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 -163:sc= 0.871 USER MOD Set 1.2: A 98 THR OG1 : rot 85:sc= 1.58 USER MOD Single : A 63 HIS : no HD1:sc= -0.0775 X(o=-0.077,f=0) USER MOD Single : A 66 THR OG1 : rot -170:sc= -0.0405 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0.00951 USER MOD Single : A 68 GLN : amide:sc= -0.129 X(o=-0.13,f=-0.0011) USER MOD Single : A 69 MET CE :methyl 164:sc= -0.123 (180deg=-0.438) USER MOD Single : A 72 THR OG1 : rot 94:sc= 1.25 USER MOD Single : A 74 GLN : amide:sc= 1.08 K(o=1.1,f=-0.81) USER MOD Single : A 75 ASN : amide:sc= -0.0474 X(o=-0.047,f=-0.24) USER MOD Single : A 79 ASN : amide:sc= 0.728 K(o=0.73,f=0) USER MOD Single : A 81 HIS : no HD1:sc= -2.89! C(o=-2.9!,f=-8.2!) USER MOD Single : A 84 GLN : amide:sc= 0.219 K(o=0.22,f=-5.4!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 90:sc= 1.23 USER MOD Single : A 91 ASN : amide:sc= 1.52 K(o=1.5,f=-0.0045) USER MOD Single : A 94 SER OG : rot 180:sc= 0 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 11.446 2.037 -2.950 1.00 71.32 N ATOM 303 CA HIS A 63 11.922 1.251 -1.832 1.00 43.24 C ATOM 304 C HIS A 63 11.498 -0.201 -2.075 1.00 21.04 C ATOM 305 O HIS A 63 10.426 -0.427 -2.637 1.00 75.04 O ATOM 306 CB HIS A 63 11.310 1.809 -0.552 1.00 15.32 C ATOM 307 CG HIS A 63 11.816 3.188 -0.208 1.00 34.50 C ATOM 308 ND1 HIS A 63 13.123 3.513 0.078 1.00 54.25 N ATOM 309 CD2 HIS A 63 11.066 4.327 -0.097 1.00 15.21 C ATOM 310 CE1 HIS A 63 13.163 4.822 0.362 1.00 51.50 C ATOM 311 NE2 HIS A 63 11.931 5.362 0.282 1.00 73.31 N ATOM 0 HA HIS A 63 13.007 1.293 -1.733 1.00 43.24 H new ATOM 0 HB2 HIS A 63 10.226 1.842 -0.659 1.00 15.32 H new ATOM 0 HB3 HIS A 63 11.528 1.132 0.274 1.00 15.32 H new ATOM 0 HD2 HIS A 63 10.003 4.412 -0.270 1.00 15.21 H new ATOM 0 HE1 HIS A 63 14.058 5.368 0.619 1.00 51.50 H new ATOM 0 HE2 HIS A 63 11.678 6.334 0.462 1.00 73.31 H new ATOM 319 N PRO A 64 12.307 -1.193 -1.680 1.00 11.14 N ATOM 320 CA PRO A 64 11.982 -2.594 -1.867 1.00 61.20 C ATOM 321 C PRO A 64 10.914 -3.003 -0.855 1.00 61.11 C ATOM 322 O PRO A 64 10.883 -2.497 0.270 1.00 72.21 O ATOM 323 CB PRO A 64 13.298 -3.332 -1.610 1.00 74.53 C ATOM 324 CG PRO A 64 13.985 -2.455 -0.575 1.00 64.33 C ATOM 325 CD PRO A 64 13.582 -1.053 -1.010 1.00 23.12 C ATOM 0 HA PRO A 64 11.585 -2.817 -2.857 1.00 61.20 H new ATOM 0 HB2 PRO A 64 13.128 -4.341 -1.235 1.00 74.53 H new ATOM 0 HB3 PRO A 64 13.893 -3.425 -2.519 1.00 74.53 H new ATOM 0 HG2 PRO A 64 13.646 -2.679 0.436 1.00 64.33 H new ATOM 0 HG3 PRO A 64 15.067 -2.588 -0.585 1.00 64.33 H new ATOM 0 HD2 PRO A 64 13.500 -0.387 -0.151 1.00 23.12 H new ATOM 0 HD3 PRO A 64 14.328 -0.622 -1.678 1.00 23.12 H new ATOM 333 N VAL A 65 10.064 -3.952 -1.233 1.00 23.41 N ATOM 334 CA VAL A 65 9.000 -4.450 -0.366 1.00 14.44 C ATOM 335 C VAL A 65 8.958 -5.979 -0.406 1.00 20.44 C ATOM 336 O VAL A 65 9.624 -6.627 -1.229 1.00 43.52 O ATOM 337 CB VAL A 65 7.662 -3.756 -0.724 1.00 3.55 C ATOM 338 CG1 VAL A 65 7.778 -2.226 -0.624 1.00 30.25 C ATOM 339 CG2 VAL A 65 7.128 -4.089 -2.123 1.00 75.22 C ATOM 0 H VAL A 65 10.093 -4.398 -2.150 1.00 23.41 H new ATOM 0 HA VAL A 65 9.199 -4.193 0.674 1.00 14.44 H new ATOM 0 HB VAL A 65 6.958 -4.149 0.010 1.00 3.55 H new ATOM 0 HG11 VAL A 65 6.822 -1.771 -0.882 1.00 30.25 H new ATOM 0 HG12 VAL A 65 8.050 -1.947 0.394 1.00 30.25 H new ATOM 0 HG13 VAL A 65 8.545 -1.873 -1.314 1.00 30.25 H new ATOM 0 HG21 VAL A 65 6.189 -3.561 -2.289 1.00 75.22 H new ATOM 0 HG22 VAL A 65 7.856 -3.780 -2.873 1.00 75.22 H new ATOM 0 HG23 VAL A 65 6.959 -5.163 -2.202 1.00 75.22 H new ATOM 349 N THR A 66 8.248 -6.571 0.545 1.00 14.44 N ATOM 350 CA THR A 66 8.038 -8.004 0.694 1.00 22.33 C ATOM 351 C THR A 66 6.526 -8.242 0.746 1.00 30.54 C ATOM 352 O THR A 66 5.777 -7.353 1.159 1.00 21.31 O ATOM 353 CB THR A 66 8.764 -8.528 1.948 1.00 40.51 C ATOM 354 OG1 THR A 66 8.682 -7.594 3.005 1.00 21.31 O ATOM 355 CG2 THR A 66 10.240 -8.841 1.708 1.00 74.31 C ATOM 0 H THR A 66 7.777 -6.034 1.273 1.00 14.44 H new ATOM 0 HA THR A 66 8.458 -8.556 -0.147 1.00 22.33 H new ATOM 0 HB THR A 66 8.255 -9.456 2.208 1.00 40.51 H new ATOM 0 HG1 THR A 66 9.277 -7.871 3.733 1.00 21.31 H new ATOM 0 HG21 THR A 66 10.690 -9.205 2.632 1.00 74.31 H new ATOM 0 HG22 THR A 66 10.329 -9.605 0.935 1.00 74.31 H new ATOM 0 HG23 THR A 66 10.756 -7.937 1.385 1.00 74.31 H new ATOM 363 N THR A 67 6.068 -9.453 0.419 1.00 51.53 N ATOM 364 CA THR A 67 4.647 -9.806 0.429 1.00 33.15 C ATOM 365 C THR A 67 4.009 -9.499 1.793 1.00 73.13 C ATOM 366 O THR A 67 2.880 -9.019 1.841 1.00 34.04 O ATOM 367 CB THR A 67 4.489 -11.282 0.028 1.00 45.44 C ATOM 368 OG1 THR A 67 5.301 -11.536 -1.106 1.00 23.21 O ATOM 369 CG2 THR A 67 3.049 -11.659 -0.325 1.00 52.12 C ATOM 0 H THR A 67 6.677 -10.221 0.138 1.00 51.53 H new ATOM 0 HA THR A 67 4.115 -9.195 -0.300 1.00 33.15 H new ATOM 0 HB THR A 67 4.786 -11.880 0.889 1.00 45.44 H new ATOM 0 HG1 THR A 67 5.210 -12.475 -1.370 1.00 23.21 H new ATOM 0 HG21 THR A 67 3.006 -12.713 -0.599 1.00 52.12 H new ATOM 0 HG22 THR A 67 2.405 -11.481 0.536 1.00 52.12 H new ATOM 0 HG23 THR A 67 2.709 -11.052 -1.164 1.00 52.12 H new ATOM 377 N GLN A 68 4.746 -9.706 2.889 1.00 11.55 N ATOM 378 CA GLN A 68 4.284 -9.442 4.250 1.00 45.15 C ATOM 379 C GLN A 68 3.869 -7.976 4.441 1.00 24.14 C ATOM 380 O GLN A 68 2.957 -7.700 5.217 1.00 53.13 O ATOM 381 CB GLN A 68 5.375 -9.847 5.249 1.00 55.00 C ATOM 382 CG GLN A 68 6.650 -8.991 5.139 1.00 50.41 C ATOM 383 CD GLN A 68 7.935 -9.798 5.276 1.00 32.54 C ATOM 384 OE1 GLN A 68 8.795 -9.515 6.102 1.00 3.40 O ATOM 385 NE2 GLN A 68 8.113 -10.833 4.474 1.00 73.42 N ATOM 0 H GLN A 68 5.699 -10.069 2.851 1.00 11.55 H new ATOM 0 HA GLN A 68 3.393 -10.042 4.433 1.00 45.15 H new ATOM 0 HB2 GLN A 68 4.979 -9.767 6.261 1.00 55.00 H new ATOM 0 HB3 GLN A 68 5.634 -10.894 5.089 1.00 55.00 H new ATOM 0 HG2 GLN A 68 6.653 -8.478 4.177 1.00 50.41 H