.52 H new ATOM 0 HA PHE A 39 -1.270 1.101 -1.910 1.00 0.54 H new ATOM 0 HB2 PHE A 39 0.532 -1.266 -1.329 1.00 0.60 H new ATOM 0 HB3 PHE A 39 1.086 0.395 -1.397 1.00 0.60 H new ATOM 0 HD1 PHE A 39 -1.959 0.917 0.170 1.00 1.75 H new ATOM 0 HD2 PHE A 39 1.836 -0.975 0.866 1.00 1.72 H new ATOM 0 HE1 PHE A 39 -2.349 1.014 2.618 1.00 1.78 H new ATOM 0 HE2 PHE A 39 1.465 -0.848 3.309 1.00 1.83 H new ATOM 0 HZ PHE A 39 -0.666 0.081 4.192 1.00 0.93 H new ATOM 602 N HIS A 40 0.382 1.087 -3.979 1.00 0.55 N ATOM 603 CA HIS A 40 1.137 1.024 -5.227 1.00 0.54 C ATOM 604 C HIS A 40 2.168 -0.095 -5.147 1.00 0.54 C ATOM 605 O HIS A 40 2.719 -0.341 -4.076 1.00 0.58 O ATOM 606 CB HIS A 40 1.929 2.311 -5.436 1.00 0.56 C ATOM 607 CG HIS A 40 1.190 3.459 -6.051 1.00 0.57 C ATOM 608 ND1 HIS A 40 1.168 4.748 -5.526 1.00 0.64 N ATOM 609 CD2 HIS A 40 0.738 3.477 -7.336 1.00 0.64 C ATOM 610 CE1 HIS A 40 0.695 5.527 -6.514 1.00 0.77 C ATOM 611 NE2 HIS A 40 0.426 4.787 -7.610 1.00 0.77 N ATOM 0 H HIS A 40 0.495 1.958 -3.460 1.00 0.55 H new ATOM 0 HA HIS A 40 0.424 0.864 -6.036 1.00 0.54 H new ATOM 0 HB2 HIS A 40 2.317 2.634 -4.470 1.00 0.56 H new ATOM 0 HB3 HIS A 40 2.790 2.083 -6.065 1.00 0.56 H new ATOM 0 HD2 HIS A 40 0.644 2.633 -8.004 1.00 0.64 H new ATOM 0 HE1 HIS A 40 0.551 6.595 -6.441 1.00 0.77 H new ATOM 0 HE2 HIS A 40 0.054 5.140 -8.492 1.00 0.77 H new ATOM 619 N GLN A 41 2.536 -0.668 -6.295 1.00 0.58 N ATOM 620 CA GLN A 41 3.559 -1.704 -6.396 1.00 0.67 C ATOM 621 C GLN A 41 4.987 -1.172 -6.183 1.00 0.77 C ATOM 622 O GLN A 41 5.936 -1.939 -6.273 1.00 1.40 O ATOM 623 CB GLN A 41 3.415 -2.380 -7.767 1.00 0.88 C ATOM 624 CG GLN A 41 4.045 -3.778 -7.834 1.00 1.12 C ATOM 625 CD GLN A 41 3.642 -4.528 -9.100 1.00 1.07 C ATOM 626 OE1 GLN A 41 4.490 -4.974 -9.861 1.00 1.51 O ATOM 627 NE2 GLN A 41 2.349 -4.709 -9.332 1.00 1.16 N ATOM 0 H GLN A 41 2.123 -0.419 -7.194 1.00 0.58 H new ATOM 0 HA GLN A 41 3.403 -2.425 -5.593 1.00 0.67 H new ATOM 0 HB2 GLN A 41 2.356 -2.456 -8.016 1.00 0.88 H new ATOM 0 HB3 GLN A 41 3.876 -1.747 -8.525 1.00 0.88 H new ATOM 0 HG2 GLN A 41 5.131 -3.688 -7.796 1.00 1.12 H new ATOM 0 HG3 GLN A 41 3.742 -4.354 -6.960 1.00 1.12 H new ATOM 0 HE21 GLN A 41 1.657 -4.330 -8.686 1.00 1.16 H new ATOM 0 HE22 GLN A 41 2.047 -5.228 -10.157 1.00 1.16 H new ATOM 636 N VAL A 42 5.161 0.119 -5.882 1.00 0.82 N ATOM 637 CA VAL A 42 6.474 0.740 -5.733 1.00 0.75 C ATOM 638 C VAL A 42 6.605 1.340 -4.340 1.00 0.53 C ATOM 639 O VAL A 42 7.564 1.045 -3.629 1.00 0.47 O ATOM 640 CB VAL A 42 6.722 1.724 -6.886 1.00 0.92 C ATOM 641 CG1 VAL A 42 5.730 2.893 -6.963 1.00 2.65 C ATOM 642 CG2 VAL A 42 8.148 2.280 -6.843 1.00 1.98 C ATOM 0 H VAL A 42 4.385 0.765 -5.734 1.00 0.82 H new ATOM 0 HA VAL A 42 7.268 -0.003 -5.809 1.00 0.75 H new ATOM 0 HB VAL A 42 6.569 1.127 -7.785 1.00 0.92 H new ATOM 0 HG11 VAL A 42 5.986 3.533 -7.808 1.00 2.65 H new ATOM 0 HG12 VAL A 42 4.720 2.505 -7.095 1.00 2.65 H new ATOM 0 HG13 VAL A 42 5.779 3.473 -6.041 1.00 2.65 H new ATOM 0 HG21 VAL A 42 8.293 2.973 -7.671 1.00 1.98 H new ATOM 0 HG22 VAL A 42 8.306 2.803 -5.900 1.00 1.98 H new ATOM 0 HG23 VAL A 42 8.861 1.460 -6.927 1.00 1.98 H new ATOM 652 N CYS A 43 5.598 2.099 -3.899 1.00 0.50 N ATOM 653 CA CYS A 43 5.522 2.568 -2.527 1.00 0.46 C ATOM 654 C CYS A 43 5.635 1.359 -1.592 1.00 0.44 C ATOM 655 O CYS A 43 6.340 1.405 -0.586 1.00 0.46 O ATOM 656 CB CYS A 43 4.175 3.274 -2.321 1.00 0.48 C ATOM 657 SG CYS A 43 3.963 4.608 -3.539 1.00 0.58 S ATOM 0 H CYS A 43 4.820 2.400 -4.485 1.00 0.50 H new ATOM 0 HA CYS A 43 6.329 3.268 -2.312 1.00 0.46 H new ATOM 0 HB2 CYS A 43 3.362 2.554 -2.416 1.00 0.48 H new ATOM 0 HB3 CYS A 43 4.122 3.683 -1.312 1.00 0.48 H new ATOM 0 HG CYS A 43 2.836 4.447 -4.167 1.00 0.58 H new ATOM 662 N VAL A 44 4.937 0.265 -1.916 1.00 0.42 N ATOM 663 CA VAL A 44 4.954 -0.903 -1.057 1.00 0.39 C ATOM 664 C VAL A 44 6.262 -1.677 -1.158 1.00 0.35 C ATOM 665 O VAL A 44 6.552 -2.482 -0.284 1.00 0.35 O ATOM 666 CB VAL A 44 3.771 -1.805 -1.377 1.00 0.50 C ATOM 667 CG1 VAL A 44 4.045 -2.629 -2.625 1.00 0.54 C ATOM 668 CG2 VAL A 44 3.500 -2.777 -0.236 1.00 0.67 C ATOM 0 H VAL A 44 4.365 0.173 -2.755 1.00 0.42 H new ATOM 0 HA VAL A 44 4.872 -0.553 -0.028 1.00 0.39 H new ATOM 0 HB VAL A 44 2.909 -1.156 -1.530 1.00 0.50 H new ATOM 0 HG11 VAL A 44 3.187 -3.267 -2.836 1.00 0.54 H new ATOM 0 HG12 VAL A 44 4.218 -1.963 -3.470 1.00 0.54 H new ATOM 0 HG13 VAL A 44 4.927 -3.249 -2.465 1.00 0.54 H new ATOM 0 HG21 VAL A 44 2.650 -3.409 -0.491 1.00 0.67 H new ATOM 0 HG22 VAL A 44 4.379 -3.400 -0.072 1.00 0.67 H new ATOM 0 HG23 VAL A 44 3.277 -2.218 0.673 1.00 0.67 H new ATOM 678 N ASP A 45 7.028 -1.504 -2.233 1.00 0.39 N ATOM 679 CA ASP A 45 8.297 -2.199 -2.369 1.00 0.45 C ATOM 680 C ASP A 45 9.232 -1.672 -1.289 1.00 0.40 C ATOM 681 O ASP A 45 9.654 -2.405 -0.398 1.00 0.44 O ATOM 682 CB ASP A 45 8.870 -2.001 -3.773 1.00 0.54 C ATOM 683 CG ASP A 45 10.140 -2.826 -3.927 1.00 1.11 C ATOM 684 OD1 ASP A 45 11.200 -2.204 -4.154 1.00 1.99 O ATOM 685 OD2 ASP A 45 10.021 -4.063 -3.799 1.00 2.21 O ATOM 0 H ASP A 45 