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 -169:sc= 1.11 USER MOD Set 1.2: A 98 THR OG1 : rot 86:sc= 2.31 USER MOD Set 2.1: A 66 THR OG1 : rot -169:sc= 0.0463 USER MOD Set 2.2: A 68 GLN : amide:sc= -0.586 X(o=-0.54,f=-0.47) USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.0076) USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.00168 USER MOD Single : A 69 MET CE :methyl 170:sc=-0.00672 (180deg=-0.0957) USER MOD Single : A 72 THR OG1 : rot 87:sc= 0.77 USER MOD Single : A 74 GLN : amide:sc= 0.923 K(o=0.92,f=-0.26) USER MOD Single : A 75 ASN : amide:sc= -0.112 X(o=-0.11,f=-0.036) USER MOD Single : A 79 ASN : amide:sc= 0.862 K(o=0.86,f=-0.021) USER MOD Single : A 81 HIS : no HD1:sc= -1.76 K(o=-1.8,f=-8.3!) USER MOD Single : A 84 GLN : amide:sc= -0.0189 K(o=-0.019,f=-4.6!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 25:sc= 0.925 USER MOD Single : A 91 ASN : amide:sc= 0.865 K(o=0.87,f=0) USER MOD Single : A 94 SER OG : rot 180:sc= 0 USER MOD Single : A 102 TYR OH : rot 180:sc= -0.0626 USER MOD Single : A 109 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 302 N HIS A 63 11.396 1.837 -3.403 1.00 40.33 N ATOM 303 CA HIS A 63 12.068 1.092 -2.348 1.00 54.11 C ATOM 304 C HIS A 63 11.689 -0.396 -2.411 1.00 61.44 C ATOM 305 O HIS A 63 10.654 -0.730 -2.998 1.00 53.34 O ATOM 306 CB HIS A 63 11.650 1.733 -1.019 1.00 55.15 C ATOM 307 CG HIS A 63 12.249 3.092 -0.814 1.00 4.34 C ATOM 308 ND1 HIS A 63 13.588 3.405 -0.899 1.00 5.35 N ATOM 309 CD2 HIS A 63 11.566 4.225 -0.468 1.00 45.13 C ATOM 310 CE1 HIS A 63 13.713 4.709 -0.618 1.00 25.25 C ATOM 311 NE2 HIS A 63 12.514 5.240 -0.321 1.00 12.25 N ATOM 0 HA HIS A 63 13.151 1.135 -2.460 1.00 54.11 H new ATOM 0 HB2 HIS A 63 10.563 1.811 -0.985 1.00 55.15 H new ATOM 0 HB3 HIS A 63 11.949 1.082 -0.197 1.00 55.15 H new ATOM 0 HD2 HIS A 63 10.498 4.317 -0.334 1.00 45.13 H new ATOM 0 HE1 HIS A 63 14.644 5.256 -0.629 1.00 25.25 H new ATOM 0 HE2 HIS A 63 12.331 6.204 -0.041 1.00 12.25 H new ATOM 319 N PRO A 64 12.484 -1.298 -1.804 1.00 71.41 N ATOM 320 CA PRO A 64 12.226 -2.730 -1.794 1.00 34.54 C ATOM 321 C PRO A 64 11.142 -3.087 -0.779 1.00 0.33 C ATOM 322 O PRO A 64 11.093 -2.516 0.316 1.00 14.31 O ATOM 323 CB PRO A 64 13.551 -3.370 -1.368 1.00 24.03 C ATOM 324 CG PRO A 64 14.165 -2.320 -0.448 1.00 22.05 C ATOM 325 CD PRO A 64 13.726 -1.013 -1.101 1.00 32.11 C ATOM 0 HA PRO A 64 11.880 -3.076 -2.768 1.00 34.54 H new ATOM 0 HB2 PRO A 64 13.393 -4.316 -0.850 1.00 24.03 H new ATOM 0 HB3 PRO A 64 14.191 -3.579 -2.225 1.00 24.03 H new ATOM 0 HG2 PRO A 64 13.794 -2.408 0.573 1.00 22.05 H new ATOM 0 HG3 PRO A 64 15.251 -2.406 -0.401 1.00 22.05 H new ATOM 0 HD2 PRO A 64 13.578 -0.236 -0.351 1.00 32.11 H new ATOM 0 HD3 PRO A 64 14.487 -0.649 -1.791 1.00 32.11 H new ATOM 333 N VAL A 65 10.300 -4.063 -1.103 1.00 30.45 N ATOM 334 CA VAL A 65 9.226 -4.531 -0.223 1.00 4.51 C ATOM 335 C VAL A 65 9.211 -6.055 -0.186 1.00 25.42 C ATOM 336 O VAL A 65 9.905 -6.737 -0.951 1.00 1.25 O ATOM 337 CB VAL A 65 7.854 -3.909 -0.581 1.00 42.51 C ATOM 338 CG1 VAL A 65 7.905 -2.382 -0.520 1.00 55.14 C ATOM 339 CG2 VAL A 65 7.297 -4.295 -1.949 1.00 53.33 C ATOM 0 H VAL A 65 10.342 -4.559 -1.993 1.00 30.45 H new ATOM 0 HA VAL A 65 9.430 -4.182 0.789 1.00 4.51 H new ATOM 0 HB VAL A 65 7.185 -4.324 0.173 1.00 42.51 H new ATOM 0 HG11 VAL A 65 6.927 -1.975 -0.776 1.00 55.14 H new ATOM 0 HG12 VAL A 65 8.177 -2.067 0.488 1.00 55.14 H new ATOM 0 HG13 VAL A 65 8.648 -2.014 -1.228 1.00 55.14 H new ATOM 0 HG21 VAL A 65 6.334 -3.807 -2.101 1.00 53.33 H new ATOM 0 HG22 VAL A 65 7.991 -3.978 -2.727 1.00 53.33 H new ATOM 0 HG23 VAL A 65 7.167 -5.376 -1.997 1.00 53.33 H new ATOM 349 N THR A 66 8.466 -6.581 0.774 1.00 22.40 N ATOM 350 CA THR A 66 8.268 -7.991 1.023 1.00 55.20 C ATOM 351 C THR A 66 6.763 -8.258 1.027 1.00 63.05 C ATOM 352 O THR A 66 5.968 -7.339 1.241 1.00 34.22 O ATOM 353 CB THR A 66 8.955 -8.372 2.339 1.00 42.10 C ATOM 354 OG1 THR A 66 8.680 -7.399 3.325 1.00 72.42 O ATOM 355 CG2 THR A 66 10.466 -8.479 2.155 1.00 54.02 C ATOM 0 H THR A 66 7.956 -5.996 1.436 1.00 22.40 H new ATOM 0 HA THR A 66 8.717 -8.612 0.248 1.00 55.20 H new ATOM 0 HB THR A 66 8.567 -9.341 2.653 1.00 42.10 H new ATOM 0 HG1 THR A 66 9.255 -7.551 4.104 1.00 72.42 H new ATOM 0 HG21 THR A 66 10.930 -8.750 3.103 1.00 54.02 H new ATOM 0 HG22 THR A 66 10.689 -9.243 1.410 1.00 54.02 H new ATOM 0 HG23 THR A 66 10.861 -7.520 1.820 1.00 54.02 H new ATOM 363 N THR A 67 6.357 -9.513 0.855 1.00 74.42 N ATOM 364 CA THR A 67 4.953 -9.901 0.844 1.00 63.21 C ATOM 365 C THR A 67 4.272 -9.497 2.156 1.00 0.24 C ATOM 366 O THR A 67 3.141 -9.011 2.127 1.00 53.13 O ATOM 367 CB THR A 67 4.847 -11.409 0.571 1.00 32.33 C ATOM 368 OG1 THR A 67 5.666 -11.747 -0.541 1.00 45.13 O ATOM 369 CG2 THR A 67 3.402 -11.820 0.293 1.00 14.20 C ATOM 0 H THR A 67 6.999 -10.294 0.718 1.00 74.42 H new ATOM 0 HA THR A 67 4.429 -9.375 0.046 1.00 63.21 H new ATOM 0 HB THR A 67 5.186 -11.945 1.458 1.00 32.33 H new ATOM 0 HG1 THR A 67 5.601 -12.709 -0.715 1.00 45.13 H new ATOM 0 HG21 THR A 67 3.359 -12.893 0.103 1.00 14.20 H new ATOM 0 HG22 THR A 67 2.783 -11.579 1.157 1.00 14.20 H new ATOM 0 HG23 THR A 67 3.032 -11.282 -0.580 1.00 14.20 H new ATOM 377 N GLN A 68 4.979 -9.621 3.291 1.00 12.34 N ATOM 378 CA GLN A 68 4.434 -9.261 4.593 1.00 15.53 C ATOM 379 C GLN A 68 3.966 -7.808 4.625 1.00 4.13 C ATOM 380 O GLN A 68 2.955 -7.518 5.248 1.00 61.14 O ATOM 381 CB GLN A 68 5.430 -9.535 5.731 1.00 24.24 C ATOM 382 CG GLN A 68 6.770 -8.761 5.684 1.00 4.54 C ATOM 383 CD GLN A 68 8.040 -9.578 5.432 1.00 63.42 C ATOM 384 OE1 GLN A 68 9.149 -9.140 5.735 1.00 51.33 O ATOM 385 NE2 GLN A 68 7.975 -10.761 4.844 1.00 1.04 N ATOM 0 H GLN A 68 5.936 -9.972 3.324 1.00 12.34 H new ATOM 0 HA GLN A 68 3.565 -9.900 4.754 1.00 15.53 H new ATOM 0 HB2 GLN A 68 4.938 -9.306 6.676 1.00 24.24 H new ATOM 0 HB3 GLN A 68 5.653 -10.602 