new ATOM 0 HG3 GLN A 68 6.629 -8.221 5.910 1.00 50.41 H new ATOM 0 HE21 GLN A 68 7.400 -11.073 3.785 1.00 73.42 H new ATOM 0 HE22 GLN A 68 8.963 -11.392 4.544 1.00 73.42 H new ATOM 394 N MET A 69 4.510 -7.024 3.754 1.00 33.12 N ATOM 395 CA MET A 69 4.142 -5.626 3.882 1.00 32.21 C ATOM 396 C MET A 69 2.772 -5.434 3.224 1.00 15.50 C ATOM 397 O MET A 69 1.924 -4.714 3.756 1.00 4.15 O ATOM 398 CB MET A 69 5.204 -4.741 3.220 1.00 42.41 C ATOM 399 CG MET A 69 6.563 -4.751 3.922 1.00 71.33 C ATOM 400 SD MET A 69 7.832 -3.814 3.025 1.00 43.25 S ATOM 401 CE MET A 69 7.305 -2.101 3.310 1.00 54.41 C ATOM 0 H MET A 69 5.280 -7.203 3.110 1.00 33.12 H new ATOM 0 HA MET A 69 4.084 -5.338 4.932 1.00 32.21 H new ATOM 0 HB2 MET A 69 5.339 -5.067 2.189 1.00 42.41 H new ATOM 0 HB3 MET A 69 4.835 -3.716 3.185 1.00 42.41 H new ATOM 0 HG2 MET A 69 6.452 -4.335 4.923 1.00 71.33 H new ATOM 0 HG3 MET A 69 6.897 -5.782 4.041 1.00 71.33 H new ATOM 0 HE1 MET A 69 8.124 -1.424 3.070 1.00 54.41 H new ATOM 0 HE2 MET A 69 6.448 -1.874 2.676 1.00 54.41 H new ATOM 0 HE3 MET A 69 7.025 -1.976 4.356 1.00 54.41 H new ATOM 411 N VAL A 70 2.553 -6.083 2.072 1.00 22.24 N ATOM 412 CA VAL A 70 1.320 -6.019 1.299 1.00 40.22 C ATOM 413 C VAL A 70 0.163 -6.522 2.152 1.00 73.54 C ATOM 414 O VAL A 70 -0.808 -5.796 2.357 1.00 30.03 O ATOM 415 CB VAL A 70 1.431 -6.794 -0.036 1.00 21.35 C ATOM 416 CG1 VAL A 70 0.228 -6.485 -0.931 1.00 53.22 C ATOM 417 CG2 VAL A 70 2.729 -6.492 -0.798 1.00 22.35 C ATOM 0 H VAL A 70 3.257 -6.685 1.645 1.00 22.24 H new ATOM 0 HA VAL A 70 1.132 -4.980 1.028 1.00 40.22 H new ATOM 0 HB VAL A 70 1.445 -7.853 0.221 1.00 21.35 H new ATOM 0 HG11 VAL A 70 0.319 -7.037 -1.867 1.00 53.22 H new ATOM 0 HG12 VAL A 70 -0.689 -6.782 -0.423 1.00 53.22 H new ATOM 0 HG13 VAL A 70 0.196 -5.416 -1.142 1.00 53.22 H new ATOM 0 HG21 VAL A 70 2.748 -7.065 -1.725 1.00 22.35 H new ATOM 0 HG22 VAL A 70 2.777 -5.428 -1.028 1.00 22.35 H new ATOM 0 HG23 VAL A 70 3.585 -6.769 -0.183 1.00 22.35 H new ATOM 427 N GLU A 71 0.255 -7.762 2.638 1.00 24.21 N ATOM 428 CA GLU A 71 -0.803 -8.325 3.466 1.00 52.35 C ATOM 429 C GLU A 71 -1.009 -7.490 4.728 1.00 40.34 C ATOM 430 O GLU A 71 -2.148 -7.325 5.134 1.00 64.14 O ATOM 431 CB GLU A 71 -0.588 -9.800 3.802 1.00 10.54 C ATOM 432 CG GLU A 71 0.812 -10.134 4.305 1.00 1.21 C ATOM 433 CD GLU A 71 0.871 -11.354 5.219 1.00 51.43 C ATOM 434 OE1 GLU A 71 0.042 -11.477 6.147 1.00 31.12 O ATOM 435 OE2 GLU A 71 1.758 -12.217 5.031 1.00 61.12 O ATOM 0 H GLU A 71 1.044 -8.386 2.472 1.00 24.21 H new ATOM 0 HA GLU A 71 -1.715 -8.285 2.871 1.00 52.35 H new ATOM 0 HB2 GLU A 71 -1.313 -10.097 4.559 1.00 10.54 H new ATOM 0 HB3 GLU A 71 -0.793 -10.396 2.913 1.00 10.54 H new ATOM 0 HG2 GLU A 71 1.463 -10.304 3.448 1.00 1.21 H new ATOM 0 HG3 GLU A 71 1.209 -9.272 4.841 1.00 1.21 H new ATOM 442 N THR A 72 0.039 -6.925 5.332 1.00 41.33 N ATOM 443 CA THR A 72 -0.119 -6.095 6.524 1.00 61.44 C ATOM 444 C THR A 72 -1.061 -4.928 6.195 1.00 31.21 C ATOM 445 O THR A 72 -2.137 -4.852 6.791 1.00 0.43 O ATOM 446 CB THR A 72 1.233 -5.661 7.109 1.00 23.45 C ATOM 447 OG1 THR A 72 1.972 -6.793 7.529 1.00 61.31 O ATOM 448 CG2 THR A 72 1.023 -4.799 8.353 1.00 43.14 C ATOM 0 H THR A 72 1.003 -7.028 5.015 1.00 41.33 H new ATOM 0 HA THR A 72 -0.580 -6.678 7.322 1.00 61.44 H new ATOM 0 HB THR A 72 1.761 -5.109 6.331 1.00 23.45 H new ATOM 0 HG1 THR A 72 2.573 -7.077 6.809 1.00 61.31 H new ATOM 0 HG21 THR A 72 1.991 -4.500 8.756 1.00 43.14 H new ATOM 0 HG22 THR A 72 0.450 -3.911 8.088 1.00 43.14 H new ATOM 0 HG23 THR A 72 0.479 -5.371 9.104 1.00 43.14 H new ATOM 456 N VAL A 73 -0.712 -4.044 5.245 1.00 23.24 N ATOM 457 CA VAL A 73 -1.604 -2.935 4.893 1.00 24.41 C ATOM 458 C VAL A 73 -2.976 -3.488 4.517 1.00 12.04 C ATOM 459 O VAL A 73 -3.961 -2.936 4.975 1.00 63.20 O ATOM 460 CB VAL A 73 -1.075 -2.101 3.717 1.00 71.22 C ATOM 461 CG1 VAL A 73 -1.997 -0.930 3.335 1.00 33.22 C ATOM 462 CG2 VAL A 73 0.309 -1.530 3.988 1.00 53.34 C ATOM 0 H VAL A 73 0.162 -4.076 4.720 1.00 23.24 H new ATOM 0 HA VAL A 73 -1.665 -2.284 5.765 1.00 24.41 H new ATOM 0 HB VAL A 73 -1.034 -2.808 2.888 1.00 71.22 H new ATOM 0 HG11 VAL A 73 -1.563 -0.383 2.498 1.00 33.22 H new ATOM 0 HG12 VAL A 73 -2.975 -1.316 3.048 1.00 33.22 H new ATOM 0 HG13 VAL A 73 -2.107 -0.260 4.188 1.00 33.22 H new ATOM 0 HG21 VAL A 73 0.638 -0.949 3.127 1.00 53.34 H new ATOM 0 HG22 VAL A 73 0.271 -0.886 4.867 1.00 53.34 H new ATOM 0 HG23 VAL A 73 1.011 -2.345 4.165 1.00 53.34 H new ATOM 472 N GLN A 74 -3.062 -4.560 3.725 1.00 43.52 N ATOM 473 CA GLN A 74 -4.340 -5.141 3.315 1.00 34.41 C ATOM 474 C GLN A 74 -5.209 -5.491 4.521 1.00 24.04 C ATOM 475 O GLN A 74 -6.388 -5.147 4.555 1.00 31.21 O ATOM 476 CB GLN A 74 -4.088 -6.392 2.459 1.00 12.42 C ATOM 477 CG GLN A 74 -5.354 -7.053 1.894 1.00 12.34 C ATOM 478 CD GLN A 74 -5.939 -6.312 0.700 1.00 41.44 C ATOM 479 OE1 GLN A 74 -5.784 -6.763 -0.434 1.00 4.32 O ATOM 480 NE2 GLN A 74 -6.609 -5.190 0.911 1.00 34.54 N ATOM 0 H GLN A 74 -2.248 -5.048 3.351 1.00 43.52 H new ATOM 0 HA GLN A 74 -4.879 -4.399 2.726 1.00 34.41 H new ATOM 0 HB2 GLN A 74 -3.435 -6.121 1.629 1.00 12.42 H new ATOM 0 HB3 GLN A 74 -3.551 -7.125 3.061 1.00 12.42 H new ATOM 0 HG2 GLN A 74 -5.120 -8.076 1.599 1.00 12.34 H new ATOM 0 HG3 GLN A 74 -6.106 -7.112 2.680 1.00 12.34 H new ATOM 0 HE21 GLN A 74 -6.724 -4.836 1.861 1.00 34.54 H new ATOM 0 HE22 GLN A 74 -7.010 -4.680 0.124 1.00 34.54 H new ATOM 489 N ASN A 75 -4.626 -6.169 5.508 1.00 51.40 N ATOM 490 CA ASN A 75 -5.304 -6.585 6.720 1.00 64.23 C ATOM 491 C ASN A 75 -5.856 -5.378 7.456 1.00 0.25 C ATOM 492 O ASN A 75 -6.955 -5.473 8.007 1.00 65.23 O ATOM 493 CB ASN A 75 -4.359 -7.343 7.667 1.00 3.13 C ATOM 494 CG ASN A 75 -4.093 -8.775 7.237 1.00 40.32 C ATOM 495 OD1 ASN A 75 -5.020 -9.518 6.927 1.00 12.31 O ATOM 496 ND2 ASN A 75 -2.846 -9.197 7.215 1.00 62.33 N ATOM 0 H ASN A 75 -3.645 -6.448 5.480 1.00 51.40 H new ATOM 0 HA ASN A 75 -6.115 -7.250 6.421 1.00 64.23 H new ATOM 0 HB2 ASN A 75 -3.411 -6.808 7.727 1.00 3.13 H new ATOM 0 HB3 ASN A 75 -4.787 -7.346 8.669 1.00 3.13 H new ATOM 0 HD21 ASN A 75 -2.637 -10.156 6.937 1.00 62.33 H new ATOM 0 HD22 ASN A 75 -2.089 -8.565 7.476 1.00 62.33 H new ATOM 503 N LEU A 76 -5.104 -4.273 7.494 1.00 30.21 N ATOM 504 CA LEU A 76 -5.523 -3.057 8.185 1.00 2.00 C ATOM 505 C LEU A 76 -6.384 -2.131 7.309 1.00 5.22 C ATOM 506 O LEU A 76 -7.107 -1.300 7.854 1.00 11.13 O ATOM 507 CB LEU A 76 -4.294 -2.284 8.707 1.00 75.22 C ATOM 508 CG LEU A 76 -3.244 -3.076 9.517 1.00 12.15 C ATOM 509 CD1 LEU A 76 -2.306 -2.101 10.235 1.00 11.33 C ATOM 510 CD2 LEU A 76 -3.818 -4.060 10.546 1.00 41.42 C ATOM 0 H LEU A 76 -4.190 -4.200 7.047 1.00 30.21 H new ATOM 0 HA LEU A 76 -6.145 -3.378 9.021 1.00 2.00 H new ATOM 0 HB2 LEU A 76 -3.790 -1.836 7.851 1.00 75.22 H new ATOM 0 HB3 LEU A 76 -4.652 -1.465 9.331 1.00 75.22 H new ATOM 0 HG LEU A 76 -2.716 -3.684 8.782 1.00 12.15 H new ATOM 0 HD11 LEU A 76 -1.566 -2.662 10.806 1.00 11.33 H new ATOM 0 HD12 LEU A 76 -1.799 -1.476 9.500 1.00 11.33 H new ATOM 0 HD13 LEU A 76 -2.884 -1.471 10.911 1.00 11.33 H new ATOM 0 HD21 LEU A 76 -3.001 -4.565 11.061 1.00 41.42 H new ATOM 0 HD22 LEU A 76 -4.423 -3.516 11.271 1.00 41.42 H new ATOM 0 HD23 LEU A 76 -4.438 -4.798 10.037 1.00 41.42 H new ATOM 522 N ALA A 77 -6.345 -2.265 5.982 1.00 11.23 N ATOM 523 CA ALA A 77 -7.070 -1.468 5.002 1.00 20.33 C ATOM 524 C ALA A 77 -7.848 -2.409 4.067 1.00 43.11 C ATOM 525 O ALA A 77 -7.447 -2.623 2.917 1.00 13.13 O ATOM 526 CB ALA A 77 -6.088 -0.555 4.251 1.00 43.42 C ATOM 0 H ALA A 77 -5.768 -2.980 5.539 1.00 11.23 H new ATOM 0 HA ALA A 77 -7.796 -0.818 5.490 1.00 20.33 H new ATOM 0 HB1 ALA A 77 -6.633 0.040 3.518 1.00 43.42 H new ATOM 0 HB2 ALA A 77 -5.592 0.107 4.960 1.00 43.42 H new ATOM 0 HB3 ALA A 77 -5.342 -1.164 3.741 1.00 43.42 H new ATOM 532 N PRO A 78 -8.993 -2.946 4.519 1.00 32.21 N ATOM 533 CA PRO A 78 -9.835 -3.864 3.748 1.00 64.10 C ATOM 534 C PRO A 78 -10.545 -3.197 2.561 1.00 44.41 C ATOM 535 O PRO A 78 -11.337 -3.844 1.879 1.00 33.11 O ATOM 536 CB PRO A 78 -10.832 -4.433 4.764 1.00 11.33 C ATOM 537 CG PRO A 78 -10.985 -3.290 5.757 1.00 42.41 C ATOM 538 CD PRO A 78 -9.563 -2.753 5.846 1.00 62.22 C ATOM 0 HA PRO A 78 -9.230 -4.640 3.280 1.00 64.10 H new ATOM 0 HB2 PRO A 78 -11.782 -4.694 4.297 1.00 11.33 H new ATOM 0 HB3 PRO A 78 -10.453 -5.336 5.241 1.00 11.33 H new ATOM 0 HG2 PRO A 78 -11.685 -2.533 5.403 1.00 42.41 H new ATOM 0 HG3 PRO A 78 -11.351 -3.636 6.724 1.00 42.41 H new ATOM 0 HD2 PRO A 78 -9.558 -1.700 6.127 1.00 62.22 H new ATOM 0 HD3 PRO A 78 -8.988 -3.287 6.602 1.00 62.22 H new ATOM 546 N ASN A 79 -10.349 -1.891 2.342 1.00 72.32 N ATOM 547 CA ASN A 79 -10.962 -1.137 1.246 1.00 4.12 C ATOM 548 C ASN A 79 -9.930 -0.740 0.182 1.00 23.23 C ATOM 549 O ASN A 79 -10.149 0.218 -0.562 1.00 65.00 O ATOM 550 CB ASN A 79 -11.765 0.058 1.794 1.00 35.42 C ATOM 551 CG ASN A 79 -13.030 0.267 0.969 1.00 0.10 C ATOM 552 OD1 ASN A 79 -14.135 0.068 1.459 1.00 53.30 O ATOM 553 ND2 ASN A 79 -12.917 0.594 -0.304 1.00 21.50 N ATOM 0 H ASN A 79 -9.747 -1.319 2.935 1.00 72.32 H new ATOM 0 HA ASN A 79 -11.673 -1.785 0.734 1.00 4.12 H new ATOM 0 HB2 ASN A 79 -12.028 -0.119 2.837 1.00 35.42 H new ATOM 0 HB3 ASN A 79 -11.152 0.959 1.768 1.00 35.42 H new ATOM 0 HD21 ASN A 79 -13.751 0.682 -0.884 1.00 21.50 H new ATOM 0 HD22 ASN A 79 -11.995 0.759 -0.708 1.00 21.50 H new ATOM 560 N LEU A 80 -8.788 -1.429 0.130 1.00 63.44 N ATOM 561 CA LEU A 80 -7.710 -1.192 -0.831 1.00 22.33 C ATOM 562 C LEU A 80 -7.411 -2.473 -1.609 1.00 4.15 C ATOM 563 O LEU A 80 -7.627 -3.570 -1.103 1.00 65.43 O ATOM 564 CB LEU A 80 -6.438 -0.757 -0.088 1.00 72.42 C ATOM 565 CG LEU A 80 -6.451 0.678 0.469 1.00 73.14 C ATOM 566 CD1 LEU A 80 -5.061 0.996 1.017 1.00 63.34 C ATOM 567 CD2 LEU A 80 -6.813 1.744 -0.577 1.00 53.12 C ATOM 0 H LEU A 80 -8.582 -2.191 0.776 1.00 63.44 H new ATOM 0 HA LEU A 80 -8.024 -0.409 -1.521 1.00 22.33 H new ATOM 0 HB2 LEU A 80 -6.268 -1.447 0.739 1.00 72.42 H new ATOM 0 HB3 LEU A 80 -5.591 -0.857 -0.766 1.00 72.42 H new ATOM 0 HG LEU A 80 -7.221 0.712 1.240 1.00 73.14 H new ATOM 0 HD11 LEU A 80 -5.051 2.010 1.417 1.00 63.34 H new ATOM 0 HD12 LEU A 80 -4.813 0.291 1.810 1.00 63.34 H new ATOM 0 HD13 LEU A 80 -4.327 0.914 0.216 1.00 63.34 H new ATOM 0 HD21 LEU A 80 -6.802 2.729 -0.111 1.00 53.12 H new ATOM 0 HD22 LEU A 80 -6.086 1.718 -1.389 1.00 53.12 H new ATOM 0 HD23 LEU A 80 -7.808 1.541 -0.974 1.00 53.12 H new ATOM 579 N HIS A 81 -6.873 -2.337 -2.821 1.00 71.54 N ATOM 580 CA HIS A 81 -6.516 -3.469 -3.673 1.00 64.32 C ATOM 581 C HIS A 81 -5.102 -3.940 -3.315 1.00 71.12 C ATOM 582 O HIS A 81 -4.267 -3.094 -2.974 1.00 61.50 O ATOM 583 CB HIS A 81 -6.556 -2.998 -5.123 1.00 43.22 C ATOM 584 CG HIS A 81 -6.498 -4.070 -6.162 1.00 23.21 C ATOM 585 ND1 HIS A 81 -5.325 -4.514 -6.751 1.00 3.45 N ATOM 586 CD2 HIS A 81 -7.562 -4.684 -6.749 1.00 54.12 C ATOM 587 CE1 HIS A 81 -5.702 -5.351 -7.730 1.00 44.15 C ATOM 588 NE2 HIS A 81 -7.040 -5.478 -7.747 1.00 33.40 N ATOM 0 H HIS A 81 -6.671 -1.430 -3.242 1.00 71.54 H new ATOM 0 HA HIS A 81 -7.211 -4.296 -3.530 1.00 64.32 H new ATOM 0 HB2 HIS A 81 -7.470 -2.424 -5.273 1.00 43.22 H new ATOM 0 HB3 HIS A 81 -5.721 -2.316 -5.286 1.00 43.22 H new ATOM 0 HD2 HIS A 81 -8.603 -4.572 -6.486 1.00 54.12 H new ATOM 0 HE1 HIS A 81 -5.026 -5.851 -8.408 1.00 44.15 H new ATOM 0 HE2 HIS A 81 -7.577 -6.062 -8.388 1.00 33.40 H new ATOM 596 N PRO A 82 -4.778 -5.241 -3.424 1.00 53.21 N ATOM 597 CA PRO A 82 -3.455 -5.771 -3.089 1.00 0.42 C ATOM 598 C PRO A 82 -2.354 -5.216 -3.984 1.00 1.01 C ATOM 599 O PRO A 82 -1.220 -5.025 -3.539 1.00 23.51 O ATOM 600 CB PRO A 82 -3.566 -7.291 -3.220 1.00 41.34 C ATOM 601 CG PRO A 82 -4.733 -7.477 -4.181 1.00 45.21 C ATOM 602 CD PRO A 82 -5.662 -6.318 -3.840 1.00 4.21 C ATOM 0 HA PRO A 82 -3.171 -5.472 -2.080 1.00 0.42 H new ATOM 0 HB2 PRO A 82 -2.648 -7.729 -3.613 1.00 41.34 H new ATOM 0 HB3 PRO A 82 -3.759 -7.764 -2.257 1.00 41.34 H new ATOM 0 HG2 PRO A 82 -4.407 -7.438 -5.220 1.00 45.21 H new ATOM 0 HG3 PRO A 82 -5.223 -8.440 -4.036 1.00 45.21 H new ATOM 0 HD2 PRO A 82 -6.262 -6.026 -4.702 1.00 4.21 H new ATOM 0 HD3 PRO A 82 -6.356 -6.589 -3.045 1.00 4.21 H new ATOM 610 N GLU A 83 -2.687 -4.924 -5.240 1.00 20.53 N ATOM 611 CA GLU A 83 -1.703 -4.425 -6.179 1.00 72.12 C ATOM 612 C GLU A 83 -1.382 -2.965 -5.868 1.00 30.05 C ATOM 613 O GLU A 83 -0.207 -2.579 -5.848 1.00 75.35 O ATOM 614 CB GLU A 83 -2.220 -4.633 -7.619 1.00 3.41 C ATOM 615 CG GLU A 83 -1.383 -5.480 -8.581 1.00 20.12 C ATOM 616 CD GLU A 83 -1.864 -6.930 -8.719 1.00 40.41 C ATOM 617 OE1 GLU A 83 -2.127 -7.586 -7.688 1.00 42.43 O ATOM 618 OE2 GLU A 83 -1.979 -7.423 -9.870 1.00 44.53 O ATOM 0 H GLU A 83 -3.627 -5.026 -5.623 1.00 20.53 H new ATOM 0 HA GLU A 83 -0.769 -4.979 -6.085 1.00 72.12 H new ATOM 0 HB2 GLU A 83 -3.209 -5.086 -7.554 1.00 3.41 H new ATOM 0 HB3 GLU A 83 -2.349 -3.649 -8.070 1.00 3.41 H new ATOM 0 HG2 GLU A 83 -1.393 -5.010 -9.564 1.00 20.12 H new ATOM 0 HG3 GLU A 83 -0.348 -5.483 -8.239 1.00 20.12 H new ATOM 625 N GLN A 84 -2.418 -2.147 -5.609 1.00 64.44 N ATOM 626 CA GLN A 84 -2.222 -0.737 -5.279 1.00 54.12 C ATOM 627 C GLN A 84 -1.355 -0.640 -4.027 1.00 5.45 C ATOM 628 O GLN A 84 -0.468 0.214 -3.952 1.00 0.35 O ATOM 629 CB GLN A 84 -3.545 -0.040 -4.961 1.00 71.24 C ATOM 630 CG GLN A 84 -4.552 0.142 -6.090 1.00 43.32 C ATOM 631 CD GLN A 84 -5.841 0.746 -5.527 1.00 35.32 C ATOM 632 OE1 GLN A 84 -6.777 0.040 -5.153 1.00 41.03 O ATOM 633 NE2 GLN A 84 -5.882 2.051 -5.354 1.00 4.44 N ATOM 0 H GLN A 84 -3.394 -2.444 -5.623 1.00 64.44 H new ATOM 0 HA GLN A 84 -1.758 -0.258 -6.142 1.00 54.12 H new ATOM 0 HB2 GLN A 84 -4.035 -0.602 -4.165 1.00 71.24 H new ATOM 0 HB3 GLN A 84 -3.314 0.946 -4.559 1.00 71.24 H new ATOM 0 HG2 GLN A 84 -4.138 0.793 -6.860 1.00 43.32 H new ATOM 0 HG3 GLN A 84 -4.763 -0.817 -6.563 1.00 43.32 H new ATOM 0 HE21 GLN A 84 -5.103 2.632 -5.666 1.00 4.44 H new ATOM 0 HE22 GLN A 84 -6.692 2.481 -4.908 1.00 4.44 H new ATOM 642 N ILE A 85 -1.587 -1.530 -3.052 1.00 4.41 N ATOM 643 CA ILE A 85 -0.839 -1.560 -1.807 1.00 75.50 C ATOM 644 C ILE A 85 0.630 -1.726 -2.151 1.00 3.24 C ATOM 645 O ILE A 85 1.409 -0.854 -1.797 1.00 35.02 O ATOM 646 CB ILE A 85 -1.346 -2.673 -0.877 1.00 34.13 C ATOM 647 CG1 ILE A 85 -2.730 -2.326 -0.303 1.00 23.23 C ATOM 648 CG2 ILE A 85 -0.361 -2.906 0.275 1.00 5.20 C ATOM 649 CD1 ILE A 85 -3.453 -3.580 0.169 1.00 34.41 C ATOM 0 H ILE A 85 -2.306 -2.251 -3.115 1.00 4.41 H new ATOM 0 HA ILE A 85 -0.980 -0.628 -1.259 1.00 75.50 H new ATOM 0 HB ILE A 85 -1.429 -3.584 -1.470 1.00 34.13 H new ATOM 0 HG12 ILE A 85 -2.619 -1.631 0.529 1.00 23.23 H new ATOM 0 HG13 ILE A 85 -3.327 -1.821 -1.063 1.00 23.23 H new ATOM 0 HG21 ILE A 85 -0.739 -3.698 0.922 1.00 5.20 H new ATOM 0 HG22 ILE A 85 0.608 -3.198 -0.129 1.00 5.20 H new ATOM 0 HG23 ILE A 85 -0.252 -1.988 0.852 1.00 5.20 H new ATOM 0 HD11 ILE A 85 -4.429 -3.308 0.571 1.00 34.41 H new ATOM 0 HD12 ILE A 85 -3.584 -4.263 -0.671 1.00 34.41 H new ATOM 0 HD13 ILE A 85 -2.865 -4.069 0.946 1.00 34.41 H new ATOM 661 N ARG A 86 1.027 -2.807 -2.837 1.00 22.03 N ATOM 662 CA ARG A 86 2.423 -3.033 -3.207 1.00 21.51 C ATOM 663 C ARG A 86 3.050 -1.782 -3.837 1.00 2.21 C ATOM 664 O ARG A 86 4.139 -1.383 -3.426 1.00 44.10 O ATOM 665 CB ARG A 86 2.520 -4.327 -4.042 1.00 42.41 C ATOM 666 CG ARG A 86 3.802 -4.421 -4.881 1.00 64.14 C ATOM 667 CD ARG A 86 3.518 -3.871 -6.285 1.00 44.14 C ATOM 668 NE ARG A 86 4.715 -3.259 -6.863 1.00 5.41 N ATOM 669 CZ ARG A 86 5.519 -3.840 -7.765 1.00 42.15 C ATOM 670 NH1 ARG A 86 5.263 -5.049 -8.257 1.00 70.12 N ATOM 671 NH2 ARG A 86 6.587 -3.193 -8.188 1.00 12.34 N ATOM 0 H ARG A 86 0.391 -3.542 -3.147 1.00 22.03 H new ATOM 0 HA ARG A 86 3.036 -3.199 -2.321 1.00 21.51 H new ATOM 0 HB2 ARG A 86 2.470 -5.186 -3.373 1.00 42.41 H new ATOM 0 HB3 ARG A 86 1.657 -4.388 -4.705 1.00 42.41 H new ATOM 0 HG2 ARG A 86 4.604 -3.854 -4.409 1.00 64.14 H new ATOM 0 HG3 ARG A 86 4.137 -5.456 -4.942 1.00 64.14 H new ATOM 0 HD2 ARG A 86 3.170 -4.677 -6.931 1.00 44.14 H new ATOM 0 HD3 ARG A 86 2.717 -3.134 -6.235 1.00 44.14 H new ATOM 0 HE ARG A 86 4.957 -2.317 -6.556 1.00 5.41 H new ATOM 0 HH11 ARG A 86 4.436 -5.560 -7.949 1.00 70.12 H new ATOM 0 HH12 ARG A 86 5.894 -5.465 -8.942 1.00 70.12 H new ATOM 0 HH21 ARG A 86 6.794 -2.261 -7.829 1.00 12.34 H new ATOM 0 HH22 ARG A 86 7.206 -3.625 -8.874 1.00 12.34 H new ATOM 685 N TYR A 87 2.382 -1.128 -4.789 1.00 14.12 N ATOM 686 CA TYR A 87 2.932 0.073 -5.411 1.00 0.43 C ATOM 687 C TYR A 87 3.131 1.192 -4.389 1.00 5.23 C ATOM 688 O TYR A 87 4.158 1.876 -4.365 1.00 3.04 O ATOM 689 CB TYR A 87 1.994 0.535 -6.534 1.00 64.44 C ATOM 690 CG TYR A 87 2.532 1.668 -7.392 1.00 2.22 C ATOM 691 CD1 TYR A 87 3.848 1.643 -7.899 1.00 22.21 C ATOM 692 CD2 TYR A 87 1.693 2.755 -7.695 1.00 71.43 C ATOM 693 CE1 TYR A 87 4.327 2.706 -8.687 1.00 33.33 C ATOM 694 CE2 TYR A 87 2.165 3.819 -8.483 1.00 32.14 C ATOM 695 CZ TYR A 87 3.486 3.803 -8.975 1.00 13.25 C ATOM 696 OH TYR A 87 3.938 4.833 -9.738 1.00 5.22 O ATOM 0 H TYR A 87 1.467 -1.408 -5.142 1.00 14.12 H new ATOM 0 HA TYR A 87 3.911 -0.167 -5.825 1.00 0.43 H new ATOM 0 HB2 TYR A 87 1.775 -0.317 -7.178 1.00 64.44 H new ATOM 0 HB3 TYR A 87 1.049 0.851 -6.091 1.00 64.44 H new ATOM 0 HD1 TYR A 87 4.492 0.803 -7.681 1.00 22.21 H new ATOM 0 HD2 TYR A 87 0.680 2.772 -7.320 1.00 71.43 H new ATOM 0 HE1 TYR A 87 5.336 2.683 -9.071 1.00 33.33 H new ATOM 0 HE2 TYR A 87 1.515 4.650 -8.712 1.00 32.14 H new ATOM 0 HH TYR A 87 3.229 5.502 -9.837 1.00 5.22 H new ATOM 706 N SER A 88 2.133 1.383 -3.535 1.00 51.45 N ATOM 707 CA SER A 88 2.156 2.415 -2.510 1.00 61.25 C ATOM 708 