USER MOD reduce.3.24.130724 H: found=0, std=0, add=401, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 400 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 92 THR OG1 : rot -78:sc= 1.05 USER MOD Set 1.2: A 98 THR OG1 : rot 76:sc= 1.15 USER MOD Set 2.1: A 66 THR OG1 : rot -170:sc= 0 USER MOD Set 2.2: A 68 GLN : amide:sc= -0.0487 X(o=-0.049,f=0) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.0272 USER MOD Single : A 69 MET CE :methyl 170:sc= -0.117 (180deg=-0.336) USER MOD Single : A 72 THR OG1 : rot 58:sc= 1.21 USER MOD Single : A 74 GLN : amide:sc= 0.566 K(o=0.57,f=-1.3) USER MOD Single : A 75 ASN : amide:sc= -0.133 X(o=-0.13,f=-0.03) USER MOD Single : A 79 ASN : amide:sc= 0.175 X(o=0.18,f=-0.021) USER MOD Single : A 81 HIS : no HD1:sc= -1.16 K(o=-1.2,f=-6.9!) USER MOD Single : A 84 GLN : amide:sc= -0.255 K(o=-0.26,f=-3.5!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot -70:sc= 0.236 USER MOD Single : A 91 ASN : amide:sc= 1.14 K(o=1.1,f=0) USER MOD Single : A 94 SER OG : rot 180:sc= -0.0474 USER MOD Single : A 102 TYR OH : rot 180:sc= 0 USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N HIS A 63 11.352 1.831 -3.177 1.00 15.33 N ATOM 303 CA HIS A 63 11.982 1.136 -2.068 1.00 14.04 C ATOM 304 C HIS A 63 11.628 -0.355 -2.171 1.00 4.32 C ATOM 305 O HIS A 63 10.548 -0.678 -2.668 1.00 74.44 O ATOM 306 CB HIS A 63 11.470 1.751 -0.757 1.00 32.22 C ATOM 307 CG HIS A 63 11.858 3.198 -0.588 1.00 2.10 C ATOM 308 ND1 HIS A 63 13.120 3.671 -0.307 1.00 54.51 N ATOM 309 CD2 HIS A 63 11.032 4.278 -0.740 1.00 32.12 C ATOM 310 CE1 HIS A 63 13.055 5.011 -0.304 1.00 1.01 C ATOM 311 NE2 HIS A 63 11.804 5.437 -0.571 1.00 31.50 N ATOM 0 HA HIS A 63 13.067 1.236 -2.093 1.00 14.04 H new ATOM 0 HB2 HIS A 63 10.384 1.667 -0.724 1.00 32.22 H new ATOM 0 HB3 HIS A 63 11.860 1.176 0.083 1.00 32.22 H new ATOM 0 HD2 HIS A 63 9.974 4.244 -0.952 1.00 32.12 H new ATOM 0 HE1 HIS A 63 13.895 5.663 -0.113 1.00 1.01 H new ATOM 0 HE2 HIS A 63 11.485 6.403 -0.637 1.00 31.50 H new ATOM 319 N PRO A 64 12.481 -1.274 -1.686 1.00 54.23 N ATOM 320 CA PRO A 64 12.219 -2.705 -1.755 1.00 33.22 C ATOM 321 C PRO A 64 11.166 -3.112 -0.719 1.00 32.20 C ATOM 322 O PRO A 64 11.356 -2.918 0.479 1.00 0.31 O ATOM 323 CB PRO A 64 13.576 -3.354 -1.466 1.00 0.00 C ATOM 324 CG PRO A 64 14.277 -2.343 -0.557 1.00 4.32 C ATOM 325 CD PRO A 64 13.777 -1.004 -1.087 1.00 72.53 C ATOM 0 HA PRO A 64 11.818 -3.015 -2.720 1.00 33.22 H new ATOM 0 HB2 PRO A 64 13.461 -4.321 -0.976 1.00 0.00 H new ATOM 0 HB3 PRO A 64 14.140 -3.527 -2.382 1.00 0.00 H new ATOM 0 HG2 PRO A 64 14.010 -2.488 0.490 1.00 4.32 H new ATOM 0 HG3 PRO A 64 15.362 -2.424 -0.624 1.00 4.32 H new ATOM 0 HD2 PRO A 64 13.691 -0.273 -0.283 1.00 72.53 H new ATOM 0 HD3 PRO A 64 14.469 -0.591 -1.821 1.00 72.53 H new ATOM 333 N VAL A 65 10.097 -3.783 -1.143 1.00 51.22 N ATOM 334 CA VAL A 65 9.009 -4.228 -0.262 1.00 0.43 C ATOM 335 C VAL A 65 8.833 -5.734 -0.373 1.00 24.11 C ATOM 336 O VAL A 65 9.246 -6.329 -1.369 1.00 52.54 O ATOM 337 CB VAL A 65 7.715 -3.452 -0.570 1.00 14.54 C ATOM 338 CG1 VAL A 65 7.958 -1.943 -0.433 1.00 21.50 C ATOM 339 CG2 VAL A 65 7.129 -3.777 -1.953 1.00 12.21 C ATOM 0 H VAL A 65 9.956 -4.038 -2.120 1.00 51.22 H new ATOM 0 HA VAL A 65 9.265 -4.010 0.775 1.00 0.43 H new ATOM 0 HB VAL A 65 6.975 -3.773 0.162 1.00 14.54 H new ATOM 0 HG11 VAL A 65 7.036 -1.405 -0.653 1.00 21.50 H new ATOM 0 HG12 VAL A 65 8.276 -1.717 0.585 1.00 21.50 H new ATOM 0 HG13 VAL A 65 8.734 -1.634 -1.133 1.00 21.50 H new ATOM 0 HG21 VAL A 65 6.219 -3.198 -2.108 1.00 12.21 H new ATOM 0 HG22 VAL A 65 7.856 -3.524 -2.725 1.00 12.21 H new ATOM 0 HG23 VAL A 65 6.896 -4.840 -2.009 1.00 12.21 H new ATOM 349 N THR A 66 8.178 -6.348 0.604 1.00 52.12 N ATOM 350 CA THR A 66 7.924 -7.779 0.640 1.00 22.24 C ATOM 351 C THR A 66 6.427 -8.041 0.781 1.00 12.34 C ATOM 352 O THR A 66 5.657 -7.154 1.156 1.00 35.11 O ATOM 353 CB THR A 66 8.751 -8.411 1.778 1.00 11.40 C ATOM 354 OG1 THR A 66 8.797 -7.560 2.912 1.00 3.20 O ATOM 355 CG2 THR A 66 10.175 -8.717 1.300 1.00 20.13 C ATOM 0 H THR A 66 7.801 -5.852 1.411 1.00 52.12 H new ATOM 0 HA THR A 66 8.237 -8.246 -0.294 1.00 22.24 H new ATOM 0 HB THR A 66 8.262 -9.342 2.066 1.00 11.40 H new ATOM 0 HG1 THR A 66 9.451 -7.906 3.555 1.00 3.20 H new ATOM 0 HG21 THR A 66 10.745 -9.162 2.116 1.00 20.13 H new ATOM 0 HG22 THR A 66 10.136 -9.413 0.462 1.00 20.13 H new ATOM 0 HG23 THR A 66 10.658 -7.793 0.982 1.00 20.13 H new ATOM 363 N THR A 67 6.014 -9.284 0.546 1.00 52.34 N ATOM 364 CA THR A 67 4.635 -9.747 0.628 1.00 11.30 C ATOM 365 C THR A 67 4.013 -9.381 1.982 1.00 42.23 C ATOM 366 O THR A 67 2.872 -8.925 2.041 1.00 21.31 O ATOM 367 CB THR A 67 4.646 -11.267 0.417 1.00 41.05 C ATOM 368 OG1 THR A 67 5.414 -11.607 -0.731 1.00 64.41 O ATOM 369 CG2 THR A 67 3.222 -11.810 0.306 1.00 24.24 C ATOM 0 H THR A 67 6.661 -10.027 0.282 1.00 52.34 H new ATOM 0 HA THR A 67 4.026 -9.265 -0.137 1.00 11.30 H new ATOM 0 HB THR A 67 5.113 -11.731 1.286 1.00 41.05 H new ATOM 0 HG1 THR A 67 5.412 -12.580 -0.850 1.00 64.41 H new ATOM 0 HG21 THR A 67 3.255 -12.889 0.157 1.00 24.24 H new ATOM 0 HG22 THR A 67 2.675 -11.587 1.222 1.00 24.24 H new ATOM 0 HG23 THR A 67 2.719 -11.342 -0.540 1.00 24.24 H new ATOM 377 N GLN A 68 4.780 -9.545 3.066 1.00 1.30 N ATOM 378 CA GLN A 68 4.353 -9.237 4.427 1.00 61.22 C ATOM 379 C GLN A 68 3.910 -7.777 4.546 1.00 15.22 C ATOM 380 O GLN A 68 3.001 -7.475 5.315 1.00 31.22 O ATOM 381 CB GLN A 68 5.492 -9.565 5.410 1.00 55.14 C ATOM 382 CG GLN A 68 6.696 -8.610 5.262 1.00 22.33 C ATOM 383 CD GLN A 68 8.047 -9.260 5.525 1.00 14.22 C ATOM 384 OE1 GLN A 68 8.803 -8.822 6.391 1.00 62.35 O ATOM 385 NE2 GLN A 68 8.372 -10.299 4.775 1.00 3.22 N ATOM 0 H GLN A 68 5.734 -9.903 3.016 1.00 1.30 H new ATOM 0 HA GLN A 68 3.490 -9.853 4.679 1.00 61.22 H new ATOM 0 HB2 GLN A 68 5.113 -9.511 6.431 1.00 55.14 H new ATOM 0 HB3 GLN A 