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 35 CYS SG : rot 164:sc= -1.81! USER MOD Set 1.2: A 37 HIS : no HE2:sc= -1.06 K(o=-3.3,f=-4.8) USER MOD Set 1.3: A 54 CYS SG : rot 149:sc= -0.521! USER MOD Set 1.4: A 57 CYS SG : rot -38:sc= 0.0575 USER MOD Set 2.1: A 17 CYS SG : rot -151:sc= 0.882 USER MOD Set 2.2: A 40 HIS : +bothHN:sc= -0.312 K(o=0.57,f=-3.6!) USER MOD Single : A 16 LYS NZ :NH3+ -153:sc= 0.887 (180deg=0.479) USER MOD Single : A 18 THR OG1 : rot -36:sc= -0.0316 USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 41 GLN : amide:sc= -0.0168 X(o=-0.017,f=-0.0028) USER MOD Single : A 46 GLN : amide:sc= -0.0448 K(o=-0.045,f=-2.4!) USER MOD Single : A 50 THR OG1 : rot 92:sc= 0.781 USER MOD Single : A 51 ASN : amide:sc= -0.181 K(o=-0.18,f=-1.3) USER MOD Single : A 52 LYS NZ :NH3+ 169:sc= 1.23 (180deg=0.886) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 200 N GLU A 15 -9.527 4.673 -3.055 1.00 0.91 N ATOM 201 CA GLU A 15 -8.328 3.946 -3.431 1.00 0.84 C ATOM 202 C GLU A 15 -7.109 4.831 -3.184 1.00 0.74 C ATOM 203 O GLU A 15 -6.525 5.397 -4.109 1.00 0.81 O ATOM 204 CB GLU A 15 -8.439 3.451 -4.876 1.00 0.91 C ATOM 205 CG GLU A 15 -8.959 4.518 -5.850 1.00 1.79 C ATOM 206 CD GLU A 15 -8.593 4.150 -7.286 1.00 2.51 C ATOM 207 OE1 GLU A 15 -8.099 5.048 -8.000 1.00 3.85 O ATOM 208 OE2 GLU A 15 -8.782 2.966 -7.641 1.00 2.56 O ATOM 0 HA GLU A 15 -8.210 3.054 -2.815 1.00 0.84 H new ATOM 0 HB2 GLU A 15 -7.459 3.111 -5.211 1.00 0.91 H new ATOM 0 HB3 GLU A 15 -9.104 2.588 -4.906 1.00 0.91 H new ATOM 0 HG2 GLU A 15 -10.041 4.610 -5.756 1.00 1.79 H new ATOM 0 HG3 GLU A 15 -8.534 5.489 -5.597 1.00 1.79 H new ATOM 215 N LYS A 16 -6.704 4.947 -1.913 1.00 0.75 N ATOM 216 CA LYS A 16 -5.566 5.782 -1.550 1.00 0.76 C ATOM 217 C LYS A 16 -4.392 4.949 -1.066 1.00 0.71 C ATOM 218 O LYS A 16 -4.542 4.003 -0.297 1.00 0.85 O ATOM 219 CB LYS A 16 -5.947 6.844 -0.508 1.00 1.02 C ATOM 220 CG LYS A 16 -5.586 8.225 -1.056 1.00 1.65 C ATOM 221 CD LYS A 16 -5.484 9.319 0.001 1.00 1.57 C ATOM 222 CE LYS A 16 -5.433 10.650 -0.755 1.00 1.84 C ATOM 223 NZ LYS A 16 -5.050 11.776 0.120 1.00 2.70 N ATOM 0 H LYS A 16 -7.149 4.473 -1.127 1.00 0.75 H new ATOM 0 HA LYS A 16 -5.256 6.303 -2.456 1.00 0.76 H new ATOM 0 HB2 LYS A 16 -7.014 6.792 -0.289 1.00 1.02 H new ATOM 0 HB3 LYS A 16 -5.420 6.660 0.428 1.00 1.02 H new ATOM 0 HG2 LYS A 16 -4.634 8.156 -1.582 1.00 1.65 H new ATOM 0 HG3 LYS A 16 -6.335 8.517 -1.792 1.00 1.65 H new ATOM 0 HD2 LYS A 16 -6.340 9.288 0.675 1.00 1.57 H new ATOM 0 HD3 LYS A 16 -4.592 9.186 0.613 1.00 1.57 H new ATOM 0 HE2 LYS A 16 -4.720 10.572 -1.576 1.00 1.84 H new ATOM 0 HE3 LYS A 16 -6.408 10.852 -1.197 1.00 1.84 H new ATOM 0 HZ1 LYS A 16 -5.450 12.659 -0.256 1.00 2.70 H new ATOM 0 HZ2 LYS A 16 -5.416 11.611 1.079 1.00 2.70 H new ATOM 0 HZ3 LYS A 16 -4.013 11.852 0.154 1.00 2.70 H new ATOM 237 N CYS A 17 -3.208 5.364 -1.500 1.00 0.63 N ATOM 238 CA CYS A 17 -1.932 4.824 -1.080 1.00 0.60 C ATOM 239 C CYS A 17 -1.616 5.429 0.286 1.00 0.60 C ATOM 240 O CYS A 17 -1.538 6.650 0.392 1.00 0.74 O ATOM 241 CB CYS A 17 -0.891 5.285 -2.107 1.00 0.57 C ATOM 242 SG CYS A 17 0.717 4.479 -1.853 1.00 0.66 S ATOM 0 H CYS A 17 -3.113 6.117 -2.182 1.00 0.63 H new ATOM 0 HA CYS A 17 -1.937 3.736 -1.014 1.00 0.60 H new ATOM 0 HB2 CYS A 17 -1.252 5.066 -3.112 1.00 0.57 H new ATOM 0 HB3 CYS A 17 -0.769 6.366 -2.040 1.00 0.57 H new ATOM 0 HG CYS A 17 1.667 5.266 -2.265 1.00 0.66 H new ATOM 247 N THR A 18 -1.402 4.623 1.328 1.00 0.55 N ATOM 248 CA THR A 18 -1.085 5.176 2.642 1.00 0.61 C ATOM 249 C THR A 18 0.326 5.765 2.668 1.00 0.55 C ATOM 250 O THR A 18 0.618 6.644 3.467 1.00 0.63 O ATOM 251 CB THR A 18 -1.309 4.137 3.747 1.00 0.75 C ATOM 252 OG1 THR A 18 -1.571 4.780 4.973 1.00 0.86 O ATOM 253 CG2 THR A 18 -0.107 3.219 3.936 1.00 0.80 C ATOM 0 H THR A 18 -1.442 3.605 1.288 1.00 0.55 H new ATOM 0 HA THR A 18 -1.771 5.999 2.841 1.00 0.61 H new ATOM 0 HB THR A 18 -2.161 3.532 3.436 1.00 0.75 H new ATOM 0 HG1 THR A 18 -1.032 5.596 5.036 1.00 0.86 H new ATOM 0 HG21 THR A 18 -0.318 2.502 4.730 1.00 0.80 H new ATOM 0 HG22 THR A 18 0.092 2.684 3.007 1.00 0.80 H new ATOM 0 HG23 THR A 18 0.766 3.813 4.206 1.00 0.80 H new ATOM 261 N ILE A 19 1.222 5.275 1.809 1.00 0.48 N ATOM 262 CA ILE A 19 2.614 5.670 1.831 1.00 0.52 C ATOM 263 C ILE A 19 2.772 7.020 1.128 1.00 0.57 C ATOM 264 O ILE A 19 3.323 7.952 1.703 1.00 0.70 O ATOM 265 CB ILE A 19 3.419 4.541 1.185 1.00 0.48 C ATOM 266 CG1 ILE A 19 3.398 3.285 2.079 1.00 0.51 C ATOM 267 CG2 ILE A 19 4.860 4.978 0.950 1.00 0.52 C ATOM 268 CD1 ILE A 19 3.214 2.031 1.227 1.00 0.47 C ATOM 0 H ILE A 19 0.994 4.595 1.084 1.00 0.48 H new ATOM 0 HA ILE A 19 2.989 5.815 2.844 1.00 0.52 H new ATOM 0 HB ILE A 19 2.960 4.303 0.225 1.00 0.48 H new ATOM 0 HG12 ILE A 19 4.328 3.216 2.643 1.00 0.51 H new ATOM 0 HG13 ILE A 19 2.589 3.361 2.806 1.00 0.51 H new ATOM 0 HG21 ILE A 19 5.417 4.162 0.490 1.00 0.52 H new ATOM 0 HG22 ILE A 19 4.874 5.845 0.289 1.00 0.52 H new ATOM 0 HG23 ILE A 19 5.321 5.240 1.902 1.00 0.52 H new ATOM 0 HD11 ILE A 19 3.201 1.152 1.871 1.00 0.47 H new ATOM 0 HD12 ILE A 19 2.272 2.096 0.683 1.00 0.47 H new ATOM 0 HD13 ILE A 19 4.038 1.949 0.518 1.00 0.47 H new ATOM 280 N CYS A 20 2.285 7.139 -0.114 1.00 0.54 N ATOM 281 CA CYS A 20 2.356 8.407 -0.843 1.00 0.65 C ATOM 282 C CYS A 20 1.254 9.358 -0.367 1.00 0.60 