5.738 1.00 24.24 H new ATOM 0 HG2 GLN A 68 6.695 -8.003 4.904 1.00 4.54 H new ATOM 0 HG3 GLN A 68 6.889 -8.234 6.631 1.00 4.54 H new ATOM 0 HE21 GLN A 68 7.070 -11.151 4.581 1.00 1.04 H new ATOM 0 HE22 GLN A 68 8.830 -11.284 4.654 1.00 1.04 H new ATOM 394 N MET A 69 4.656 -6.889 3.943 1.00 35.02 N ATOM 395 CA MET A 69 4.247 -5.498 3.949 1.00 23.10 C ATOM 396 C MET A 69 2.869 -5.364 3.278 1.00 24.42 C ATOM 397 O MET A 69 2.028 -4.588 3.739 1.00 31.43 O ATOM 398 CB MET A 69 5.336 -4.669 3.251 1.00 70.32 C ATOM 399 CG MET A 69 6.662 -4.613 4.018 1.00 2.21 C ATOM 400 SD MET A 69 8.012 -3.783 3.123 1.00 33.01 S ATOM 401 CE MET A 69 7.583 -2.033 3.344 1.00 11.13 C ATOM 0 H MET A 69 5.489 -7.088 3.389 1.00 35.02 H new ATOM 0 HA MET A 69 4.139 -5.120 4.966 1.00 23.10 H new ATOM 0 HB2 MET A 69 5.518 -5.087 2.261 1.00 70.32 H new ATOM 0 HB3 MET A 69 4.968 -3.653 3.106 1.00 70.32 H new ATOM 0 HG2 MET A 69 6.499 -4.098 4.965 1.00 2.21 H new ATOM 0 HG3 MET A 69 6.972 -5.630 4.258 1.00 2.21 H new ATOM 0 HE1 MET A 69 8.410 -1.410 3.004 1.00 11.13 H new ATOM 0 HE2 MET A 69 6.691 -1.801 2.762 1.00 11.13 H new ATOM 0 HE3 MET A 69 7.390 -1.836 4.399 1.00 11.13 H new ATOM 411 N VAL A 70 2.633 -6.125 2.200 1.00 44.42 N ATOM 412 CA VAL A 70 1.388 -6.116 1.436 1.00 75.22 C ATOM 413 C VAL A 70 0.223 -6.602 2.294 1.00 61.40 C ATOM 414 O VAL A 70 -0.764 -5.885 2.457 1.00 22.31 O ATOM 415 CB VAL A 70 1.517 -6.910 0.109 1.00 11.42 C ATOM 416 CG1 VAL A 70 0.318 -6.674 -0.814 1.00 32.21 C ATOM 417 CG2 VAL A 70 2.813 -6.611 -0.657 1.00 22.32 C ATOM 0 H VAL A 70 3.323 -6.779 1.830 1.00 44.42 H new ATOM 0 HA VAL A 70 1.176 -5.085 1.152 1.00 75.22 H new ATOM 0 HB VAL A 70 1.543 -7.958 0.409 1.00 11.42 H new ATOM 0 HG11 VAL A 70 0.447 -7.248 -1.732 1.00 32.21 H new ATOM 0 HG12 VAL A 70 -0.596 -6.993 -0.312 1.00 32.21 H new ATOM 0 HG13 VAL A 70 0.248 -5.613 -1.056 1.00 32.21 H new ATOM 0 HG21 VAL A 70 2.838 -7.200 -1.574 1.00 22.32 H new ATOM 0 HG22 VAL A 70 2.852 -5.550 -0.905 1.00 22.32 H new ATOM 0 HG23 VAL A 70 3.671 -6.870 -0.036 1.00 22.32 H new ATOM 427 N GLU A 71 0.322 -7.814 2.838 1.00 73.32 N ATOM 428 CA GLU A 71 -0.738 -8.383 3.666 1.00 75.23 C ATOM 429 C GLU A 71 -1.004 -7.502 4.884 1.00 10.02 C ATOM 430 O GLU A 71 -2.163 -7.297 5.212 1.00 50.31 O ATOM 431 CB GLU A 71 -0.468 -9.843 4.068 1.00 72.20 C ATOM 432 CG GLU A 71 0.961 -10.053 4.535 1.00 22.43 C ATOM 433 CD GLU A 71 1.173 -11.313 5.360 1.00 14.33 C ATOM 434 OE1 GLU A 71 1.418 -12.393 4.773 1.00 54.33 O ATOM 435 OE2 GLU A 71 1.192 -11.194 6.604 1.00 40.12 O ATOM 0 H GLU A 71 1.131 -8.423 2.719 1.00 73.32 H new ATOM 0 HA GLU A 71 -1.640 -8.405 3.055 1.00 75.23 H new ATOM 0 HB2 GLU A 71 -1.155 -10.132 4.863 1.00 72.20 H new ATOM 0 HB3 GLU A 71 -0.671 -10.496 3.219 1.00 72.20 H new ATOM 0 HG2 GLU A 71 1.614 -10.090 3.663 1.00 22.43 H new ATOM 0 HG3 GLU A 71 1.268 -9.190 5.126 1.00 22.43 H new ATOM 442 N THR A 72 0.012 -6.936 5.542 1.00 13.22 N ATOM 443 CA THR A 72 -0.184 -6.072 6.706 1.00 71.53 C ATOM 444 C THR A 72 -1.065 -4.890 6.293 1.00 12.22 C ATOM 445 O THR A 72 -2.144 -4.729 6.871 1.00 34.14 O ATOM 446 CB THR A 72 1.183 -5.697 7.281 1.00 64.31 C ATOM 447 OG1 THR A 72 1.781 -6.888 7.757 1.00 50.31 O ATOM 448 CG2 THR A 72 1.144 -4.732 8.466 1.00 33.52 C ATOM 0 H THR A 72 0.990 -7.064 5.282 1.00 13.22 H new ATOM 0 HA THR A 72 -0.715 -6.573 7.516 1.00 71.53 H new ATOM 0 HB THR A 72 1.726 -5.199 6.477 1.00 64.31 H new ATOM 0 HG1 THR A 72 2.262 -7.328 7.025 1.00 50.31 H new ATOM 0 HG21 THR A 72 2.160 -4.527 8.802 1.00 33.52 H new ATOM 0 HG22 THR A 72 0.668 -3.800 8.161 1.00 33.52 H new ATOM 0 HG23 THR A 72 0.575 -5.180 9.281 1.00 33.52 H new ATOM 456 N VAL A 73 -0.660 -4.091 5.294 1.00 74.22 N ATOM 457 CA VAL A 73 -1.493 -2.982 4.837 1.00 14.12 C ATOM 458 C VAL A 73 -2.893 -3.496 4.517 1.00 43.44 C ATOM 459 O VAL A 73 -3.849 -2.910 5.002 1.00 13.14 O ATOM 460 CB VAL A 73 -0.931 -2.323 3.566 1.00 23.42 C ATOM 461 CG1 VAL A 73 -1.915 -1.319 2.951 1.00 33.10 C ATOM 462 CG2 VAL A 73 0.350 -1.557 3.834 1.00 63.20 C ATOM 0 H VAL A 73 0.225 -4.194 4.798 1.00 74.22 H new ATOM 0 HA VAL A 73 -1.513 -2.243 5.638 1.00 14.12 H new ATOM 0 HB VAL A 73 -0.747 -3.152 2.883 1.00 23.42 H new ATOM 0 HG11 VAL A 73 -1.475 -0.879 2.056 1.00 33.10 H new ATOM 0 HG12 VAL A 73 -2.840 -1.832 2.686 1.00 33.10 H new ATOM 0 HG13 VAL A 73 -2.131 -0.532 3.673 1.00 33.10 H new ATOM 0 HG21 VAL A 73 0.708 -1.110 2.906 1.00 63.20 H new ATOM 0 HG22 VAL A 73 0.158 -0.771 4.565 1.00 63.20 H new ATOM 0 HG23 VAL A 73 1.106 -2.238 4.224 1.00 63.20 H new ATOM 472 N GLN A 74 -3.024 -4.566 3.726 1.00 25.41 N ATOM 473 CA GLN A 74 -4.325 -5.111 3.342 1.00 52.41 C ATOM 474 C GLN A 74 -5.188 -5.411 4.569 1.00 1.20 C ATOM 475 O GLN A 74 -6.357 -5.039 4.595 1.00 53.51 O ATOM 476 CB GLN A 74 -4.155 -6.352 2.450 1.00 50.30 C ATOM 477 CG GLN A 74 -5.475 -6.837 1.819 1.00 41.11 C ATOM 478 CD GLN A 74 -6.007 -5.984 0.664 1.00 33.11 C ATOM 479 OE1 GLN A 74 -5.857 -6.344 -0.499 1.00 5.23 O ATOM 480 NE2 GLN A 74 -6.659 -4.862 0.923 1.00 32.12 N ATOM 0 H GLN A 74 -2.231 -5.076 3.336 1.00 25.41 H new ATOM 0 HA GLN A 74 -4.849 -4.353 2.760 1.00 52.41 H new ATOM 0 HB2 GLN A 74 -3.443 -6.125 1.656 1.00 50.30 H new ATOM 0 HB3 GLN A 74 -3.725 -7.160 3.042 1.00 50.30 H new ATOM 0 HG2 GLN A 74 -5.332 -7.856 1.459 1.00 41.11 H new ATOM 0 HG3 GLN A 74 -6.236 -6.878 2.598 1.00 41.11 H new ATOM 0 HE21 GLN A 74 -6.787 -4.558 1.888 1.00 32.12 H new ATOM 0 HE22 GLN A 74 -7.034 -4.302 0.158 1.00 32.12 H new ATOM 489 N ASN A 75 -4.612 -6.046 5.591 1.00 72.12 N ATOM 490 CA ASN A 75 -5.299 -6.392 6.825 1.00 74.10 C ATOM 491 C ASN A 75 -5.832 -5.143 7.512 1.00 53.02 C ATOM 492 O ASN A 75 -6.902 -5.207 8.123 1.00 11.42 O ATOM 493 CB ASN A 75 -4.363 -7.106 7.817 1.00 40.03 C ATOM 494 CG ASN A 75 -4.106 -8.565 7.491 1.00 62.22 C ATOM 495 OD1 ASN A 75 -5.038 -9.352 7.329 1.00 4.43 O ATOM 496 ND2 ASN A 75 -2.850 -8.965 7.417 1.00 5.23 N ATOM 0 H ASN A 75 -3.635 -6.338 5.578 1.00 72.12 H new ATOM 0 HA ASN A 75 -6.116 -7.058 6.548 1.00 74.10 H new ATOM 0 HB2 ASN A 75 -3.410 -6.578 7.844 1.00 40.03 H new ATOM 0 HB3 ASN A 75 -4.792 -7.039 8.817 1.00 40.03 H new ATOM 0 HD21 ASN A 75 -2.637 -9.943 7.222 1.00 5.23 H new ATOM 0 HD22 ASN A 75 -2.093 -8.296 7.555 1.00 5.23 H new ATOM 503 N LEU A 76 -5.085 -4.035 7.451 1.00 64.12 N ATOM 504 CA LEU A 76 -5.484 -2.770 8.072 1.00 24.21 C ATOM 505 C LEU A 76 -6.306 -1.878 7.139 1.00 61.24 C ATOM 506 O LEU A 76 -6.973 -0.956 7.615 1.00 23.14 O ATOM 507 CB LEU A 76 -4.255 -2.004 8.585 1.00 40.10 C ATOM 508 CG LEU A 76 -3.301 -2.824 9.476 1.00 74.04 C ATOM 509 CD1 LEU A 76 -2.316 -1.898 10.181 1.00 74.12 C ATOM 510 CD2 LEU A 76 -3.995 -3.729 10.501 1.00 22.31 C ATOM 0 H LEU A 76 -4.187 -3.991 6.969 1.00 64.12 H new ATOM 0 HA LEU A 76 -6.127 -3.032 8.912 1.00 24.21 H new ATOM 0 HB2 LEU A 76 -3.695 -1.629 7.728 1.00 40.10 H new ATOM 0 HB3 LEU A 76 -4.596 -1.135 9.147 1.00 40.10 H new ATOM 0 HG LEU A 76 -2.779 -3.498 8.797 1.00 74.04 H new ATOM 0 HD11 LEU A 76 -1.647 -2.488 10.808 1.00 74.12 H new ATOM 0 HD12 LEU A 76 -1.732 -1.354 9.438 1.00 74.12 H new ATOM 0 HD13 LEU A 76 -2.864 -1.189 10.802 1.00 74.12 H new ATOM 0 HD21 LEU A 76 -3.244 -4.265 11.081 1.00 22.31 H new ATOM 0 HD22 LEU A 76 -4.604 -3.121 11.170 1.00 22.31 H new ATOM 0 HD23 LEU A 76 -4.632 -4.445 9.982 1.00 22.31 H new ATOM 522 N ALA A 77 -6.309 -2.171 5.838 1.00 70.15 N ATOM 523 CA ALA A 77 -6.991 -1.448 4.785 1.00 75.31 C ATOM 524 C ALA A 77 -7.688 -2.414 3.817 1.00 44.22 C ATOM 525 O ALA A 77 -7.266 -2.531 2.662 1.00 13.11 O ATOM 526 CB ALA A 77 -5.973 -0.543 4.073 1.00 60.21 C ATOM 0 H ALA A 77 -5.798 -2.976 5.477 1.00 70.15 H new ATOM 0 HA ALA A 77 -7.777 -0.823 5.209 1.00 75.31 H new ATOM 0 HB1 ALA A 77 -6.472 0.009 3.276 1.00 60.21 H new ATOM 0 HB2 ALA A 77 -5.547 0.159 4.789 1.00 60.21 H new ATOM 0 HB3 ALA A 77 -5.177 -1.155 3.648 1.00 60.21 H new ATOM 532 N PRO A 78 -8.780 -3.085 4.224 1.00 21.51 N ATOM 533 CA PRO A 78 -9.495 -4.015 3.352 1.00 73.03 C ATOM 534 C PRO A 78 -10.151 -3.309 2.155 1.00 31.50 C ATOM 535 O PRO A 78 -10.531 -3.961 1.186 1.00 53.24 O ATOM 536 CB PRO A 78 -10.527 -4.698 4.253 1.00 32.13 C ATOM 537 CG PRO A 78 -10.770 -3.676 5.359 1.00 74.13 C ATOM 538 CD PRO A 78 -9.391 -3.044 5.543 1.00 1.11 C ATOM 0 HA PRO A 78 -8.815 -4.737 2.900 1.00 73.03 H new ATOM 0 HB2 PRO A 78 -11.444 -4.927 3.710 1.00 32.13 H new ATOM 0 HB3 PRO A 78 -10.150 -5.639 4.653 1.00 32.13 H new ATOM 0 HG2 PRO A 78 -11.518 -2.938 5.071 1.00 74.13 H new ATOM 0 HG3 PRO A 78 -11.124 -4.148 6.275 1.00 74.13 H new ATOM 0 HD2 PRO A 78 -9.471 -2.021 5.909 1.00 1.11 H new ATOM 0 HD3 PRO A 78 -8.797 -3.597 6.271 1.00 1.11 H new ATOM 546 N ASN A 79 -10.278 -1.978 2.204 1.00 71.25 N ATOM 547 CA ASN A 79 -10.862 -1.152 1.152 1.00 1.54 C ATOM 548 C ASN A 79 -9.891 -0.941 -0.020 1.00 30.03 C ATOM 549 O ASN A 79 -10.305 -0.443 -1.067 1.00 62.43 O ATOM 550 CB ASN A 79 -11.259 0.199 1.772 1.00 61.30 C ATOM 551 CG ASN A 79 -12.476 0.815 1.103 1.00 21.14 C ATOM 552 OD1 ASN A 79 -13.504 1.014 1.751 1.00 72.13 O ATOM 553 ND2 ASN A 79 -12.409 1.100 -0.177 1.00 52.35 N ATOM 0 H ASN A 79 -9.965 -1.432 3.007 1.00 71.25 H new ATOM 0 HA ASN A 79 -11.736 -1.660 0.744 1.00 1.54 H new ATOM 0 HB2 ASN A 79 -11.464 0.061 2.834 1.00 61.30 H new ATOM 0 HB3 ASN A 79 -10.419 0.890 1.697 1.00 61.30 H new ATOM 0 HD21 ASN A 79 -13.219 1.495 -0.655 1.00 52.35 H new ATOM 0 HD22 ASN A 79 -11.547 0.927 -0.694 1.00 52.35 H new ATOM 560 N LEU A 80 -8.600 -1.250 0.136 1.00 61.32 N ATOM 561 CA LEU A 80 -7.615 -1.066 -0.932 1.00 11.23 C ATOM 562 C LEU A 80 -7.464 -2.325 -1.769 1.00 31.41 C ATOM 563 O LEU A 80 -7.793 -3.425 -1.315 1.00 22.04 O ATOM 564 CB LEU A 80 -6.251 -0.702 -0.329 1.00 10.44 C ATOM 565 CG LEU A 80 -6.147 0.762 0.127 1.00 14.42 C ATOM 566 CD1 LEU A 80 -4.788 0.962 0.790 1.00 44.32 C ATOM 567 CD2 LEU A 80 -6.285 1.761 -1.031 1.00 20.12 C ATOM 0 H LEU A 80 -8.212 -1.631 0.999 1.00 61.32 H new ATOM 0 HA LEU A 80 -7.969 -0.260 -1.574 1.00 11.23 H new ATOM 0 HB2 LEU A 80 -6.055 -1.353 0.523 1.00 10.44 H new ATOM 0 HB3 LEU A 80 -5.473 -0.899 -1.067 1.00 10.44 H new ATOM 0 HG LEU A 80 -6.969 0.953 0.817 1.00 14.42 H new ATOM 0 HD11 LEU A 80 -4.694 1.996 1.121 1.00 44.32 H new ATOM 0 HD12 LEU A 80 -4.701 0.296 1.649 1.00 44.32 H new ATOM 0 HD13 LEU A 80 -3.997 0.737 0.074 1.00 44.32 H new ATOM 0 HD21 LEU A 80 -6.203 2.778 -0.646 1.00 20.12 H new ATOM 0 HD22 LEU A 80 -5.494 1.584 -1.760 1.00 20.12 H new ATOM 0 HD23 LEU A 80 -7.256 1.631 -1.510 1.00 20.12 H new ATOM 579 N HIS A 81 -7.002 -2.167 -3.009 1.00 0.51 N ATOM 580 CA HIS A 81 -6.766 -3.269 -3.922 1.00 74.13 C ATOM 581 C HIS A 81 -5.415 -3.872 -3.534 1.00 21.10 C ATOM 582 O HIS A 81 -4.510 -3.121 -3.163 1.00 54.23 O ATOM 583 CB HIS A 81 -6.696 -2.726 -5.342 1.00 51.44 C ATOM 584 CG HIS A 81 -6.718 -3.773 -6.407 1.00 62.22 C ATOM 585 ND1 HIS A 81 -5.602 -4.444 -6.889 1.00 63.52 N ATOM 586 CD2 HIS A 81 -7.829 -4.221 -7.051 1.00 51.44 C ATOM 587 CE1 HIS A 81 -6.059 -5.280 -7.834 1.00 61.31 C ATOM 588 NE2 HIS A 81 -7.388 -5.156 -7.963 1.00 14.24 N ATOM 0 H HIS A 81 -6.780 -1.254 -3.407 1.00 0.51 H new ATOM 0 HA HIS A 81 -7.558 -4.016 -3.870 1.00 74.13 H new ATOM 0 HB2 HIS A 81 -7.534 -2.047 -5.500 1.00 51.44 H new ATOM 0 HB3 HIS A 81 -5.785 -2.137 -5.448 1.00 51.44 H new ATOM 0 HD2 HIS A 81 -8.849 -3.908 -6.882 1.00 51.44 H new ATOM 0 HE1 HIS A 81 -5.444 -5.956 -8.409 1.00 61.31 H new ATOM 0 HE2 HIS A 81 -7.973 -5.667 -8.624 1.00 14.24 H new ATOM 596 N PRO A 82 -5.219 -5.186 -3.662 1.00 63.33 N ATOM 597 CA PRO A 82 -3.969 -5.820 -3.283 1.00 2.35 C ATOM 598 C PRO A 82 -2.789 -5.383 -4.144 1.00 33.43 C ATOM 599 O PRO A 82 -1.654 -5.340 -3.670 1.00 45.33 O ATOM 600 CB PRO A 82 -4.229 -7.321 -3.375 1.00 40.43 C ATOM 601 CG PRO A 82 -5.411 -7.444 -4.334 