68 5.824 -10.590 5.247 1.00 55.14 H new ATOM 0 HG2 GLN A 68 6.695 -8.197 4.253 1.00 22.33 H new ATOM 0 HG3 GLN A 68 6.568 -7.774 5.949 1.00 22.33 H new ATOM 0 HE21 GLN A 68 7.723 -10.638 4.065 1.00 3.22 H new ATOM 0 HE22 GLN A 68 9.272 -10.761 4.906 1.00 3.22 H new ATOM 394 N MET A 69 4.537 -6.857 3.806 1.00 45.32 N ATOM 395 CA MET A 69 4.153 -5.460 3.871 1.00 43.33 C ATOM 396 C MET A 69 2.780 -5.290 3.213 1.00 40.03 C ATOM 397 O MET A 69 1.919 -4.596 3.757 1.00 23.34 O ATOM 398 CB MET A 69 5.232 -4.588 3.210 1.00 22.25 C ATOM 399 CG MET A 69 6.567 -4.656 3.961 1.00 15.25 C ATOM 400 SD MET A 69 7.920 -3.743 3.179 1.00 41.02 S ATOM 401 CE MET A 69 7.373 -2.023 3.358 1.00 73.55 C ATOM 0 H MET A 69 5.303 -7.060 3.164 1.00 45.32 H new ATOM 0 HA MET A 69 4.072 -5.133 4.908 1.00 43.33 H new ATOM 0 HB2 MET A 69 5.379 -4.912 2.180 1.00 22.25 H new ATOM 0 HB3 MET A 69 4.889 -3.554 3.173 1.00 22.25 H new ATOM 0 HG2 MET A 69 6.421 -4.270 4.970 1.00 15.25 H new ATOM 0 HG3 MET A 69 6.861 -5.701 4.059 1.00 15.25 H new ATOM 0 HE1 MET A 69 8.187 -1.352 3.082 1.00 73.55 H new ATOM 0 HE2 MET A 69 6.518 -1.843 2.706 1.00 73.55 H new ATOM 0 HE3 MET A 69 7.085 -1.839 4.393 1.00 73.55 H new ATOM 411 N VAL A 70 2.567 -5.937 2.060 1.00 22.43 N ATOM 412 CA VAL A 70 1.320 -5.877 1.305 1.00 0.13 C ATOM 413 C VAL A 70 0.165 -6.384 2.157 1.00 64.25 C ATOM 414 O VAL A 70 -0.814 -5.663 2.348 1.00 71.43 O ATOM 415 CB VAL A 70 1.415 -6.633 -0.038 1.00 73.52 C ATOM 416 CG1 VAL A 70 0.201 -6.335 -0.924 1.00 13.52 C ATOM 417 CG2 VAL A 70 2.688 -6.286 -0.815 1.00 74.25 C ATOM 0 H VAL A 70 3.274 -6.527 1.622 1.00 22.43 H new ATOM 0 HA VAL A 70 1.130 -4.833 1.054 1.00 0.13 H new ATOM 0 HB VAL A 70 1.441 -7.693 0.213 1.00 73.52 H new ATOM 0 HG11 VAL A 70 0.294 -6.880 -1.863 1.00 13.52 H new ATOM 0 HG12 VAL A 70 -0.709 -6.647 -0.411 1.00 13.52 H new ATOM 0 HG13 VAL A 70 0.153 -5.265 -1.128 1.00 13.52 H new ATOM 0 HG21 VAL A 70 2.706 -6.844 -1.751 1.00 74.25 H new ATOM 0 HG22 VAL A 70 2.704 -5.217 -1.029 1.00 74.25 H new ATOM 0 HG23 VAL A 70 3.561 -6.549 -0.219 1.00 74.25 H new ATOM 427 N GLU A 71 0.278 -7.610 2.670 1.00 44.05 N ATOM 428 CA GLU A 71 -0.774 -8.190 3.486 1.00 62.22 C ATOM 429 C GLU A 71 -1.039 -7.342 4.723 1.00 43.14 C ATOM 430 O GLU A 71 -2.203 -7.123 5.025 1.00 31.23 O ATOM 431 CB GLU A 71 -0.518 -9.660 3.829 1.00 53.34 C ATOM 432 CG GLU A 71 0.782 -9.942 4.570 1.00 31.25 C ATOM 433 CD GLU A 71 0.578 -10.863 5.770 1.00 14.10 C ATOM 434 OE1 GLU A 71 0.075 -10.378 6.810 1.00 32.10 O ATOM 435 OE2 GLU A 71 0.955 -12.056 5.652 1.00 5.20 O ATOM 0 H GLU A 71 1.088 -8.214 2.532 1.00 44.05 H new ATOM 0 HA GLU A 71 -1.683 -8.185 2.885 1.00 62.22 H new ATOM 0 HB2 GLU A 71 -1.348 -10.024 4.435 1.00 53.34 H new ATOM 0 HB3 GLU A 71 -0.522 -10.237 2.904 1.00 53.34 H new ATOM 0 HG2 GLU A 71 1.497 -10.396 3.884 1.00 31.25 H new ATOM 0 HG3 GLU A 71 1.217 -9.001 4.907 1.00 31.25 H new ATOM 442 N THR A 72 -0.008 -6.819 5.399 1.00 33.40 N ATOM 443 CA THR A 72 -0.205 -5.987 6.584 1.00 21.12 C ATOM 444 C THR A 72 -1.135 -4.824 6.229 1.00 52.05 C ATOM 445 O THR A 72 -2.217 -4.745 6.810 1.00 52.34 O ATOM 446 CB THR A 72 1.118 -5.510 7.197 1.00 2.22 C ATOM 447 OG1 THR A 72 1.947 -6.605 7.548 1.00 41.22 O ATOM 448 CG2 THR A 72 0.847 -4.734 8.490 1.00 31.54 C ATOM 0 H THR A 72 0.969 -6.960 5.142 1.00 33.40 H new ATOM 0 HA THR A 72 -0.675 -6.592 7.360 1.00 21.12 H new ATOM 0 HB THR A 72 1.609 -4.887 6.450 1.00 2.22 H new ATOM 0 HG1 THR A 72 2.122 -7.151 6.753 1.00 41.22 H new ATOM 0 HG21 THR A 72 1.792 -4.399 8.918 1.00 31.54 H new ATOM 0 HG22 THR A 72 0.221 -3.869 8.271 1.00 31.54 H new ATOM 0 HG23 THR A 72 0.335 -5.381 9.202 1.00 31.54 H new ATOM 456 N VAL A 73 -0.764 -3.958 5.271 1.00 12.14 N ATOM 457 CA VAL A 73 -1.644 -2.849 4.902 1.00 43.14 C ATOM 458 C VAL A 73 -3.014 -3.390 4.505 1.00 62.31 C ATOM 459 O VAL A 73 -4.010 -2.866 4.973 1.00 40.31 O ATOM 460 CB VAL A 73 -1.096 -2.020 3.728 1.00 20.12 C ATOM 461 CG1 VAL A 73 -2.013 -0.840 3.361 1.00 4.23 C ATOM 462 CG2 VAL A 73 0.302 -1.464 3.973 1.00 40.43 C ATOM 0 H VAL A 73 0.114 -4.005 4.754 1.00 12.14 H new ATOM 0 HA VAL A 73 -1.712 -2.200 5.775 1.00 43.14 H new ATOM 0 HB VAL A 73 -1.054 -2.732 2.904 1.00 20.12 H new ATOM 0 HG11 VAL A 73 -1.580 -0.288 2.527 1.00 4.23 H new ATOM 0 HG12 VAL A 73 -2.995 -1.217 3.075 1.00 4.23 H new ATOM 0 HG13 VAL A 73 -2.115 -0.177 4.220 1.00 4.23 H new ATOM 0 HG21 VAL A 73 0.623 -0.891 3.103 1.00 40.43 H new ATOM 0 HG22 VAL A 73 0.287 -0.816 4.849 1.00 40.43 H new ATOM 0 HG23 VAL A 73 0.996 -2.287 4.142 1.00 40.43 H new ATOM 472 N GLN A 74 -3.085 -4.433 3.679 1.00 61.54 N ATOM 473 CA GLN A 74 -4.351 -4.997 3.223 1.00 74.51 C ATOM 474 C GLN A 74 -5.275 -5.389 4.370 1.00 23.21 C ATOM 475 O GLN A 74 -6.470 -5.110 4.293 1.00 24.13 O ATOM 476 CB GLN A 74 -4.098 -6.190 2.293 1.00 24.21 C ATOM 477 CG GLN A 74 -5.367 -6.843 1.731 1.00 35.21 C ATOM 478 CD GLN A 74 -6.142 -5.990 0.728 1.00 60.43 C ATOM 479 OE1 GLN A 74 -6.242 -6.358 -0.434 1.00 1.00 O ATOM 480 NE2 GLN A 74 -6.783 -4.900 1.115 1.00 21.43 N ATOM 0 H GLN A 74 -2.264 -4.910 3.307 1.00 61.54 H new ATOM 0 HA GLN A 74 -4.867 -4.213 2.668 1.00 74.51 H new ATOM 0 HB2 GLN A 74 -3.476 -5.859 1.461 1.00 24.21 H new ATOM 0 HB3 GLN A 74 -3.528 -6.943 2.837 1.00 24.21 H new ATOM 0 HG2 GLN A 74 -5.092 -7.782 1.251 1.00 35.21 H new ATOM 0 HG3 GLN A 74 -6.028 -7.091 2.561 1.00 35.21 H new ATOM 0 HE21 GLN A 74 -6.709 -4.581 2.081 1.00 21.43 H new ATOM 0 HE22 GLN A 74 -7.351 -4.378 0.448 1.00 21.43 H new ATOM 489 N ASN A 75 -4.742 -6.039 5.402 1.00 72.13 N ATOM 490 CA ASN A 75 -5.510 -6.465 6.559 1.00 33.45 C ATOM 491 C ASN A 75 -6.070 -5.237 7.268 1.00 52.32 C ATOM 492 O ASN A 75 -7.239 -5.213 7.647 1.00 5.24 O ATOM 493 CB ASN A 75 -4.632 -7.258 7.545 1.00 60.13 C ATOM 494 CG ASN A 75 -4.132 -8.597 7.020 1.00 71.42 C ATOM 495 OD1 ASN A 75 -4.892 -9.393 6.468 1.00 23.14 O ATOM 