6.791 -0.893 -3.014 1.00 0.39 H new ATOM 0 HA ASP A 45 8.167 -3.273 -2.239 1.00 0.45 H new ATOM 0 HB2 ASP A 45 8.137 -2.301 -4.522 1.00 0.54 H new ATOM 0 HB3 ASP A 45 9.086 -0.946 -3.943 1.00 0.54 H new ATOM 690 N GLN A 46 9.466 -0.358 -1.297 1.00 0.38 N ATOM 691 CA GLN A 46 10.244 0.294 -0.252 1.00 0.43 C ATOM 692 C GLN A 46 9.631 0.087 1.129 1.00 0.41 C ATOM 693 O GLN A 46 10.357 0.000 2.116 1.00 0.48 O ATOM 694 CB GLN A 46 10.390 1.789 -0.573 1.00 0.52 C ATOM 695 CG GLN A 46 11.514 2.055 -1.584 1.00 0.66 C ATOM 696 CD GLN A 46 12.886 2.044 -0.911 1.00 1.54 C ATOM 697 OE1 GLN A 46 13.105 1.342 0.065 1.00 2.75 O ATOM 698 NE2 GLN A 46 13.834 2.837 -1.392 1.00 2.04 N ATOM 0 H GLN A 46 9.124 0.274 -2.021 1.00 0.38 H new ATOM 0 HA GLN A 46 11.233 -0.164 -0.228 1.00 0.43 H new ATOM 0 HB2 GLN A 46 9.448 2.168 -0.970 1.00 0.52 H new ATOM 0 HB3 GLN A 46 10.592 2.339 0.346 1.00 0.52 H new ATOM 0 HG2 GLN A 46 11.486 1.298 -2.368 1.00 0.66 H new ATOM 0 HG3 GLN A 46 11.351 3.019 -2.065 1.00 0.66 H new ATOM 0 HE21 GLN A 46 13.646 3.421 -2.207 1.00 2.04 H new ATOM 0 HE22 GLN A 46 14.751 2.863 -0.947 1.00 2.04 H new ATOM 707 N ALA A 47 8.308 -0.016 1.232 1.00 0.34 N ATOM 708 CA ALA A 47 7.694 -0.363 2.500 1.00 0.36 C ATOM 709 C ALA A 47 8.223 -1.709 3.000 1.00 0.33 C ATOM 710 O ALA A 47 8.784 -1.789 4.087 1.00 0.39 O ATOM 711 CB ALA A 47 6.180 -0.389 2.329 1.00 0.38 C ATOM 0 H ALA A 47 7.654 0.134 0.464 1.00 0.34 H new ATOM 0 HA ALA A 47 7.950 0.385 3.250 1.00 0.36 H new ATOM 0 HB1 ALA A 47 5.711 -0.649 3.278 1.00 0.38 H new ATOM 0 HB2 ALA A 47 5.833 0.594 2.010 1.00 0.38 H new ATOM 0 HB3 ALA A 47 5.912 -1.130 1.576 1.00 0.38 H new ATOM 717 N LEU A 48 8.044 -2.764 2.203 1.00 0.31 N ATOM 718 CA LEU A 48 8.361 -4.138 2.554 1.00 0.38 C ATOM 719 C LEU A 48 9.839 -4.284 2.903 1.00 0.47 C ATOM 720 O LEU A 48 10.167 -4.882 3.928 1.00 0.52 O ATOM 721 CB LEU A 48 7.922 -5.042 1.389 1.00 0.46 C ATOM 722 CG LEU A 48 7.949 -6.543 1.719 1.00 0.58 C ATOM 723 CD1 LEU A 48 6.921 -7.276 0.851 1.00 0.84 C ATOM 724 CD2 LEU A 48 9.317 -7.183 1.459 1.00 0.86 C ATOM 0 H LEU A 48 7.660 -2.675 1.262 1.00 0.31 H new ATOM 0 HA LEU A 48 7.820 -4.443 3.450 1.00 0.38 H new ATOM 0 HB2 LEU A 48 6.912 -4.765 1.088 1.00 0.46 H new ATOM 0 HB3 LEU A 48 8.572 -4.857 0.534 1.00 0.46 H new ATOM 0 HG LEU A 48 7.721 -6.633 2.781 1.00 0.58 H new ATOM 0 HD11 LEU A 48 6.940 -8.340 1.085 1.00 0.84 H new ATOM 0 HD12 LEU A 48 5.926 -6.878 1.051 1.00 0.84 H new ATOM 0 HD13 LEU A 48 7.164 -7.131 -0.202 1.00 0.84 H new ATOM 0 HD21 LEU A 