C SER A 88 3.286 2.128 -1.527 1.00 65.55 C ATOM 709 O SER A 88 4.033 3.028 -1.169 1.00 63.33 O ATOM 710 CB SER A 88 0.787 2.521 -1.842 1.00 1.32 C ATOM 711 OG SER A 88 -0.218 2.645 -2.836 1.00 75.34 O ATOM 0 H SER A 88 1.281 0.822 -3.535 1.00 51.45 H new ATOM 0 HA SER A 88 2.358 3.390 -2.954 1.00 61.25 H new ATOM 0 HB2 SER A 88 0.600 1.639 -1.230 1.00 1.32 H new ATOM 0 HB3 SER A 88 0.762 3.383 -1.175 1.00 1.32 H new ATOM 0 HG SER A 88 -0.530 1.754 -3.098 1.00 75.34 H new ATOM 717 N LEU A 89 3.488 0.868 -1.142 1.00 3.31 N ATOM 718 CA LEU A 89 4.544 0.464 -0.226 1.00 62.55 C ATOM 719 C LEU A 89 5.908 0.789 -0.814 1.00 60.43 C ATOM 720 O LEU A 89 6.802 1.189 -0.079 1.00 32.13 O ATOM 721 CB LEU A 89 4.482 -1.037 0.039 1.00 24.25 C ATOM 722 CG LEU A 89 3.273 -1.493 0.847 1.00 55.43 C ATOM 723 CD1 LEU A 89 3.215 -3.011 0.814 1.00 72.34 C ATOM 724 CD2 LEU A 89 3.368 -1.000 2.279 1.00 61.22 C ATOM 0 H LEU A 89 2.912 0.091 -1.465 1.00 3.31 H new ATOM 0 HA LEU A 89 4.399 1.009 0.707 1.00 62.55 H new ATOM 0 HB2 LEU A 89 4.481 -1.561 -0.917 1.00 24.25 H new ATOM 0 HB3 LEU A 89 5.388 -1.337 0.566 1.00 24.25 H new ATOM 0 HG LEU A 89 2.365 -1.076 0.412 1.00 55.43 H new ATOM 0 HD11 LEU A 89 2.355 -3.355 1.388 1.00 72.34 H new ATOM 0 HD12 LEU A 89 3.121 -3.349 -0.218 1.00 72.34 H new ATOM 0 HD13 LEU A 89 4.128 -3.419 1.248 1.00 72.34 H new ATOM 0 HD21 LEU A 89 2.495 -1.337 2.838 1.00 61.22 H new ATOM 0 HD22 LEU A 89 4.271 -1.398 2.742 1.00 61.22 H new ATOM 0 HD23 LEU A 89 3.406 0.089 2.287 1.00 61.22 H new ATOM 736 N GLU A 90 6.080 0.622 -2.126 1.00 30.23 N ATOM 737 CA GLU A 90 7.354 0.921 -2.770 1.00 31.02 C ATOM 738 C GLU A 90 7.618 2.424 -2.793 1.00 35.43 C ATOM 739 O GLU A 90 8.761 2.863 -2.663 1.00 62.02 O ATOM 740 CB GLU A 90 7.360 0.422 -4.213 1.00 61.25 C ATOM 741 CG GLU A 90 7.516 -1.094 -4.323 1.00 1.00 C ATOM 742 CD GLU A 90 7.790 -1.529 -5.758 1.00 23.23 C ATOM 743 OE1 GLU A 90 7.278 -0.903 -6.722 1.00 33.44 O ATOM 744 OE2 GLU A 90 8.470 -2.562 -5.935 1.00 3.15 O ATOM 0 H GLU A 90 5.355 0.283 -2.759 1.00 30.23 H new ATOM 0 HA GLU A 90 8.129 0.417 -2.193 1.00 31.02 H new ATOM 0 HB2 GLU A 90 6.431 0.722 -4.699 1.00 61.25 H new ATOM 0 HB3 GLU A 90 8.173 0.905 -4.755 1.00 61.25 H new ATOM 0 HG2 GLU A 90 8.332 -1.424 -3.680 1.00 1.00 H new ATOM 0 HG3 GLU A 90 6.610 -1.580 -3.962 1.00 1.00 H new ATOM 751 N ASN A 91 6.569 3.223 -2.997 1.00 43.32 N ATOM 752 CA ASN A 91 6.711 4.674 -3.051 1.00 51.12 C ATOM 753 C ASN A 91 6.923 5.259 -1.656 1.00 12.41 C ATOM 754 O ASN A 91 7.898 5.977 -1.430 1.00 63.50 O ATOM 755 CB ASN A 91 5.516 5.310 -3.776 1.00 31.24 C ATOM 756 CG ASN A 91 5.654 5.116 -5.280 1.00 73.43 C ATOM 757 OD1 ASN A 91 6.259 5.928 -5.970 1.00 54.04 O ATOM 758 ND2 ASN A 91 5.196 4.001 -5.823 1.00 23.14 N ATOM 0 H ASN A 91 5.614 2.888 -3.127 1.00 43.32 H new ATOM 0 HA ASN A 91 7.603 4.913 -3.630 1.00 51.12 H new ATOM 0 HB2 ASN A 91 4.587 4.859 -3.427 1.00 31.24 H new ATOM 0 HB3 ASN A 91 5.462 6.373 -3.542 1.00 31.24 H new ATOM 0 HD21 ASN A 91 5.346 3.818 -6.815 1.00 23.14 H new ATOM 0 HD22 ASN A 91 4.692 3.324 -5.250 1.00 23.14 H new ATOM 765 N THR A 92 6.036 4.936 -0.714 1.00 24.04 N ATOM 766 CA THR A 92 6.087 5.425 0.656 1.00 55.41 C ATOM 767 C THR A 92 7.305 4.868 1.407 1.00 61.54 C ATOM 768 O THR A 92 8.041 5.607 2.065 1.00 1.31 O ATOM 769 CB THR A 92 4.796 5.004 1.375 1.00 43.02 C ATOM 770 OG1 THR A 92 4.698 3.599 1.404 1.00 44.44 O ATOM 771 CG2 THR A 92 3.530 5.543 0.711 1.00 73.42 C ATOM 0 H THR A 92 5.247 4.314 -0.890 1.00 24.04 H new ATOM 0 HA THR A 92 6.179 6.511 0.638 1.00 55.41 H new ATOM 0 HB THR A 92 4.862 5.425 2.378 1.00 43.02 H new ATOM 0 HG1 THR A 92 3.777 3.340 1.618 1.00 44.44 H new ATOM 0 HG21 THR A 92 2.656 5.208 1.269 1.00 73.42 H new ATOM 0 HG22 THR A 92 3.560 6.633 0.702 1.00 73.42 H new ATOM 0 HG23 THR A 92 3.470 5.173 -0.313 1.00 73.42 H new ATOM 779 N GLY A 93 7.578 3.581 1.202 1.00 2.01 N ATOM 780 CA GLY A 93 8.649 2.785 1.775 1.00 62.33 C ATOM 781 C GLY A 93 8.243 2.019 3.031 1.00 73.24 C ATOM 782 O GLY A 93 8.942 1.067 3.384 1.00 12.53 O ATOM 0 H GLY A 93 7.000 3.023 0.573 1.00 2.01 H new ATOM 0 HA2 GLY A 93 9.002 2.076 1.027 1.00 62.33 H new ATOM 0 HA3 GLY A 93 9.487 3.439 2.015 1.00 62.33 H new ATOM 786 N SER A 94 7.114 2.345 3.668 1.00 40.20 N ATOM 787 CA SER A 94 6.668 1.708 4.891 1.00 3.02 C ATOM 788 C SER A 94 5.161 1.466 4.886 1.00 42.41 C ATOM 789 O SER A 94 4.373 2.200 4.281 1.00 53.44 O ATOM 790 CB SER A 94 7.090 2.607 6.062 1.00 13.23 C ATOM 791 OG SER A 94 8.472 2.921 6.018 1.00 71.23 O ATOM 0 H SER A 94 6.481 3.072 3.335 1.00 40.20 H new ATOM 0 HA SER A 94 7.128 0.724 4.987 1.00 3.02 H new ATOM 0 HB2 SER A 94 6.508 3.528 6.040 1.00 13.23 H new ATOM 0 HB3 SER A 94 6.861 2.108 7.003 1.00 13.23 H new ATOM 0 HG SER A 94 8.701 3.495 6.778 1.00 71.23 H new ATOM 797 N VAL A 95 4.784 0.386 5.563 1.00 51.44 N ATOM 798 CA VAL A 95 3.411 -0.067 5.746 1.00 53.32 C ATOM 799 C VAL A 95 2.691 1.042 6.501 1.00 65.03 C ATOM 800 O VAL A 95 1.646 1.504 6.059 1.00 1.23 O ATOM 801 CB VAL A 95 3.399 -1.389 6.545 1.00 61.23 C ATOM 802 CG1 VAL A 95 2.016 -1.832 7.039 1.00 40.33 C ATOM 803 CG2 VAL A 95 4.043 -2.526 5.746 1.00 22.23 C ATOM 0 H VAL A 95 5.460 -0.226 6.020 1.00 51.44 H new ATOM 0 HA VAL A 95 2.916 -0.264 4.795 1.00 53.32 H new ATOM 0 HB VAL A 95 3.987 -1.171 7.436 1.00 61.23 H new ATOM 0 HG11 VAL A 95 2.109 -2.769 7.589 1.00 40.33 H new ATOM 0 HG12 VAL A 95 1.601 -1.066 7.695 1.00 40.33 H new ATOM 0 HG13 VAL A 95 1.354 -1.976 6.185 1.00 40.33 H new ATOM 0 HG21 VAL A 95 4.020 -3.443 6.335 1.00 22.23 H new ATOM 0 HG22 VAL A 95 3.491 -2.676 4.818 1.00 22.23 H new ATOM 0 HG23 VAL A 95 5.077 -2.269 5.516 1.00 22.23 H new ATOM 813 N GLU A 96 3.281 1.482 7.609 1.00 24.35 N ATOM 814 CA GLU A 96 2.774 2.526 8.484 1.00 51.15 C ATOM 815 C GLU A 96 2.407 3.783 7.688 1.00 2.52 C ATOM 816 O GLU A 96 1.293 4.279 7.801 1.00 33.41 