496 ND2 ASN A 75 -2.848 -8.885 7.157 1.00 2.11 N ATOM 0 H ASN A 75 -3.754 -6.285 5.455 1.00 72.13 H new ATOM 0 HA ASN A 75 -6.319 -7.111 6.218 1.00 33.45 H new ATOM 0 HB2 ASN A 75 -3.772 -6.646 7.817 1.00 60.13 H new ATOM 0 HB3 ASN A 75 -5.201 -7.431 8.458 1.00 60.13 H new ATOM 0 HD21 ASN A 75 -2.483 -9.770 6.805 1.00 2.11 H new ATOM 0 HD22 ASN A 75 -2.223 -8.222 7.615 1.00 2.11 H new ATOM 503 N LEU A 76 -5.237 -4.208 7.434 1.00 41.21 N ATOM 504 CA LEU A 76 -5.589 -2.961 8.108 1.00 34.31 C ATOM 505 C LEU A 76 -6.393 -1.995 7.230 1.00 24.10 C ATOM 506 O LEU A 76 -7.013 -1.072 7.762 1.00 61.33 O ATOM 507 CB LEU A 76 -4.300 -2.293 8.629 1.00 74.43 C ATOM 508 CG LEU A 76 -3.433 -3.194 9.537 1.00 4.30 C ATOM 509 CD1 LEU A 76 -2.300 -2.384 10.168 1.00 15.13 C ATOM 510 CD2 LEU A 76 -4.245 -3.921 10.609 1.00 72.41 C ATOM 0 H LEU A 76 -4.275 -4.221 7.094 1.00 41.21 H new ATOM 0 HA LEU A 76 -6.248 -3.211 8.939 1.00 34.31 H new ATOM 0 HB2 LEU A 76 -3.701 -1.974 7.776 1.00 74.43 H new ATOM 0 HB3 LEU A 76 -4.570 -1.394 9.182 1.00 74.43 H new ATOM 0 HG LEU A 76 -3.007 -3.967 8.898 1.00 4.30 H new ATOM 0 HD11 LEU A 76 -1.699 -3.034 10.804 1.00 15.13 H new ATOM 0 HD12 LEU A 76 -1.672 -1.964 9.382 1.00 15.13 H new ATOM 0 HD13 LEU A 76 -2.720 -1.577 10.768 1.00 15.13 H new ATOM 0 HD21 LEU A 76 -3.580 -4.537 11.214 1.00 72.41 H new ATOM 0 HD22 LEU A 76 -4.742 -3.190 11.247 1.00 72.41 H new ATOM 0 HD23 LEU A 76 -4.993 -4.555 10.132 1.00 72.41 H new ATOM 522 N ALA A 77 -6.431 -2.220 5.916 1.00 13.45 N ATOM 523 CA ALA A 77 -7.116 -1.432 4.906 1.00 61.33 C ATOM 524 C ALA A 77 -7.809 -2.390 3.925 1.00 1.20 C ATOM 525 O ALA A 77 -7.396 -2.504 2.765 1.00 14.03 O ATOM 526 CB ALA A 77 -6.095 -0.526 4.203 1.00 33.21 C ATOM 0 H ALA A 77 -5.946 -3.018 5.506 1.00 13.45 H new ATOM 0 HA ALA A 77 -7.878 -0.792 5.352 1.00 61.33 H new ATOM 0 HB1 ALA A 77 -6.600 0.070 3.443 1.00 33.21 H new ATOM 0 HB2 ALA A 77 -5.632 0.136 4.934 1.00 33.21 H new ATOM 0 HB3 ALA A 77 -5.327 -1.140 3.732 1.00 33.21 H new ATOM 532 N PRO A 78 -8.882 -3.080 4.344 1.00 31.32 N ATOM 533 CA PRO A 78 -9.593 -4.026 3.487 1.00 33.14 C ATOM 534 C PRO A 78 -10.265 -3.354 2.286 1.00 55.15 C ATOM 535 O PRO A 78 -10.492 -4.008 1.268 1.00 4.42 O ATOM 536 CB PRO A 78 -10.609 -4.714 4.403 1.00 12.10 C ATOM 537 CG PRO A 78 -10.856 -3.669 5.489 1.00 61.42 C ATOM 538 CD PRO A 78 -9.480 -3.040 5.668 1.00 12.55 C ATOM 0 HA PRO A 78 -8.903 -4.740 3.038 1.00 33.14 H new ATOM 0 HB2 PRO A 78 -11.526 -4.967 3.871 1.00 12.10 H new ATOM 0 HB3 PRO A 78 -10.215 -5.642 4.818 1.00 12.10 H new ATOM 0 HG2 PRO A 78 -11.600 -2.934 5.182 1.00 61.42 H new ATOM 0 HG3 PRO A 78 -11.217 -4.122 6.412 1.00 61.42 H new ATOM 0 HD2 PRO A 78 -9.557 -2.017 6.037 1.00 12.55 H new ATOM 0 HD3 PRO A 78 -8.881 -3.595 6.390 1.00 12.55 H new ATOM 546 N ASN A 79 -10.558 -2.051 2.367 1.00 12.02 N ATOM 547 CA ASN A 79 -11.201 -1.298 1.288 1.00 23.13 C ATOM 548 C ASN A 79 -10.254 -1.077 0.099 1.00 2.31 C ATOM 549 O ASN A 79 -10.713 -0.686 -0.972 1.00 23.30 O ATOM 550 CB ASN A 79 -11.697 0.051 1.854 1.00 52.32 C ATOM 551 CG ASN A 79 -12.756 0.803 1.040 1.00 20.10 C ATOM 552 OD1 ASN A 79 -13.290 1.797 1.515 1.00 62.31 O ATOM 553 ND2 ASN A 79 -13.108 0.406 -0.167 1.00 15.42 N ATOM 0 H ASN A 79 -10.353 -1.486 3.191 1.00 12.02 H new ATOM 0 HA ASN A 79 -12.045 -1.876 0.910 1.00 23.13 H new ATOM 0 HB2 ASN A 79 -12.101 -0.128 2.850 1.00 52.32 H new ATOM 0 HB3 ASN A 79 -10.834 0.706 1.973 1.00 52.32 H new ATOM 0 HD21 ASN A 79 -13.814 0.925 -0.689 1.00 15.42 H new ATOM 0 HD22 ASN A 79 -12.674 -0.420 -0.579 1.00 15.42 H new ATOM 560 N LEU A 80 -8.943 -1.293 0.260 1.00 71.34 N ATOM 561 CA LEU A 80 -7.959 -1.098 -0.798 1.00 45.02 C ATOM 562 C LEU A 80 -7.689 -2.372 -1.595 1.00 43.04 C ATOM 563 O LEU A 80 -7.884 -3.482 -1.098 1.00 4.15 O ATOM 564 CB LEU A 80 -6.631 -0.657 -0.161 1.00 12.12 C ATOM 565 CG LEU A 80 -6.607 0.785 0.375 1.00 25.22 C ATOM 566 CD1 LEU A 80 -5.218 1.065 0.952 1.00 63.54 C ATOM 567 CD2 LEU A 80 -6.908 1.831 -0.709 1.00 72.22 C ATOM 0 H LEU A 80 -8.537 -1.611 1.140 1.00 71.34 H new ATOM 0 HA LEU A 80 -8.362 -0.348 -1.479 1.00 45.02 H new ATOM 0 HB2 LEU A 80 -6.397 -1.336 0.659 1.00 12.12 H new ATOM 0 HB3 LEU A 80 -5.838 -0.766 -0.901 1.00 12.12 H new ATOM 0 HG LEU A 80 -7.386 0.867 1.133 1.00 25.22 H new ATOM 0 HD11 LEU A 80 -5.183 2.084 1.337 1.00 63.54 H new ATOM 0 HD12 LEU A 80 -5.012 0.364 1.761 1.00 63.54 H new ATOM 0 HD13 LEU A 80 -4.468 0.947 0.170 1.00 63.54 H new ATOM 0 HD21 LEU A 80 -6.877 2.829 -0.271 1.00 72.22 H new ATOM 0 HD22 LEU A 80 -6.163 1.759 -1.501 1.00 72.22 H new ATOM 0 HD23 LEU A 80 -7.899 1.649 -1.126 1.00 72.22 H new ATOM 579 N HIS A 81 -7.208 -2.214 -2.831 1.00 34.12 N ATOM 580 CA HIS A 81 -6.859 -3.322 -3.714 1.00 21.21 C ATOM 581 C HIS A 81 -5.479 -3.806 -3.263 1.00 3.33 C ATOM 582 O HIS A 81 -4.645 -2.959 -2.918 1.00 31.14 O ATOM 583 CB HIS A 81 -6.765 -2.841 -5.166 1.00 14.12 C ATOM 584 CG HIS A 81 -6.699 -3.943 -6.184 1.00 53.22 C ATOM 585 ND1 HIS A 81 -5.529 -4.526 -6.655 1.00 22.52 N ATOM 586 CD2 HIS A 81 -7.768 -4.540 -6.782 1.00 22.12 C ATOM 587 CE1 HIS A 81 -5.917 -5.461 -7.542 1.00 34.10 C ATOM 588 NE2 HIS A 81 -7.260 -5.496 -7.630 1.00 62.14 N ATOM 0 H HIS A 81 -7.049 -1.297 -3.249 1.00 34.12 H new ATOM 0 HA HIS A 81 -7.612 -4.109 -3.664 1.00 21.21 H new ATOM 0 HB2 HIS A 81 -7.629 -2.213 -5.384 1.00 14.12 H new ATOM 0 HB3 HIS A 81 -5.880 -2.213 -5.271 1.00 14.12 H new ATOM 0 HD2 HIS A 81 -8.810 -4.308 -6.621 1.00 22.12 H new ATOM 0 HE1 HIS A 81 -5.246 -6.094 -8.104 1.00 34.10 H new ATOM 0 HE2 HIS A 81 -7.805 -6.122 -8.222 1.00 62.14 H new ATOM 596 N PRO A 82 -5.191 -5.113 -3.291 1.00 12.34 N ATOM 597 CA PRO A 82 -3.906 -5.646 -2.864 1.00 3.40 C ATOM 598 C PRO A 82 -2.747 -5.203 -3.759 1.00 3.02 C ATOM 599 O PRO A 82 -1.623 -5.045 -3.284 1.00 54.21 O ATOM 600 CB PRO A 82 -4.070 -7.166 -2.854 1.00 33.11 C ATOM 601 CG PRO