1.00 35.43 C ATOM 602 CD PRO A 82 -6.190 -6.156 -4.114 1.00 53.13 C ATOM 0 HA PRO A 82 -3.676 -5.524 -2.276 1.00 2.35 H new ATOM 0 HB2 PRO A 82 -3.355 -7.853 -3.751 1.00 40.43 H new ATOM 0 HB3 PRO A 82 -4.464 -7.744 -2.398 1.00 40.43 H new ATOM 0 HG2 PRO A 82 -5.079 -7.540 -5.368 1.00 35.43 H new ATOM 0 HG3 PRO A 82 -6.018 -8.322 -4.111 1.00 35.43 H new ATOM 0 HD2 PRO A 82 -6.672 -5.828 -5.035 1.00 53.13 H new ATOM 0 HD3 PRO A 82 -6.978 -6.296 -3.374 1.00 53.13 H new ATOM 610 N GLU A 83 -3.035 -5.039 -5.407 1.00 20.32 N ATOM 611 CA GLU A 83 -1.958 -4.635 -6.291 1.00 52.33 C ATOM 612 C GLU A 83 -1.542 -3.191 -6.017 1.00 24.42 C ATOM 613 O GLU A 83 -0.353 -2.867 -6.123 1.00 33.21 O ATOM 614 CB GLU A 83 -2.375 -4.875 -7.750 1.00 54.14 C ATOM 615 CG GLU A 83 -1.540 -5.945 -8.452 1.00 25.12 C ATOM 616 CD GLU A 83 -1.631 -7.333 -7.790 1.00 72.41 C ATOM 617 OE1 GLU A 83 -2.674 -8.022 -7.888 1.00 24.43 O ATOM 618 OE2 GLU A 83 -0.603 -7.817 -7.263 1.00 2.41 O ATOM 0 H GLU A 83 -3.962 -5.034 -5.832 1.00 20.32 H new ATOM 0 HA GLU A 83 -1.074 -5.244 -6.099 1.00 52.33 H new ATOM 0 HB2 GLU A 83 -3.424 -5.168 -7.777 1.00 54.14 H new ATOM 0 HB3 GLU A 83 -2.292 -3.939 -8.303 1.00 54.14 H new ATOM 0 HG2 GLU A 83 -1.865 -6.025 -9.489 1.00 25.12 H new ATOM 0 HG3 GLU A 83 -0.497 -5.627 -8.468 1.00 25.12 H new ATOM 625 N GLN A 84 -2.496 -2.321 -5.659 1.00 13.51 N ATOM 626 CA GLN A 84 -2.179 -0.931 -5.353 1.00 24.45 C ATOM 627 C GLN A 84 -1.289 -0.894 -4.112 1.00 62.54 C ATOM 628 O GLN A 84 -0.383 -0.058 -4.057 1.00 71.14 O ATOM 629 CB GLN A 84 -3.432 -0.099 -5.054 1.00 11.54 C ATOM 630 CG GLN A 84 -4.391 0.089 -6.231 1.00 63.42 C ATOM 631 CD GLN A 84 -5.624 0.872 -5.786 1.00 34.11 C ATOM 632 OE1 GLN A 84 -6.711 0.327 -5.605 1.00 31.13 O ATOM 633 NE2 GLN A 84 -5.469 2.162 -5.564 1.00 1.43 N ATOM 0 H GLN A 84 -3.485 -2.558 -5.576 1.00 13.51 H new ATOM 0 HA GLN A 84 -1.684 -0.508 -6.227 1.00 24.45 H new ATOM 0 HB2 GLN A 84 -3.976 -0.573 -4.237 1.00 11.54 H new ATOM 0 HB3 GLN A 84 -3.119 0.884 -4.701 1.00 11.54 H new ATOM 0 HG2 GLN A 84 -3.887 0.619 -7.039 1.00 63.42 H new ATOM 0 HG3 GLN A 84 -4.690 -0.882 -6.624 1.00 63.42 H new ATOM 0 HE21 GLN A 84 -4.561 2.601 -5.719 1.00 1.43 H new ATOM 0 HE22 GLN A 84 -6.257 2.722 -5.238 1.00 1.43 H new ATOM 642 N ILE A 85 -1.525 -1.801 -3.150 1.00 14.13 N ATOM 643 CA ILE A 85 -0.785 -1.891 -1.900 1.00 4.34 C ATOM 644 C ILE A 85 0.696 -2.016 -2.190 1.00 1.34 C ATOM 645 O ILE A 85 1.446 -1.130 -1.782 1.00 64.33 O ATOM 646 CB ILE A 85 -1.321 -3.008 -1.003 1.00 4.51 C ATOM 647 CG1 ILE A 85 -2.703 -2.599 -0.471 1.00 55.54 C ATOM 648 CG2 ILE A 85 -0.362 -3.225 0.172 1.00 73.32 C ATOM 649 CD1 ILE A 85 -3.389 -3.791 0.175 1.00 10.44 C ATOM 0 H ILE A 85 -2.257 -2.507 -3.231 1.00 14.13 H new ATOM 0 HA ILE A 85 -0.931 -0.972 -1.332 1.00 4.34 H new ATOM 0 HB ILE A 85 -1.404 -3.933 -1.573 1.00 4.51 H new ATOM 0 HG12 ILE A 85 -2.598 -1.793 0.255 1.00 55.54 H new ATOM 0 HG13 ILE A 85 -3.316 -2.215 -1.286 1.00 55.54 H new ATOM 0 HG21 ILE A 85 -0.744 -4.021 0.811 1.00 73.32 H new ATOM 0 HG22 ILE A 85 0.621 -3.504 -0.207 1.00 73.32 H new ATOM 0 HG23 ILE A 85 -0.280 -2.304 0.749 1.00 73.32 H new ATOM 0 HD11 ILE A 85 -4.368 -3.489 0.548 1.00 10.44 H new ATOM 0 HD12 ILE A 85 -3.511 -4.584 -0.562 1.00 10.44 H new ATOM 0 HD13 ILE A 85 -2.781 -4.156 1.003 1.00 10.44 H new ATOM 661 N ARG A 86 1.123 -3.070 -2.895 1.00 23.24 N ATOM 662 CA ARG A 86 2.534 -3.243 -3.228 1.00 43.31 C ATOM 663 C ARG A 86 3.127 -1.945 -3.762 1.00 51.42 C ATOM 664 O ARG A 86 4.177 -1.516 -3.293 1.00 50.51 O ATOM 665 CB ARG A 86 2.711 -4.392 -4.228 1.00 70.44 C ATOM 666 CG ARG A 86 4.159 -4.470 -4.754 1.00 44.20 C ATOM 667 CD ARG A 86 4.482 -3.683 -6.039 1.00 71.34 C ATOM 668 NE ARG A 86 3.516 -3.956 -7.111 1.00 71.41 N ATOM 669 CZ ARG A 86 3.677 -4.809 -8.131 1.00 33.55 C ATOM 670 NH1 ARG A 86 4.851 -5.371 -8.391 1.00 5.40 N ATOM 671 NH2 ARG A 86 2.632 -5.093 -8.895 1.00 74.22 N ATOM 0 H ARG A 86 0.513 -3.810 -3.242 1.00 23.24 H new ATOM 0 HA ARG A 86 3.076 -3.503 -2.319 1.00 43.31 H new ATOM 0 HB2 ARG A 86 2.446 -5.335 -3.750 1.00 70.44 H new ATOM 0 HB3 ARG A 86 2.026 -4.255 -5.065 1.00 70.44 H new ATOM 0 HG2 ARG A 86 4.825 -4.119 -3.966 1.00 44.20 H new ATOM 0 HG3 ARG A 86 4.399 -5.519 -4.930 1.00 44.20 H new ATOM 0 HD2 ARG A 86 4.486 -2.616 -5.819 1.00 71.34 H new ATOM 0 HD3 ARG A 86 5.484 -3.942 -6.380 1.00 71.34 H new ATOM 0 HE ARG A 86 2.634 -3.445 -7.075 1.00 71.41 H new ATOM 0 HH11 ARG A 86 5.659 -5.157 -7.807 1.00 5.40 H new ATOM 0 HH12 ARG A 86 4.945 -6.017 -9.175 1.00 5.40 H new ATOM 0 HH21 ARG A 86 1.727 -4.664 -8.701 1.00 74.22 H new ATOM 0 HH22 ARG A 86 2.733 -5.740 -9.677 1.00 74.22 H new ATOM 685 N TYR A 87 2.453 -1.307 -4.714 1.00 52.24 N ATOM 686 CA TYR A 87 2.953 -0.074 -5.299 1.00 22.55 C ATOM 687 C TYR A 87 3.142 1.031 -4.257 1.00 43.24 C ATOM 688 O TYR A 87 4.174 1.727 -4.218 1.00 63.34 O ATOM 689 CB TYR A 87 2.026 0.344 -6.452 1.00 23.05 C ATOM 690 CG TYR A 87 2.734 1.202 -7.464 1.00 12.50 C ATOM 691 CD1 TYR A 87 3.941 0.746 -8.013 1.00 54.13 C ATOM 692 CD2 TYR A 87 2.203 2.440 -7.864 1.00 73.33 C ATOM 693 CE1 TYR A 87 4.639 1.524 -8.932 1.00 22.13 C ATOM 694 CE2 TYR A 87 2.887 3.223 -8.806 1.00 40.33 C ATOM 695 CZ TYR A 87 4.115 2.768 -9.334 1.00 3.44 C ATOM 696 OH TYR A 87 4.851 3.507 -10.199 1.00 41.10 O ATOM 0 H TYR A 87 1.561 -1.625 -5.094 1.00 52.24 H new ATOM 0 HA TYR A 87 3.950 -0.250 -5.703 1.00 22.55 H new ATOM 0 HB2 TYR A 87 1.634 -0.547 -6.943 1.00 23.05 H new ATOM 0 HB3 TYR A 87 1.171 0.888 -6.050 1.00 23.05 H new ATOM 0 HD1 TYR A 87 4.332 -0.217 -7.720 1.00 54.13 H new ATOM 0 HD2 TYR A 87 1.270 2.788 -7.447 1.00 73.33 H new ATOM 0 HE1 TYR A 87 5.578 1.175 -9.335 1.00 22.13 H new ATOM 0 HE2 TYR A 87 2.476 4.169 -9.126 1.00 40.33 H new ATOM 0 HH TYR A 87 4.379 4.343 -10.399 1.00 41.10 H new ATOM 706 N SER A 88 2.157 1.188 -3.388 1.00 60.43 N ATOM 707 CA