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 -166:sc= 1.03 USER MOD Set 1.2: A 98 THR OG1 : rot -140:sc= 0.875 USER MOD Single : A 63 HIS : no HD1:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 66 THR OG1 : rot -170:sc= -0.0118 USER MOD Single : A 67 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 GLN : amide:sc= -0.0516 X(o=-0.052,f=0) USER MOD Single : A 69 MET CE :methyl -143:sc= -0.173 (180deg=-0.363) USER MOD Single : A 72 THR OG1 : rot 102:sc= 1.24 USER MOD Single : A 74 GLN : amide:sc= 0.87 K(o=0.87,f=-0.043) USER MOD Single : A 75 ASN : amide:sc= -0.103 X(o=-0.1,f=-0.069) USER MOD Single : A 79 ASN : amide:sc= 0.8 K(o=0.8,f=-0.038) USER MOD Single : A 81 HIS : no HD1:sc= -2.06 K(o=-2.1,f=-8.3!) USER MOD Single : A 84 GLN : amide:sc= -1.8 K(o=-1.8,f=-4.5!) USER MOD Single : A 87 TYR OH : rot 180:sc= 0 USER MOD Single : A 88 SER OG : rot 161:sc= 1.32 USER MOD Single : A 91 ASN : amide:sc= 1.24 K(o=1.2,f=0) 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 11.486 2.170 -2.858 1.00 64.50 N ATOM 303 CA HIS A 63 12.014 1.407 -1.724 1.00 5.22 C ATOM 304 C HIS A 63 11.644 -0.070 -1.907 1.00 64.01 C ATOM 305 O HIS A 63 10.669 -0.364 -2.600 1.00 43.10 O ATOM 306 CB HIS A 63 11.464 1.949 -0.397 1.00 33.30 C ATOM 307 CG HIS A 63 12.285 3.083 0.155 1.00 44.13 C ATOM 308 ND1 HIS A 63 13.619 3.034 0.513 1.00 21.31 N ATOM 309 CD2 HIS A 63 11.821 4.340 0.432 1.00 1.15 C ATOM 310 CE1 HIS A 63 13.964 4.259 0.940 1.00 2.11 C ATOM 311 NE2 HIS A 63 12.908 5.087 0.900 1.00 12.31 N ATOM 0 HA HIS A 63 13.099 1.508 -1.691 1.00 5.22 H new ATOM 0 HB2 HIS A 63 10.439 2.287 -0.545 1.00 33.30 H new ATOM 0 HB3 HIS A 63 11.431 1.141 0.334 1.00 33.30 H new ATOM 0 HD2 HIS A 63 10.806 4.690 0.312 1.00 1.15 H new ATOM 0 HE1 HIS A 63 14.953 4.539 1.270 1.00 2.11 H new ATOM 0 HE2 HIS A 63 12.900 6.073 1.161 1.00 12.31 H new ATOM 319 N PRO A 64 12.398 -1.009 -1.308 1.00 63.32 N ATOM 320 CA PRO A 64 12.131 -2.433 -1.417 1.00 44.34 C ATOM 321 C PRO A 64 10.925 -2.810 -0.568 1.00 34.10 C ATOM 322 O PRO A 64 10.750 -2.302 0.548 1.00 71.44 O ATOM 323 CB PRO A 64 13.392 -3.119 -0.881 1.00 12.14 C ATOM 324 CG PRO A 64 13.909 -2.131 0.161 1.00 71.43 C ATOM 325 CD PRO A 64 13.560 -0.785 -0.470 1.00 12.05 C ATOM 0 HA PRO