O ATOM 817 CB GLU A 96 3.837 2.765 9.568 1.00 32.53 C ATOM 818 CG GLU A 96 5.084 3.497 9.059 1.00 71.22 C ATOM 819 CD GLU A 96 6.309 3.230 9.918 1.00 23.03 C ATOM 820 OE1 GLU A 96 6.993 2.223 9.627 1.00 44.33 O ATOM 821 OE2 GLU A 96 6.589 4.029 10.837 1.00 62.31 O ATOM 0 H GLU A 96 4.169 1.099 7.934 1.00 24.35 H new ATOM 0 HA GLU A 96 1.844 2.227 8.967 1.00 51.15 H new ATOM 0 HB2 GLU A 96 3.393 3.343 10.378 1.00 32.53 H new ATOM 0 HB3 GLU A 96 4.137 1.805 9.988 1.00 32.53 H new ATOM 0 HG2 GLU A 96 5.289 3.188 8.034 1.00 71.22 H new ATOM 0 HG3 GLU A 96 4.888 4.569 9.036 1.00 71.22 H new ATOM 828 N GLU A 97 3.303 4.240 6.811 1.00 3.42 N ATOM 829 CA GLU A 97 3.124 5.419 5.985 1.00 32.14 C ATOM 830 C GLU A 97 1.936 5.201 5.050 1.00 42.34 C ATOM 831 O GLU A 97 1.114 6.102 4.889 1.00 20.21 O ATOM 832 CB GLU A 97 4.451 5.708 5.257 1.00 22.33 C ATOM 833 CG GLU A 97 4.431 7.041 4.497 1.00 73.42 C ATOM 834 CD GLU A 97 5.812 7.479 4.001 1.00 32.24 C ATOM 835 OE1 GLU A 97 6.829 7.374 4.732 1.00 70.31 O ATOM 836 OE2 GLU A 97 5.913 7.997 2.869 1.00 52.41 O ATOM 0 H GLU A 97 4.200 3.779 6.657 1.00 3.42 H new ATOM 0 HA GLU A 97 2.886 6.302 6.578 1.00 32.14 H new ATOM 0 HB2 GLU A 97 5.264 5.721 5.983 1.00 22.33 H new ATOM 0 HB3 GLU A 97 4.661 4.899 4.558 1.00 22.33 H new ATOM 0 HG2 GLU A 97 3.757 6.955 3.644 1.00 73.42 H new ATOM 0 HG3 GLU A 97 4.024 7.815 5.147 1.00 73.42 H new ATOM 843 N THR A 98 1.824 4.008 4.461 1.00 52.42 N ATOM 844 CA THR A 98 0.747 3.623 3.556 1.00 2.44 C ATOM 845 C THR A 98 -0.603 3.594 4.294 1.00 43.14 C ATOM 846 O THR A 98 -1.632 3.993 3.748 1.00 24.40 O ATOM 847 CB THR A 98 1.096 2.271 2.918 1.00 14.14 C ATOM 848 OG1 THR A 98 2.333 2.359 2.254 1.00 41.41 O ATOM 849 CG2 THR A 98 0.116 1.848 1.829 1.00 34.43 C ATOM 0 H THR A 98 2.504 3.262 4.608 1.00 52.42 H new ATOM 0 HA THR A 98 0.644 4.361 2.761 1.00 2.44 H new ATOM 0 HB THR A 98 1.086 1.558 3.743 1.00 14.14 H new ATOM 0 HG1 THR A 98 3.059 2.199 2.892 1.00 41.41 H new ATOM 0 HG21 THR A 98 0.420 0.885 1.420 1.00 34.43 H new ATOM 0 HG22 THR A 98 -0.884 1.762 2.253 1.00 34.43 H new ATOM 0 HG23 THR A 98 0.111 2.594 1.035 1.00 34.43 H new ATOM 857 N VAL A 99 -0.616 3.134 5.537 1.00 53.11 N ATOM 858 CA VAL A 99 -1.825 3.051 6.349 1.00 31.34 C ATOM 859 C VAL A 99 -2.242 4.457 6.799 1.00 24.41 C ATOM 860 O VAL A 99 -3.428 4.781 6.763 1.00 51.42 O ATOM 861 CB VAL A 99 -1.582 2.082 7.528 1.00 62.11 C ATOM 862 CG1 VAL A 99 -2.707 2.097 8.573 1.00 20.21 C ATOM 863 CG2 VAL A 99 -1.456 0.637 7.014 1.00 2.44 C ATOM 0 H VAL A 99 0.221 2.804 6.017 1.00 53.11 H new ATOM 0 HA VAL A 99 -2.655 2.648 5.768 1.00 31.34 H new ATOM 0 HB VAL A 99 -0.663 2.426 8.002 1.00 62.11 H new ATOM 0 HG11 VAL A 99 -2.471 1.394 9.372 1.00 20.21 H new ATOM 0 HG12 VAL A 99 -2.804 3.100 8.989 1.00 20.21 H new ATOM 0 HG13 VAL A 99 -3.646 1.808 8.101 1.00 20.21 H new ATOM 0 HG21 VAL A 99 -1.285 -0.035 7.855 1.00 2.44 H new ATOM 0 HG22 VAL A 99 -2.375 0.351 6.502 1.00 2.44 H new ATOM 0 HG23 VAL A 99 -0.618 0.570 6.320 1.00 2.44 H new ATOM 873 N GLU A 100 -1.277 5.303 7.162 1.00 2.13 N ATOM 874 CA GLU A 100 -1.482 6.667 7.642 1.00 52.42 C ATOM 875 C GLU A 100 -2.078 7.550 6.546 1.00 21.25 C ATOM 876 O GLU A 100 -2.977 8.344 6.807 1.00 1.43 O ATOM 877 CB GLU A 100 -0.180 7.168 8.298 1.00 60.20 C ATOM 878 CG GLU A 100 -0.126 6.530 9.709 1.00 41.34 C ATOM 879 CD GLU A 100 1.201 6.606 10.471 1.00 2.44 C ATOM 880 OE1 GLU A 100 2.209 7.170 9.994 1.00 44.53 O ATOM 881 OE2 GLU A 100 1.241 6.077 11.611 1.00 11.13 O ATOM 0 H GLU A 100 -0.291 5.044 7.128 1.00 2.13 H new ATOM 0 HA GLU A 100 -2.236 6.707 8.428 1.00 52.42 H new ATOM 0 HB2 GLU A 100 0.689 6.878 7.707 1.00 60.20 H new ATOM 0 HB3 GLU A 100 -0.172 8.256 8.363 1.00 60.20 H new ATOM 0 HG2 GLU A 100 -0.893 7.004 10.322 1.00 41.34 H new ATOM 0 HG3 GLU A 100 -0.399 5.479 9.613 1.00 41.34 H new ATOM 888 N ARG A 101 -1.642 7.383 5.298 1.00 24.12 N ATOM 889 CA ARG A 101 -2.188 8.153 4.181 1.00 25.03 C ATOM 890 C ARG A 101 -3.545 7.558 3.795 1.00 0.33 C ATOM 891 O ARG A 101 -4.470 8.282 3.439 1.00 1.32 O ATOM 892 CB ARG A 101 -1.193 8.182 3.019 1.00 24.32 C ATOM 893 CG ARG A 101 -0.900 6.773 2.502 1.00 33.11 C ATOM 894 CD ARG A 101 0.299 6.663 1.581 1.00 52.12 C ATOM 895 NE ARG A 101 0.210 7.693 0.555 1.00 14.24 N ATOM 896 CZ ARG A 101 -0.466 7.628 -0.596 1.00 61.53 C ATOM 897 NH1 ARG A 101 -0.985 6.486 -1.031 1.00 41.30 N ATOM 898 NH2 ARG A 101 -0.677 8.720 -1.307 1.00 51.22 N ATOM 0 H ARG A 101 -0.912 6.721 5.035 1.00 24.12 H new ATOM 0 HA ARG A 101 -2.347 9.192 4.468 1.00 25.03 H new ATOM 0 HB2 ARG A 101 -1.594 8.792 2.210 1.00 24.32 H new ATOM 0 HB3 ARG A 101 -0.265 8.653 3.344 1.00 24.32 H new ATOM 0 HG2 ARG A 101 -0.744 6.114 3.356 1.00 33.11 H new ATOM 0 HG3 ARG A 101 -1.780 6.406 1.973 1.00 33.11 H new ATOM 0 HD2 ARG A 101 1.222 6.778 2.150 1.00 52.12 H new ATOM 0 HD3 ARG A 101 0.330 5.676 1.120 1.00 52.12 H new ATOM 0 HE ARG A 101 0.719 8.558 0.735 1.00 14.24 H new ATOM 0 HH11 ARG A 101 -0.872 5.633 -0.483 1.00 41.30 H new ATOM 0 HH12 ARG A 101 -1.497 6.462 -1.913 1.00 41.30 H new ATOM 0 HH21 ARG A 101 -0.323 9.619 -0.979 1.00 51.22 H new ATOM 0 HH22 ARG A 101 -1.194 8.665 -2.185 1.00 51.22 H new ATOM 912 N TYR A 102 -3.697 6.234 3.887 1.00 11.40 N ATOM 913 CA TYR A 102 -4.950 5.551 3.578 1.00 23.13 C ATOM 914 C TYR A 102 -6.082 6.099 4.435 1.00 34.32 C ATOM 915 O TYR A 102 -7.077 6.570 3.879 1.00 54.14 O ATOM 916 CB TYR A 102 -4.806 4.044 3.741 1.00 1.12 C ATOM 917 CG TYR A 102 -6.095 3.325 4.060 1.00 63.11 C ATOM 918 CD1 TYR A 102 -7.108 3.230 3.090 1.00 22.03 C ATOM 919 CD2 TYR A 102 -6.301 2.827 5.357 1.00 74.31 C ATOM 920 CE1 TYR A 102 -8.309 2.567 3.402 1.00 52.50 C ATOM 921 CE2 TYR A 102 -7.511 2.196 5.684 1.00 42.32 C ATOM 922 CZ TYR A 102 -8.519 2.050 4.703 1.00 41.50 C ATOM 923 OH TYR A 102 -9.716 1.488 5.023 1.00 31.04 O ATOM 0 H TYR A 102 -2.949 5.605 4.180 1.00 