SER A 88 2.204 2.199 -2.357 1.00 24.45 C ATOM 708 C SER A 88 3.368 1.929 -1.416 1.00 73.22 C ATOM 709 O SER A 88 4.137 2.829 -1.124 1.00 23.23 O ATOM 710 CB SER A 88 0.855 2.331 -1.663 1.00 61.15 C ATOM 711 OG SER A 88 0.155 1.143 -1.376 1.00 12.31 O ATOM 0 H SER A 88 1.310 0.620 -3.381 1.00 60.43 H new ATOM 0 HA SER A 88 2.393 3.176 -2.803 1.00 24.45 H new ATOM 0 HB2 SER A 88 1.009 2.866 -0.726 1.00 61.15 H new ATOM 0 HB3 SER A 88 0.216 2.957 -2.286 1.00 61.15 H new ATOM 0 HG SER A 88 0.789 0.400 -1.300 1.00 12.31 H new ATOM 717 N LEU A 89 3.573 0.676 -1.021 1.00 71.33 N ATOM 718 CA LEU A 89 4.661 0.298 -0.132 1.00 53.25 C ATOM 719 C LEU A 89 6.019 0.632 -0.732 1.00 53.02 C ATOM 720 O LEU A 89 6.950 1.006 -0.014 1.00 3.34 O ATOM 721 CB LEU A 89 4.629 -1.199 0.135 1.00 72.22 C ATOM 722 CG LEU A 89 3.393 -1.631 0.912 1.00 34.42 C ATOM 723 CD1 LEU A 89 3.231 -3.133 0.785 1.00 20.34 C ATOM 724 CD2 LEU A 89 3.496 -1.199 2.363 1.00 41.51 C ATOM 0 H LEU A 89 2.986 -0.106 -1.311 1.00 71.33 H new ATOM 0 HA LEU A 89 4.523 0.860 0.792 1.00 53.25 H new ATOM 0 HB2 LEU A 89 4.662 -1.734 -0.814 1.00 72.22 H new ATOM 0 HB3 LEU A 89 5.521 -1.484 0.692 1.00 72.22 H new ATOM 0 HG LEU A 89 2.508 -1.148 0.498 1.00 34.42 H new ATOM 0 HD11 LEU A 89 2.348 -3.452 1.339 1.00 20.34 H new ATOM 0 HD12 LEU A 89 3.116 -3.399 -0.266 1.00 20.34 H new ATOM 0 HD13 LEU A 89 4.112 -3.630 1.191 1.00 20.34 H new ATOM 0 HD21 LEU A 89 2.603 -1.517 2.902 1.00 41.51 H new ATOM 0 HD22 LEU A 89 4.376 -1.656 2.817 1.00 41.51 H new ATOM 0 HD23 LEU A 89 3.583 -0.114 2.414 1.00 41.51 H new ATOM 736 N GLU A 90 6.152 0.434 -2.040 1.00 63.02 N ATOM 737 CA GLU A 90 7.379 0.707 -2.763 1.00 1.30 C ATOM 738 C GLU A 90 7.605 2.217 -2.850 1.00 51.51 C ATOM 739 O GLU A 90 8.744 2.685 -2.903 1.00 30.32 O ATOM 740 CB GLU A 90 7.267 0.077 -4.154 1.00 40.03 C ATOM 741 CG GLU A 90 7.536 -1.443 -4.079 1.00 1.31 C ATOM 742 CD GLU A 90 7.777 -2.118 -5.428 1.00 43.11 C ATOM 743 OE1 GLU A 90 7.239 -1.646 -6.451 1.00 33.43 O ATOM 744 OE2 GLU A 90 8.531 -3.126 -5.486 1.00 73.20 O ATOM 0 H GLU A 90 5.400 0.076 -2.629 1.00 63.02 H new ATOM 0 HA GLU A 90 8.236 0.277 -2.245 1.00 1.30 H new ATOM 0 HB2 GLU A 90 6.273 0.257 -4.563 1.00 40.03 H new ATOM 0 HB3 GLU A 90 7.980 0.546 -4.831 1.00 40.03 H new ATOM 0 HG2 GLU A 90 8.405 -1.613 -3.443 1.00 1.31 H new ATOM 0 HG3 GLU A 90 6.687 -1.925 -3.594 1.00 1.31 H new ATOM 751 N ASN A 91 6.524 2.989 -2.838 1.00 33.14 N ATOM 752 CA ASN A 91 6.565 4.445 -2.912 1.00 40.50 C ATOM 753 C ASN A 91 6.760 5.141 -1.567 1.00 62.32 C ATOM 754 O ASN A 91 7.553 6.080 -1.511 1.00 75.40 O ATOM 755 CB ASN A 91 5.317 4.991 -3.611 1.00 72.44 C ATOM 756 CG ASN A 91 5.593 4.970 -5.098 1.00 71.11 C ATOM 757 OD1 ASN A 91 6.253 5.873 -5.606 1.00 13.22 O ATOM 758 ND2 ASN A 91 5.259 3.886 -5.777 1.00 0.02 N ATOM 0 H ASN A 91 5.578 2.614 -2.775 1.00 33.14 H new ATOM 0 HA ASN A 91 7.453 4.676 -3.501 1.00 40.50 H new ATOM 0 HB2 ASN A 91 4.445 4.382 -3.373 1.00 72.44 H new ATOM 0 HB3 ASN A 91 5.100 6.005 -3.274 1.00 72.44 H new ATOM 0 HD21 ASN A 91 5.550 3.783 -6.749 1.00 0.02 H new ATOM 0 HD22 ASN A 91 4.710 3.152 -5.329 1.00 0.02 H new ATOM 765 N THR A 92 6.074 4.721 -0.504 1.00 31.14 N ATOM 766 CA THR A 92 6.164 5.307 0.823 1.00 32.20 C ATOM 767 C THR A 92 7.407 4.819 1.565 1.00 12.41 C ATOM 768 O THR A 92 8.124 5.603 2.192 1.00 11.03 O ATOM 769 CB THR A 92 4.921 4.850 1.623 1.00 24.31 C ATOM 770 OG1 THR A 92 4.870 3.427 1.724 1.00 43.22 O ATOM 771 CG2 THR A 92 3.600 5.297 0.998 1.00 63.43 C ATOM 0 H THR A 92 5.421 3.939 -0.550 1.00 31.14 H new ATOM 0 HA THR A 92 6.219 6.391 0.727 1.00 32.20 H new ATOM 0 HB THR A 92 5.032 5.318 2.601 1.00 24.31 H new ATOM 0 HG1 THR A 92 3.998 3.155 2.079 1.00 43.22 H new ATOM 0 HG21 THR A 92 2.770 4.943 1.609 1.00 63.43 H new ATOM 0 HG22 THR A 92 3.573 6.385 0.944 1.00 63.43 H new ATOM 0 HG23 THR A 92 3.514 4.882 -0.006 1.00 63.43 H new ATOM 779 N GLY A 93 7.699 3.521 1.438 1.00 53.15 N ATOM 780 CA GLY A 93 8.821 2.907 2.134 1.00 64.25 C ATOM 781 C GLY A 93 8.453 2.461 3.558 1.00 33.11 C ATOM 782 O GLY A 93 9.325 1.958 4.264 1.00 10.34 O ATOM 0 H GLY A 93 7.166 2.876 0.854 1.00 53.15 H new ATOM 0 HA2 GLY A 93 9.171 2.045 1.565 1.00 64.25 H new ATOM 0 HA3 GLY A 93 9.648 3.615 2.180 1.00 64.25 H new ATOM 786 N SER A 94 7.200 2.652 3.993 1.00 51.03 N ATOM 787 CA SER A 94 6.692 2.259 5.299 1.00 11.33 C ATOM 788 C SER A 94 5.237 1.792 5.212 1.00 22.00 C ATOM 789 O SER A 94 4.384 2.476 4.640 1.00 63.11 O ATOM 790 CB SER A 94 6.814 3.443 6.260 1.00 3.34 C ATOM 791 OG SER A 94 7.948 3.245 7.068 1.00 11.54 O ATOM 0 H SER A 94 6.490 3.103 3.416 1.00 51.03 H new ATOM 0 HA SER A 94 7.284 1.421 5.669 1.00 11.33 H new ATOM 0 HB2 SER A 94 6.904 4.376 5.703 1.00 3.34 H new ATOM 0 HB3 SER A 94 5.919 3.525 6.877 1.00 3.34 H new ATOM 0 HG SER A 94 8.042 3.997 7.690 1.00 11.54 H new ATOM 797 N VAL A 95 4.940 0.617 5.775 1.00 24.23 N ATOM 798 CA VAL A 95 3.587 0.061 5.828 1.00 74.45 C ATOM 799 C VAL A 95 2.765 1.061 6.637 1.00 31.44 C ATOM 800 O VAL A 95 1.685 1.449 6.204 1.00 23.40 O ATOM 801 CB VAL A 95 3.564 -1.349 6.468 1.00 4.22 C ATOM 802 CG1 VAL A 95 2.154 -1.846 6.818 1.00 1.14 C ATOM 803 CG2 VAL A 95 4.299 -2.361 5.595 1.00 21.13 C ATOM 0 H VAL A 95 5.642 0.019 6.212 1.00 24.23 H new ATOM 0 HA VAL A 95 3.178 -0.076 4.827 1.00 74.45 H new ATOM 0 HB VAL A 95 4.092 -1.253 7.417 1.00 4.22 H new ATOM 0 HG11 VAL A 95 2.218 -2.839 7.262 1.00 1.14 H new ATOM 0 HG12 VAL A 95 1.692 -1.160 7.529 1.00 1.14 H new ATOM 0 HG13 VAL A 95 1.549 -1.892 5.912 1.00 1.14 H new ATOM 0 HG21 VAL A 95 4.267 -3.342 6.069 1.00 21.13 H new ATOM 0 HG22 VAL A 95 3.820 -2.414 4.618 1.00 21.13 H new ATOM 0 HG23 VAL A 95 5.337 -2.051 5.473 1.00 21.13 H new ATOM 813 N GLU A 96 3.299 1.513 7.777 1.00 53.23 N ATOM 814 CA GLU A 96 2.644 2.483 8.638 1.00 74.12 C ATOM 815 C GLU A 96 2.308 3.748 7.842 1.00 54.11 C ATOM 816 O GLU A 