A 64 11.907 -2.730 -2.442 1.00 44.34 H new ATOM 0 HB2 PRO A 64 13.166 -4.089 -0.439 1.00 12.14 H new ATOM 0 HB3 PRO A 64 14.123 -3.291 -1.671 1.00 12.14 H new ATOM 0 HG2 PRO A 64 13.422 -2.266 1.127 1.00 71.43 H new ATOM 0 HG3 PRO A 64 14.981 -2.237 0.326 1.00 71.43 H new ATOM 0 HD2 PRO A 64 13.347 -0.041 0.298 1.00 12.05 H new ATOM 0 HD3 PRO A 64 14.395 -0.405 -1.059 1.00 12.05 H new ATOM 333 N VAL A 65 10.118 -3.735 -1.080 1.00 61.40 N ATOM 334 CA VAL A 65 8.936 -4.226 -0.388 1.00 41.32 C ATOM 335 C VAL A 65 8.900 -5.740 -0.482 1.00 24.22 C ATOM 336 O VAL A 65 9.432 -6.334 -1.425 1.00 11.44 O ATOM 337 CB VAL A 65 7.631 -3.563 -0.871 1.00 22.01 C ATOM 338 CG1 VAL A 65 7.764 -2.040 -0.899 1.00 33.45 C ATOM 339 CG2 VAL A 65 7.129 -4.044 -2.239 1.00 21.54 C ATOM 0 H VAL A 65 10.269 -4.166 -1.992 1.00 61.40 H new ATOM 0 HA VAL A 65 9.008 -3.942 0.662 1.00 41.32 H new ATOM 0 HB VAL A 65 6.886 -3.873 -0.138 1.00 22.01 H new ATOM 0 HG11 VAL A 65 6.828 -1.599 -1.244 1.00 33.45 H new ATOM 0 HG12 VAL A 65 7.989 -1.676 0.103 1.00 33.45 H new ATOM 0 HG13 VAL A 65 8.569 -1.758 -1.577 1.00 33.45 H new ATOM 0 HG21 VAL A 65 6.207 -3.521 -2.493 1.00 21.54 H new ATOM 0 HG22 VAL A 65 7.884 -3.837 -2.997 1.00 21.54 H new ATOM 0 HG23 VAL A 65 6.939 -5.117 -2.200 1.00 21.54 H new ATOM 349 N THR A 66 8.259 -6.358 0.495 1.00 24.31 N ATOM 350 CA THR A 66 8.083 -7.792 0.626 1.00 43.11 C ATOM 351 C THR A 66 6.583 -8.077 0.750 1.00 33.02 C ATOM 352 O THR A 66 5.810 -7.176 1.086 1.00 55.33 O ATOM 353 CB THR A 66 8.896 -8.263 1.848 1.00 64.32 C ATOM 354 OG1 THR A 66 8.857 -7.319 2.904 1.00 33.21 O ATOM 355 CG2 THR A 66 10.371 -8.503 1.503 1.00 54.52 C ATOM 0 H THR A 66 7.824 -5.843 1.260 1.00 24.31 H new ATOM 0 HA THR A 66 8.449 -8.342 -0.241 1.00 43.11 H new ATOM 0 HB THR A 66 8.430 -9.197 2.160 1.00 64.32 H new ATOM 0 HG1 THR A 66 9.505 -7.573 3.594 1.00 33.21 H new ATOM 0 HG21 THR A 66 10.904 -8.833 2.394 1.00 54.52 H new ATOM 0 HG22 THR A 66 10.444 -9.269 0.731 1.00 54.52 H new ATOM 0 HG23 THR A 66 10.815 -7.577 1.138 1.00 54.52 H new ATOM 363 N THR A 67 6.159 -9.322 0.530 1.00 41.31 N ATOM 364 CA THR A 67 4.753 -9.711 0.618 1.00 62.35 C ATOM 365 C THR A 67 4.159 -9.367 1.988 1.00 13.22 C ATOM 366 O THR A 67 3.027 -8.892 2.045 