11.40 H new ATOM 0 HA TYR A 102 -5.197 5.743 2.534 1.00 23.13 H new ATOM 0 HB2 TYR A 102 -4.391 3.630 2.822 1.00 1.12 H new ATOM 0 HB3 TYR A 102 -4.086 3.844 4.535 1.00 1.12 H new ATOM 0 HD1 TYR A 102 -6.965 3.663 2.111 1.00 22.03 H new ATOM 0 HD2 TYR A 102 -5.527 2.930 6.103 1.00 74.31 H new ATOM 0 HE1 TYR A 102 -9.073 2.452 2.647 1.00 52.50 H new ATOM 0 HE2 TYR A 102 -7.672 1.822 6.684 1.00 42.32 H new ATOM 0 HH TYR A 102 -9.695 1.182 5.954 1.00 31.04 H new ATOM 933 N LEU A 103 -5.945 6.044 5.762 1.00 4.21 N ATOM 934 CA LEU A 103 -6.949 6.552 6.698 1.00 53.12 C ATOM 935 C LEU A 103 -7.217 8.042 6.467 1.00 61.04 C ATOM 936 O LEU A 103 -8.305 8.518 6.783 1.00 44.40 O ATOM 937 CB LEU A 103 -6.566 6.232 8.155 1.00 0.20 C ATOM 938 CG LEU A 103 -5.232 6.827 8.653 1.00 74.54 C ATOM 939 CD1 LEU A 103 -5.354 8.268 9.162 1.00 53.22 C ATOM 940 CD2 LEU A 103 -4.639 5.955 9.768 1.00 63.21 C ATOM 0 H LEU A 103 -5.127 5.642 6.220 1.00 4.21 H new ATOM 0 HA LEU A 103 -7.889 6.035 6.505 1.00 53.12 H new ATOM 0 HB2 LEU A 103 -7.365 6.588 8.806 1.00 0.20 H new ATOM 0 HB3 LEU A 103 -6.522 5.149 8.268 1.00 0.20 H new ATOM 0 HG LEU A 103 -4.574 6.843 7.784 1.00 74.54 H new ATOM 0 HD11 LEU A 103 -4.378 8.620 9.496 1.00 53.22 H new ATOM 0 HD12 LEU A 103 -5.715 8.909 8.358 1.00 53.22 H new ATOM 0 HD13 LEU A 103 -6.056 8.301 9.995 1.00 53.22 H new ATOM 0 HD21 LEU A 103 -3.699 6.389 10.108 1.00 63.21 H new ATOM 0 HD22 LEU A 103 -5.339 5.906 10.602 1.00 63.21 H new ATOM 0 HD23 LEU A 103 -4.458 4.950 9.387 1.00 63.21 H new ATOM 952 N ARG A 104 -6.264 8.777 5.881 1.00 45.44 N ATOM 953 CA ARG A 104 -6.412 10.200 5.590 1.00 10.54 C ATOM 954 C ARG A 104 -7.202 10.428 4.303 1.00 42.33 C ATOM 955 O ARG A 104 -7.600 11.569 4.067 1.00 32.45 O ATOM 956 CB ARG A 104 -5.038 10.897 5.625 1.00 23.20 C ATOM 957 CG ARG A 104 -4.379 11.329 4.306 1.00 50.51 C ATOM 958 CD ARG A 104 -4.731 12.760 3.888 1.00 25.33 C ATOM 959 NE ARG A 104 -3.518 13.476 3.474 1.00 43.33 N ATOM 960 CZ ARG A 104 -3.015 13.642 2.249 1.00 12.42 C ATOM 961 NH1 ARG A 104 -3.728 13.377 1.163 1.00 24.32 N ATOM 962 NH2 ARG A 104 -1.764 14.055 2.117 1.00 14.50 N ATOM 0 H ARG A 104 -5.363 8.394 5.595 1.00 45.44 H new ATOM 0 HA ARG A 104 -7.010 10.669 6.371 1.00 10.54 H new ATOM 0 HB2 ARG A 104 -5.138 11.786 6.248 1.00 23.20 H new ATOM 0 HB3 ARG A 104 -4.344 10.228 6.134 1.00 23.20 H new ATOM 0 HG2 ARG A 104 -3.297 11.243 4.404 1.00 50.51 H new ATOM 0 HG3 ARG A 104 -4.682 10.643 3.515 1.00 50.51 H new ATOM 0 HD2 ARG A 104 -5.450 12.742 3.069 1.00 25.33 H new ATOM 0 HD3 ARG A 104 -5.207 13.283 4.718 1.00 25.33 H new ATOM 0 HE ARG A 104 -2.985 13.907 4.229 1.00 43.33 H new ATOM 0 HH11 ARG A 104 -4.686 13.037 1.252 1.00 24.32 H new ATOM 0 HH12 ARG A 104 -3.319 13.513 0.239 1.00 24.32 H new ATOM 0 HH21 ARG A 104 -1.199 14.242 2.945 1.00 14.50 H new ATOM 0 HH22 ARG A 104 -1.366 14.186 1.187 1.00 14.50 H new ATOM 976 N GLY A 105 -7.435 9.385 3.495 1.00 34.12 N ATOM 977 CA GLY A 105 -8.181 9.490 2.250 1.00 23.21 C ATOM 978 C GLY A 105 -7.299 9.921 1.080 1.00 73.51 C ATOM 979 O GLY A 105 -7.828 10.444 0.101 1.00 41.23 O ATOM 0 H GLY A 105 -7.105 8.441 3.695 1.00 34.12 H new ATOM 0 HA2 GLY A 105 -8.639 8.528 2.021 1.00 23.21 H new ATOM 0 HA3 GLY A 105 -8.992 10.208 2.374 1.00 23.21 H new ATOM 983 N ASP A 106 -5.977 9.708 1.159 1.00 61.44 N ATOM 984 CA ASP A 106 -5.043 10.102 0.091 1.00 32.52 C ATOM 985 C ASP A 106 -5.273 9.264 -1.186 1.00 15.25 C ATOM 986 O ASP A 106 -6.069 8.318 -1.183 1.00 34.55 O ATOM 987 CB ASP A 106 -3.588 9.967 0.571 1.00 0.43 C ATOM 988 CG ASP A 106 -2.584 10.840 -0.197 1.00 34.21 C ATOM 989 OD1 ASP A 106 -2.914 11.501 -1.209 1.00 23.24 O ATOM 990 OD2 ASP A 106 -1.418 10.906 0.245 1.00 21.24 O ATOM 0 H ASP A 106 -5.527 9.261 1.958 1.00 61.44 H new ATOM 0 HA ASP A 106 -5.232 11.147 -0.154 1.00 32.52 H new ATOM 0 HB2 ASP A 106 -3.541 10.226 1.629 1.00 0.43 H new ATOM 0 HB3 ASP A 106 -3.285 8.924 0.484 1.00 0.43 H new ATOM 995 N GLU A 107 -4.603 9.597 -2.286 1.00 20.54 N ATOM 996 CA GLU A 107 -4.676 8.909 -3.573 1.00 41.03 C ATOM 997 C GLU A 107 -3.862 7.625 -3.523 1.00 43.33 C ATOM 998 O GLU A 107 -2.814 7.561 -2.878 1.00 12.04 O ATOM 999 CB GLU A 107 -4.154 9.824 -4.684 1.00 74.02 C ATOM 1000 CG GLU A 107 -5.213 10.860 -5.091 1.00 41.34 C ATOM 1001 CD GLU A 107 -4.787 11.729 -6.270 1.00 42.15 C ATOM 1002 OE1 GLU A 107 -3.856 11.376 -7.030 1.00 53.21 O ATOM 1003 OE2 GLU A 107 -5.388 12.812 -6.452 1.00 72.34 O ATOM 0 H GLU A 107 -3.964 10.392 -2.306 1.00 20.54 H new ATOM 0 HA GLU A 107 -5.715 8.657 -3.784 1.00 41.03 H new ATOM 0 HB2 GLU A 107 -3.253 10.335 -4.345 1.00 74.02 H new ATOM 0 HB3 GLU A 107 -3.874 9.225 -5.551 1.00 74.02 H new ATOM 0 HG2 GLU A 107 -6.138 10.343 -5.346 1.00 41.34 H new ATOM 0 HG3 GLU A 107 -5.431 11.501 -4.237 1.00 41.34 H new ATOM 1010 N PHE A 108 -4.356 6.601 -4.214 1.00 32.30 N ATOM 1011 CA PHE A 108 -3.741 5.295 -4.312 1.00 5.31 C ATOM 1012 C PHE A 108 -3.844 4.842 -5.752 1.00 3.13 C ATOM 1013 O PHE A 108 -4.925 4.528 -6.257 1.00 23.54 O ATOM 1014 CB PHE A 108 -4.412 4.275 -3.391 1.00 44.41 C ATOM 1015 CG PHE A 108 -3.959 4.366 -1.957 1.00 61.33 C ATOM 1016 CD1 PHE A 108 -4.435 5.387 -1.122 1.00 44.21 C ATOM 1017 CD2 PHE A 108 -3.021 3.443 -1.470 1.00 14.40 C ATOM 1018 CE1 PHE A 108 -3.961 5.497 0.191 1.00 33.14 C ATOM 1019 CE2 PHE A 108 -2.601 3.500 -0.138 1.00 42.04 C ATOM 1020 CZ PHE A 108 -3.070 4.529 0.689 1.00 51.50 C ATOM 0 H PHE A 108 -5.229 6.668 -4.738 1.00 32.30 H new ATOM 0 HA PHE A 108 -2.700 5.366 -3.997 1.00 5.31 H new ATOM 0 HB2 PHE A 108 -5.492 4.417 -3.432 1.00 44.41 H new ATOM 0 HB3 PHE A 108 -4.208 3.272 -3.765 1.00 44.41 H new ATOM 0 HD1 PHE A 108 -5.168 6.089 -1.492 1.00 44.21 H new ATOM 0 HD2 PHE A 108 -2.622 2.685 -2.127 1.00 14.40 H new ATOM 0 HE1 PHE A 108 -4.277 6.319 0.817 1.00 33.14 H new ATOM 0 HE2 PHE A 108 -1.920 2.757 0.250 1.00 42.04 H new ATOM 