C ATOM 283 O CYS A 20 1.233 10.518 -0.771 1.00 0.63 O ATOM 284 CB CYS A 20 2.137 8.194 -2.349 1.00 0.88 C ATOM 285 SG CYS A 20 3.241 6.938 -3.036 1.00 1.24 S ATOM 0 H CYS A 20 1.842 6.379 -0.629 1.00 0.54 H new ATOM 0 HA CYS A 20 3.346 8.824 -0.657 1.00 0.65 H new ATOM 0 HB2 CYS A 20 1.102 7.900 -2.525 1.00 0.88 H new ATOM 0 HB3 CYS A 20 2.293 9.137 -2.873 1.00 0.88 H new ATOM 290 N LEU A 21 0.285 8.852 0.403 1.00 0.60 N ATOM 291 CA LEU A 21 -0.926 9.560 0.802 1.00 0.63 C ATOM 292 C LEU A 21 -1.630 10.208 -0.395 1.00 0.68 C ATOM 293 O LEU A 21 -2.283 11.243 -0.264 1.00 0.88 O ATOM 294 CB LEU A 21 -0.603 10.519 1.958 1.00 0.69 C ATOM 295 CG LEU A 21 -0.132 9.739 3.198 1.00 0.72 C ATOM 296 CD1 LEU A 21 0.514 10.679 4.211 1.00 0.83 C ATOM 297 CD2 LEU A 21 -1.299 9.010 3.875 1.00 0.74 C ATOM 0 H LEU A 21 0.328 7.904 0.777 1.00 0.60 H new ATOM 0 HA LEU A 21 -1.660 8.851 1.184 1.00 0.63 H new ATOM 0 HB2 LEU A 21 0.171 11.221 1.649 1.00 0.69 H new ATOM 0 HB3 LEU A 21 -1.486 11.107 2.206 1.00 0.69 H new ATOM 0 HG LEU A 21 0.598 9.004 2.858 1.00 0.72 H new ATOM 0 HD11 LEU A 21 0.840 10.108 5.080 1.00 0.83 H new ATOM 0 HD12 LEU A 21 1.374 11.169 3.755 1.00 0.83 H new ATOM 0 HD13 LEU A 21 -0.210 11.432 4.522 1.00 0.83 H new ATOM 0 HD21 LEU A 21 -0.933 8.469 4.747 1.00 0.74 H new ATOM 0 HD22 LEU A 21 -2.050 9.736 4.187 1.00 0.74 H new ATOM 0 HD23 LEU A 21 -1.745 8.306 3.172 1.00 0.74 H new ATOM 309 N SER A 22 -1.578 9.539 -1.552 1.00 0.65 N ATOM 310 CA SER A 22 -2.099 10.022 -2.823 1.00 0.69 C ATOM 311 C SER A 22 -2.947 8.927 -3.453 1.00 0.66 C ATOM 312 O SER A 22 -2.724 7.745 -3.193 1.00 0.63 O ATOM 313 CB SER A 22 -0.941 10.412 -3.746 1.00 0.74 C ATOM 314 OG SER A 22 -1.440 10.980 -4.943 1.00 1.97 O ATOM 0 H SER A 22 -1.155 8.614 -1.625 1.00 0.65 H new ATOM 0 HA SER A 22 -2.717 10.906 -2.663 1.00 0.69 H new ATOM 0 HB2 SER A 22 -0.288 11.124 -3.241 1.00 0.74 H new ATOM 0 HB3 SER A 22 -0.338 9.534 -3.976 1.00 0.74 H new ATOM 0 HG SER A 22 -0.691 11.227 -5.525 1.00 1.97 H new ATOM 320 N ILE A 23 -3.935 9.330 -4.252 1.00 0.74 N ATOM 321 CA ILE A 23 -4.851 8.442 -4.943 1.00 0.77 C ATOM 322 C ILE A 23 -4.091 7.619 -5.989 1.00 0.74 C ATOM 323 O ILE A 23 -2.991 7.995 -6.405 1.00 0.73 O ATOM 324 CB ILE A 23 -5.972 9.319 -5.538 1.00 0.88 C ATOM 325 CG1 ILE A 23 -6.922 9.821 -4.435 1.00 1.01 C ATOM 326 CG2 ILE A 23 -6.787 8.643 -6.634 1.00 0.96 C ATOM 327 CD1 ILE A 23 -7.894 8.740 -3.948 1.00 1.95 C ATOM 0 H ILE A 23 -4.120 10.316 -4.438 1.00 0.74 H new ATOM 0 HA ILE A 23 -5.305 7.713 -4.272 1.00 0.77 H new ATOM 0 HB ILE A 23 -5.453 10.156 -6.005 1.00 0.88 H new ATOM 0 HG12 ILE A 23 -6.333 10.180 -3.591 1.00 1.01 H new ATOM 0 HG13 ILE A 23 -7.491 10.671 -4.811 1.00 1.01 H new ATOM 0 HG21 ILE A 23 -7.552 9.330 -6.995 1.00 0.96 H new ATOM 0 HG22 ILE A 23 -6.130 8.366 -7.458 1.00 0.96 H new ATOM 0 HG23 ILE A 23 -7.263 7.748 -6.234 1.00 0.96 H new ATOM 0 HD11 ILE A 23 -8.538 9.153 -3.171 1.00 1.95 H new ATOM 0 HD12 ILE A 23 -8.506 8.398 -4.783 1.00 1.95 H new ATOM 0 HD13 ILE A 23 -7.330 7.899 -3.543 1.00 1.95 H new ATOM 339 N LEU A 24 -4.688 6.484 -6.356 1.00 0.74 N ATOM 340 CA LEU A 24 -4.225 5.500 -7.321 1.00 0.75 C ATOM 341 C LEU A 24 -4.985 5.701 -8.640 1.00 0.85 C ATOM 342 O LEU A 24 -5.328 6.834 -8.972 1.00 0.99 O ATOM 343 CB LEU A 24 -4.482 4.119 -6.693 1.00 0.69 C ATOM 344 CG LEU A 24 -3.791 3.992 -5.327 1.00 0.60 C ATOM 345 CD1 LEU A 24 -4.145 2.676 -4.652 1.00 0.66 C ATOM 346 CD2 LEU A 24 -2.287 4.083 -5.533 1.00 0.53 C ATOM 0 H LEU A 24 -5.583 6.212 -5.948 1.00 0.74 H new ATOM 0 HA LEU A 24 -3.164 5.597 -7.551 1.00 0.75 H new ATOM 0 HB2 LEU A 24 -5.555 3.964 -6.577 1.00 0.69 H new ATOM 0 HB3 LEU A 24 -4.118 3.339 -7.362 1.00 0.69 H new ATOM 0 HG LEU A 24 -4.133 4.799 -4.679 1.00 0.60 H new ATOM 0 HD11 LEU A 24 -3.641 2.615 -3.687 1.00 0.66 H new ATOM 0 HD12 LEU A 24 -5.223 2.622 -4.502 1.00 0.66 H new ATOM 0 HD13 LEU A 24 -3.825 1.846 -5.282 1.00 0.66 H new ATOM 0 HD21 LEU A 24 -1.782 3.994 -4.571 1.00 0.53 H new ATOM 0 HD22 LEU A 24 -1.960 3.277 -6.190 1.00 0.53 H new ATOM 0 HD23 LEU A 24 -2.039 5.043 -5.986 1.00 0.53 H new ATOM 358 N GLU A 25 -5.240 4.634 -9.401 1.00 0.89 N ATOM 359 CA GLU A 25 -6.252 4.649 -10.454 1.00 0.93 C ATOM 360 C GLU A 25 -6.762 3.223 -10.718 1.00 0.95 C ATOM 361 O GLU A 25 -6.250 2.250 -10.157 1.00 1.03 O ATOM 362 CB GLU A 25 -5.728 5.354 -11.722 1.00 1.01 C ATOM 363 CG GLU A 25 -4.971 4.464 -12.716 1.00 1.32 C ATOM 364 CD GLU A 25 -4.134 5.277 -13.714 1.00 1.29 C ATOM 365 OE1 GLU A 25 -3.317 6.106 -13.255 1.00 1.81 O ATOM 366 OE2 GLU A 25 -4.315 5.060 -14.933 1.00 2.50 O ATOM 0 H GLU A 25 -4.754 3.743 -9.304 1.00 0.89 H new ATOM 0 HA GLU A 25 -7.108 5.236 -10.121 1.00 0.93 H new ATOM 0 HB2 GLU A 25 -6.574 5.806 -12.239 1.00 1.01 H new ATOM 0 HB3 GLU A 25 -5.069 6.167 -11.417 1.00 1.01 H new ATOM 0 HG2 GLU A 25 -4.318 3.786 -12.167 1.00 1.32 H new ATOM 0 HG3 GLU A 25 -5.684 3.847 -13.263 1.00 1.32 H new ATOM 373 N GLU A 26 -7.760 3.088 -11.595 1.00 0.97 N ATOM 374 CA GLU A 26 -8.345 1.803 -11.959 1.00 1.01 C ATOM 375 C GLU A 26 -7.274 0.903 -12.586 1.00 1.25 C ATOM 376 O GLU A 26 -6.806 1.167 -13.691 1.00 1.45 O ATOM 377 CB GLU A 26 -9.497 2.044 -12.949 1.00 1.08 C ATOM 378 CG GLU A 26 -10.227 0.762 -13.379 1.00 1.12 C ATOM 379 CD GLU A 26 -11.197 0.256 -12.312 1.00 1.78 C ATOM 380 OE1 GLU A 26 -10.700 -0.104 -11.221 1.00 3.24 O ATOM 381 OE2 GLU A 26 -12.412 0.214 -12.610 1.00 2.34 O ATOM 0 H GLU A 26 -8.187 3.880 -12.076 1.00 0.97 H new ATOM 0 HA GLU A 26 -8.733 1.304 -11.071 1.00 1.01 H new ATOM 0 HB2 GLU A 26 -10.217 2.725 -12.495 1.00 1.08 H new ATOM 0 HB3 GLU A 26 -9.103 2.541 -13.836 1.00 1.08 H new ATOM 0 HG2 GLU A 26 -10.774 0.951 -14.303 1.00 1.12 H new ATOM 0 HG3 GLU A 26 -9.494 -0.014 -13.597 1.00 1.12 H new ATOM 388 N GLY A 27 -6.905 -0.187 -11.909 1.00 1.53 N ATOM 389 CA GLY A 27 -5.979 -1.167 -12.465 1.00 1.92 C ATOM 390 C GLY A 27 -4.544 -0.646 -12.525 1.00 1.67 C ATOM 391 O GLY A 27 -3.791 -1.036 -13.415 1.00 1.80 O ATOM 0 H GLY A 27 -7.237 -0.411 -10.971 1.00 1.53 H new ATOM 0 HA2 GLY A 27 -6.008 -2.074 -11.861 1.00 1.92 H new ATOM 0 HA3 GLY A 27 -6.305 -1.442 -13.468 1.00 1.92 H new ATOM 395 N GLU A 28 -4.163 0.224 -11.588 1.00 1.40 N ATOM 396 CA GLU A 28 -2.846 0.837 -11.557 1.00 1.13 C ATOM 397 C GLU A 28 -1.759 -0.170 -11.154 1.00 0.83 C ATOM 398 O GLU A 28 -2.040 -1.317 -10.799 1.00 0.92 O ATOM 399 CB GLU A 28 -2.912 2.020 -10.582 1.00 1.11 C ATOM 400 CG GLU A 28 -1.970 3.167 -10.959 1.00 1.12 C ATOM 401 CD GLU A 28 -0.973 3.421 -9.854 1.00 1.60 C ATOM 402 OE1 GLU A 28 0.148 2.884 -9.974 1.00 2.87 O ATOM 403 OE2 GLU A 28 -1.354 4.129 -8.894 1.00 2.35 O ATOM 0 H GLU A 28 -4.770 0.522 -10.825 1.00 1.40 H new ATOM 0 HA GLU A 28 -2.572 1.185 -12.553 1.00 1.13 H new ATOM 0 HB2 GLU A 28 -3.935 2.396 -10.546 1.00 1.11 H new ATOM 0 HB3 GLU A 28 -2.665 1.670 -9.580 1.00 1.11 H new ATOM 0 HG2 GLU A 28 -1.444 2.924 -11.882 1.00 1.12 H new ATOM 0 HG3 GLU A 28 -2.548 4.071 -11.150 1.00 1.12 H new ATOM 410 N ASP A 29 -0.494 0.254 -11.174 1.00 0.66 N ATOM 411 CA ASP A 29 0.626 -0.595 -10.800 1.00 0.59 C ATOM 412 C ASP A 29 0.734 -0.590 -9.282 1.00 0.64 C ATOM 413 O ASP A 29 1.449 0.205 -8.672 1.00 0.88 O ATOM 414 CB ASP A 29 1.928 -0.091 -11.414 1.00 0.81 C ATOM 415 CG ASP A 29 1.976 -0.304 -12.925 1.00 1.68 C ATOM 416 OD1 ASP A 29 1.840 0.696 -13.663 1.00 2.55 O ATOM 417 OD2 ASP A 29 2.167 -1.477 -13.318 1.00 2.56 O ATOM 0 H ASP A 29 -0.223 1.197 -11.451 1.00 0.66 H new ATOM 0 HA ASP A 29 0.456 -1.605 -11.172 1.00 0.59 H new ATOM 0 HB2 ASP A 29 2.043 0.971 -11.195 1.00 0.81 H new ATOM 0 HB3 ASP A 29 2.769 -0.606 -10.950 1.00 0.81 H new ATOM 422 N VAL A 30 0.011 -1.505 -8.654 1.00 0.56 N ATOM 423 CA VAL A 30 -0.117 -1.591 -7.211 1.00 0.67 C ATOM 424 C VAL A 30 0.262 -3.003 -6.787 1.00 0.77 C ATOM 425 O VAL A 30 0.805 -3.783 -7.575 1.00 1.07 O ATOM 426 CB VAL A 30 -1.534 -1.147 -6.777 1.00 0.73 C ATOM 427 CG1 VAL A 30 -1.764 0.331 -7.113 1.00 0.73 C ATOM 428 CG2 VAL A 30 -2.642 -1.996 -7.405 1.00 0.78 C ATOM 0 H VAL A 30 -0.515 -2.225 -9.148 1.00 0.56 H new ATOM 0 HA VAL A 30 0.562 -0.909 -6.700 1.00 0.67 H new ATOM 0 HB VAL A 30 -1.584 -1.292 -5.698 1.00 0.73 H new ATOM 0 HG11 VAL A 30 -2.766 0.624 -6.800 1.00 0.73 H new ATOM 0 HG12 VAL A 30 -1.028 0.942 -6.590 1.00 0.73 H new ATOM 0 HG13 VAL A 30 -1.662 0.480 -8.188 1.00 0.73 H new ATOM 0 HG21 VAL A 30 -3.613 -1.637 -7.064 1.00 0.78 H new ATOM 0 HG22 VAL A 30 -2.588 -1.919 -8.491 1.00 0.78 H new ATOM 0 HG23 VAL A 30 -2.515 -3.037 -7.108 1.00 0.78 H new ATOM 438 N ARG A 31 0.001 -3.337 -5.528 1.00 0.64 N ATOM 439 CA ARG A 31 0.170 -4.666 -4.985 1.00 0.63 C ATOM 440 C ARG A 31 -0.880 -4.844 -3.894 1.00 0.63 C ATOM 441 O ARG A 31 -1.535 -3.882 -3.488 1.00 0.70 O ATOM 442 CB ARG A 31 1.601 -4.817 -4.433 1.00 0.70 C ATOM 443 CG ARG A 31 2.523 -5.600 -5.372 1.00 0.97 C ATOM 444 CD ARG A 31 2.218 -7.098 -5.305 1.00 1.42 C ATOM 445 NE ARG A 31 2.644 -7.784 -6.531 1.00 2.41 N ATOM 446 CZ ARG A 31 2.430 -9.080 -6.786 1.00 3.29 C ATOM 447 NH1 ARG A 31 2.646 -9.560 -8.011 1.00 4.60 N ATOM 448 NH2 ARG A 31 1.993 -9.889 -5.818 1.00 3.37 N ATOM 0 H ARG A 31 -0.344 -2.665 -4.842 1.00 0.64 H new ATOM 0 HA ARG A 31 0.036 -5.434 -5.746 1.00 0.63 H new ATOM 0 HB2 ARG A 31 2.024 -3.828 -4.259 1.00 0.70 H new ATOM 0 HB3 ARG A 31 1.561 -5.321 -3.467 1.00 0.70 H new ATOM 0 HG2 ARG A 31 2.397 -5.244 -6.394 1.00 0.97 H new ATOM 0 HG3 ARG A 31 3.563 -5.423 -5.099 1.00 0.97 H new ATOM 0 HD2 ARG A 31 2.725 -7.536 -4.445 1.00 1.42 H new ATOM 0 HD3 ARG A 31 1.149 -7.247 -5.155 1.00 1.42 H new ATOM 0 HE ARG A 31 3.136 -7.236 -7.236 1.00 2.41 H new ATOM 0 HH11 ARG A 31 2.974 -8.940 -8.751 1.00 4.60 H new ATOM 0 HH12 ARG A 31 2.484 -10.548 -8.208 1.00 4.60 H new ATOM 0 HH21 ARG A 31 1.822 -9.519 -4.883 1.00 3.37 H new ATOM 0 HH22 ARG A 31 1.830 -10.877 -6.014 1.00 3.37 H new ATOM 462 N ARG A 32 -1.024 -6.075 -3.406 1.00 0.70 N ATOM 463 CA ARG A 32 -1.949 -6.426 -2.345 1.00 0.74 C ATOM 464 C ARG A 32 -1.129 -7.108 -1.259 1.00 0.73 C ATOM 465 O ARG A 32 -0.207 -7.856 -1.573 1.00 0.93 O ATOM 466 CB ARG A 32 -3.053 -7.340 -2.912 1.00 0.88 C ATOM 467 CG ARG A 32 -3.877 -8.064 -1.836 1.00 1.54 C ATOM 468 CD ARG A 32 -4.635 -7.100 -0.917 1.00 0.73 C ATOM 469 NE ARG A 32 -5.980 -6.790 -1.428 1.00 1.27 N ATOM 470 CZ ARG A 32 -7.066 -7.556 -1.248 1.00 1.69 C ATOM 471 NH1 ARG A 32 -8.240 -7.186 -1.760 1.00 2.19 N ATOM 472 NH2 ARG A 32 -6.979 -8.693 -0.556 1.00 2.67 N ATOM 0 H ARG A 32 -0.485 -6.870 -3.750 1.00 0.70 H new ATOM 0 HA ARG A 32 -2.451 -5.555 -1.924 1.00 0.74 H new ATOM 0 HB2 ARG A 32 -3.724 -6.742 -3.529 1.00 0.88 H new ATOM 0 HB3 ARG A 32 -2.596 -8.082 -3.566 1.00 0.88 H new ATOM 0 HG2 ARG A 32 -4.589 -8.733 -2.320 1.00 1.54 H new ATOM 0 HG3 ARG A 32 -3.214 -8.686 -1.235 1.00 1.54 H new ATOM 0 HD2 ARG A 32 -4.718 -7.538 0.078 1.00 0.73 H new ATOM 0 HD3 ARG A 32 -4.066 -6.176 -0.812 1.00 0.73 H new ATOM 0 HE ARG A 32 -6.095 -5.927 -1.959 1.00 1.27 H new ATOM 0 HH11 ARG A 32 -8.314 -6.318 -2.291 1.00 2.19 H new ATOM 0 HH12 ARG A 32 -9.064 -7.771 -1.621 1.00 2.19 H new ATOM 0 HH21 ARG A 32 -6.084 -8.983 -0.161 1.00 2.67 H new ATOM 0 HH22 ARG A 32 -7.807 -9.273 -0.421 1.00 2.67 H new ATOM 486 N LEU A 33 -1.481 -6.845 -0.001 1.00 0.63 N ATOM 487 CA LEU A 33 -0.859 -7.389 1.192 1.00 0.57 C ATOM 488 C LEU A 33 -1.966 -8.038 2.022 1.00 0.56 C ATOM 489 O LEU A 33 -3.142 -7.765 1.773 1.00 0.66 O ATOM 490 CB LEU A 33 -0.107 -6.291 1.973 1.00 0.53 C ATOM 491 CG LEU A 33 -0.511 -4.841 1.667 1.00 0.62 C ATOM 492 CD1 LEU A 33 -0.090 -3.962 2.845 1.00 0.70 C ATOM 493 CD2 LEU A 33 0.182 -4.289 0.412 1.00 0.90 C ATOM 0 H LEU A 33 -2.250 -6.212 0.218 1.00 0.63 H new ATOM 0 HA LEU A 33 -0.108 -8.136 0.936 1.00 0.57 H new ATOM 0 HB2 LEU A 33 -0.252 -6.469 3.039 1.00 0.53 H new ATOM 0 HB3 LEU A 33 0.959 -6.399 1.774 1.00 0.53 H new ATOM 0 HG LEU A 33 -1.588 -4.830 1.501 1.00 0.62 H new ATOM 0 HD11 LEU A 33 -0.369 -2.928 2.645 1.00 0.70 H new ATOM 0 HD12 LEU A 33 -0.590 -4.304 3.751 1.00 0.70 H new ATOM 0 HD13 LEU A 33 0.990 -4.027 2.980 1.00 0.70 H new ATOM 0 HD21 LEU A 33 -0.139 -3.261 0.241 1.00 0.90 H new ATOM 0 HD22 LEU A 33 1.263 -4.313 0.553 1.00 0.90 H new ATOM 0 HD23 LEU A 33 -0.085 -4.900 -0.450 1.00 0.90 H new ATOM 505 N PRO A 34 -1.625 -8.907 2.986 1.00 0.49 N ATOM 506 CA PRO A 34 -2.600 -9.790 3.605 1.00 0.58 C ATOM 507 C PRO A 34 -3.711 -9.016 4.308 1.00 0.73 C ATOM 508 O PRO A 34 -4.871 -9.404 4.212 1.00 1.00 O ATOM 509 CB PRO A 34 -1.821 -10.724 4.534 1.00 0.57 C ATOM 510 CG PRO A 34 -0.453 -10.066 4.708 1.00 0.51 C ATOM 511 CD PRO A 34 -0.286 -9.152 3.497 1.00 0.46 C ATOM 0 HA PRO A 34 -3.127 -10.379 2.855 1.00 0.58 H new ATOM 0 HB2 PRO A 34 -2.328 -10.839 5.492 1.00 0.57 H new ATOM 0 HB3 PRO A 34 -1.727 -11.720 4.102 1.00 0.57 H new ATOM 0 HG2 PRO A 34 -0.405 -9.499 5.638 1.00 0.51 H new ATOM 0 HG3 PRO A 34 0.340 -10.813 4.749 1.00 0.51 H new ATOM 0 HD2 PRO A 34 0.200 -8.218 3.778 1.00 0.46 H new ATOM 0 HD3 PRO A 34 0.340 -9.621 2.738 1.00 0.46 H new ATOM 519 N CYS A 35 -3.399 -7.888 4.953 1.00 0.71 N ATOM 520 CA CYS A 35 -4.406 -7.076 5.625 1.00 0.98 C ATOM 521 C CYS A 35 -5.159 -6.161 4.639 1.00 0.94 C ATOM 522 O CYS A 35 -5.568 -5.065 5.019 1.00 1.28 O ATOM 523 CB CYS A 35 -3.707 -6.257 6.718 1.00 1.21 C ATOM 524 SG CYS A 35 -2.436 -5.171 6.016 1.00 1.90 S ATOM 0 H CYS A 35 -2.451 -7.519 5.021 1.00 0.71 H new ATOM 0 HA CYS A 35 -5.158 -7.728 6.069 1.00 0.98 H new ATOM 0 HB2 CYS A 35 -4.444 -5.659 7.254 1.00 1.21 H new ATOM 0 HB3 CYS A 35 -3.252 -6.930 7.445 1.00 1.21 H new ATOM 0 HG CYS A 35 -2.107 -4.267 6.890 1.00 1.90 H new ATOM 529 N MET A 36 -5.391 -6.614 3.399 1.00 0.88 N ATOM 530 CA MET A 36 -6.253 -6.000 2.391 1.00 1.01 C ATOM 531 C MET A 36 -6.045 -4.494 2.248 1.00 0.83 C ATOM 532 O MET A 36 -6.995 -3.736 2.068 1.00 1.05 O ATOM 533 CB MET A 36 -7.723 -6.397 2.619 1.00 1.41 C ATOM 534 CG MET A 36 -8.254 -5.988 3.996 1.00 1.83 C ATOM 535 SD MET A 36 -10.020 -6.295 4.236 1.00 2.56 S ATOM 536 CE MET A 36 -10.096 -6.012 6.024 1.00 3.90 C ATOM 0 H MET A 36 -4.954 -7.470 3.057 1.00 0.88 H new ATOM 0 HA MET A 36 -5.955 -6.401 1.422 1.00 1.01 H new ATOM 0 HB2 MET A 36 -8.340 -5.936 1.848 1.00 1.41 H new ATOM 0 HB3 MET A 36 -7.823 -7.476 2.505 1.00 1.41 H new ATOM 0 HG2 MET A 36 -7.696 -6.527 4.762 1.00 1.83 H new ATOM 0 HG3 MET A 36 -8.058 -4.926 4.147 1.00 1.83 H new ATOM 0 HE1 MET A 36 -11.119 -6.155 6.372 1.00 3.90 H new ATOM 0 HE2 MET A 36 -9.438 -6.717 6.532 1.00 3.90 H new ATOM 0 HE3 MET A 36 -9.777 -4.994 6.245 1.00 3.90 H new ATOM 546 N HIS A 37 -4.784 -4.061 2.238 1.00 0.70 N ATOM 547 CA HIS A 37 -4.446 -2.651 2.145 1.00 0.56 C ATOM 548 C HIS A 37 -3.627 -2.437 0.863 1.00 0.71 C ATOM 549 O HIS A 37 -2.406 -2.541 0.890 1.00 1.71 O ATOM 550 CB HIS A 37 -3.750 -2.215 3.460 1.00 0.64 C ATOM 551 CG HIS A 37 -4.691 -2.034 4.648 1.00 1.18 C ATOM 552 ND1 HIS A 37 -4.469 -2.358 6.008 1.00 1.35 N ATOM 553 CD2 HIS A 37 -5.930 -1.462 4.542 1.00 1.80 C ATOM 554 CE1 HIS A 37 -5.594 -2.007 6.647 1.00 2.08 C ATOM 555 NE2 HIS A 37 -6.482 -1.456 5.800 1.00 2.36 N ATOM 0 H HIS A 37 -3.975 -4.680 2.294 1.00 0.70 H new ATOM 0 HA HIS A 37 -5.322 -2.008 2.054 1.00 0.56 H new ATOM 0 HB2 HIS A 37 -2.996 -2.958 3.720 1.00 0.64 H new ATOM 0 HB3 HIS A 37 -3.224 -1.277 3.283 1.00 0.64 H new ATOM 0 HD1 HIS A 37 -3.630 -2.771 6.416 1.00 1.35 H new ATOM 0 HD2 HIS A 37 -6.388 -1.086 3.639 1.00 1.80 H new ATOM 0 HE1 HIS A 37 -5.765 -2.148 7.704 1.00 2.08 H new ATOM 563 N LEU A 38 -4.293 -2.216 -0.285 1.00 0.80 N ATOM 564 CA LEU A 38 -3.605 -2.075 -1.576 1.00 0.83 C ATOM 565 C LEU A 38 -2.749 -0.815 -1.598 1.00 0.67 C ATOM 566 O LEU A 38 -3.219 0.227 -1.156 1.00 0.74 O ATOM 567 CB LEU A 38 -4.565 -2.065 -2.789 1.00 1.29 C ATOM 568 CG LEU A 38 -5.319 -0.751 -3.104 1.00 0.93 C ATOM 569 CD1 LEU A 38 -5.863 -0.802 -4.533 1.00 1.44 C ATOM 570 CD2 LEU A 38 -6.486 -0.511 -2.144 1.00 2.33 C ATOM 0 H LEU A 38 -5.308 -2.132 -0.342 1.00 0.80 H new ATOM 0 HA LEU A 38 -2.974 -2.959 -1.672 1.00 0.83 H new ATOM 0 HB2 LEU A 38 -3.990 -2.341 -3.673 1.00 1.29 H new ATOM 0 HB3 