A 82 -5.217 -7.412 -3.833 1.00 34.41 C ATOM 602 CD PRO A 82 -6.092 -6.173 -3.694 1.00 15.24 C ATOM 0 HA PRO A 82 -3.643 -5.263 -1.878 1.00 3.40 H new ATOM 0 HB2 PRO A 82 -3.157 -7.670 -3.172 1.00 33.11 H new ATOM 0 HB3 PRO A 82 -4.308 -7.537 -1.857 1.00 33.11 H new ATOM 0 HG2 PRO A 82 -4.852 -7.531 -4.853 1.00 34.41 H new ATOM 0 HG3 PRO A 82 -5.767 -8.319 -3.583 1.00 34.41 H new ATOM 0 HD2 PRO A 82 -6.586 -5.933 -4.635 1.00 15.24 H new ATOM 0 HD3 PRO A 82 -6.876 -6.326 -2.952 1.00 15.24 H new ATOM 610 N GLU A 83 -3.008 -4.946 -5.039 1.00 51.23 N ATOM 611 CA GLU A 83 -1.973 -4.546 -5.975 1.00 24.40 C ATOM 612 C GLU A 83 -1.578 -3.079 -5.790 1.00 3.14 C ATOM 613 O GLU A 83 -0.391 -2.746 -5.845 1.00 40.12 O ATOM 614 CB GLU A 83 -2.461 -4.868 -7.395 1.00 61.42 C ATOM 615 CG GLU A 83 -1.393 -5.454 -8.322 1.00 60.55 C ATOM 616 CD GLU A 83 -1.056 -6.928 -8.065 1.00 75.24 C ATOM 617 OE1 GLU A 83 -1.207 -7.412 -6.916 1.00 21.23 O ATOM 618 OE2 GLU A 83 -0.697 -7.614 -9.050 1.00 23.35 O ATOM 0 H GLU A 83 -3.939 -5.010 -5.450 1.00 51.23 H new ATOM 0 HA GLU A 83 -1.058 -5.107 -5.787 1.00 24.40 H new ATOM 0 HB2 GLU A 83 -3.290 -5.572 -7.328 1.00 61.42 H new ATOM 0 HB3 GLU A 83 -2.852 -3.956 -7.845 1.00 61.42 H new ATOM 0 HG2 GLU A 83 -1.729 -5.347 -9.353 1.00 60.55 H new ATOM 0 HG3 GLU A 83 -0.482 -4.865 -8.221 1.00 60.55 H new ATOM 625 N GLN A 84 -2.550 -2.187 -5.546 1.00 3.33 N ATOM 626 CA GLN A 84 -2.248 -0.767 -5.334 1.00 25.21 C ATOM 627 C GLN A 84 -1.340 -0.620 -4.108 1.00 31.24 C ATOM 628 O GLN A 84 -0.445 0.226 -4.094 1.00 31.23 O ATOM 629 CB GLN A 84 -3.523 0.038 -5.071 1.00 4.12 C ATOM 630 CG GLN A 84 -4.503 0.150 -6.237 1.00 43.51 C ATOM 631 CD GLN A 84 -5.820 0.813 -5.822 1.00 72.33 C ATOM 632 OE1 GLN A 84 -6.875 0.188 -5.773 1.00 31.45 O ATOM 633 NE2 GLN A 84 -5.827 2.086 -5.488 1.00 20.43 N ATOM 0 H GLN A 84 -3.541 -2.422 -5.491 1.00 3.33 H new ATOM 0 HA GLN A 84 -1.762 -0.390 -6.234 1.00 25.21 H new ATOM 0 HB2 GLN A 84 -4.045 -0.413 -4.227 1.00 4.12 H new ATOM 0 HB3 GLN A 84 -3.236 1.045 -4.767 1.00 4.12 H new ATOM 0 HG2 GLN A 84 -4.045 0.727 -7.041 1.00 43.51 H new ATOM 0 HG3 GLN A 84 -4.708 -0.844 -6.635 1.00 43.51 H new ATOM 0 HE21 GLN A 84 -4.963 2.627 -5.521 1.00 20.43 H new ATOM 0 HE22 GLN A 84 -6.697 2.532 -5.196 1.00 20.43 H new ATOM 642 N ILE A 85 -1.546 -1.470 -3.092 1.00 5.33 N ATOM 643 CA ILE A 85 -0.774 -1.455 -1.859 1.00 22.44 C ATOM 644 C ILE A 85 0.700 -1.609 -2.204 1.00 32.24 C ATOM 645 O ILE A 85 1.475 -0.740 -1.828 1.00 64.12 O ATOM 646 CB ILE A 85 -1.282 -2.530 -0.886 1.00 41.11 C ATOM 647 CG1 ILE A 85 -2.672 -2.149 -0.353 1.00 1.03 C ATOM 648 CG2 ILE A 85 -0.304 -2.722 0.276 1.00 35.14 C ATOM 649 CD1 ILE A 85 -3.329 -3.305 0.389 1.00 21.54 C ATOM 0 H ILE A 85 -2.265 -2.193 -3.112 1.00 5.33 H new ATOM 0 HA ILE A 85 -0.900 -0.504 -1.342 1.00 22.44 H new ATOM 0 HB ILE A 85 -1.356 -3.473 -1.428 1.00 41.11 H new ATOM 0 HG12 ILE A 85 -2.583 -1.292 0.315 1.00 1.03 H new ATOM 0 HG13 ILE A 85 -3.308 -1.841 -1.183 1.00 1.03 H new ATOM 0 HG21 ILE A 85 -0.686 -3.488 0.951 1.00 35.14 H new ATOM 0 HG22 ILE A 85 0.666 -3.032 -0.112 1.00 35.14 H new ATOM 0 HG23 ILE A 85 -0.194 -1.783 0.818 1.00 35.14 H new ATOM 0 HD11 ILE A 85 -4.310 -2.995 0.750 1.00 21.54 H new ATOM 0 HD12 ILE A 85 -3.442 -4.153 -0.286 1.00 21.54 H new ATOM 0 HD13 ILE A 85 -2.706 -3.595 1.235 1.00 21.54 H new ATOM 661 N ARG A 86 1.104 -2.672 -2.914 1.00 21.33 N ATOM 662 CA ARG A 86 2.504 -2.875 -3.298 1.00 54.32 C ATOM 663 C ARG A 86 3.107 -1.593 -3.874 1.00 75.33 C ATOM 664 O ARG A 86 4.209 -1.211 -3.484 1.00 22.40 O ATOM 665 CB ARG A 86 2.628 -4.082 -4.253 1.00 41.12 C ATOM 666 CG ARG A 86 3.964 -4.116 -5.026 1.00 0.00 C ATOM 667 CD ARG A 86 3.848 -3.433 -6.403 1.00 11.54 C ATOM 668 NE ARG A 86 5.048 -2.650 -6.773 1.00 12.04 N ATOM 669 CZ ARG A 86 5.717 -2.732 -7.945 1.00 2.44 C ATOM 670 NH1 ARG A 86 5.235 -3.441 -8.960 1.00 41.15 N ATOM 671 NH2 ARG A 86 6.864 -2.090 -8.140 1.00 20.23 N ATOM 0 H ARG A 86 0.474 -3.408 -3.235 1.00 21.33 H new ATOM 0 HA ARG A 86 3.087 -3.112 -2.408 1.00 54.32 H new ATOM 0 HB2 ARG A 86 2.525 -5.003 -3.679 1.00 41.12 H new ATOM 0 HB3 ARG A 86 1.804 -4.058 -4.966 1.00 41.12 H new ATOM 0 HG2 ARG A 86 4.736 -3.620 -4.438 1.00 0.00 H new ATOM 0 HG3 ARG A 86 4.280 -5.151 -5.159 1.00 0.00 H new ATOM 0 HD2 ARG A 86 3.670 -4.193 -7.164 1.00 11.54 H new ATOM 0 HD3 ARG A 86 2.980 -2.774 -6.402 1.00 11.54 H new ATOM 0 HE ARG A 86 5.402 -1.989 -6.082 1.00 12.04 H new ATOM 0 HH11 ARG A 86 4.347 -3.934 -8.862 1.00 41.15 H new ATOM 0 HH12 ARG A 86 5.753 -3.492 -9.837 1.00 41.15 H new ATOM 0 HH21 ARG A 86 7.261 -1.517 -7.395 1.00 20.23 H new ATOM 0 HH22 ARG A 86 7.347 -2.170 -9.035 1.00 20.23 H new ATOM 685 N TYR A 87 2.408 -0.917 -4.784 1.00 64.22 N ATOM 686 CA TYR A 87 2.943 0.300 -5.372 1.00 11.44 C ATOM 687 C TYR A 87 3.110 1.407 -4.336 1.00 14.13 C ATOM 688 O TYR A 87 4.121 2.115 -4.323 1.00 71.43 O ATOM 689 CB TYR A 87 2.024 0.777 -6.497 1.00 35.45 C ATOM 690 CG TYR A 87 2.635 1.851 -7.374 1.00 61.24 C ATOM 691 CD1 TYR A 87 3.937 1.693 -7.902 1.00 52.12 C ATOM 692 CD2 TYR A 87 1.892 3.012 -7.665 1.00 72.25 C ATOM 693 CE1 TYR A 87 4.478 2.675 -8.745 1.00 53.31 C ATOM 694 CE2 TYR A 87 2.430 4.001 -8.506 1.00 4.31 C ATOM 695 CZ TYR A 87 3.714 3.819 -9.066 1.00 44.22 C ATOM 696 OH TYR A 87 4.220 4.751 -9.911 1.00 44.44 O ATOM 0 H TYR A 87 1.485 -1.189 -5.123 1.00 64.22 H new ATOM 0 HA TYR A 87 3.931 0.070 -5.772 1.00 11.44 H new ATOM 0 HB2 TYR A 87 1.754 -0.076 -7.119 1.00 35.45 H new ATOM 0 HB3 TYR A 87 1.101 1.159 -6.062 1.00 35.45 H new ATOM 0 HD1 TYR A 87 4.516 0.815 -7.656 1.00 52.12 H new ATOM 0 HD2 TYR A 87 0.907 3.142 -7.241 1.00 72.25 H new ATOM 0 HE1 TYR A 87 5.474 2.557 -9.147 1.00 53.31 H new ATOM 0 HE2 TYR A 87 1.865 4.895 -8.723 1.00 4.31 H new ATOM 0 HH TYR A 87 3.569 5.474 -10.028 1.00 44.44 H new ATOM 706 N SER A 88 2.112 1.576 -3.473 1.00 