0 HZ PHE A 108 -2.745 4.580 1.718 1.00 51.50 H new ATOM 1030 N SER A 109 -2.699 4.811 -6.397 1.00 50.13 N ATOM 1031 CA SER A 109 -2.551 4.387 -7.772 1.00 45.34 C ATOM 1032 C SER A 109 -2.212 2.891 -7.831 1.00 1.10 C ATOM 1033 O SER A 109 -1.886 2.267 -6.815 1.00 50.41 O ATOM 1034 CB SER A 109 -1.435 5.216 -8.421 1.00 31.31 C ATOM 1035 OG SER A 109 -1.572 6.606 -8.160 1.00 71.20 O ATOM 0 H SER A 109 -1.817 5.089 -5.966 1.00 50.13 H new ATOM 0 HA SER A 109 -3.485 4.543 -8.312 1.00 45.34 H new ATOM 0 HB2 SER A 109 -0.469 4.873 -8.051 1.00 31.31 H new ATOM 0 HB3 SER A 109 -1.441 5.049 -9.498 1.00 31.31 H new ATOM 0 HG SER A 109 -0.839 7.094 -8.591 1.00 71.20 H new ATOM 1041 N PHE A 110 -2.289 2.309 -9.024 1.00 74.22 N ATOM 1042 CA PHE A 110 -1.987 0.904 -9.284 1.00 65.40 C ATOM 1043 C PHE A 110 -0.522 0.776 -9.735 1.00 71.12 C ATOM 1044 O PHE A 110 0.040 1.762 -10.213 1.00 51.32 O ATOM 1045 CB PHE A 110 -2.975 0.368 -10.325 1.00 52.24 C ATOM 1046 CG PHE A 110 -4.305 -0.018 -9.708 1.00 61.54 C ATOM 1047 CD1 PHE A 110 -5.294 0.949 -9.461 1.00 51.22 C ATOM 1048 CD2 PHE A 110 -4.555 -1.356 -9.355 1.00 22.44 C ATOM 1049 CE1 PHE A 110 -6.518 0.576 -8.881 1.00 53.15 C ATOM 1050 CE2 PHE A 110 -5.793 -1.727 -8.804 1.00 42.45 C ATOM 1051 CZ PHE A 110 -6.777 -0.762 -8.551 1.00 2.30 C ATOM 0 H PHE A 110 -2.572 2.817 -9.862 1.00 74.22 H new ATOM 0 HA PHE A 110 -2.101 0.303 -8.382 1.00 65.40 H new ATOM 0 HB2 PHE A 110 -3.138 1.125 -11.092 1.00 52.24 H new ATOM 0 HB3 PHE A 110 -2.541 -0.500 -10.822 1.00 52.24 H new ATOM 0 HD1 PHE A 110 -5.113 1.982 -9.718 1.00 51.22 H new ATOM 0 HD2 PHE A 110 -3.790 -2.103 -9.508 1.00 22.44 H new ATOM 0 HE1 PHE A 110 -7.268 1.328 -8.687 1.00 53.15 H new ATOM 0 HE2 PHE A 110 -5.988 -2.764 -8.574 1.00 42.45 H new ATOM 0 HZ PHE A 110 -7.721 -1.045 -8.108 1.00 2.30 H new ATOM 1061 N PRO A 111 0.102 -0.410 -9.619 1.00 31.24 N ATOM 1062 CA PRO A 111 1.495 -0.628 -10.000 1.00 44.23 C ATOM 1063 C PRO A 111 1.763 -0.537 -11.505 1.00 0.31 C ATOM 1064 O PRO A 111 0.829 -0.575 -12.312 1.00 51.35 O ATOM 1065 CB PRO A 111 1.857 -2.032 -9.489 1.00 32.43 C ATOM 1066 CG PRO A 111 0.525 -2.737 -9.285 1.00 13.31 C ATOM 1067 CD PRO A 111 -0.483 -1.615 -9.061 1.00 23.32 C ATOM 0 HA PRO A 111 2.105 0.163 -9.563 1.00 44.23 H new ATOM 0 HB2 PRO A 111 2.479 -2.565 -10.209 1.00 32.43 H new ATOM 0 HB3 PRO A 111 2.421 -1.979 -8.558 1.00 32.43 H new ATOM 0 HG2 PRO A 111 0.259 -3.339 -10.154 1.00 13.31 H new ATOM 0 HG3 PRO A 111 0.562 -3.411 -8.429 1.00 13.31 H new ATOM 0 HD2 PRO A 111 -1.432 -1.845 -9.546 1.00 23.32 H new ATOM 0 HD3 PRO A 111 -0.691 -1.488 -7.999 1.00 23.32 H new ATOM 1075 N PRO A 112 3.050 -0.459 -11.899 1.00 3.32 N ATOM 1076 CA PRO A 112 3.424 -0.407 -13.300 1.00 44.15 C ATOM 1077 C PRO A 112 2.989 -1.717 -13.958 1.00 23.15 C ATOM 1078 O PRO A 112 3.061 -2.787 -13.347 1.00 2.23 O ATOM 1079 CB PRO A 112 4.948 -0.226 -13.316 1.00 32.14 C ATOM 1080 CG PRO A 112 5.407 -0.761 -11.964 1.00 63.12 C ATOM 1081 CD PRO A 112 4.240 -0.402 -11.053 1.00 50.54 C ATOM 0 HA PRO A 112 2.951 0.406 -13.851 1.00 44.15 H new ATOM 0 HB2 PRO A 112 5.405 -0.777 -14.138 1.00 32.14 H new ATOM 0 HB3 PRO A 112 5.223 0.821 -13.443 1.00 32.14 H new ATOM 0 HG2 PRO A 112 5.584 -1.836 -11.992 1.00 63.12 H new ATOM 0 HG3 PRO A 112 6.336 -0.294 -11.637 1.00 63.12 H new ATOM 0 HD2 PRO A 112 4.163 -1.101 -10.220 1.00 50.54 H new ATOM 0 HD3 PRO A 112 4.369 0.592 -10.624 1.00 50.54 H new ATOM 1089 N GLY A 113 2.547 -1.649 -15.211 1.00 45.32 N ATOM 1090 CA GLY A 113 2.100 -2.824 -15.946 1.00 3.34 C ATOM 1091 C GLY A 113 0.682 -3.258 -15.570 1.00 21.33 C ATOM 1092 O GLY A 113 0.227 -4.301 -16.048 1.00 3.50 O ATOM 0 H GLY A 113 2.490 -0.780 -15.742 1.00 45.32 H new ATOM 0 HA2 GLY A 113 2.139 -2.614 -17.015 1.00 3.34 H new ATOM 0 HA3 GLY A 113 2.789 -3.648 -15.758 1.00 3.34 H new ATOM 1096 N PHE A 114 -0.021 -2.524 -14.701 1.00 62.44 N ATOM 1097 CA PHE A 114 -1.378 -2.885 -14.328 1.00 44.11 C ATOM 1098 C PHE A 114 -2.386 -2.347 -15.343 1.00 60.13 C ATOM 1099 O PHE A 114 -3.346 -3.048 -15.657 1.00 74.33 O ATOM 1100 CB PHE A 114 -1.690 -2.373 -12.922 1.00 50.14 C ATOM 1101 CG PHE A 114 -3.036 -2.840 -12.415 1.00 61.31 C ATOM 1102 CD1 PHE A 114 -3.159 -4.086 -11.774 1.00 24.43 C ATOM 1103 CD2 PHE A 114 -4.175 -2.038 -12.601 1.00 15.23 C ATOM 1104 CE1 PHE A 114 -4.406 -4.508 -11.280 1.00 1.32 C ATOM 1105 CE2 PHE A 114 -5.418 -2.465 -12.110 1.00 42.12 C ATOM 1106 CZ PHE A 114 -5.537 -3.691 -11.437 1.00 1.13 C ATOM 0 H PHE A 114 0.332 -1.681 -14.248 1.00 62.44 H new ATOM 0 HA PHE A 114 -1.460 -3.972 -14.327 1.00 44.11 H new ATOM 0 HB2 PHE A 114 -0.912 -2.709 -12.237 1.00 50.14 H new ATOM 0 HB3 PHE A 114 -1.665 -1.283 -12.923 1.00 50.14 H new ATOM 0 HD1 PHE A 114 -2.293 -4.721 -11.661 1.00 24.43 H new ATOM 0 HD2 PHE A 114 -4.094 -1.095 -13.121 1.00 15.23 H new ATOM 0 HE1 PHE A 114 -4.494 -5.461 -10.780 1.00 1.32 H new ATOM 0 HE2 PHE A 114 -6.291 -1.845 -12.251 1.00 42.12 H new ATOM 0 HZ PHE A 114 -6.492 -4.004 -11.042 1.00 1.13 H new ATOM 1116 N GLU A 115 -2.206 -1.110 -15.822 1.00 72.11 N ATOM 1117 CA GLU A 115 -3.130 -0.510 -16.779 1.00 51.31 C ATOM 1118 C GLU A 115 -2.822 -0.974 -18.192 1.00 53.24 C ATOM 1119 O GLU A 115 -1.623 -0.991 -18.558 1.00 12.33 O ATOM 1120 CB GLU A 115 -3.152 1.024 -16.681 1.00 12.05 C ATOM 1121 CG GLU A 115 -3.599 1.514 -15.293 1.00 71.15 C ATOM 1122 CD GLU A 115 -4.042 2.982 -15.295 1.00 13.22 C ATOM 1123 OE1 GLU A 115 -3.383 3.840 -15.932 1.00 14.51 O ATOM 1124 OE2 GLU A 115 -5.070 3.292 -14.650 1.00 13.24 O ATOM 0 H GLU A 115 -1.426 -0.508 -15.559 1.00 72.11 H new ATOM 0 HA GLU A 115 -4.132 -0.853 -16.522 1.00 51.31 H new ATOM 0 HB2 GLU A 115 -2.158 1.414 -16.899 1.00 12.05 H new ATOM 0 HB3 GLU A 115 -3.825 1.425 -17.439 1.00 12.05 H new ATOM 0 HG2 GLU A 115 -4.422 0.892 -14.941 1.00 71.15 H new ATOM 0 HG3 GLU A 115 -2.778 1.388 -14.587 1.00 71.15 H new