LEU A 38 -5.307 -2.848 -2.635 1.00 1.29 H new ATOM 0 HG LEU A 38 -4.608 0.067 -2.988 1.00 0.93 H new ATOM 0 HD11 LEU A 38 -6.394 0.124 -4.753 1.00 1.44 H new ATOM 0 HD12 LEU A 38 -5.036 -0.922 -5.233 1.00 1.44 H new ATOM 0 HD13 LEU A 38 -6.547 -1.645 -4.632 1.00 1.44 H new ATOM 0 HD21 LEU A 38 -6.985 0.423 -2.404 1.00 2.33 H new ATOM 0 HD22 LEU A 38 -7.195 -1.335 -2.220 1.00 2.33 H new ATOM 0 HD23 LEU A 38 -6.110 -0.449 -1.123 1.00 2.33 H new ATOM 582 N PHE A 39 -1.539 -0.892 -2.162 1.00 0.59 N ATOM 583 CA PHE A 39 -0.596 0.224 -2.236 1.00 0.53 C ATOM 584 C PHE A 39 0.183 0.150 -3.556 1.00 0.57 C ATOM 585 O PHE A 39 0.267 -0.927 -4.138 1.00 0.81 O ATOM 586 CB PHE A 39 0.363 0.141 -1.031 1.00 0.54 C ATOM 587 CG PHE A 39 -0.249 0.360 0.351 1.00 0.69 C ATOM 588 CD1 PHE A 39 -1.303 1.271 0.532 1.00 2.13 C ATOM 589 CD2 PHE A 39 0.202 -0.376 1.463 1.00 1.37 C ATOM 590 CE1 PHE A 39 -1.967 1.382 1.762 1.00 2.43 C ATOM 591 CE2 PHE A 39 -0.419 -0.224 2.718 1.00 1.38 C ATOM 592 CZ PHE A 39 -1.517 0.638 2.860 1.00 1.34 C ATOM 0 H PHE A 39 -1.183 -1.748 -2.587 1.00 0.59 H new ATOM 0 HA PHE A 39 -1.129 1.174 -2.205 1.00 0.53 H new ATOM 0 HB2 PHE A 39 0.837 -0.840 -1.041 1.00 0.54 H new ATOM 0 HB3 PHE A 39 1.153 0.878 -1.174 1.00 0.54 H new ATOM 0 HD1 PHE A 39 -1.608 1.898 -0.293 1.00 2.13 H new ATOM 0 HD2 PHE A 39 1.029 -1.061 1.353 1.00 1.37 H new ATOM 0 HE1 PHE A 39 -2.820 2.037 1.862 1.00 2.43 H new ATOM 0 HE2 PHE A 39 -0.049 -0.772 3.572 1.00 1.38 H new ATOM 0 HZ PHE A 39 -2.014 0.728 3.814 1.00 1.34 H new ATOM 602 N HIS A 40 0.755 1.268 -4.036 1.00 0.50 N ATOM 603 CA HIS A 40 1.587 1.282 -5.251 1.00 0.51 C ATOM 604 C HIS A 40 2.662 0.220 -5.172 1.00 0.49 C ATOM 605 O HIS A 40 3.180 -0.021 -4.091 1.00 0.54 O ATOM 606 CB HIS A 40 2.369 2.586 -5.404 1.00 0.52 C ATOM 607 CG HIS A 40 1.586 3.754 -5.891 1.00 0.48 C ATOM 608 ND1 HIS A 40 1.370 4.925 -5.181 1.00 0.51 N ATOM 609 CD2 HIS A 40 1.040 3.858 -7.125 1.00 0.54 C ATOM 610 CE1 HIS A 40 0.653 5.718 -5.994 1.00 0.62 C ATOM 611 NE2 HIS A 40 0.442 5.094 -7.169 1.00 0.58 N ATOM 0 H HIS A 40 0.654 2.182 -3.595 1.00 0.50 H new ATOM 0 HA HIS A 40 0.890 1.131 -6.075 1.00 0.51 H new ATOM 0 HB2 HIS A 40 2.806 2.842 -4.439 1.00 0.52 H new ATOM 0 HB3 HIS A 40 3.196 2.414 -6.093 1.00 0.52 H new ATOM 0 HD1 HIS A 40 1.690 5.140 -4.236 1.00 0.51 H new ATOM 0 HD2 HIS A 40 1.069 3.121 -7.913 1.00 0.54 H new ATOM 0 HE1 HIS A 40 0.299 6.707 -5.743 1.00 0.62 H new ATOM 0 HE2 HIS A 40 -0.076 5.476 -7.960 1.00 0.58 H new ATOM 619 N GLN A 41 3.094 -0.298 -6.318 1.00 0.52 N ATOM 620 CA GLN A 41 4.234 -1.185 -6.388 1.00 0.55 C ATOM 621 C GLN A 41 5.470 -0.453 -5.868 1.00 0.59 C ATOM 622 O GLN A 41 6.074 -0.902 -4.907 1.00 1.19 O ATOM 623 CB GLN A 41 4.375 -1.713 -7.821 1.00 0.74 C ATOM 624 CG GLN A 41 5.231 -2.988 -7.851 1.00 1.45 C ATOM 625 CD GLN A 41 4.834 -3.925 -8.991 1.00 1.43 C ATOM 626 OE1 GLN A 41 5.659 -4.321 -9.804 1.00 1.87 O ATOM 627 NE2 GLN A 41 3.567 -4.328 -9.073 1.00 1.42 N ATOM 0 H GLN A 41 2.658 -0.110 -7.221 1.00 0.52 H new ATOM 0 HA GLN A 41 4.102 -2.059 -5.751 1.00 0.55 H new ATOM 0 HB2 GLN A 41 3.389 -1.922 -8.235 1.00 0.74 H new ATOM 0 HB3 GLN A 41 4.830 -0.949 -8.452 1.00 0.74 H new ATOM 0 HG2 GLN A 41 6.281 -2.716 -7.956 1.00 1.45 H new ATOM 0 HG3 GLN A 41 5.131 -3.513 -6.901 1.00 1.45 H new ATOM 0 HE21 GLN A 41 2.881 -3.997 -8.394 1.00 1.42 H new ATOM 0 HE22 GLN A 41 3.282 -4.968 -9.814 1.00 1.42 H new ATOM 636 N VAL A 42 5.806 0.712 -6.429 1.00 0.60 N ATOM 637 CA VAL A 42 6.995 1.464 -6.024 1.00 0.56 C ATOM 638 C VAL A 42 6.953 1.806 -4.528 1.00 0.49 C ATOM 639 O VAL A 42 7.904 1.517 -3.800 1.00 0.52 O ATOM 640 CB VAL A 42 7.145 2.723 -6.899 1.00 0.61 C ATOM 641 CG1 VAL A 42 8.421 3.508 -6.569 1.00 0.83 C ATOM 642 CG2 VAL A 42 7.207 2.342 -8.386 1.00 0.75 C ATOM 0 H VAL A 42 5.266 1.157 -7.171 1.00 0.60 H new ATOM 0 HA VAL A 42 7.875 0.840 -6.178 1.00 0.56 H new ATOM 0 HB VAL A 42 6.274 3.345 -6.691 1.00 0.61 H new ATOM 0 HG11 VAL A 42 8.484 4.387 -7.211 1.00 0.83 H new ATOM 0 HG12 VAL A 42 8.395 3.822 -5.525 1.00 0.83 H new ATOM 0 HG13 VAL A 42 9.292 2.874 -6.736 1.00 0.83 H new ATOM 0 HG21 VAL A 42 7.313 3.244 -8.989 1.00 0.75 H new ATOM 0 HG22 VAL A 42 8.062 1.688 -8.559 1.00 0.75 H new ATOM 0 HG23 VAL A 42 6.290 1.823 -8.667 1.00 0.75 H new ATOM 652 N CYS A 43 5.872 2.435 -4.054 1.00 0.46 N ATOM 653 CA CYS A 43 5.798 2.855 -2.659 1.00 0.45 C ATOM 654 C CYS A 43 5.928 1.635 -1.751 1.00 0.43 C ATOM 655 O CYS A 43 6.642 1.673 -0.753 1.00 0.43 O ATOM 656 CB CYS A 43 4.443 3.501 -2.361 1.00 0.44 C ATOM 657 SG CYS A 43 4.126 4.946 -3.402 1.00 0.52 S ATOM 0 H CYS A 43 5.048 2.660 -4.611 1.00 0.46 H new ATOM 0 HA CYS A 43 6.602 3.569 -2.480 1.00 0.45 H new ATOM 0 HB2 CYS A 43 3.652 2.767 -2.512 1.00 0.44 H new ATOM 0 HB3 CYS A 43 4.407 3.797 -1.312 1.00 0.44 H new ATOM 662 N VAL A 44 5.171 0.578 -2.045 1.00 0.43 N ATOM 663 CA VAL A 44 5.064 -0.561 -1.158 1.00 0.41 C ATOM 664 C VAL A 44 6.272 -1.478 -1.264 1.00 0.34 C ATOM 665 O VAL A 44 6.515 -2.265 -0.360 1.00 0.35 O ATOM 666 CB VAL A 44 3.750 -1.303 -1.379 1.00 0.54 C ATOM 667 CG1 VAL A 44 3.837 -2.383 -2.445 1.00 0.52 C ATOM 668 CG2 VAL A 44 3.334 -1.968 -0.075 1.00 0.75 C ATOM 0 H VAL A 44 4.622 0.495 -2.900 1.00 0.43 H new ATOM 0 HA VAL A 44 5.055 -0.186 -0.134 1.00 0.41 H new ATOM 0 HB VAL A 44 3.026 -0.561 -1.716 1.00 0.54 H new ATOM 