96 1.155 4.165 7.866 1.00 53.05 O ATOM 817 CB GLU A 96 3.480 2.696 9.910 1.00 51.23 C ATOM 818 CG GLU A 96 4.867 3.333 9.754 1.00 55.25 C ATOM 819 CD GLU A 96 4.823 4.853 9.592 1.00 33.12 C ATOM 820 OE1 GLU A 96 4.146 5.558 10.376 1.00 73.42 O ATOM 821 OE2 GLU A 96 5.495 5.359 8.669 1.00 53.33 O ATOM 0 H GLU A 96 4.208 1.208 8.125 1.00 53.23 H new ATOM 0 HA GLU A 96 1.681 2.114 8.991 1.00 74.12 H new ATOM 0 HB2 GLU A 96 2.900 3.318 10.592 1.00 51.23 H new ATOM 0 HB3 GLU A 96 3.608 1.727 10.393 1.00 51.23 H new ATOM 0 HG2 GLU A 96 5.472 3.085 10.626 1.00 55.25 H new ATOM 0 HG3 GLU A 96 5.363 2.897 8.887 1.00 55.25 H new ATOM 828 N GLU A 97 3.244 4.270 7.035 1.00 43.42 N ATOM 829 CA GLU A 97 3.016 5.466 6.228 1.00 44.40 C ATOM 830 C GLU A 97 1.843 5.241 5.281 1.00 3.21 C ATOM 831 O GLU A 97 1.001 6.123 5.126 1.00 64.54 O ATOM 832 CB GLU A 97 4.286 5.879 5.448 1.00 22.30 C ATOM 833 CG GLU A 97 3.986 7.052 4.488 1.00 62.22 C ATOM 834 CD GLU A 97 5.204 7.924 4.172 1.00 14.32 C ATOM 835 OE1 GLU A 97 5.844 8.449 5.117 1.00 41.50 O ATOM 836 OE2 GLU A 97 5.464 8.142 2.965 1.00 44.13 O ATOM 0 H GLU A 97 4.177 3.872 6.927 1.00 43.42 H new ATOM 0 HA GLU A 97 2.772 6.288 6.901 1.00 44.40 H new ATOM 0 HB2 GLU A 97 5.070 6.168 6.148 1.00 22.30 H new ATOM 0 HB3 GLU A 97 4.663 5.027 4.882 1.00 22.30 H new ATOM 0 HG2 GLU A 97 3.586 6.652 3.556 1.00 62.22 H new ATOM 0 HG3 GLU A 97 3.208 7.677 4.926 1.00 62.22 H new ATOM 843 N THR A 98 1.806 4.072 4.651 1.00 63.43 N ATOM 844 CA THR A 98 0.795 3.638 3.702 1.00 24.22 C ATOM 845 C THR A 98 -0.587 3.592 4.360 1.00 50.35 C ATOM 846 O THR A 98 -1.587 4.003 3.763 1.00 24.14 O ATOM 847 CB THR A 98 1.224 2.279 3.117 1.00 13.31 C ATOM 848 OG1 THR A 98 2.568 2.342 2.679 1.00 43.42 O ATOM 849 CG2 THR A 98 0.377 1.899 1.913 1.00 1.32 C ATOM 0 H THR A 98 2.524 3.363 4.800 1.00 63.43 H new ATOM 0 HA THR A 98 0.711 4.353 2.883 1.00 24.22 H new ATOM 0 HB THR A 98 1.099 1.538 3.907 1.00 13.31 H new ATOM 0 HG1 THR A 98 3.166 2.150 3.431 1.00 43.42 H new ATOM 0 HG21 THR A 98 0.707 0.935 1.526 1.00 1.32 H new ATOM 0 HG22 THR A 98 -0.669 1.831 2.211 1.00 1.32 H new ATOM 0 HG23 THR A 98 0.485 2.658 1.138 1.00 1.32 H new ATOM 857 N VAL A 99 -0.665 3.088 5.581 1.00 34.32 N ATOM 858 CA VAL A 99 -1.917 2.979 6.322 1.00 43.54 C ATOM 859 C VAL A 99 -2.347 4.360 6.829 1.00 24.11 C ATOM 860 O VAL A 99 -3.532 4.677 6.763 1.00 60.32 O ATOM 861 CB VAL A 99 -1.785 1.910 7.426 1.00 24.20 C ATOM 862 CG1 VAL A 99 -3.049 1.789 8.288 1.00 75.02 C ATOM 863 CG2 VAL A 99 -1.537 0.528 6.793 1.00 42.20 C ATOM 0 H VAL A 99 0.145 2.739 6.093 1.00 34.32 H new ATOM 0 HA VAL A 99 -2.720 2.637 5.670 1.00 43.54 H new ATOM 0 HB VAL A 99 -0.952 2.225 8.055 1.00 24.20 H new ATOM 0 HG11 VAL A 99 -2.899 1.022 9.048 1.00 75.02 H new ATOM 0 HG12 VAL A 99 -3.252 2.744 8.772 1.00 75.02 H new ATOM 0 HG13 VAL A 99 -3.895 1.514 7.657 1.00 75.02 H new ATOM 0 HG21 VAL A 99 -1.445 -0.221 7.579 1.00 42.20 H new ATOM 0 HG22 VAL A 99 -2.373 0.270 6.143 1.00 42.20 H new ATOM 0 HG23 VAL A 99 -0.617 0.555 6.208 1.00 42.20 H new ATOM 873 N GLU A 100 -1.406 5.198 7.266 1.00 65.22 N ATOM 874 CA GLU A 100 -1.652 6.535 7.802 1.00 63.53 C ATOM 875 C GLU A 100 -2.188 7.468 6.722 1.00 54.42 C ATOM 876 O GLU A 100 -3.063 8.295 6.981 1.00 21.44 O ATOM 877 CB GLU A 100 -0.373 7.075 8.460 1.00 4.22 C ATOM 878 CG GLU A 100 -0.099 6.474 9.851 1.00 72.02 C ATOM 879 CD GLU A 100 -1.052 6.945 10.954 1.00 32.22 C ATOM 880 OE1 GLU A 100 -1.999 7.712 10.693 1.00 65.23 O ATOM 881 OE2 GLU A 100 -0.862 6.561 12.134 1.00 10.24 O ATOM 0 H GLU A 100 -0.416 4.954 7.255 1.00 65.22 H new ATOM 0 HA GLU A 100 -2.423 6.477 8.570 1.00 63.53 H new ATOM 0 HB2 GLU A 100 0.477 6.868 7.809 1.00 4.22 H new ATOM 0 HB3 GLU A 100 -0.449 8.159 8.549 1.00 4.22 H new ATOM 0 HG2 GLU A 100 -0.157 5.388 9.780 1.00 72.02 H new ATOM 0 HG3 GLU A 100 0.922 6.720 10.143 1.00 72.02 H new ATOM 888 N ARG A 101 -1.694 7.343 5.491 1.00 74.00 N ATOM 889 CA ARG A 101 -2.177 8.172 4.394 1.00 32.02 C ATOM 890 C ARG A 101 -3.521 7.604 3.933 1.00 73.02 C ATOM 891 O ARG A 101 -4.459 8.341 3.648 1.00 22.41 O ATOM 892 CB ARG A 101 -1.111 8.249 3.296 1.00 62.11 C ATOM 893 CG ARG A 101 -0.778 6.881 2.694 1.00 11.13 C ATOM 894 CD ARG A 101 0.493 6.825 1.854 1.00 62.22 C ATOM 895 NE ARG A 101 0.502 7.928 0.897 1.00 11.11 N ATOM 896 CZ ARG A 101 -0.216 8.043 -0.222 1.00 72.25 C ATOM 897 NH1 ARG A 101 -0.790 6.988 -0.777 1.00 40.20 N ATOM 898 NH2 ARG A 101 -0.394 9.228 -0.776 1.00 55.14 N ATOM 0 H ARG A 101 -0.964 6.679 5.232 1.00 74.00 H new ATOM 0 HA ARG A 101 -2.349 9.203 4.701 1.00 32.02 H new ATOM 0 HB2 ARG A 101 -1.458 8.914 2.505 1.00 62.11 H new ATOM 0 HB3 ARG A 101 -0.203 8.690 3.708 1.00 62.11 H new ATOM 0 HG2 ARG A 101 -0.688 6.159 3.505 1.00 11.13 H new ATOM 0 HG3 ARG A 101 -1.616 6.562 2.075 1.00 11.13 H new ATOM 0 HD2 ARG A 101 1.369 6.884 2.499 1.00 62.22 H new ATOM 0 HD3 ARG A 101 0.550 5.873 1.326 1.00 62.22 H new ATOM 0 HE ARG A 101 1.132 8.702 1.109 1.00 11.11 H new ATOM 0 HH11 ARG A 101 -0.687 6.068 -0.349 1.00 40.20 H new ATOM 0 HH12 ARG A 101 -1.335 7.095 -1.632 1.00 40.20 H new ATOM 0 HH21 ARG A 101 0.018 10.058 -0.349 1.00 55.14 H new ATOM 0 HH22 ARG A 101 -0.943 9.314 -1.631 1.00 55.14 H new ATOM 912 N TYR A 102 -3.660 6.280 3.882 1.00 40.25 N ATOM 913 CA TYR A 102 -4.902 5.626 3.475 1.00 13.12 C ATOM 914 C TYR A 102 -6.084 6.086 4.309 1.00 5.14 C ATOM 915 O TYR A 102 -7.074 6.525 3.733 1.00 11.14 O ATOM 916 CB TYR A 102 -4.754 4.113 3.564 1.00 52.42 C ATOM 917 CG TYR A 102 -6.007 3.335 3.893 1.00 10.43 C ATOM 918 CD1 TYR A 102 -6.958 3.074 2.897 1.00 55.31 C ATOM 919 CD2 TYR A 102 -6.228 2.890 5.210 1.00 20.43 C ATOM 920 CE1 TYR A 102 -8.096 2.315 3.193 1.00 71.43 C ATOM 921 CE2 TYR A 102 -7.377 2.151 5.523 1.00 64.45 C ATOM 922 CZ TYR A 102 -8.295 1.830 4.501 1.00 54.21 C ATOM 923 OH TYR A 102 -9.368 1.036 4.746 1.00 43.24 O ATOM 0 H TYR A 