48 9.276 -8.243 1.710 1.00 0.86 H new ATOM 0 HD22 LEU A 48 9.578 -7.069 0.407 1.00 0.86 H new ATOM 0 HD23 LEU A 48 10.071 -6.693 2.075 1.00 0.86 H new ATOM 736 N ILE A 49 10.739 -3.756 2.066 1.00 0.52 N ATOM 737 CA ILE A 49 12.169 -3.845 2.334 1.00 0.63 C ATOM 738 C ILE A 49 12.513 -3.105 3.625 1.00 0.65 C ATOM 739 O ILE A 49 13.365 -3.567 4.379 1.00 0.75 O ATOM 740 CB ILE A 49 13.018 -3.360 1.140 1.00 0.71 C ATOM 741 CG1 ILE A 49 13.019 -1.838 0.957 1.00 0.70 C ATOM 742 CG2 ILE A 49 12.623 -4.102 -0.144 1.00 0.72 C ATOM 743 CD1 ILE A 49 14.214 -1.180 1.664 1.00 0.84 C ATOM 0 H ILE A 49 10.499 -3.266 1.204 1.00 0.52 H new ATOM 0 HA ILE A 49 12.421 -4.897 2.471 1.00 0.63 H new ATOM 0 HB ILE A 49 14.053 -3.610 1.374 1.00 0.71 H new ATOM 0 HG12 ILE A 49 13.049 -1.600 -0.106 1.00 0.70 H new ATOM 0 HG13 ILE A 49 12.091 -1.424 1.350 1.00 0.70 H new ATOM 0 HG21 ILE A 49 13.234 -3.745 -0.973 1.00 0.72 H new ATOM 0 HG22 ILE A 49 12.783 -5.172 -0.010 1.00 0.72 H new ATOM 0 HG23 ILE A 49 11.571 -3.917 -0.362 1.00 0.72 H new ATOM 0 HD11 ILE A 49 14.179 -0.101 1.511 1.00 0.84 H new ATOM 0 HD12 ILE A 49 14.169 -1.396 2.731 1.00 0.84 H new ATOM 0 HD13 ILE A 49 15.143 -1.575 1.252 1.00 0.84 H new ATOM 755 N THR A 50 11.870 -1.960 3.889 1.00 0.59 N ATOM 756 CA THR A 50 12.106 -1.222 5.118 1.00 0.64 C ATOM 757 C THR A 50 11.756 -2.125 6.293 1.00 0.64 C ATOM 758 O THR A 50 12.558 -2.287 7.211 1.00 0.74 O ATOM 759 CB THR A 50 11.327 0.102 5.114 1.00 0.65 C ATOM 760 OG1 THR A 50 11.954 0.985 4.211 1.00 0.69 O ATOM 761 CG2 THR A 50 11.296 0.796 6.478 1.00 0.74 C ATOM 0 H THR A 50 11.186 -1.533 3.265 1.00 0.59 H new ATOM 0 HA THR A 50 13.156 -0.943 5.208 1.00 0.64 H new ATOM 0 HB THR A 50 10.301 -0.138 4.835 1.00 0.65 H new ATOM 0 HG1 THR A 50 11.574 0.862 3.316 1.00 0.69 H new ATOM 0 HG21 THR A 50 10.730 1.724 6.401 1.00 0.74 H new ATOM 0 HG22 THR A 50 10.822 0.141 7.209 1.00 0.74 H new ATOM 0 HG23 THR A 50 12.315 1.018 6.797 1.00 0.74 H new ATOM 769 N ASN A 51 10.571 -2.737 6.278 1.00 0.57 N ATOM 770 CA ASN A 51 10.201 -3.777 7.221 1.00 0.65 C ATOM 771 C ASN A 51 8.959 -4.471 6.676 1.00 0.58 C ATOM 772 O ASN A 51 8.058 -3.807 6.170 1.00 0.61 O ATOM 773 CB ASN A 51 9.911 -3.151 8.600 1.00 0.85 C ATOM 774 CG ASN A 51 10.848 -3.627 9.707 1.00 1.80 C ATOM 775 OD1 ASN A 51 10.438 -3.699 10.860 1.00 2.39 O ATOM 776 ND2 ASN A 51 12.098 -3.955 9.418 1.00 2.85 N ATOM 0 H ASN A 51 9.839 -2.518 5.602 1.00 0.57 H new ATOM 0 HA ASN A 51 11.010 -4.498 7.343 1.00 0.65 H new ATOM 0 HB2 ASN A 51 9.984 -2.067 