3.43 N ATOM 707 CA SER A 88 2.158 2.616 -2.457 1.00 12.45 C ATOM 708 C SER A 88 3.303 2.321 -1.488 1.00 33.25 C ATOM 709 O SER A 88 4.071 3.217 -1.151 1.00 24.55 O ATOM 710 CB SER A 88 0.786 2.759 -1.792 1.00 63.23 C ATOM 711 OG SER A 88 0.676 3.997 -1.113 1.00 23.54 O ATOM 0 H SER A 88 1.266 1.007 -3.459 1.00 3.43 H new ATOM 0 HA SER A 88 2.371 3.589 -2.899 1.00 12.45 H new ATOM 0 HB2 SER A 88 0.003 2.683 -2.546 1.00 63.23 H new ATOM 0 HB3 SER A 88 0.632 1.940 -1.089 1.00 63.23 H new ATOM 0 HG SER A 88 1.255 3.989 -0.322 1.00 23.54 H new ATOM 717 N LEU A 89 3.489 1.059 -1.103 1.00 1.01 N ATOM 718 CA LEU A 89 4.550 0.632 -0.204 1.00 20.50 C ATOM 719 C LEU A 89 5.910 0.935 -0.806 1.00 71.34 C ATOM 720 O LEU A 89 6.820 1.295 -0.070 1.00 74.31 O ATOM 721 CB LEU A 89 4.488 -0.880 0.018 1.00 13.04 C ATOM 722 CG LEU A 89 3.294 -1.354 0.834 1.00 11.12 C ATOM 723 CD1 LEU A 89 3.226 -2.869 0.748 1.00 41.23 C ATOM 724 CD2 LEU A 89 3.434 -0.927 2.279 1.00 32.24 C ATOM 0 H LEU A 89 2.892 0.293 -1.416 1.00 1.01 H new ATOM 0 HA LEU A 89 4.414 1.167 0.736 1.00 20.50 H new ATOM 0 HB2 LEU A 89 4.467 -1.376 -0.953 1.00 13.04 H new ATOM 0 HB3 LEU A 89 5.402 -1.198 0.519 1.00 13.04 H new ATOM 0 HG LEU A 89 2.381 -0.911 0.437 1.00 11.12 H new ATOM 0 HD11 LEU A 89 2.376 -3.229 1.327 1.00 41.23 H new ATOM 0 HD12 LEU A 89 3.109 -3.169 -0.293 1.00 41.23 H new ATOM 0 HD13 LEU A 89 4.145 -3.298 1.148 1.00 41.23 H new ATOM 0 HD21 LEU A 89 2.571 -1.275 2.846 1.00 32.24 H new ATOM 0 HD22 LEU A 89 4.343 -1.358 2.699 1.00 32.24 H new ATOM 0 HD23 LEU A 89 3.490 0.160 2.333 1.00 32.24 H new ATOM 736 N GLU A 90 6.078 0.772 -2.121 1.00 21.20 N ATOM 737 CA GLU A 90 7.361 1.038 -2.751 1.00 2.12 C ATOM 738 C GLU A 90 7.640 2.533 -2.803 1.00 1.04 C ATOM 739 O GLU A 90 8.785 2.954 -2.677 1.00 71.53 O ATOM 740 CB GLU A 90 7.396 0.446 -4.161 1.00 60.13 C ATOM 741 CG GLU A 90 7.611 -1.078 -4.103 1.00 64.34 C ATOM 742 CD GLU A 90 8.289 -1.690 -5.326 1.00 51.02 C ATOM 743 OE1 GLU A 90 8.613 -0.956 -6.289 1.00 3.32 O ATOM 744 OE2 GLU A 90 8.391 -2.938 -5.375 1.00 33.34 O ATOM 0 H GLU A 90 5.346 0.460 -2.759 1.00 21.20 H new ATOM 0 HA GLU A 90 8.138 0.564 -2.151 1.00 2.12 H new ATOM 0 HB2 GLU A 90 6.462 0.668 -4.678 1.00 60.13 H new ATOM 0 HB3 GLU A 90 8.197 0.910 -4.737 1.00 60.13 H new ATOM 0 HG2 GLU A 90 8.210 -1.310 -3.222 1.00 64.34 H new ATOM 0 HG3 GLU A 90 6.643 -1.560 -3.966 1.00 64.34 H new ATOM 751 N ASN A 91 6.606 3.348 -2.987 1.00 15.03 N ATOM 752 CA ASN A 91 6.766 4.795 -3.055 1.00 43.22 C ATOM 753 C ASN A 91 7.073 5.371 -1.678 1.00 14.30 C ATOM 754 O ASN A 91 8.033 6.128 -1.512 1.00 0.54 O ATOM 755 CB ASN A 91 5.513 5.460 -3.647 1.00 3.14 C ATOM 756 CG ASN A 91 5.559 5.410 -5.164 1.00 13.42 C ATOM 757 OD1 ASN A 91 6.147 6.290 -5.789 1.00 40.54 O ATOM 758 ND2 ASN A 91 5.030 4.362 -5.768 1.00 12.04 N ATOM 0 H ASN A 91 5.643 3.028 -3.092 1.00 15.03 H new ATOM 0 HA ASN A 91 7.609 5.007 -3.713 1.00 43.22 H new ATOM 0 HB2 ASN A 91 4.618 4.952 -3.286 1.00 3.14 H new ATOM 0 HB3 ASN A 91 5.449 6.495 -3.312 1.00 3.14 H new ATOM 0 HD21 ASN A 91 5.103 4.266 -6.781 1.00 12.04 H new ATOM 0 HD22 ASN A 91 4.548 3.648 -5.222 1.00 12.04 H new ATOM 765 N THR A 92 6.258 5.005 -0.692 1.00 31.55 N ATOM 766 CA THR A 92 6.370 5.474 0.678 1.00 34.31 C ATOM 767 C THR A 92 7.571 4.849 1.398 1.00 71.24 C ATOM 768 O THR A 92 8.334 5.554 2.065 1.00 40.05 O ATOM 769 CB THR A 92 5.062 5.111 1.417 1.00 45.51 C ATOM 770 OG1 THR A 92 4.903 3.711 1.461 1.00 3.50 O ATOM 771 CG2 THR A 92 3.780 5.679 0.803 1.00 63.53 C ATOM 0 H THR A 92 5.483 4.357 -0.832 1.00 31.55 H new ATOM 0 HA THR A 92 6.527 6.553 0.673 1.00 34.31 H new ATOM 0 HB THR A 92 5.183 5.561 2.402 1.00 45.51 H new ATOM 0 HG1 THR A 92 4.573 3.392 0.595 1.00 3.50 H new ATOM 0 HG21 THR A 92 2.922 5.365 1.397 1.00 63.53 H new ATOM 0 HG22 THR A 92 3.834 6.768 0.790 1.00 63.53 H new ATOM 0 HG23 THR A 92 3.670 5.309 -0.216 1.00 63.53 H new ATOM 779 N GLY A 93 7.798 3.553 1.191 1.00 44.41 N ATOM 780 CA GLY A 93 8.855 2.760 1.792 1.00 12.12 C ATOM 781 C GLY A 93 8.402 2.053 3.077 1.00 4.20 C ATOM 782 O GLY A 93 9.207 1.306 3.640 1.00 2.31 O ATOM 0 H GLY A 93 7.213 3.002 0.563 1.00 44.41 H new ATOM 0 HA2 GLY A 93 9.199 2.016 1.074 1.00 12.12 H new ATOM 0 HA3 GLY A 93 9.705 3.404 2.016 1.00 12.12 H new ATOM 786 N SER A 94 7.192 2.291 3.604 1.00 33.41 N ATOM 787 CA SER A 94 6.720 1.646 4.823 1.00 45.11 C ATOM 788 C SER A 94 5.220 1.372 4.792 1.00 12.03 C ATOM 789 O SER A 94 4.437 2.049 4.119 1.00 73.22 O ATOM 790 CB SER A 94 7.151 2.475 6.033 1.00 72.14 C ATOM 791 OG SER A 94 7.171 1.636 7.166 1.00 32.20 O ATOM 0 H SER A 94 6.519 2.937 3.192 1.00 33.41 H new ATOM 0 HA SER A 94 7.182 0.662 4.903 1.00 45.11 H new ATOM 0 HB2 SER A 94 8.137 2.907 5.864 1.00 72.14 H new ATOM 0 HB3 SER A 94 6.462 3.305 6.188 1.00 72.14 H new ATOM 0 HG SER A 94 7.448 2.153 7.951 1.00 32.20 H new ATOM 797 N VAL A 95 4.837 0.333 5.527 1.00 52.03 N ATOM 798 CA VAL A 95 3.465 -0.124 5.699 1.00 12.42 C ATOM 799 C VAL A 95 2.737 0.959 6.465 1.00 3.20 C ATOM 800 O VAL A 95 1.684 1.410 6.040 1.00 73.41 O ATOM 801 CB VAL A 95 3.456 -1.430 6.516 1.00 4.10 C ATOM 802 CG1 VAL A 95 2.086 -1.894 7.020 1.00 71.12 C ATOM 803 CG2 VAL A 95 4.087 -2.556 5.705 1.00 31.11 C ATOM 0 H VAL A 95 5.507 -0.239 6.042 1.00 52.03 H new ATOM 0 HA VAL A 95 2.988 -0.314 4.737 1.00 12.42 H new ATOM 0 HB VAL A 95 4.034 -1.194 7.409 1.00 4.10 H new ATOM 0 HG11 VAL A 95 2.200 -2.821 7.581 1.00 71.12 H new ATOM 0 HG12 VAL A 95 1.658 -1.128 7.667 1.00 71.12 H new ATOM 0 HG13 VAL A 95 1.424 -2.063 6.171 1.00 71.12 H new ATOM 0 HG21 VAL A 95 4.077 -3.476 6.290 1.00 31.11 H new ATOM 0 HG22 VAL A 95 3.520 -2.704 4.786 1.00 31.11 H new ATOM 0 HG23 VAL A 95 5.116 -2.294 5.459 1.00 31.11 H new ATOM 813 N GLU A 96 3.328 1.380 7.575 1.00 24.32 N ATOM 814 CA GLU A 96 2.806 2.382 8.473 1.00 64.44 C ATOM 815 C GLU A 96 2.433 3.663 7.735 1.00 