102 -2.912 5.629 4.122 1.00 40.25 H new ATOM 0 HA TYR A 102 -5.098 5.910 2.441 1.00 13.12 H new ATOM 0 HB2 TYR A 102 -4.367 3.751 2.612 1.00 52.42 H new ATOM 0 HB3 TYR A 102 -4.003 3.887 4.320 1.00 52.42 H new ATOM 0 HD1 TYR A 102 -6.812 3.460 1.899 1.00 55.31 H new ATOM 0 HD2 TYR A 102 -5.509 3.119 5.983 1.00 20.43 H new ATOM 0 HE1 TYR A 102 -8.820 2.101 2.421 1.00 71.43 H new ATOM 0 HE2 TYR A 102 -7.558 1.830 6.538 1.00 64.45 H new ATOM 0 HH TYR A 102 -9.374 0.777 5.691 1.00 43.24 H new ATOM 933 N LEU A 103 -5.967 6.026 5.636 1.00 12.14 N ATOM 934 CA LEU A 103 -7.032 6.426 6.551 1.00 40.40 C ATOM 935 C LEU A 103 -7.443 7.893 6.411 1.00 23.40 C ATOM 936 O LEU A 103 -8.498 8.278 6.919 1.00 52.03 O ATOM 937 CB LEU A 103 -6.694 6.018 7.988 1.00 14.21 C ATOM 938 CG LEU A 103 -5.386 6.576 8.576 1.00 73.22 C ATOM 939 CD1 LEU A 103 -5.499 8.000 9.119 1.00 2.01 C ATOM 940 CD2 LEU A 103 -4.920 5.663 9.712 1.00 72.41 C ATOM 0 H LEU A 103 -5.125 5.696 6.107 1.00 12.14 H new ATOM 0 HA LEU A 103 -7.928 5.876 6.262 1.00 40.40 H new ATOM 0 HB2 LEU A 103 -7.516 6.329 8.632 1.00 14.21 H new ATOM 0 HB3 LEU A 103 -6.649 4.930 8.031 1.00 14.21 H new ATOM 0 HG LEU A 103 -4.673 6.608 7.752 1.00 73.22 H new ATOM 0 HD11 LEU A 103 -4.534 8.316 9.514 1.00 2.01 H new ATOM 0 HD12 LEU A 103 -5.800 8.673 8.316 1.00 2.01 H new ATOM 0 HD13 LEU A 103 -6.244 8.028 9.914 1.00 2.01 H new ATOM 0 HD21 LEU A 103 -3.993 6.052 10.134 1.00 72.41 H new ATOM 0 HD22 LEU A 103 -5.685 5.628 10.487 1.00 72.41 H new ATOM 0 HD23 LEU A 103 -4.749 4.659 9.325 1.00 72.41 H new ATOM 952 N ARG A 104 -6.619 8.716 5.757 1.00 4.34 N ATOM 953 CA ARG A 104 -6.905 10.134 5.514 1.00 43.22 C ATOM 954 C ARG A 104 -7.661 10.286 4.186 1.00 64.41 C ATOM 955 O ARG A 104 -8.149 11.376 3.890 1.00 42.41 O ATOM 956 CB ARG A 104 -5.598 10.963 5.568 1.00 51.40 C ATOM 957 CG ARG A 104 -5.067 11.407 4.187 1.00 13.35 C ATOM 958 CD ARG A 104 -3.592 11.802 4.213 1.00 52.34 C ATOM 959 NE ARG A 104 -3.433 13.255 4.328 1.00 42.43 N ATOM 960 CZ ARG A 104 -2.430 13.971 3.813 1.00 73.30 C ATOM 961 NH1 ARG A 104 -1.523 13.423 3.014 1.00 33.23 N ATOM 962 NH2 ARG A 104 -2.329 15.260 4.102 1.00 34.33 N ATOM 0 H ARG A 104 -5.723 8.413 5.376 1.00 4.34 H new ATOM 0 HA ARG A 104 -7.551 10.527 6.299 1.00 43.22 H new ATOM 0 HB2 ARG A 104 -5.769 11.849 6.180 1.00 51.40 H new ATOM 0 HB3 ARG A 104 -4.829 10.374 6.067 1.00 51.40 H new ATOM 0 HG2 ARG A 104 -5.208 10.596 3.472 1.00 13.35 H new ATOM 0 HG3 ARG A 104 -5.657 12.252 3.831 1.00 13.35 H new ATOM 0 HD2 ARG A 104 -3.097 11.312 5.051 1.00 52.34 H new ATOM 0 HD3 ARG A 104 -3.103 11.451 3.304 1.00 52.34 H new ATOM 0 HE ARG A 104 -4.150 13.763 4.846 1.00 42.43 H new ATOM 0 HH11 ARG A 104 -1.582 12.432 2.780 1.00 33.23 H new ATOM 0 HH12 ARG A 104 -0.767 13.993 2.634 1.00 33.23 H new ATOM 0 HH21 ARG A 104 -3.015 15.701 4.715 1.00 34.33 H new ATOM 0 HH22 ARG A 104 -1.565 15.812 3.712 1.00 34.33 H new ATOM 976 N GLY A 105 -7.730 9.229 3.370 1.00 62.11 N ATOM 977 CA GLY A 105 -8.395 9.247 2.080 1.00 51.12 C ATOM 978 C GLY A 105 -7.470 9.779 0.983 1.00 43.05 C ATOM 979 O GLY A 105 -7.973 10.332 -0.001 1.00 32.11 O ATOM 0 H GLY A 105 -7.316 8.326 3.599 1.00 62.11 H new ATOM 0 HA2 GLY A 105 -8.724 8.240 1.824 1.00 51.12 H new ATOM 0 HA3 GLY A 105 -9.288 9.869 2.138 1.00 51.12 H new ATOM 983 N ASP A 106 -6.143 9.606 1.123 1.00 12.44 N ATOM 984 CA ASP A 106 -5.125 10.076 0.163 1.00 63.21 C ATOM 985 C ASP A 106 -5.232 9.389 -1.212 1.00 74.23 C ATOM 986 O ASP A 106 -6.129 8.568 -1.432 1.00 33.10 O ATOM 987 CB ASP A 106 -3.707 9.866 0.728 1.00 72.22 C ATOM 988 CG ASP A 106 -2.726 10.990 0.388 1.00 62.21 C ATOM 989 OD1 ASP A 106 -2.771 11.515 -0.747 1.00 60.31 O ATOM 990 OD2 ASP A 106 -1.860 11.297 1.240 1.00 42.15 O ATOM 0 H ASP A 106 -5.738 9.124 1.926 1.00 12.44 H new ATOM 0 HA ASP A 106 -5.315 11.139 0.016 1.00 63.21 H new ATOM 0 HB2 ASP A 106 -3.770 9.769 1.812 1.00 72.22 H new ATOM 0 HB3 ASP A 106 -3.311 8.925 0.346 1.00 72.22 H new ATOM 995 N GLU A 107 -4.335 9.715 -2.144 1.00 23.32 N ATOM 996 CA GLU A 107 -4.256 9.176 -3.496 1.00 23.12 C ATOM 997 C GLU A 107 -3.430 7.897 -3.541 1.00 32.34 C ATOM 998 O GLU A 107 -2.391 7.790 -2.882 1.00 20.25 O ATOM 999 CB GLU A 107 -3.785 10.266 -4.456 1.00 3.11 C ATOM 1000 CG GLU A 107 -2.340 10.765 -4.286 1.00 23.55 C ATOM 1001 CD GLU A 107 -1.988 11.794 -5.365 1.00 33.22 C ATOM 1002 OE1 GLU A 107 -1.859 11.396 -6.550 1.00 52.42 O ATOM 1003 OE2 GLU A 107 -1.863 12.999 -5.035 1.00 64.23 O ATOM 0 H GLU A 107 -3.604 10.402 -1.961 1.00 23.32 H new ATOM 0 HA GLU A 107 -5.248 8.872 -3.831 1.00 23.12 H new ATOM 0 HB2 GLU A 107 -3.898 9.893 -5.474 1.00 3.11 H new ATOM 0 HB3 GLU A 107 -4.454 11.121 -4.353 1.00 3.11 H new ATOM 0 HG2 GLU A 107 -2.218 11.211 -3.299 1.00 23.55 H new ATOM 0 HG3 GLU A 107 -1.651 9.922 -4.342 1.00 23.55 H new ATOM 1010 N PHE A 108 -3.922 6.918 -4.304 1.00 4.11 N ATOM 1011 CA PHE A 108 -3.318 5.613 -4.480 1.00 43.51 C ATOM 1012 C PHE A 108 -3.454 5.111 -5.914 1.00 14.30 C ATOM 1013 O PHE A 108 -4.526 4.683 -6.349 1.00 74.01 O ATOM 1014 CB PHE A 108 -4.010 4.609 -3.552 1.00 12.41 C ATOM 1015 CG PHE A 108 -3.551 4.676 -2.119 1.00 74.11 C ATOM 1016 CD1 PHE A 108 -4.116 5.597 -1.225 1.00 51.00 C ATOM 1017 CD2 PHE A 108 -2.542 3.802 -1.688 1.00 41.50 C ATOM 1018 CE1 PHE A 108 -3.675 5.634 0.106 1.00 75.21 C ATOM 1019 CE2 PHE A 108 -2.151 3.791 -0.342 1.00 24.12 C ATOM 1020 CZ PHE A 108 -2.720 4.705 0.559 1.00 74.13 C ATOM 0 H PHE A 108 -4.787 7.026 -4.834 1.00 4.11 H new ATOM 0 HA PHE A 108 -2.258 5.705 -4.244 1.00 43.51 H new ATOM 0 HB2 PHE A 108 -5.086 4.782 -3.586 1.00 12.41 H new ATOM 0 HB3 PHE A 108 -3.837 3.602 -3.931 1.00 12.41 H new ATOM 0 HD1 PHE A 108 -4.887 6.275 -1.560 1.00 51.00 H new ATOM 0 HD2 PHE A 108 -2.066 3.137 -2.394 1.00 41.50 H new ATOM 0 HE1 PHE A 108 -4.069 6.377 0.784 1.00 75.21 H new ATOM 0 HE2 PHE A 108 -1.413 3.081 0.001 1.00 