8.518 1.00 0.85 H new ATOM 0 HB3 ASN A 51 8.884 -3.381 8.883 1.00 0.85 H new ATOM 0 HD21 ASN A 51 12.726 -4.270 10.157 1.00 2.85 H new ATOM 0 HD22 ASN A 51 12.432 -3.893 8.456 1.00 2.85 H new ATOM 783 N LYS A 52 8.867 -5.795 6.809 1.00 0.57 N ATOM 784 CA LYS A 52 7.713 -6.532 6.316 1.00 0.53 C ATOM 785 C LYS A 52 6.541 -6.399 7.291 1.00 0.58 C ATOM 786 O LYS A 52 6.100 -7.382 7.869 1.00 1.39 O ATOM 787 CB LYS A 52 8.082 -8.009 6.076 1.00 0.58 C ATOM 788 CG LYS A 52 9.152 -8.215 4.987 1.00 1.69 C ATOM 789 CD LYS A 52 10.577 -8.387 5.529 1.00 1.91 C ATOM 790 CE LYS A 52 11.554 -8.745 4.398 1.00 3.33 C ATOM 791 NZ LYS A 52 11.464 -10.169 4.015 1.00 4.00 N ATOM 0 H LYS A 52 9.579 -6.374 7.254 1.00 0.57 H new ATOM 0 HA LYS A 52 7.403 -6.107 5.361 1.00 0.53 H new ATOM 0 HB2 LYS A 52 8.441 -8.440 7.011 1.00 0.58 H new ATOM 0 HB3 LYS A 52 7.182 -8.557 5.796 1.00 0.58 H new ATOM 0 HG2 LYS A 52 8.891 -9.095 4.399 1.00 1.69 H new ATOM 0 HG3 LYS A 52 9.134 -7.361 4.310 1.00 1.69 H new ATOM 0 HD2 LYS A 52 10.899 -7.466 6.015 1.00 1.91 H new ATOM 0 HD3 LYS A 52 10.590 -9.170 6.288 1.00 1.91 H new ATOM 0 HE2 LYS A 52 11.345 -8.122 3.528 1.00 3.33 H new ATOM 0 HE3 LYS A 52 12.572 -8.519 4.714 1.00 3.33 H new ATOM 0 HZ1 LYS A 52 12.410 -10.523 3.769 1.00 4.00 H new ATOM 0 HZ2 LYS A 52 11.085 -10.720 4.812 1.00 4.00 H new ATOM 0 HZ3 LYS A 52 10.833 -10.269 3.194 1.00 4.00 H new ATOM 805 N LYS A 53 5.963 -5.207 7.442 1.00 0.59 N ATOM 806 CA LYS A 53 4.731 -5.029 8.197 1.00 0.60 C ATOM 807 C LYS A 53 3.899 -3.940 7.542 1.00 0.66 C ATOM 808 O LYS A 53 4.445 -2.990 6.985 1.00 0.97 O ATOM 809 CB LYS A 53 5.003 -4.702 9.672 1.00 0.87 C ATOM 810 CG LYS A 53 6.221 -3.804 9.916 1.00 1.78 C ATOM 811 CD LYS A 53 6.061 -3.066 11.251 1.00 2.43 C ATOM 812 CE LYS A 53 7.365 -2.382 11.669 1.00 3.28 C ATOM 813 NZ LYS A 53 8.312 -3.332 12.288 1.00 3.54 N ATOM 0 H LYS A 53 6.336 -4.345 7.045 1.00 0.59 H new ATOM 0 HA LYS A 53 4.178 -5.968 8.184 1.00 0.60 H new ATOM 0 HB2 LYS A 53 4.121 -4.217 10.091 1.00 0.87 H new ATOM 0 HB3 LYS A 53 5.142 -5.636 10.217 1.00 0.87 H new ATOM 0 HG2 LYS A 53 7.131 -4.404 9.928 1.00 1.78 H new ATOM 0 HG3 LYS A 53 6.324 -3.086 9.103 1.00 1.78 H new ATOM 0 HD2 LYS A 53 5.269 -2.322 11.165 1.00 2.43 H new ATOM 0 HD3 LYS A 53 5.754 -3.771 12.024 1.00 2.43 H new ATOM 0 HE2 LYS A 53 7.830 -1.923 10.797 1.00 3.28 H new ATOM 0 HE3 LYS A 53 7.144 -1.579 12.372 1.00 3.28 H new ATOM 0 HZ1 LYS A 53 8.670 -2.934 13.180 1.00 3.54 H new ATOM 0 HZ2 LYS A 53 7.826 -4.231 12.480 1.00 3.54 H new ATOM 