0 HG11 VAL A 44 2.867 -2.870 -2.550 1.00 0.52 H new ATOM 0 HG12 VAL A 44 4.122 -1.933 -3.396 1.00 0.52 H new ATOM 0 HG13 VAL A 44 4.584 -3.122 -2.155 1.00 0.52 H new ATOM 0 HG21 VAL A 44 2.395 -2.502 -0.222 1.00 0.75 H new ATOM 0 HG22 VAL A 44 4.106 -2.671 0.237 1.00 0.75 H new ATOM 0 HG23 VAL A 44 3.203 -1.208 0.695 1.00 0.75 H new ATOM 678 N ASP A 45 7.038 -1.372 -2.343 1.00 0.36 N ATOM 679 CA ASP A 45 8.330 -2.022 -2.458 1.00 0.42 C ATOM 680 C ASP A 45 9.179 -1.440 -1.340 1.00 0.43 C ATOM 681 O ASP A 45 9.570 -2.142 -0.413 1.00 0.51 O ATOM 682 CB ASP A 45 8.987 -1.775 -3.830 1.00 0.52 C ATOM 683 CG ASP A 45 8.476 -2.697 -4.939 1.00 1.82 C ATOM 684 OD1 ASP A 45 8.038 -3.821 -4.605 1.00 2.90 O ATOM 685 OD2 ASP A 45 8.578 -2.283 -6.117 1.00 3.05 O ATOM 0 H ASP A 45 6.775 -0.829 -3.165 1.00 0.36 H new ATOM 0 HA ASP A 45 8.227 -3.104 -2.376 1.00 0.42 H new ATOM 0 HB2 ASP A 45 8.813 -0.740 -4.123 1.00 0.52 H new ATOM 0 HB3 ASP A 45 10.065 -1.903 -3.733 1.00 0.52 H new ATOM 690 N GLN A 46 9.406 -0.126 -1.374 1.00 0.41 N ATOM 691 CA GLN A 46 10.193 0.539 -0.344 1.00 0.51 C ATOM 692 C GLN A 46 9.578 0.373 1.043 1.00 0.50 C ATOM 693 O GLN A 46 10.303 0.323 2.031 1.00 0.59 O ATOM 694 CB GLN A 46 10.359 2.023 -0.702 1.00 0.60 C ATOM 695 CG GLN A 46 11.278 2.231 -1.915 1.00 0.68 C ATOM 696 CD GLN A 46 12.755 2.221 -1.529 1.00 1.23 C ATOM 697 OE1 GLN A 46 13.164 1.557 -0.585 1.00 2.38 O ATOM 698 NE2 GLN A 46 13.588 2.970 -2.243 1.00 1.85 N ATOM 0 H GLN A 46 9.055 0.495 -2.104 1.00 0.41 H new ATOM 0 HA GLN A 46 11.175 0.067 -0.307 1.00 0.51 H new ATOM 0 HB2 GLN A 46 9.381 2.455 -0.912 1.00 0.60 H new ATOM 0 HB3 GLN A 46 10.767 2.558 0.156 1.00 0.60 H new ATOM 0 HG2 GLN A 46 11.091 1.447 -2.649 1.00 0.68 H new ATOM 0 HG3 GLN A 46 11.036 3.180 -2.393 1.00 0.68 H new ATOM 0 HE21 GLN A 46 13.236 3.519 -3.027 1.00 1.85 H new ATOM 0 HE22 GLN A 46 14.580 2.996 -2.007 1.00 1.85 H new ATOM 707 N ALA A 47 8.257 0.266 1.146 1.00 0.43 N ATOM 708 CA ALA A 47 7.621 0.017 2.423 1.00 0.48 C ATOM 709 C ALA A 47 8.066 -1.334 2.973 1.00 0.49 C ATOM 710 O ALA A 47 8.689 -1.378 4.024 1.00 0.55 O ATOM 711 CB ALA A 47 6.109 0.082 2.259 1.00 0.49 C ATOM 0 H ALA A 47 7.613 0.348 0.360 1.00 0.43 H new ATOM 0 HA ALA A 47 7.920 0.782 3.140 1.00 0.48 H new ATOM 0 HB1 ALA A 47 5.630 -0.105 3.220 1.00 0.49 H new ATOM 0 HB2 ALA A 47 5.824 1.070 1.898 1.00 0.49 H new ATOM 0 HB3 ALA A 47 5.788 -0.672 1.541 1.00 0.49 H new ATOM 717 N LEU A 48 7.763 -2.421 2.262 1.00 0.47 N ATOM 718 CA LEU A 48 8.046 -3.800 2.625 1.00 0.52 C ATOM 719 C LEU A 48 9.525 -3.977 2.950 1.00 0.58 C ATOM 720 O LEU A 48 9.852 -4.523 4.002 1.00 0.65 O ATOM 721 CB LEU A 48 7.560 -4.711 1.483 1.00 0.55 C ATOM 722 CG LEU A 48 7.640 -6.221 1.774 1.00 0.63 C ATOM 723 CD1 LEU A 48 6.703 -6.959 0.810 1.00 0.85 C ATOM 724 CD2 LEU A 48 9.051 -6.792 1.597 1.00 0.90 C ATOM 0 H LEU A 48 7.285 -2.352 1.364 1.00 0.47 H new ATOM 0 HA LEU A 48 7.510 -4.081 3.532 1.00 0.52 H new ATOM 0 HB2 LEU A 48 6.526 -4.456 1.250 1.00 0.55 H new ATOM 0 HB3 LEU A 48 8.150 -4.497 0.592 1.00 0.55 H new ATOM 0 HG LEU A 48 7.352 -6.363 2.816 1.00 0.63 H new ATOM 0 HD11 LEU A 48 6.750 -8.030 1.006 1.00 0.85 H new ATOM 0 HD12 LEU A 48 5.681 -6.608 0.956 1.00 0.85 H new ATOM 0 HD13 LEU A 48 7.011 -6.764 -0.217 1.00 0.85 H new ATOM 0 HD21 LEU A 48 9.042 -7.860 1.816 1.00 0.90 H new ATOM 0 HD22 LEU A 48 9.381 -6.636 0.570 1.00 0.90 H new ATOM 0 HD23 LEU A 48 9.736 -6.287 2.279 1.00 0.90 H new ATOM 736 N ILE A 49 10.430 -3.521 2.078 1.00 0.59 N ATOM 737 CA ILE A 49 11.858 -3.638 2.347 1.00 0.70 C ATOM 738 C ILE A 49 12.238 -2.865 3.608 1.00 0.74 C ATOM 739 O ILE A 49 13.111 -3.305 4.352 1.00 0.84 O ATOM 740 CB ILE A 49 12.726 -3.241 1.137 1.00 0.74 C ATOM 741 CG1 ILE A 49 12.837 -1.729 0.898 1.00 0.71 C ATOM 742 CG2 ILE A 49 12.296 -3.996 -0.129 1.00 0.74 C ATOM 743 CD1 ILE A 49 14.052 -1.103 1.596 1.00 0.84 C ATOM 0 H ILE A 49 10.198 -3.073 1.191 1.00 0.59 H new ATOM 0 HA ILE A 49 12.067 -4.693 2.527 1.00 0.70 H new ATOM 0 HB ILE A 49 13.739 -3.551 1.393 1.00 0.74 H new ATOM 0 HG12 ILE A 49 12.902 -1.539 -0.173 1.00 0.71 H new ATOM 0 HG13 ILE A 49 11.929 -1.242 1.254 1.00 0.71 H new ATOM 0 HG21 ILE A 49 12.927 -3.694 -0.965 1.00 0.74 H new ATOM 0 HG22 ILE A 49 12.399 -5.069 0.034 1.00 0.74 H new ATOM 0 HG23 ILE A 49 11.256 -3.762 -0.357 1.00 0.74 H new ATOM 0 HD11 ILE A 49 14.078 -0.033 1.391 1.00 0.84 H new ATOM 0 HD12 ILE A 49 13.977 -1.265 2.671 1.00 0.84 H new ATOM 0 HD13 ILE A 49 14.965 -1.566 1.222 1.00 0.84 H new ATOM 755 N THR A 50 11.611 -1.711 3.856 1.00 0.70 N ATOM 756 CA THR A 50 11.898 -0.950 5.060 1.00 0.76 C ATOM 757 C THR A 50 11.379 -1.705 6.284 1.00 0.83 C ATOM 758 O THR A 50 11.993 -1.677 7.349 1.00 1.07 O ATOM 759 CB THR A 50 11.307 0.464 4.952 1.00 0.75 C ATOM 760 OG1 THR A 50 12.066 1.192 4.013 1.00 0.71 O ATOM 761 CG2 THR A 50 11.352 1.242 6.268 1.00 0.87 C ATOM 0 H THR A 50 10.911 -1.293 3.243 1.00 0.70 H new ATOM 0 HA THR A 50 12.976 -0.836 5.175 1.00 0.76 H new ATOM 0 HB THR A 50 10.263 0.349 4.662 1.00 0.75 H new ATOM 0 HG1 THR A 50 11.664 1.098 3.124 1.00 0.71 H new ATOM 0 HG21 THR A 50 10.919 2.231 6.121 1.00 0.87 H new ATOM 0 HG22 THR A 50 10.782 0.706 7.027 1.00 0.87 H new ATOM 0 HG23 THR A 50 12.387 1.344 6.595 1.00 0.87 H new ATOM 769 N ASN A 51 10.218 -2.348 6.163 1.00 0.69 N ATOM 770 CA ASN A 51 9.590 -3.091 