1.00 12.44 O ATOM 367 CB THR A 67 4.636 -11.197 0.265 1.00 62.32 C ATOM 368 OG1 THR A 67 5.245 -11.388 -1.000 1.00 52.13 O ATOM 369 CG2 THR A 67 3.184 -11.674 0.171 1.00 3.41 C ATOM 0 H THR A 67 6.784 -10.090 0.285 1.00 41.31 H new ATOM 0 HA THR A 67 4.161 -9.141 -0.099 1.00 62.35 H new ATOM 0 HB THR A 67 5.119 -11.770 1.056 1.00 62.32 H new ATOM 0 HG1 THR A 67 5.187 -12.333 -1.252 1.00 52.13 H new ATOM 0 HG21 THR A 67 3.165 -12.734 -0.082 1.00 3.41 H new ATOM 0 HG22 THR A 67 2.688 -11.520 1.129 1.00 3.41 H new ATOM 0 HG23 THR A 67 2.664 -11.107 -0.602 1.00 3.41 H new ATOM 377 N GLN A 68 4.939 -9.498 3.068 1.00 34.00 N ATOM 378 CA GLN A 68 4.518 -9.186 4.432 1.00 51.20 C ATOM 379 C GLN A 68 4.018 -7.742 4.535 1.00 43.54 C ATOM 380 O GLN A 68 3.090 -7.460 5.286 1.00 63.21 O ATOM 381 CB GLN A 68 5.654 -9.468 5.428 1.00 61.31 C ATOM 382 CG GLN A 68 6.897 -8.590 5.191 1.00 51.31 C ATOM 383 CD GLN A 68 8.221 -9.324 5.341 1.00 4.20 C ATOM 384 OE1 GLN A 68 9.092 -8.898 6.095 1.00 24.51 O ATOM 385 NE2 GLN A 68 8.423 -10.405 4.598 1.00 31.15 N ATOM 0 H GLN A 68 5.901 -9.832 3.013 1.00 34.00 H new ATOM 0 HA GLN A 68 3.683 -9.836 4.692 1.00 51.20 H new ATOM 0 HB2 GLN A 68 5.289 -9.305 6.442 1.00 61.31 H new ATOM 0 HB3 GLN A 68 5.939 -10.518 5.357 1.00 61.31 H new ATOM 0 HG2 GLN A 68 6.842 -8.166 4.188 1.00 51.31 H new ATOM 0 HG3 GLN A 68 6.877 -7.755 5.892 1.00 51.31 H new ATOM 0 HE21 GLN A 68 7.687 -10.743 3.978 1.00 31.15 H new ATOM 0 HE22 GLN A 68 9.315 -10.898 4.647 1.00 31.15 H new ATOM 394 N MET A 69 4.599 -6.817 3.767 1.00 23.05 N ATOM 395 CA MET A 69 4.165 -5.432 3.801 1.00 1.45 C ATOM 396 C MET A 69 2.776 -5.337 3.161 1.00 33.24 C ATOM 397 O MET A 69 1.897 -4.638 3.673 1.00 2.11 O ATOM 398 CB MET A 69 5.205 -4.545 3.104 1.00 51.13 C ATOM 399 CG MET A 69 6.540 -4.508 3.849 1.00 44.34 C ATOM 400 SD MET A 69 7.838 -3.596 2.979 1.00 4.44 S ATOM 401 CE MET A 69 7.379 -1.870 3.264 1.00 4.43 C ATOM 0 H MET A 69 5.365 -7.007 3.121 1.00 23.05 H new ATOM 0 HA MET A 69 4.084 -5.072 4.827 1.00 1.45 H new ATOM 0 HB2 MET A 69 5.369 -4.911 2.090 1.00 51.13 H new ATOM 0 HB3 MET A 69 4.813 -3.532 3.017 1.00 51.13 H new ATOM 0 HG2 MET A 69 6.386 -4.056 4.829 1.00 44.34 H new ATOM 0 HG3 MET A 69 6.879 -5.530 4.019 1.00 44.34 H