0 HZ3 LYS A 53 9.108 -3.501 11.640 1.00 3.54 H new ATOM 827 N CYS A 54 2.579 -4.085 7.614 1.00 0.52 N ATOM 828 CA CYS A 54 1.639 -3.090 7.131 1.00 0.60 C ATOM 829 C CYS A 54 1.787 -1.858 8.042 1.00 0.69 C ATOM 830 O CYS A 54 1.746 -2.011 9.262 1.00 0.71 O ATOM 831 CB CYS A 54 0.241 -3.720 7.233 1.00 0.64 C ATOM 832 SG CYS A 54 -1.065 -2.556 6.728 1.00 0.82 S ATOM 0 H CYS A 54 2.131 -4.909 8.015 1.00 0.52 H new ATOM 0 HA CYS A 54 1.812 -2.783 6.100 1.00 0.60 H new ATOM 0 HB2 CYS A 54 0.197 -4.610 6.605 1.00 0.64 H new ATOM 0 HB3 CYS A 54 0.062 -4.044 8.258 1.00 0.64 H new ATOM 837 N PRO A 55 1.975 -0.644 7.503 1.00 0.85 N ATOM 838 CA PRO A 55 2.316 0.526 8.301 1.00 1.02 C ATOM 839 C PRO A 55 1.173 0.942 9.224 1.00 1.15 C ATOM 840 O PRO A 55 1.405 1.259 10.387 1.00 1.99 O ATOM 841 CB PRO A 55 2.682 1.625 7.297 1.00 1.27 C ATOM 842 CG PRO A 55 1.990 1.195 6.003 1.00 1.26 C ATOM 843 CD PRO A 55 2.001 -0.330 6.088 1.00 0.99 C ATOM 0 HA PRO A 55 3.150 0.317 8.971 1.00 1.02 H new ATOM 0 HB2 PRO A 55 2.332 2.602 7.630 1.00 1.27 H new ATOM 0 HB3 PRO A 55 3.761 1.701 7.165 1.00 1.27 H new ATOM 0 HG2 PRO A 55 0.975 1.587 5.940 1.00 1.26 H new ATOM 0 HG3 PRO A 55 2.525 1.553 5.123 1.00 1.26 H new ATOM 0 HD2 PRO A 55 1.138 -0.757 5.576 1.00 0.99 H new ATOM 0 HD3 PRO A 55 2.890 -0.742 5.612 1.00 0.99 H new ATOM 851 N ILE A 56 -0.063 0.952 8.722 1.00 1.32 N ATOM 852 CA ILE A 56 -1.218 1.415 9.488 1.00 1.41 C ATOM 853 C ILE A 56 -1.829 0.243 10.278 1.00 1.35 C ATOM 854 O ILE A 56 -2.960 0.353 10.744 1.00 2.17 O ATOM 855 CB ILE A 56 -2.234 2.096 8.534 1.00 1.72 C ATOM 856 CG1 ILE A 56 -1.566 3.095 7.566 1.00 2.72 C ATOM 857 CG2 ILE A 56 -3.350 2.860 9.271 1.00 2.21 C ATOM 858 CD1 ILE A 56 -0.871 4.278 8.252 1.00 3.17 C ATOM 0 H ILE A 56 -0.289 0.641 7.777 1.00 1.32 H new ATOM 0 HA ILE A 56 -0.912 2.162 10.220 1.00 1.41 H new ATOM 0 HB ILE A 56 -2.665 1.261 7.981 1.00 1.72 H new ATOM 0 HG12 ILE A 56 -0.833 2.561 6.961 1.00 2.72 H new ATOM 0 HG13 ILE A 56 -2.323 3.481 6.883 1.00 2.72 H new ATOM 0 HG21 ILE A 56 -4.024 3.311 8.543 1.00 2.21 H new ATOM 0 HG22 ILE A 56 -3.908 2.169 9.903 1.00 2.21 H new ATOM 0 HG23 ILE A 56 -2.909 3.641 9.890 1.00 2.21 H new ATOM 0 HD11 ILE A 56 -0.430 4.928 7.497 1.00 3.17 H new ATOM 0 HD12 ILE A 56 -1.601 4.841 8.834 1.00 3.17 H new ATOM 0 HD13 ILE A 56 -0.088 3.906 8.913 1.00 3.17 H new ATOM 870 N CYS A 57 -1.111 -0.878 10.448 1.00 0.95 N ATOM 871 CA CYS A 57 -1.703 -2.071 11.044 1.00 0.92 C ATOM 872 C CYS A 57 -0.727 -2.743 12.028 1.00 1.00 C ATOM 873 O CYS A 