24.12 H new ATOM 0 HZ PHE A 108 -2.425 4.695 1.598 1.00 74.13 H new ATOM 1030 N SER A 109 -2.331 5.070 -6.612 1.00 73.25 N ATOM 1031 CA SER A 109 -2.243 4.574 -7.978 1.00 23.02 C ATOM 1032 C SER A 109 -2.121 3.044 -7.984 1.00 60.35 C ATOM 1033 O SER A 109 -2.036 2.401 -6.931 1.00 54.44 O ATOM 1034 CB SER A 109 -0.985 5.143 -8.655 1.00 13.33 C ATOM 1035 OG SER A 109 -0.935 6.547 -8.619 1.00 12.10 O ATOM 0 H SER A 109 -1.436 5.387 -6.238 1.00 73.25 H new ATOM 0 HA SER A 109 -3.143 4.882 -8.509 1.00 23.02 H new ATOM 0 HB2 SER A 109 -0.100 4.740 -8.164 1.00 13.33 H new ATOM 0 HB3 SER A 109 -0.954 4.809 -9.692 1.00 13.33 H new ATOM 0 HG SER A 109 -0.117 6.857 -9.060 1.00 12.10 H new ATOM 1041 N PHE A 110 -2.096 2.463 -9.178 1.00 42.23 N ATOM 1042 CA PHE A 110 -1.946 1.045 -9.467 1.00 2.20 C ATOM 1043 C PHE A 110 -0.518 0.834 -9.990 1.00 52.33 C ATOM 1044 O PHE A 110 0.085 1.783 -10.499 1.00 24.23 O ATOM 1045 CB PHE A 110 -2.975 0.613 -10.518 1.00 52.11 C ATOM 1046 CG PHE A 110 -4.335 0.301 -9.934 1.00 45.20 C ATOM 1047 CD1 PHE A 110 -4.615 -0.996 -9.457 1.00 3.31 C ATOM 1048 CD2 PHE A 110 -5.314 1.308 -9.848 1.00 14.44 C ATOM 1049 CE1 PHE A 110 -5.879 -1.281 -8.916 1.00 33.25 C ATOM 1050 CE2 PHE A 110 -6.575 1.017 -9.301 1.00 62.11 C ATOM 1051 CZ PHE A 110 -6.856 -0.277 -8.834 1.00 33.42 C ATOM 0 H PHE A 110 -2.187 3.014 -10.032 1.00 42.23 H new ATOM 0 HA PHE A 110 -2.114 0.445 -8.573 1.00 2.20 H new ATOM 0 HB2 PHE A 110 -3.079 1.404 -11.260 1.00 52.11 H new ATOM 0 HB3 PHE A 110 -2.602 -0.267 -11.041 1.00 52.11 H new ATOM 0 HD1 PHE A 110 -3.860 -1.767 -9.508 1.00 3.31 H new ATOM 0 HD2 PHE A 110 -5.096 2.305 -10.202 1.00 14.44 H new ATOM 0 HE1 PHE A 110 -6.100 -2.277 -8.562 1.00 33.25 H new ATOM 0 HE2 PHE A 110 -7.328 1.789 -9.240 1.00 62.11 H new ATOM 0 HZ PHE A 110 -7.825 -0.500 -8.411 1.00 33.42 H new ATOM 1061 N PRO A 111 0.027 -0.387 -9.892 1.00 33.42 N ATOM 1062 CA PRO A 111 1.379 -0.670 -10.350 1.00 65.32 C ATOM 1063 C PRO A 111 1.508 -0.566 -11.876 1.00 73.44 C ATOM 1064 O PRO A 111 0.525 -0.811 -12.577 1.00 44.33 O ATOM 1065 CB PRO A 111 1.699 -2.075 -9.837 1.00 54.52 C ATOM 1066 CG PRO A 111 0.336 -2.731 -9.632 1.00 33.45 C ATOM 1067 CD PRO A 111 -0.597 -1.568 -9.318 1.00 41.13 C ATOM 0 HA PRO A 111 2.089 0.063 -9.966 1.00 65.32 H new ATOM 0 HB2 PRO A 111 2.302 -2.631 -10.555 1.00 54.52 H new ATOM 0 HB3 PRO A 111 2.265 -2.038 -8.906 1.00 54.52 H new ATOM 0 HG2 PRO A 111 0.015 -3.269 -10.524 1.00 33.45 H new ATOM 0 HG3 PRO A 111 0.361 -3.453 -8.816 1.00 33.45 H new ATOM 0 HD2 PRO A 111 -1.585 -1.734 -9.746 1.00 41.13 H new ATOM 0 HD3 PRO A 111 -0.731 -1.455 -8.242 1.00 41.13 H new ATOM 1075 N PRO A 112 2.715 -0.283 -12.397 1.00 3.31 N ATOM 1076 CA PRO A 112 2.984 -0.142 -13.815 1.00 43.14 C ATOM 1077 C PRO A 112 2.674 -1.435 -14.552 1.00 71.13 C ATOM 1078 O PRO A 112 3.246 -2.489 -14.255 1.00 12.34 O ATOM 1079 CB PRO A 112 4.457 0.268 -13.923 1.00 72.44 C ATOM 1080 CG PRO A 112 5.077 -0.212 -12.620 1.00 54.12 C ATOM 1081 CD PRO A 112 3.923 0.007 -11.653 1.00 10.11 C ATOM 0 HA PRO A 112 2.351 0.612 -14.283 1.00 43.14 H new ATOM 0 HB2 PRO A 112 4.936 -0.194 -14.786 1.00 72.44 H new ATOM 0 HB3 PRO A 112 4.562 1.347 -14.040 1.00 72.44 H new ATOM 0 HG2 PRO A 112 5.382 -1.257 -12.669 1.00 54.12 H new ATOM 0 HG3 PRO A 112 5.960 0.365 -12.346 1.00 54.12 H new ATOM 0 HD2 PRO A 112 4.012 -0.646 -10.785 1.00 10.11 H new ATOM 0 HD3 PRO A 112 3.915 1.032 -11.281 1.00 10.11 H new ATOM 1089 N GLY A 113 1.798 -1.332 -15.545 1.00 20.44 N ATOM 1090 CA GLY A 113 1.353 -2.434 -16.374 1.00 24.54 C ATOM 1091 C GLY A 113 -0.025 -2.933 -15.960 1.00 23.11 C ATOM 1092 O GLY A 113 -0.528 -3.874 -16.570 1.00 41.43 O ATOM 0 H GLY A 113 1.365 -0.444 -15.800 1.00 20.44 H new ATOM 0 HA2 GLY A 113 1.327 -2.117 -17.417 1.00 24.54 H new ATOM 0 HA3 GLY A 113 2.071 -3.252 -16.308 1.00 24.54 H new ATOM 1096 N PHE A 114 -0.626 -2.411 -14.888 1.00 3.41 N ATOM 1097 CA PHE A 114 -1.958 -2.824 -14.456 1.00 22.34 C ATOM 1098 C PHE A 114 -3.017 -2.154 -15.341 1.00 12.14 C ATOM 1099 O PHE A 114 -4.081 -2.722 -15.595 1.00 64.14 O ATOM 1100 CB PHE A 114 -2.154 -2.393 -12.995 1.00 52.10 C ATOM 1101 CG PHE A 114 -3.472 -2.815 -12.376 1.00 11.21 C ATOM 1102 CD1 PHE A 114 -4.625 -2.030 -12.571 1.00 53.11 C ATOM 1103 CD2 PHE A 114 -3.546 -3.985 -11.597 1.00 62.03 C ATOM 1104 CE1 PHE A 114 -5.855 -2.441 -12.033 1.00 61.43 C ATOM 1105 CE2 PHE A 114 -4.775 -4.385 -11.047 1.00 3.44 C ATOM 1106 CZ PHE A 114 -5.934 -3.626 -11.283 1.00 1.04 C ATOM 0 H PHE A 114 -0.203 -1.694 -14.299 1.00 3.41 H new ATOM 0 HA PHE A 114 -2.060 -3.906 -14.541 1.00 22.34 H new ATOM 0 HB2 PHE A 114 -1.340 -2.805 -12.398 1.00 52.10 H new ATOM 0 HB3 PHE A 114 -2.074 -1.307 -12.938 1.00 52.10 H new ATOM 0 HD1 PHE A 114 -4.563 -1.111 -13.135 1.00 53.11 H new ATOM 0 HD2 PHE A 114 -2.658 -4.575 -11.422 1.00 62.03 H new ATOM 0 HE1 PHE A 114 -6.741 -1.846 -12.196 1.00 61.43 H new ATOM 0 HE2 PHE A 114 -4.829 -5.278 -10.442 1.00 3.44 H new ATOM 0 HZ PHE A 114 -6.884 -3.953 -10.888 1.00 1.04 H new ATOM 1116 N GLU A 115 -2.751 -0.923 -15.777 1.00 62.42 N ATOM 1117 CA GLU A 115 -3.638 -0.106 -16.601 1.00 14.02 C ATOM 1118 C GLU A 115 -3.570 -0.511 -18.066 1.00 72.21 C ATOM 1119 O GLU A 115 -4.004 0.274 -18.932 1.00 11.15 O ATOM 1120 CB GLU A 115 -3.279 1.374 -16.411 1.00 3.23 C ATOM 1121 CG GLU A 115 -3.337 1.816 -14.942 1.00 30.34 C ATOM 1122 CD GLU A 115 -2.650 3.165 -14.793 1.00 31.12 C ATOM 1123 OE1 GLU A 115 -1.414 3.185 -14.557 1.00 23.22 O ATOM 1124 OE2 GLU A 115 -3.350 4.191 -14.925 1.00 31.24 O ATOM 0 H GLU A 115 -1.875 -0.449 -15.556 1.00 62.42 H new ATOM 0 HA GLU A 115 -4.668 -0.267 -16.282 1.00 14.02 H new ATOM 0 HB2 GLU A 115 -2.277 1.553 -16.800 1.00 3.23 H new ATOM 0 HB3 GLU A 115 -3.963 1.987 -16.998 1.00 3.23 H new ATOM 0 HG2 GLU A 115 -4.374 1.885 -14.612 1.00 30.34 H new ATOM 0 HG3 GLU A 115 -2.849 1.075 -14.308 1.00 30.34 H new