new ATOM 0 HE1 MET A 69 7.597 -1.283 2.371 1.00 4.43 H new ATOM 0 HE2 MET A 69 6.314 -1.809 3.488 1.00 4.43 H new ATOM 0 HE3 MET A 69 7.949 -1.476 4.105 1.00 4.43 H new ATOM 411 N VAL A 70 2.570 -6.052 2.049 1.00 31.31 N ATOM 412 CA VAL A 70 1.311 -6.085 1.316 1.00 61.41 C ATOM 413 C VAL A 70 0.185 -6.633 2.205 1.00 2.22 C ATOM 414 O VAL A 70 -0.823 -5.946 2.387 1.00 54.11 O ATOM 415 CB VAL A 70 1.451 -6.830 -0.036 1.00 41.51 C ATOM 416 CG1 VAL A 70 0.232 -6.608 -0.929 1.00 44.31 C ATOM 417 CG2 VAL A 70 2.705 -6.439 -0.836 1.00 1.52 C ATOM 0 H VAL A 70 3.294 -6.635 1.629 1.00 31.31 H new ATOM 0 HA VAL A 70 1.034 -5.064 1.053 1.00 61.41 H new ATOM 0 HB VAL A 70 1.538 -7.880 0.242 1.00 41.51 H new ATOM 0 HG11 VAL A 70 0.366 -7.145 -1.868 1.00 44.31 H new ATOM 0 HG12 VAL A 70 -0.661 -6.977 -0.424 1.00 44.31 H new ATOM 0 HG13 VAL A 70 0.120 -5.543 -1.133 1.00 44.31 H new ATOM 0 HG21 VAL A 70 2.732 -7.002 -1.769 1.00 1.52 H new ATOM 0 HG22 VAL A 70 2.677 -5.372 -1.057 1.00 1.52 H new ATOM 0 HG23 VAL A 70 3.596 -6.665 -0.250 1.00 1.52 H new ATOM 427 N GLU A 71 0.347 -7.833 2.776 1.00 32.35 N ATOM 428 CA GLU A 71 -0.672 -8.442 3.638 1.00 43.42 C ATOM 429 C GLU A 71 -0.973 -7.533 4.832 1.00 21.44 C ATOM 430 O GLU A 71 -2.143 -7.388 5.171 1.00 52.41 O ATOM 431 CB GLU A 71 -0.325 -9.877 4.108 1.00 3.41 C ATOM 432 CG GLU A 71 1.122 -10.013 4.586 1.00 42.15 C ATOM 433 CD GLU A 71 1.421 -11.008 5.709 1.00 14.13 C ATOM 434 OE1 GLU A 71 0.861 -10.863 6.820 1.00 63.42 O ATOM 435 OE2 GLU A 71 2.369 -11.818 5.565 1.00 33.50 O ATOM 0 H GLU A 71 1.182 -8.405 2.654 1.00 32.35 H new ATOM 0 HA GLU A 71 -1.566 -8.545 3.024 1.00 43.42 H new ATOM 0 HB2 GLU A 71 -0.998 -10.162 4.917 1.00 3.41 H new ATOM 0 HB3 GLU A 71 -0.499 -10.574 3.288 1.00 3.41 H new ATOM 0 HG2 GLU A 71 1.732 -10.288 3.726 1.00 42.15 H new ATOM 0 HG3 GLU A 71 1.458 -9.029 4.914 1.00 42.15 H new ATOM 442 N THR A 72 0.036 -6.904 5.450 1.00 43.13 N ATOM 443 CA THR A 72 -0.142 -6.011 6.595 1.00 62.32 C ATOM 444 C THR A 72 -1.084 -4.864 6.211 1.00 63.14 C ATOM 445 O THR A 72 -2.166 -4.767 6.790 1.00 53.23 O ATOM 446 CB THR A 72 1.229 -5.570 7.125 1.00 25.35 C ATOM 447 OG1 THR A 72 1.962 -6.719 7.503 1.00 13.32 O ATOM 448 CG2 THR A 72 1.149 -4.725 8.390 1.00 1.21 C ATOM 