57 -1.065 -2.938 13.194 1.00 1.88 O ATOM 874 CB CYS A 57 -2.183 -3.051 9.943 1.00 0.89 C ATOM 875 SG CYS A 57 -2.262 -2.373 8.226 1.00 1.24 S ATOM 0 H CYS A 57 -0.131 -0.977 10.182 1.00 0.95 H new ATOM 0 HA CYS A 57 -2.578 -1.770 11.620 1.00 0.92 H new ATOM 0 HB2 CYS A 57 -1.519 -3.915 9.940 1.00 0.89 H new ATOM 0 HB3 CYS A 57 -3.175 -3.412 10.215 1.00 0.89 H new ATOM 880 N ARG A 58 0.450 -3.148 11.537 1.00 0.94 N ATOM 881 CA ARG A 58 1.576 -3.823 12.208 1.00 0.92 C ATOM 882 C ARG A 58 1.743 -5.228 11.650 1.00 1.09 C ATOM 883 O ARG A 58 2.858 -5.741 11.641 1.00 1.96 O ATOM 884 CB ARG A 58 1.467 -3.900 13.743 1.00 1.05 C ATOM 885 CG ARG A 58 2.765 -4.439 14.373 1.00 1.45 C ATOM 886 CD ARG A 58 2.724 -4.474 15.904 1.00 1.86 C ATOM 887 NE ARG A 58 2.075 -5.693 16.418 1.00 3.47 N ATOM 888 CZ ARG A 58 0.787 -5.834 16.760 1.00 4.74 C ATOM 889 NH1 ARG A 58 0.370 -6.981 17.301 1.00 6.62 N ATOM 890 NH2 ARG A 58 -0.081 -4.841 16.564 1.00 4.73 N ATOM 0 H ARG A 58 0.664 -2.996 10.551 1.00 0.94 H new ATOM 0 HA ARG A 58 2.447 -3.203 11.998 1.00 0.92 H new ATOM 0 HB2 ARG A 58 1.250 -2.910 14.144 1.00 1.05 H new ATOM 0 HB3 ARG A 58 0.632 -4.545 14.018 1.00 1.05 H new ATOM 0 HG2 ARG A 58 2.953 -5.445 13.998 1.00 1.45 H new ATOM 0 HG3 ARG A 58 3.602 -3.818 14.053 1.00 1.45 H new ATOM 0 HD2 ARG A 58 3.740 -4.414 16.294 1.00 1.86 H new ATOM 0 HD3 ARG A 58 2.189 -3.598 16.271 1.00 1.86 H new ATOM 0 HE ARG A 58 2.668 -6.516 16.525 1.00 3.47 H new ATOM 0 HH11 ARG A 58 1.030 -7.744 17.452 1.00 6.62 H new ATOM 0 HH12 ARG A 58 -0.609 -7.095 17.564 1.00 6.62 H new ATOM 0 HH21 ARG A 58 0.233 -3.963 16.150 1.00 4.73 H new ATOM 0 HH22 ARG A 58 -1.059 -4.959 16.828 1.00 4.73 H new ATOM 904 N VAL A 59 0.639 -5.865 11.260 1.00 0.64 N ATOM 905 CA VAL A 59 0.626 -7.266 10.861 1.00 0.61 C ATOM 906 C VAL A 59 1.706 -7.505 9.811 1.00 0.52 C ATOM 907 O VAL A 59 1.902 -6.686 8.911 1.00 0.49 O ATOM 908 CB VAL A 59 -0.757 -7.663 10.327 1.00 0.65 C ATOM 909 CG1 VAL A 59 -0.851 -9.167 10.051 1.00 1.35 C ATOM 910 CG2 VAL A 59 -1.880 -7.292 11.308 1.00 1.37 C ATOM 0 H VAL A 59 -0.276 -5.417 11.213 1.00 0.64 H new ATOM 0 HA VAL A 59 0.836 -7.889 11.730 1.00 0.61 H new ATOM 0 HB VAL A 59 -0.883 -7.108 9.397 1.00 0.65 H new ATOM 0 HG11 VAL A 59 -1.846 -9.406 9.675 1.00 1.35 H new ATOM 0 HG12 VAL A 59 -0.104 -9.448 9.308 1.00 1.35 H new ATOM 0 HG13 VAL A 59 -0.670 -9.718 10.974 1.00 1.35 H new ATOM 0 HG21 VAL A 59 -2.841 -7.591 10.890 1.00 1.37 H new ATOM 0 HG22 VAL A 59 -1.720 -7.807 12.255 1.00 1.37 H new ATOM 0 HG23 VAL