1.10 C ATOM 816 O GLU A 96 1.315 4.138 7.905 1.00 24.34 O ATOM 817 CB GLU A 96 3.823 2.539 9.597 1.00 1.11 C ATOM 818 CG GLU A 96 5.060 3.353 9.244 1.00 11.11 C ATOM 819 CD GLU A 96 6.181 3.204 10.270 1.00 63.13 C ATOM 820 OE1 GLU A 96 6.302 2.153 10.942 1.00 64.43 O ATOM 821 OE2 GLU A 96 6.966 4.171 10.381 1.00 33.34 O ATOM 0 H GLU A 96 4.227 1.010 7.882 1.00 24.32 H new ATOM 0 HA GLU A 96 1.858 2.081 8.919 1.00 64.44 H new ATOM 0 HB2 GLU A 96 3.330 3.008 10.448 1.00 1.11 H new ATOM 0 HB3 GLU A 96 4.140 1.547 9.919 1.00 1.11 H new ATOM 0 HG2 GLU A 96 5.426 3.043 8.265 1.00 11.11 H new ATOM 0 HG3 GLU A 96 4.786 4.405 9.163 1.00 11.11 H new ATOM 828 N GLU A 97 3.310 4.167 6.860 1.00 0.23 N ATOM 829 CA GLU A 97 3.050 5.376 6.090 1.00 14.01 C ATOM 830 C GLU A 97 1.856 5.116 5.168 1.00 34.33 C ATOM 831 O GLU A 97 0.959 5.945 5.051 1.00 22.52 O ATOM 832 CB GLU A 97 4.303 5.758 5.289 1.00 74.23 C ATOM 833 CG GLU A 97 4.179 7.149 4.645 1.00 4.01 C ATOM 834 CD GLU A 97 4.249 8.273 5.683 1.00 33.22 C ATOM 835 OE1 GLU A 97 5.299 8.404 6.357 1.00 73.34 O ATOM 836 OE2 GLU A 97 3.270 9.040 5.832 1.00 20.23 O ATOM 0 H GLU A 97 4.218 3.744 6.670 1.00 0.23 H new ATOM 0 HA GLU A 97 2.812 6.209 6.751 1.00 14.01 H new ATOM 0 HB2 GLU A 97 5.172 5.740 5.947 1.00 74.23 H new ATOM 0 HB3 GLU A 97 4.476 5.014 4.512 1.00 74.23 H new ATOM 0 HG2 GLU A 97 4.976 7.282 3.913 1.00 4.01 H new ATOM 0 HG3 GLU A 97 3.235 7.214 4.104 1.00 4.01 H new ATOM 843 N THR A 98 1.825 3.946 4.529 1.00 40.13 N ATOM 844 CA THR A 98 0.759 3.527 3.631 1.00 11.42 C ATOM 845 C THR A 98 -0.580 3.446 4.383 1.00 40.02 C ATOM 846 O THR A 98 -1.632 3.806 3.857 1.00 12.03 O ATOM 847 CB THR A 98 1.168 2.214 2.959 1.00 4.20 C ATOM 848 OG1 THR A 98 2.404 2.398 2.299 1.00 40.34 O ATOM 849 CG2 THR A 98 0.194 1.817 1.859 1.00 12.51 C ATOM 0 H THR A 98 2.562 3.248 4.627 1.00 40.13 H new ATOM 0 HA THR A 98 0.606 4.263 2.842 1.00 11.42 H new ATOM 0 HB THR A 98 1.202 1.456 3.742 1.00 4.20 H new ATOM 0 HG1 THR A 98 3.129 2.405 2.958 1.00 40.34 H new ATOM 0 HG21 THR A 98 0.519 0.880 1.406 1.00 12.51 H new ATOM 0 HG22 THR A 98 -0.802 1.689 2.283 1.00 12.51 H new ATOM 0 HG23 THR A 98 0.167 2.597 1.098 1.00 12.51 H new ATOM 857 N VAL A 99 -0.554 3.007 5.631 1.00 14.51 N ATOM 858 CA VAL A 99 -1.727 2.885 6.485 1.00 22.21 C ATOM 859 C VAL A 99 -2.170 4.286 6.934 1.00 74.12 C ATOM 860 O VAL A 99 -3.373 4.542 7.014 1.00 54.24 O ATOM 861 CB VAL A 99 -1.400 1.916 7.646 1.00 4.25 C ATOM 862 CG1 VAL A 99 -2.455 1.890 8.751 1.00 31.11 C ATOM 863 CG2 VAL A 99 -1.296 0.474 7.124 1.00 13.43 C ATOM 0 H VAL A 99 0.308 2.717 6.092 1.00 14.51 H new ATOM 0 HA VAL A 99 -2.576 2.455 5.954 1.00 22.21 H new ATOM 0 HB VAL A 99 -0.461 2.286 8.059 1.00 4.25 H new ATOM 0 HG11 VAL A 99 -2.152 1.187 9.527 1.00 31.11 H new ATOM 0 HG12 VAL A 99 -2.555 2.886 9.183 1.00 31.11 H new ATOM 0 HG13 VAL A 99 -3.412 1.578 8.333 1.00 31.11 H new ATOM 0 HG21 VAL A 99 -1.066 -0.197 7.952 1.00 13.43 H new ATOM 0 HG22 VAL A 99 -2.244 0.181 6.673 1.00 13.43 H new ATOM 0 HG23 VAL A 99 -0.505 0.414 6.377 1.00 13.43 H new ATOM 873 N GLU A 100 -1.229 5.200 7.179 1.00 5.14 N ATOM 874 CA GLU A 100 -1.475 6.573 7.613 1.00 23.20 C ATOM 875 C GLU A 100 -2.095 7.386 6.476 1.00 65.33 C ATOM 876 O GLU A 100 -3.017 8.172 6.697 1.00 14.00 O ATOM 877 CB GLU A 100 -0.168 7.205 8.114 1.00 25.45 C ATOM 878 CG GLU A 100 0.156 6.704 9.531 1.00 71.23 C ATOM 879 CD GLU A 100 1.437 7.298 10.119 1.00 45.25 C ATOM 880 OE1 GLU A 100 2.447 7.488 9.409 1.00 25.32 O ATOM 881 OE2 GLU A 100 1.404 7.673 11.321 1.00 14.12 O ATOM 0 H GLU A 100 -0.235 4.994 7.076 1.00 5.14 H new ATOM 0 HA GLU A 100 -2.185 6.569 8.440 1.00 23.20 H new ATOM 0 HB2 GLU A 100 0.648 6.955 7.437 1.00 25.45 H new ATOM 0 HB3 GLU A 100 -0.258 8.291 8.116 1.00 25.45 H new ATOM 0 HG2 GLU A 100 -0.679 6.942 10.190 1.00 71.23 H new ATOM 0 HG3 GLU A 100 0.247 5.618 9.510 1.00 71.23 H new ATOM 888 N ARG A 101 -1.623 7.197 5.244 1.00 40.51 N ATOM 889 CA ARG A 101 -2.168 7.905 4.088 1.00 61.54 C ATOM 890 C ARG A 101 -3.509 7.285 3.682 1.00 15.13 C ATOM 891 O ARG A 101 -4.420 7.956 3.205 1.00 43.02 O ATOM 892 CB ARG A 101 -1.140 7.931 2.971 1.00 73.25 C ATOM 893 CG ARG A 101 -0.841 6.530 2.441 1.00 13.42 C ATOM 894 CD ARG A 101 0.401 6.462 1.572 1.00 41.15 C ATOM 895 NE ARG A 101 0.311 7.505 0.561 1.00 23.32 N ATOM 896 CZ ARG A 101 -0.460 7.501 -0.529 1.00 3.33 C ATOM 897 NH1 ARG A 101 -0.950 6.371 -1.024 1.00 1.12 N ATOM 898 NH2 ARG A 101 -0.788 8.638 -1.119 1.00 23.23 N ATOM 0 H ARG A 101 -0.861 6.556 5.021 1.00 40.51 H new ATOM 0 HA ARG A 101 -2.377 8.945 4.338 1.00 61.54 H new ATOM 0 HB2 ARG A 101 -1.504 8.557 2.157 1.00 73.25 H new ATOM 0 HB3 ARG A 101 -0.219 8.386 3.336 1.00 73.25 H new ATOM 0 HG2 ARG A 101 -0.722 5.849 3.284 1.00 13.42 H new ATOM 0 HG3 ARG A 101 -1.697 6.178 1.865 1.00 13.42 H new ATOM 0 HD2 ARG A 101 1.296 6.598 2.179 1.00 41.15 H new ATOM 0 HD3 ARG A 101 0.481 5.483 1.101 1.00 41.15 H new ATOM 0 HE ARG A 101 0.900 8.326 0.700 1.00 23.32 H new ATOM 0 HH11 ARG A 101 -0.740 5.482 -0.570 1.00 1.12 H new ATOM 0 HH12 ARG A 101 -1.537 6.392 -1.858 1.00 1.12 H new ATOM 0 HH21 ARG A 101 -0.452 9.524 -0.742 1.00 23.23 H new ATOM 0 HH22 ARG A 101 -1.377 8.629 -1.952 1.00 23.23 H new ATOM 912 N TYR A 102 -3.665 5.993 3.922 1.00 23.30 N ATOM 913 CA TYR A 102 -4.909 5.282 3.646 1.00 25.43 C ATOM 914 C TYR A 102 -6.012 5.846 4.542 1.00 74.23 C ATOM 915 O TYR A 102 -7.036 6.294 4.030 1.00 64.41 O ATOM 916 CB TYR A 102 -4.736 3.791 3.898 1.00 11.53 C ATOM 917 CG TYR A 102 -6.021 3.086 4.256 1.00 73.53 C ATOM 918 CD1 TYR A 102 -7.067 2.984 3.322 1.00 54.11 C ATOM 919 CD2 TYR A 102 -6.209 2.648 5.577 1.00 54.44 C ATOM 920 CE1 TYR A 102 -8.278 2.377 3.692 1.00 3.00 C ATOM 921 CE2 TYR A 102 -7.421 2.055 5.957 1.00 52.33 C ATOM 922 CZ TYR A 102 -8.455 1.890 5.005 1.00 0.44 C ATOM 923 OH TYR A 102 -9.606 1.235 5.322 1.00 3.40 O ATOM 0 