0 H THR A 72 1.009 -7.005 5.163 1.00 43.13 H new ATOM 0 HA THR A 72 -0.626 -6.524 7.426 1.00 62.32 H new ATOM 0 HB THR A 72 1.685 -4.989 6.323 1.00 25.35 H new ATOM 0 HG1 THR A 72 2.620 -6.930 6.808 1.00 13.32 H new ATOM 0 HG21 THR A 72 2.155 -4.449 8.708 1.00 1.21 H new ATOM 0 HG22 THR A 72 0.572 -3.823 8.189 1.00 1.21 H new ATOM 0 HG23 THR A 72 0.663 -5.298 9.180 1.00 1.21 H new ATOM 456 N VAL A 73 -0.738 -4.033 5.216 1.00 61.43 N ATOM 457 CA VAL A 73 -1.617 -2.943 4.785 1.00 1.21 C ATOM 458 C VAL A 73 -3.000 -3.508 4.487 1.00 74.05 C ATOM 459 O VAL A 73 -3.976 -2.950 4.969 1.00 50.43 O ATOM 460 CB VAL A 73 -1.092 -2.233 3.524 1.00 74.41 C ATOM 461 CG1 VAL A 73 -2.072 -1.182 2.968 1.00 62.13 C ATOM 462 CG2 VAL A 73 0.220 -1.515 3.786 1.00 43.01 C ATOM 0 H VAL A 73 0.139 -4.097 4.700 1.00 61.43 H new ATOM 0 HA VAL A 73 -1.654 -2.211 5.592 1.00 1.21 H new ATOM 0 HB VAL A 73 -0.962 -3.034 2.796 1.00 74.41 H new ATOM 0 HG11 VAL A 73 -1.643 -0.718 2.080 1.00 62.13 H new ATOM 0 HG12 VAL A 73 -3.013 -1.665 2.706 1.00 62.13 H new ATOM 0 HG13 VAL A 73 -2.254 -0.418 3.724 1.00 62.13 H new ATOM 0 HG21 VAL A 73 0.557 -1.027 2.871 1.00 43.01 H new ATOM 0 HG22 VAL A 73 0.076 -0.766 4.565 1.00 43.01 H new ATOM 0 HG23 VAL A 73 0.971 -2.236 4.110 1.00 43.01 H new ATOM 472 N GLN A 74 -3.105 -4.605 3.732 1.00 42.33 N ATOM 473 CA GLN A 74 -4.401 -5.193 3.395 1.00 3.03 C ATOM 474 C GLN A 74 -5.224 -5.533 4.642 1.00 42.14 C ATOM 475 O GLN A 74 -6.420 -5.233 4.684 1.00 10.45 O ATOM 476 CB GLN A 74 -4.202 -6.433 2.513 1.00 31.12 C ATOM 477 CG GLN A 74 -5.514 -6.951 1.903 1.00 23.40 C ATOM 478 CD GLN A 74 -5.962 -6.162 0.678 1.00 4.11 C ATOM 479 OE1 GLN A 74 -5.659 -6.558 -0.444 1.00 1.22 O ATOM 480 NE2 GLN A 74 -6.659 -5.048 0.849 1.00 53.33 N ATOM 0 H GLN A 74 -2.305 -5.104 3.342 1.00 42.33 H new ATOM 0 HA GLN A 74 -4.969 -4.448 2.838 1.00 3.03 H new ATOM 0 HB2 GLN A 74 -3.504 -6.194 1.711 1.00 31.12 H new ATOM 0 HB3 GLN A 74 -3.746 -7.225 3.107 1.00 31.12 H new ATOM 0 HG2 GLN A 74 -5.390 -7.998 1.627 1.00 23.40 H new ATOM 0 HG3 GLN A 74 -6.298 -6.912 2.659 1.00 23.40 H new ATOM 0 HE21 GLN A 74 -6.900 -4.737 1.790 1.00 53.33 H new ATOM 0 HE22 GLN A 74 -6.954 -4.502 0.040 1.00 53.33 H new ATOM 489 N ASN A 75 -4.608 -6.150 