A 59 -1.876 -6.215 11.475 1.00 1.37 H new ATOM 920 N ASP A 60 2.417 -8.619 9.962 1.00 0.58 N ATOM 921 CA ASP A 60 3.518 -8.970 9.084 1.00 0.59 C ATOM 922 C ASP A 60 2.957 -9.302 7.702 1.00 0.59 C ATOM 923 O ASP A 60 1.823 -9.770 7.588 1.00 0.65 O ATOM 924 CB ASP A 60 4.306 -10.143 9.678 1.00 0.78 C ATOM 925 CG ASP A 60 5.717 -10.224 9.093 1.00 1.08 C ATOM 926 OD1 ASP A 60 6.667 -10.198 9.906 1.00 2.39 O ATOM 927 OD2 ASP A 60 5.825 -10.296 7.850 1.00 1.69 O ATOM 0 H ASP A 60 2.242 -9.302 10.699 1.00 0.58 H new ATOM 0 HA ASP A 60 4.209 -8.133 8.985 1.00 0.59 H new ATOM 0 HB2 ASP A 60 4.366 -10.031 10.761 1.00 0.78 H new ATOM 0 HB3 ASP A 60 3.776 -11.075 9.482 1.00 0.78 H new ATOM 932 N ILE A 61 3.724 -9.035 6.649 1.00 0.57 N ATOM 933 CA ILE A 61 3.286 -9.241 5.280 1.00 0.57 C ATOM 934 C ILE A 61 4.184 -10.180 4.480 1.00 0.63 C ATOM 935 O ILE A 61 3.840 -10.529 3.351 1.00 0.67 O ATOM 936 CB ILE A 61 3.167 -7.893 4.584 1.00 0.51 C ATOM 937 CG1 ILE A 61 4.555 -7.271 4.391 1.00 0.52 C ATOM 938 CG2 ILE A 61 2.254 -6.940 5.367 1.00 0.46 C ATOM 939 CD1 ILE A 61 4.436 -6.081 3.466 1.00 0.46 C ATOM 0 H ILE A 61 4.672 -8.667 6.726 1.00 0.57 H new ATOM 0 HA ILE A 61 2.315 -9.734 5.326 1.00 0.57 H new ATOM 0 HB ILE A 61 2.715 -8.057 3.606 1.00 0.51 H new ATOM 0 HG12 ILE A 61 4.966 -6.961 5.352 1.00 0.52 H new ATOM 0 HG13 ILE A 61 5.242 -8.006 3.972 1.00 0.52 H new ATOM 0 HG21 ILE A 61 2.190 -5.986 4.844 1.00 0.46 H new ATOM 0 HG22 ILE A 61 1.259 -7.376 5.450 1.00 0.46 H new ATOM 0 HG23 ILE A 61 2.664 -6.780 6.364 1.00 0.46 H new ATOM 0 HD11 ILE A 61 5.419 -5.632 3.323 1.00 0.46 H new ATOM 0 HD12 ILE A 61 4.042 -6.406 2.503 1.00 0.46 H new ATOM 0 HD13 ILE A 61 3.761 -5.346 3.904 1.00 0.46 H new ATOM 951 N GLU A 62 5.343 -10.544 5.025 1.00 0.65 N ATOM 952 CA GLU A 62 6.251 -11.539 4.471 1.00 0.75 C ATOM 953 C GLU A 62 5.515 -12.857 4.213 1.00 0.82 C ATOM 954 O GLU A 62 5.443 -13.736 5.070 1.00 1.77 O ATOM 955 CB GLU A 62 7.444 -11.749 5.415 1.00 0.80 C ATOM 956 CG GLU A 62 8.509 -12.631 4.755 1.00 1.04 C ATOM 957 CD GLU A 62 9.730 -12.792 5.658 1.00 1.64 C ATOM 958 OE1 GLU A 62 10.472 -11.789 5.764 1.00 2.55 O ATOM 959 OE2 GLU A 62 9.936 -13.904 6.189 1.00 2.57 O ATOM 0 H GLU A 62 5.685 -10.138 5.896 1.00 0.65 H new ATOM 0 HA GLU A 62 6.629 -11.176 3.515 1.00 0.75 H new ATOM 0 HB2 GLU A 62 7.877 -10.785 5.681 1.00 0.80 H new ATOM 0 HB3 GLU A 62 7.104 -12.212 6.341 1.00 0.80 H new ATOM 0 HG2 GLU A 62 8.086 -13.611 4.532 1.00 1.04 H new ATOM 0 HG3 GLU A 62 8.812 -12.191 3.805 1.00 1.04 H new