7.231 1.00 0.84 C ATOM 771 C ASN A 51 8.506 -3.967 6.620 1.00 0.64 C ATOM 772 O ASN A 51 7.602 -3.462 5.957 1.00 0.62 O ATOM 773 CB ASN A 51 8.963 -2.126 8.247 1.00 1.11 C ATOM 774 CG ASN A 51 9.209 -2.641 9.651 1.00 1.64 C ATOM 775 OD1 ASN A 51 9.071 -3.830 9.917 1.00 2.27 O ATOM 776 ND2 ASN A 51 9.602 -1.765 10.566 1.00 2.75 N ATOM 0 H ASN A 51 9.683 -2.361 5.295 1.00 0.69 H new ATOM 0 HA ASN A 51 10.330 -3.703 7.747 1.00 0.84 H new ATOM 0 HB2 ASN A 51 9.393 -1.131 8.133 1.00 1.11 H new ATOM 0 HB3 ASN A 51 7.892 -2.034 8.064 1.00 1.11 H new ATOM 0 HD21 ASN A 51 9.798 -2.075 11.518 1.00 2.75 H new ATOM 0 HD22 ASN A 51 9.709 -0.781 10.318 1.00 2.75 H new ATOM 783 N LYS A 52 8.537 -5.275 6.863 1.00 0.66 N ATOM 784 CA LYS A 52 7.540 -6.185 6.309 1.00 0.52 C ATOM 785 C LYS A 52 6.272 -6.200 7.152 1.00 0.52 C ATOM 786 O LYS A 52 5.712 -7.251 7.435 1.00 1.28 O ATOM 787 CB LYS A 52 8.167 -7.556 6.131 1.00 0.67 C ATOM 788 CG LYS A 52 8.461 -8.262 7.454 1.00 2.06 C ATOM 789 CD LYS A 52 9.509 -9.323 7.172 1.00 1.87 C ATOM 790 CE LYS A 52 9.288 -10.521 8.102 1.00 3.33 C ATOM 791 NZ LYS A 52 10.050 -11.703 7.652 1.00 3.82 N ATOM 0 H LYS A 52 9.244 -5.729 7.442 1.00 0.66 H new ATOM 0 HA LYS A 52 7.223 -5.837 5.326 1.00 0.52 H new ATOM 0 HB2 LYS A 52 7.500 -8.179 5.535 1.00 0.67 H new ATOM 0 HB3 LYS A 52 9.095 -7.453 5.568 1.00 0.67 H new ATOM 0 HG2 LYS A 52 8.823 -7.552 8.197 1.00 2.06 H new ATOM 0 HG3 LYS A 52 7.555 -8.714 7.859 1.00 2.06 H new ATOM 0 HD2 LYS A 52 9.449 -9.641 6.131 1.00 1.87 H new ATOM 0 HD3 LYS A 52 10.507 -8.912 7.322 1.00 1.87 H new ATOM 0 HE2 LYS A 52 9.590 -10.257 9.116 1.00 3.33 H new ATOM 0 HE3 LYS A 52 8.226 -10.764 8.138 1.00 3.33 H new ATOM 0 HZ1 LYS A 52 10.030 -12.432 8.394 1.00 3.82 H new ATOM 0 HZ2 LYS A 52 9.622 -12.082 6.783 1.00 3.82 H new ATOM 0 HZ3 LYS A 52 11.035 -11.429 7.462 1.00 3.82 H new ATOM 805 N LYS A 53 5.787 -5.034 7.563 1.00 0.66 N ATOM 806 CA LYS A 53 4.633 -4.931 8.433 1.00 0.63 C ATOM 807 C LYS A 53 3.804 -3.811 7.846 1.00 0.65 C ATOM 808 O LYS A 53 4.351 -2.767 7.496 1.00 0.90 O ATOM 809 CB LYS A 53 5.071 -4.620 9.870 1.00 0.90 C ATOM 810 CG LYS A 53 5.975 -5.725 10.453 1.00 1.90 C ATOM 811 CD LYS A 53 6.904 -5.200 11.550 1.00 2.29 C ATOM 812 CE LYS A 53 6.314 -5.345 12.946 1.00 3.39 C ATOM 813 NZ LYS A 53 7.237 -4.761 13.942 1.00 3.74 N ATOM 0 H LYS A 53 6.188 -4.134 7.299 1.00 0.66 H new ATOM 0 HA LYS A 53 4.065 -5.860 8.488 1.00 0.63 H new ATOM 0 HB2 LYS A 53 5.604 -3.669 9.888 1.00 0.90 H new ATOM 0 HB3 LYS A 53 4.189 -4.504 10.500 1.00 0.90 H new ATOM 0 HG2 LYS A 53 5.353 -6.523 10.858 1.00 1.90 H new ATOM 0 HG3 LYS A 53 6.573 -6.162 9.653 1.00 1.90 H new ATOM 0 HD2 LYS A 53 7.852 -5.737 11.504 1.00 2.29 H new ATOM 0 HD3 LYS A 53 7.123 -4.149 11.361 1.00 2.29 H new ATOM 0 HE2 LYS A 53 5.347 -4.845 12.996 1.00 3.39 H new ATOM 0 HE3 LYS A 53 6.141 -6.398 13.170 1.00 3.39 H new ATOM 0 HZ1 LYS A 53 6.830 -4.862 14.894 1.00 3.74 H new ATOM 0 HZ2 LYS A 53 8.150 -5.257 13.901 1.00 3.74 H new ATOM 0 HZ3 LYS A 53 7.381 -3.753 13.733 1.00 3.74 H new ATOM 827 N CYS A 54 2.509 -4.051 7.685 1.00 0.53 N ATOM 828 CA CYS A 54 1.635 -3.143 6.973 1.00 0.66 C ATOM 829 C CYS A 54 1.654 -1.783 7.687 1.00 0.88 C ATOM 830 O CYS A 54 1.332 -1.747 8.874 1.00 1.08 O ATOM 831 CB CYS A 54 0.236 -3.738 7.072 1.00 0.67 C ATOM 832 SG CYS A 54 -0.951 -2.694 6.184 1.00 0.95 S ATOM 0 H CYS A 54 2.040 -4.882 8.046 1.00 0.53 H new ATOM 0 HA CYS A 54 1.942 -3.008 5.936 1.00 0.66 H new ATOM 0 HB2 CYS A 54 0.230 -4.745 6.654 1.00 0.67 H new ATOM 0 HB3 CYS A 54 -0.057 -3.826 8.118 1.00 0.67 H new ATOM 0 HG CYS A 54 -1.910 -3.433 5.711 1.00 0.95 H new ATOM 837 N PRO A 55 1.981 -0.673 7.004 1.00 1.09 N ATOM 838 CA PRO A 55 2.019 0.657 7.598 1.00 1.46 C ATOM 839 C PRO A 55 0.600 1.232 7.723 1.00 2.13 C ATOM 840 O PRO A 55 0.252 2.221 7.088 1.00 3.76 O ATOM 841 CB PRO A 55 2.917 1.469 6.658 1.00 1.56 C ATOM 842 CG PRO A 55 2.628 0.848 5.292 1.00 1.65 C ATOM 843 CD PRO A 55 2.441 -0.630 5.626 1.00 1.23 C ATOM 0 HA PRO A 55 2.413 0.666 8.614 1.00 1.46 H new ATOM 0 HB2 PRO A 55 2.670 2.530 6.680 1.00 1.56 H new ATOM 0 HB3 PRO A 55 3.969 1.381 6.928 1.00 1.56 H new ATOM 0 HG2 PRO A 55 1.736 1.275 4.834 1.00 1.65 H new ATOM 0 HG3 PRO A 55 3.451 1.004 4.594 1.00 1.65 H new ATOM 0 HD2 PRO A 55 1.715 -1.092 4.957 1.00 1.23 H new ATOM 0 HD3 PRO A 55 3.376 -1.178 5.509 1.00 1.23 H new ATOM 851 N ILE A 56 -0.216 0.592 8.558 1.00 1.51 N ATOM 852 CA ILE A 56 -1.584 0.937 8.933 1.00 1.89 C ATOM 853 C ILE A 56 -1.813 0.254 10.269 1.00 1.35 C ATOM 854 O ILE A 56 -2.250 0.865 11.241 1.00 2.14 O ATOM 855 CB ILE A 56 -2.638 0.370 7.950 1.00 2.84 C ATOM 856 CG1 ILE A 56 -2.639 0.998 6.552 1.00 4.09 C ATOM 857 CG2 ILE A 56 -4.051 0.491 8.549 1.00 3.04 C ATOM 858 CD1 ILE A 56 -3.092 2.459 6.539 1.00 4.22 C ATOM 0 H ILE A 56 0.092 -0.257 9.031 1.00 1.51 H new ATOM 0 HA ILE A 56 -1.693 2.021 8.945 1.00 1.89 H new ATOM 0 HB ILE A 56 -2.348 -0.672 7.814 1.00 2.84 H new ATOM 0 HG12 ILE A 56 -1.635 0.934 6.133 1.00 4.09 H new ATOM 0 HG13 ILE A 56 -3.294 0.417 5.902 1.00 4.09 H new ATOM 0 HG21 ILE A 56 -4.780 0.088 7.846 1.00 3.04 H new ATOM 0 HG22 ILE A 56 -4.100 -0.069 9.483 1.00 3.04 H new ATOM 0 HG23 ILE A 56 -4.275 1.540 8.743 1.00 3.04 H new ATOM 0 HD11 ILE A 56 -3.068 2.838 5.517 1.00 4.22 H new ATOM 0 HD12 ILE A 56 -4.108 2.528 6.928 1.00 4.22 