H TYR A 102 -2.931 5.403 4.315 1.00 23.30 H new ATOM 0 HA TYR A 102 -5.181 5.419 2.600 1.00 25.43 H new ATOM 0 HB2 TYR A 102 -4.313 3.327 3.007 1.00 11.53 H new ATOM 0 HB3 TYR A 102 -4.016 3.648 4.704 1.00 11.53 H new ATOM 0 HD1 TYR A 102 -6.939 3.372 2.322 1.00 54.11 H new ATOM 0 HD2 TYR A 102 -5.418 2.768 6.302 1.00 54.44 H new ATOM 0 HE1 TYR A 102 -9.076 2.283 2.970 1.00 3.00 H new ATOM 0 HE2 TYR A 102 -7.565 1.724 6.975 1.00 52.33 H new ATOM 0 HH TYR A 102 -9.578 0.960 6.262 1.00 3.40 H new ATOM 933 N LEU A 103 -5.801 5.871 5.864 1.00 11.44 N ATOM 934 CA LEU A 103 -6.785 6.387 6.817 1.00 15.30 C ATOM 935 C LEU A 103 -7.142 7.857 6.587 1.00 44.32 C ATOM 936 O LEU A 103 -8.198 8.291 7.056 1.00 45.32 O ATOM 937 CB LEU A 103 -6.394 6.083 8.268 1.00 32.24 C ATOM 938 CG LEU A 103 -5.082 6.679 8.803 1.00 42.42 C ATOM 939 CD1 LEU A 103 -5.234 8.109 9.329 1.00 1.15 C ATOM 940 CD2 LEU A 103 -4.549 5.807 9.946 1.00 61.33 C ATOM 0 H LEU A 103 -4.943 5.534 6.300 1.00 11.44 H new ATOM 0 HA LEU A 103 -7.709 5.841 6.624 1.00 15.30 H new ATOM 0 HB2 LEU A 103 -7.204 6.428 8.911 1.00 32.24 H new ATOM 0 HB3 LEU A 103 -6.338 5.000 8.379 1.00 32.24 H new ATOM 0 HG LEU A 103 -4.393 6.705 7.959 1.00 42.42 H new ATOM 0 HD11 LEU A 103 -4.271 8.468 9.691 1.00 1.15 H new ATOM 0 HD12 LEU A 103 -5.584 8.757 8.525 1.00 1.15 H new ATOM 0 HD13 LEU A 103 -5.956 8.122 10.146 1.00 1.15 H new ATOM 0 HD21 LEU A 103 -3.619 6.231 10.324 1.00 61.33 H new ATOM 0 HD22 LEU A 103 -5.284 5.771 10.750 1.00 61.33 H new ATOM 0 HD23 LEU A 103 -4.364 4.798 9.578 1.00 61.33 H new ATOM 952 N ARG A 104 -6.289 8.627 5.898 1.00 52.24 N ATOM 953 CA ARG A 104 -6.568 10.041 5.582 1.00 43.04 C ATOM 954 C ARG A 104 -7.255 10.146 4.204 1.00 0.20 C ATOM 955 O ARG A 104 -7.696 11.223 3.792 1.00 71.23 O ATOM 956 CB ARG A 104 -5.335 10.945 5.765 1.00 3.30 C ATOM 957 CG ARG A 104 -4.356 10.865 4.599 1.00 3.05 C ATOM 958 CD ARG A 104 -2.973 11.459 4.852 1.00 63.15 C ATOM 959 NE ARG A 104 -2.945 12.912 4.712 1.00 3.11 N ATOM 960 CZ ARG A 104 -1.816 13.626 4.667 1.00 14.53 C ATOM 961 NH1 ARG A 104 -0.631 13.047 4.850 1.00 3.54 N ATOM 962 NH2 ARG A 104 -1.879 14.927 4.422 1.00 73.21 N ATOM 0 H ARG A 104 -5.392 8.294 5.545 1.00 52.24 H new ATOM 0 HA ARG A 104 -7.277 10.435 6.310 1.00 43.04 H new ATOM 0 HB2 ARG A 104 -5.664 11.977 5.886 1.00 3.30 H new ATOM 0 HB3 ARG A 104 -4.820 10.665 6.684 1.00 3.30 H new ATOM 0 HG2 ARG A 104 -4.236 9.818 4.321 1.00 3.05 H new ATOM 0 HG3 ARG A 104 -4.798 11.374 3.742 1.00 3.05 H new ATOM 0 HD2 ARG A 104 -2.645 11.189 5.856 1.00 63.15 H new ATOM 0 HD3 ARG A 104 -2.261 11.018 4.155 1.00 63.15 H new ATOM 0 HE ARG A 104 -3.834 13.408 4.645 1.00 3.11 H new ATOM 0 HH11 ARG A 104 -0.575 12.044 5.028 1.00 3.54 H new ATOM 0 HH12 ARG A 104 0.221 13.606 4.812 1.00 3.54 H new ATOM 0 HH21 ARG A 104 -2.783 15.374 4.270 1.00 73.21 H new ATOM 0 HH22 ARG A 104 -1.023 15.481 4.386 1.00 73.21 H new ATOM 976 N GLY A 105 -7.364 9.024 3.489 1.00 62.44 N ATOM 977 CA GLY A 105 -7.998 8.885 2.198 1.00 51.24 C ATOM 978 C GLY A 105 -7.200 9.499 1.070 1.00 44.04 C ATOM 979 O GLY A 105 -7.803 10.108 0.184 1.00 60.21 O ATOM 0 H GLY A 105 -6.985 8.139 3.827 1.00 62.44 H new ATOM 0 HA2 GLY A 105 -8.153 7.826 1.989 1.00 51.24 H new ATOM 0 HA3 GLY A 105 -8.983 9.351 2.233 1.00 51.24 H new ATOM 983 N ASP A 106 -5.877 9.409 1.115 1.00 63.13 N ATOM 984 CA ASP A 106 -5.030 9.963 0.062 1.00 0.21 C ATOM 985 C ASP A 106 -5.176 9.128 -1.235 1.00 11.33 C ATOM 986 O ASP A 106 -5.969 8.183 -1.297 1.00 20.41 O ATOM 987 CB ASP A 106 -3.592 10.047 0.587 1.00 33.42 C ATOM 988 CG ASP A 106 -2.688 10.968 -0.246 1.00 45.41 C ATOM 989 OD1 ASP A 106 -3.153 11.591 -1.226 1.00 34.23 O ATOM 990 OD2 ASP A 106 -1.466 10.993 0.024 1.00 0.03 O ATOM 0 H ASP A 106 -5.364 8.956 1.872 1.00 63.13 H new ATOM 0 HA ASP A 106 -5.339 10.974 -0.203 1.00 0.21 H new ATOM 0 HB2 ASP A 106 -3.610 10.404 1.617 1.00 33.42 H new ATOM 0 HB3 ASP A 106 -3.161 9.046 0.604 1.00 33.42 H new ATOM 995 N GLU A 107 -4.455 9.470 -2.299 1.00 61.42 N ATOM 996 CA GLU A 107 -4.467 8.804 -3.596 1.00 12.11 C ATOM 997 C GLU A 107 -3.611 7.546 -3.596 1.00 11.31 C ATOM 998 O GLU A 107 -2.454 7.554 -3.157 1.00 35.55 O ATOM 999 CB GLU A 107 -3.914 9.747 -4.667 1.00 32.13 C ATOM 1000 CG GLU A 107 -4.893 10.863 -5.026 1.00 15.00 C ATOM 1001 CD GLU A 107 -4.277 11.743 -6.106 1.00 20.45 C ATOM 1002 OE1 GLU A 107 -4.354 11.386 -7.303 1.00 35.31 O ATOM 1003 OE2 GLU A 107 -3.684 12.788 -5.756 1.00 73.32 O ATOM 0 H GLU A 107 -3.812 10.262 -2.277 1.00 61.42 H new ATOM 0 HA GLU A 107 -5.501 8.531 -3.806 1.00 12.11 H new ATOM 0 HB2 GLU A 107 -2.981 10.186 -4.313 1.00 32.13 H new ATOM 0 HB3 GLU A 107 -3.677 9.174 -5.563 1.00 32.13 H new ATOM 0 HG2 GLU A 107 -5.833 10.439 -5.379 1.00 15.00 H new ATOM 0 HG3 GLU A 107 -5.124 11.459 -4.143 1.00 15.00 H new ATOM 1010 N PHE A 108 -4.167 6.484 -4.164 1.00 24.21 N ATOM 1011 CA PHE A 108 -3.561 5.182 -4.317 1.00 2.41 C ATOM 1012 C PHE A 108 -3.721 4.811 -5.778 1.00 33.24 C ATOM 1013 O PHE A 108 -4.831 4.577 -6.255 1.00 72.41 O ATOM 1014 CB PHE A 108 -4.235 4.151 -3.414 1.00 11.03 C ATOM 1015 CG PHE A 108 -3.794 4.228 -1.976 1.00 63.21 C ATOM 1016 CD1 PHE A 108 -4.339 5.192 -1.115 1.00 1.05 C ATOM 1017 CD2 PHE A 108 -2.822 3.333 -1.502 1.00 40.51 C ATOM 1018 CE1 PHE A 108 -3.925 5.255 0.221 1.00 35.33 C ATOM 1019 CE2 PHE A 108 -2.465 3.345 -0.149 1.00 60.21 C ATOM 1020 CZ PHE A 108 -3.015 4.304 0.713 1.00 3.11 C ATOM 0 H PHE A 108 -5.110 6.518 -4.551 1.00 24.21 H new ATOM 0 HA PHE A 108 -2.510 5.202 -4.027 1.00 2.41 H new ATOM 0 HB2 PHE A 108 -5.315 4.290 -3.462 1.00 11.03 H new ATOM 0 HB3 PHE A 108 -4.024 3.152 -3.797 1.00 11.03 H new ATOM 0 HD1 PHE A 108 -5.079 5.887 -1.483 1.00 1.05 H new ATOM 0 HD2 PHE A 108 -2.351 2.637 -2.180 1.00 40.51 H new ATOM 0 HE1 PHE A 108 -4.303 6.031 0.870 1.00 35.33 H new ATOM 0 HE2 PHE A 108 -1.766 2.615 0.231 1.00 60.21 