H new ATOM 0 HD13 ILE A 56 -2.423 3.053 7.162 1.00 4.22 H new ATOM 870 N CYS A 57 -1.571 -1.058 10.256 1.00 1.06 N ATOM 871 CA CYS A 57 -1.877 -1.967 11.327 1.00 0.96 C ATOM 872 C CYS A 57 -0.513 -2.450 11.854 1.00 1.10 C ATOM 873 O CYS A 57 0.405 -1.644 11.986 1.00 2.63 O ATOM 874 CB CYS A 57 -2.886 -3.006 10.772 1.00 1.30 C ATOM 875 SG CYS A 57 -2.496 -3.795 9.155 1.00 1.83 S ATOM 0 H CYS A 57 -1.137 -1.522 9.458 1.00 1.06 H new ATOM 0 HA CYS A 57 -2.391 -1.564 12.200 1.00 0.96 H new ATOM 0 HB2 CYS A 57 -2.996 -3.797 11.514 1.00 1.30 H new ATOM 0 HB3 CYS A 57 -3.856 -2.517 10.682 1.00 1.30 H new ATOM 0 HG CYS A 57 -1.966 -2.914 8.359 1.00 1.83 H new ATOM 880 N ARG A 58 -0.348 -3.726 12.204 1.00 1.20 N ATOM 881 CA ARG A 58 0.933 -4.228 12.712 1.00 1.01 C ATOM 882 C ARG A 58 1.087 -5.687 12.304 1.00 0.93 C ATOM 883 O ARG A 58 1.704 -6.474 13.018 1.00 1.38 O ATOM 884 CB ARG A 58 0.987 -4.074 14.244 1.00 1.21 C ATOM 885 CG ARG A 58 2.411 -4.190 14.823 1.00 1.38 C ATOM 886 CD ARG A 58 2.391 -4.986 16.135 1.00 2.26 C ATOM 887 NE ARG A 58 3.636 -4.835 16.908 1.00 2.66 N ATOM 888 CZ ARG A 58 3.953 -5.553 17.996 1.00 3.75 C ATOM 889 NH1 ARG A 58 5.070 -5.287 18.678 1.00 4.35 N ATOM 890 NH2 ARG A 58 3.152 -6.535 18.407 1.00 4.64 N ATOM 0 H ARG A 58 -1.083 -4.431 12.146 1.00 1.20 H new ATOM 0 HA ARG A 58 1.756 -3.652 12.288 1.00 1.01 H new ATOM 0 HB2 ARG A 58 0.569 -3.106 14.519 1.00 1.21 H new ATOM 0 HB3 ARG A 58 0.354 -4.835 14.700 1.00 1.21 H new ATOM 0 HG2 ARG A 58 3.065 -4.681 14.102 1.00 1.38 H new ATOM 0 HG3 ARG A 58 2.821 -3.196 15.000 1.00 1.38 H new ATOM 0 HD2 ARG A 58 1.548 -4.657 16.743 1.00 2.26 H new ATOM 0 HD3 ARG A 58 2.231 -6.041 15.913 1.00 2.26 H new ATOM 0 HE ARG A 58 4.306 -4.133 16.593 1.00 2.66 H new ATOM 0 HH11 ARG A 58 5.687 -4.535 18.372 1.00 4.35 H new ATOM 0 HH12 ARG A 58 5.306 -5.836 19.505 1.00 4.35 H new ATOM 0 HH21 ARG A 58 2.295 -6.743 17.894 1.00 4.64 H new ATOM 0 HH22 ARG A 58 3.396 -7.079 19.235 1.00 4.64 H new ATOM 904 N VAL A 59 0.481 -6.060 11.179 1.00 0.66 N ATOM 905 CA VAL A 59 0.454 -7.435 10.728 1.00 0.63 C ATOM 906 C VAL A 59 1.628 -7.603 9.777 1.00 0.53 C ATOM 907 O VAL A 59 1.926 -6.697 8.996 1.00 0.49 O ATOM 908 CB VAL A 59 -0.894 -7.737 10.057 1.00 0.65 C ATOM 909 CG1 VAL A 59 -1.069 -9.239 9.821 1.00 1.37 C ATOM 910 CG2 VAL A 59 -2.051 -7.251 10.943 1.00 1.28 C ATOM 0 H VAL A 59 -0.004 -5.411 10.559 1.00 0.66 H new ATOM 0 HA VAL A 59 0.549 -8.141 11.553 1.00 0.63 H new ATOM 0 HB VAL A 59 -0.905 -7.215 9.100 1.00 0.65 H new ATOM 0 HG11 VAL A 59 -2.032 -9.423 9.345 1.00 1.37 H new ATOM 0 HG12 VAL A 59 -0.270 -9.601 9.175 1.00 1.37 H new ATOM 0 HG13 VAL A 59 -1.030 -9.764 10.775 1.00 1.37 H new ATOM 0 HG21 VAL A 59 -3.000 -7.472 10.455 1.00 1.28 H new ATOM 0 HG22 VAL A 59 -2.011 -7.761 11.906 1.00 1.28 H new ATOM 0 HG23 VAL A 59 -1.964 -6.176 11.098 1.00 1.28 H new ATOM 920 N ASP A 60 2.314 -8.737 9.875 1.00 0.54 N ATOM 921 CA ASP A 60 3.410 -9.061 8.976 1.00 0.52 C ATOM 922 C ASP A 60 2.808 -9.385 7.606 1.00 0.52 C ATOM 923 O ASP A 60 1.721 -9.961 7.534 1.00 0.65 O ATOM 924 CB ASP A 60 4.225 -10.226 9.553 1.00 0.68 C ATOM 925 CG ASP A 60 5.602 -10.340 8.892 1.00 0.91 C ATOM 926 OD1 ASP A 60 5.648 -10.325 7.644 1.00 1.42 O ATOM 927 OD2 ASP A 60 6.607 -10.416 9.635 1.00 2.15 O ATOM 0 H ASP A 60 2.125 -9.453 10.577 1.00 0.54 H new ATOM 0 HA ASP A 60 4.099 -8.224 8.865 1.00 0.52 H new ATOM 0 HB2 ASP A 60 4.348 -10.087 10.627 1.00 0.68 H new ATOM 0 HB3 ASP A 60 3.677 -11.158 9.413 1.00 0.68 H new ATOM 932 N ILE A 61 3.469 -8.978 6.526 1.00 0.44 N ATOM 933 CA ILE A 61 2.988 -9.169 5.167 1.00 0.44 C ATOM 934 C ILE A 61 3.839 -10.155 4.376 1.00 0.49 C ATOM 935 O ILE A 61 3.423 -10.609 3.312 1.00 0.56 O ATOM 936 CB ILE A 61 2.912 -7.830 4.439 1.00 0.39 C ATOM 937 CG1 ILE A 61 4.308 -7.239 4.218 1.00 0.42 C ATOM 938 CG2 ILE A 61 2.033 -6.841 5.209 1.00 0.36 C ATOM 939 CD1 ILE A 61 4.192 -5.948 3.432 1.00 0.40 C ATOM 0 H ILE A 61 4.368 -8.499 6.575 1.00 0.44 H new ATOM 0 HA ILE A 61 1.989 -9.599 5.240 1.00 0.44 H new ATOM 0 HB ILE A 61 2.460 -8.010 3.463 1.00 0.39 H new ATOM 0 HG12 ILE A 61 4.791 -7.051 5.177 1.00 0.42 H new ATOM 0 HG13 ILE A 61 4.934 -7.950 3.679 1.00 0.42 H new ATOM 0 HG21 ILE A 61 1.994 -5.894 4.671 1.00 0.36 H new ATOM 0 HG22 ILE A 61 1.026 -7.247 5.304 1.00 0.36 H new ATOM 0 HG23 ILE A 61 2.453 -6.677 6.202 1.00 0.36 H new ATOM 0 HD11 ILE A 61 5.185 -5.527 3.275 1.00 0.40 H new ATOM 0 HD12 ILE A 61 3.726 -6.150 2.467 1.00 0.40 H new ATOM 0 HD13 ILE A 61 3.581 -5.237 3.988 1.00 0.40 H new ATOM 951 N GLU A 62 5.049 -10.438 4.855 1.00 0.50 N ATOM 952 CA GLU A 62 5.968 -11.390 4.259 1.00 0.58 C ATOM 953 C GLU A 62 5.337 -12.782 4.237 1.00 0.76 C ATOM 954 O GLU A 62 5.414 -13.539 5.200 1.00 1.79 O ATOM 955 CB GLU A 62 7.289 -11.350 5.033 1.00 0.70 C ATOM 956 CG GLU A 62 8.444 -12.031 4.290 1.00 0.90 C ATOM 957 CD GLU A 62 8.706 -13.448 4.797 1.00 1.57 C ATOM 958 OE1 GLU A 62 9.310 -13.532 5.895 1.00 2.23 O ATOM 959 OE2 GLU A 62 8.344 -14.404 4.075 1.00 2.92 O ATOM 0 H GLU A 62 5.423 -9.995 5.694 1.00 0.50 H new ATOM 0 HA GLU A 62 6.179 -11.127 3.222 1.00 0.58 H new ATOM 0 HB2 GLU A 62 7.555 -10.312 5.232 1.00 0.70 H new ATOM 0 HB3 GLU A 62 7.151 -11.834 6.000 1.00 0.70 H new ATOM 0 HG2 GLU A 62 8.217 -12.065 3.224 1.00 0.90 H new ATOM 0 HG3 GLU A 62 9.349 -11.434 4.404 1.00 0.90 H new