H new ATOM 0 HZ PHE A 108 -2.739 4.312 1.757 1.00 3.11 H new ATOM 1030 N SER A 109 -2.614 4.791 -6.487 1.00 1.00 N ATOM 1031 CA SER A 109 -2.539 4.441 -7.894 1.00 23.41 C ATOM 1032 C SER A 109 -2.160 2.957 -7.995 1.00 31.33 C ATOM 1033 O SER A 109 -1.940 2.290 -6.976 1.00 60.44 O ATOM 1034 CB SER A 109 -1.546 5.389 -8.567 1.00 23.43 C ATOM 1035 OG SER A 109 -1.957 6.720 -8.294 1.00 1.00 O ATOM 0 H SER A 109 -1.706 5.026 -6.087 1.00 1.00 H new ATOM 0 HA SER A 109 -3.489 4.560 -8.415 1.00 23.41 H new ATOM 0 HB2 SER A 109 -0.538 5.216 -8.189 1.00 23.43 H new ATOM 0 HB3 SER A 109 -1.518 5.212 -9.642 1.00 23.43 H new ATOM 0 HG SER A 109 -1.333 7.348 -8.715 1.00 1.00 H new ATOM 1041 N PHE A 110 -2.152 2.404 -9.205 1.00 53.44 N ATOM 1042 CA PHE A 110 -1.813 1.004 -9.428 1.00 62.12 C ATOM 1043 C PHE A 110 -0.351 0.877 -9.861 1.00 23.40 C ATOM 1044 O PHE A 110 0.200 1.831 -10.410 1.00 24.21 O ATOM 1045 CB PHE A 110 -2.765 0.407 -10.467 1.00 42.02 C ATOM 1046 CG PHE A 110 -4.096 -0.007 -9.879 1.00 73.41 C ATOM 1047 CD1 PHE A 110 -5.134 0.928 -9.723 1.00 34.23 C ATOM 1048 CD2 PHE A 110 -4.290 -1.335 -9.457 1.00 23.30 C ATOM 1049 CE1 PHE A 110 -6.353 0.536 -9.145 1.00 2.24 C ATOM 1050 CE2 PHE A 110 -5.513 -1.730 -8.897 1.00 0.04 C ATOM 1051 CZ PHE A 110 -6.536 -0.790 -8.714 1.00 53.05 C ATOM 0 H PHE A 110 -2.381 2.915 -10.058 1.00 53.44 H new ATOM 0 HA PHE A 110 -1.929 0.445 -8.500 1.00 62.12 H new ATOM 0 HB2 PHE A 110 -2.935 1.137 -11.258 1.00 42.02 H new ATOM 0 HB3 PHE A 110 -2.293 -0.460 -10.929 1.00 42.02 H new ATOM 0 HD1 PHE A 110 -4.994 1.949 -10.048 1.00 34.23 H new ATOM 0 HD2 PHE A 110 -3.492 -2.055 -9.565 1.00 23.30 H new ATOM 0 HE1 PHE A 110 -7.151 1.255 -9.031 1.00 2.24 H new ATOM 0 HE2 PHE A 110 -5.667 -2.759 -8.607 1.00 0.04 H new ATOM 0 HZ PHE A 110 -7.463 -1.083 -8.243 1.00 53.05 H new ATOM 1061 N PRO A 111 0.283 -0.289 -9.637 1.00 62.52 N ATOM 1062 CA PRO A 111 1.668 -0.495 -10.020 1.00 71.21 C ATOM 1063 C PRO A 111 1.826 -0.553 -11.540 1.00 14.31 C ATOM 1064 O PRO A 111 0.855 -0.797 -12.268 1.00 42.01 O ATOM 1065 CB PRO A 111 2.098 -1.820 -9.379 1.00 72.11 C ATOM 1066 CG PRO A 111 0.796 -2.568 -9.124 1.00 12.10 C ATOM 1067 CD PRO A 111 -0.264 -1.475 -8.997 1.00 32.32 C ATOM 0 HA PRO A 111 2.290 0.333 -9.680 1.00 71.21 H new ATOM 0 HB2 PRO A 111 2.756 -2.384 -10.040 1.00 72.11 H new ATOM 0 HB3 PRO A 111 2.646 -1.652 -8.452 1.00 72.11 H new ATOM 0 HG2 PRO A 111 0.565 -3.250 -9.942 1.00 12.10 H new ATOM 0 HG3 PRO A 111 0.856 -3.168 -8.216 1.00 12.10 H new ATOM 0 HD2 PRO A 111 -1.194 -1.780 -9.477 1.00 32.32 H new ATOM 0 HD3 PRO A 111 -0.495 -1.279 -7.950 1.00 32.32 H new ATOM 1075 N PRO A 112 3.066 -0.401 -12.031 1.00 14.10 N ATOM 1076 CA PRO A 112 3.338 -0.455 -13.453 1.00 12.43 C ATOM 1077 C PRO A 112 2.913 -1.820 -13.998 1.00 53.03 C ATOM 1078 O PRO A 112 3.040 -2.859 -13.336 1.00 2.32 O ATOM 1079 CB PRO A 112 4.834 -0.170 -13.598 1.00 40.45 C ATOM 1080 CG PRO A 112 5.412 -0.508 -12.226 1.00 45.02 C ATOM 1081 CD PRO A 112 4.282 -0.119 -11.284 1.00 2.00 C ATOM 0 HA PRO A 112 2.777 0.277 -14.034 1.00 12.43 H new ATOM 0 HB2 PRO A 112 5.282 -0.782 -14.381 1.00 40.45 H new ATOM 0 HB3 PRO A 112 5.018 0.871 -13.862 1.00 40.45 H new ATOM 0 HG2 PRO A 112 5.664 -1.565 -12.142 1.00 45.02 H new ATOM 0 HG3 PRO A 112 6.323 0.054 -12.020 1.00 45.02 H new ATOM 0 HD2 PRO A 112 4.321 -0.695 -10.359 1.00 2.00 H new ATOM 0 HD3 PRO A 112 4.342 0.934 -11.007 1.00 2.00 H new ATOM 1089 N GLY A 113 2.408 -1.824 -15.226 1.00 22.22 N ATOM 1090 CA GLY A 113 1.935 -3.009 -15.919 1.00 73.33 C ATOM 1091 C GLY A 113 0.486 -3.358 -15.585 1.00 60.25 C ATOM 1092 O GLY A 113 -0.086 -4.227 -16.237 1.00 64.42 O ATOM 0 H GLY A 113 2.315 -0.974 -15.782 1.00 22.22 H new ATOM 0 HA2 GLY A 113 2.027 -2.855 -16.994 1.00 73.33 H new ATOM 0 HA3 GLY A 113 2.575 -3.853 -15.662 1.00 73.33 H new ATOM 1096 N PHE A 114 -0.111 -2.749 -14.554 1.00 62.14 N ATOM 1097 CA PHE A 114 -1.499 -3.031 -14.212 1.00 65.13 C ATOM 1098 C PHE A 114 -2.396 -2.324 -15.228 1.00 2.00 C ATOM 1099 O PHE A 114 -3.364 -2.899 -15.725 1.00 14.12 O ATOM 1100 CB PHE A 114 -1.793 -2.550 -12.791 1.00 32.20 C ATOM 1101 CG PHE A 114 -3.166 -2.960 -12.302 1.00 40.02 C ATOM 1102 CD1 PHE A 114 -4.299 -2.191 -12.630 1.00 40.31 C ATOM 1103 CD2 PHE A 114 -3.317 -4.143 -11.555 1.00 42.42 C ATOM 1104 CE1 PHE A 114 -5.573 -2.605 -12.208 1.00 1.31 C ATOM 1105 CE2 PHE A 114 -4.588 -4.543 -11.111 1.00 65.53 C ATOM 1106 CZ PHE A 114 -5.716 -3.770 -11.432 1.00 64.44 C ATOM 0 H PHE A 114 0.345 -2.065 -13.950 1.00 62.14 H new ATOM 0 HA PHE A 114 -1.691 -4.103 -14.245 1.00 65.13 H new ATOM 0 HB2 PHE A 114 -1.038 -2.949 -12.114 1.00 32.20 H new ATOM 0 HB3 PHE A 114 -1.710 -1.464 -12.756 1.00 32.20 H new ATOM 0 HD1 PHE A 114 -4.188 -1.284 -13.205 1.00 40.31 H new ATOM 0 HD2 PHE A 114 -2.452 -4.746 -11.322 1.00 42.42 H new ATOM 0 HE1 PHE A 114 -6.445 -2.028 -12.480 1.00 1.31 H new ATOM 0 HE2 PHE A 114 -4.698 -5.443 -10.524 1.00 65.53 H new ATOM 0 HZ PHE A 114 -6.693 -4.070 -11.083 1.00 64.44 H new ATOM 1116 N GLU A 115 -2.083 -1.053 -15.488 1.00 60.14 N ATOM 1117 CA GLU A 115 -2.789 -0.197 -16.430 1.00 3.32 C ATOM 1118 C GLU A 115 -2.359 -0.551 -17.850 1.00 32.22 C ATOM 1119 O GLU A 115 -3.094 -0.225 -18.794 1.00 53.05 O ATOM 1120 CB GLU A 115 -2.489 1.287 -16.148 1.00 60.11 C ATOM 1121 CG GLU A 115 -2.688 1.739 -14.690 1.00 40.33 C ATOM 1122 CD GLU A 115 -2.455 3.253 -14.570 1.00 74.31 C ATOM 1123 OE1 GLU A 115 -3.310 4.028 -15.056 1.00 22.11 O ATOM 1124 OE2 GLU A 115 -1.383 3.686 -14.076 1.00 61.41 O ATOM 0 H GLU A 115 -1.304 -0.580 -15.030 1.00 60.14 H new ATOM 0 HA GLU A 115 -3.861 -0.357 -16.318 1.00 3.32 H new ATOM 0 HB2 GLU A 115 -1.458 1.492 -16.436 1.00 60.11 H new ATOM 0 HB3 GLU A 115 -3.126 1.896 -16.789 1.00 60.11 H new ATOM 0 HG2 GLU A 115 -3.696 1.491 -14.359 1.00 40.33 H new ATOM 0 HG3 GLU A 115 -1.998 1.204 -14.038 1.00 40.33 H new