5.652 1.00 3.23 N ATOM 490 CA ASN A 75 -5.262 -6.533 6.902 1.00 42.33 C ATOM 491 C ASN A 75 -5.840 -5.309 7.599 1.00 25.23 C ATOM 492 O ASN A 75 -6.930 -5.368 8.168 1.00 5.15 O ATOM 493 CB ASN A 75 -4.277 -7.201 7.874 1.00 2.32 C ATOM 494 CG ASN A 75 -3.979 -8.650 7.536 1.00 12.01 C ATOM 495 OD1 ASN A 75 -4.889 -9.450 7.353 1.00 74.35 O ATOM 496 ND2 ASN A 75 -2.721 -9.034 7.425 1.00 42.03 N ATOM 0 H ASN A 75 -3.620 -6.402 5.622 1.00 3.23 H new ATOM 0 HA ASN A 75 -6.052 -7.237 6.640 1.00 42.33 H new ATOM 0 HB2 ASN A 75 -3.344 -6.638 7.877 1.00 2.32 H new ATOM 0 HB3 ASN A 75 -4.684 -7.148 8.884 1.00 2.32 H new ATOM 0 HD21 ASN A 75 -2.502 -10.001 7.186 1.00 42.03 H new ATOM 0 HD22 ASN A 75 -1.968 -8.364 7.578 1.00 42.03 H new ATOM 503 N LEU A 76 -5.112 -4.193 7.563 1.00 61.01 N ATOM 504 CA LEU A 76 -5.540 -2.963 8.210 1.00 14.24 C ATOM 505 C LEU A 76 -6.401 -2.074 7.307 1.00 73.41 C ATOM 506 O LEU A 76 -7.116 -1.215 7.823 1.00 52.24 O ATOM 507 CB LEU A 76 -4.309 -2.182 8.700 1.00 54.21 C ATOM 508 CG LEU A 76 -3.291 -2.957 9.567 1.00 22.52 C ATOM 509 CD1 LEU A 76 -2.367 -1.935 10.233 1.00 51.32 C ATOM 510 CD2 LEU A 76 -3.913 -3.896 10.612 1.00 1.40 C ATOM 0 H LEU A 76 -4.214 -4.121 7.086 1.00 61.01 H new ATOM 0 HA LEU A 76 -6.168 -3.249 9.054 1.00 14.24 H new ATOM 0 HB2 LEU A 76 -3.785 -1.792 7.827 1.00 54.21 H new ATOM 0 HB3 LEU A 76 -4.658 -1.323 9.272 1.00 54.21 H new ATOM 0 HG LEU A 76 -2.741 -3.625 8.904 1.00 22.52 H new ATOM 0 HD11 LEU A 76 -1.636 -2.455 10.853 1.00 51.32 H new ATOM 0 HD12 LEU A 76 -1.849 -1.359 9.466 1.00 51.32 H new ATOM 0 HD13 LEU A 76 -2.957 -1.262 10.855 1.00 51.32 H new ATOM 0 HD21 LEU A 76 -3.121 -4.395 11.170 1.00 1.40 H new ATOM 0 HD22 LEU A 76 -4.532 -3.318 11.298 1.00 1.40 H new ATOM 0 HD23 LEU A 76 -4.528 -4.643 10.110 1.00 1.40 H new ATOM 522 N ALA A 77 -6.351 -2.240 5.987 1.00 43.44 N ATOM 523 CA ALA A 77 -7.077 -1.484 4.973 1.00 2.42 C ATOM 524 C ALA A 77 -7.769 -2.470 4.019 1.00 62.30 C ATOM 525 O ALA A 77 -7.333 -2.650 2.876 1.00 32.23 O ATOM 526 CB ALA A 77 -6.109 -0.538 4.239 1.00 21.12 C ATOM 0 H ALA A 77 -5.759 -2.958 5.570 1.00 43.44 H new ATOM 0 HA ALA A 77 -7.847 -0.863 5.431 1.00 2.42 H new ATOM 0 HB1 ALA A 77 -6.655 0.025 3.482 1.00 21.12 H new ATOM 0 HB2 ALA A 77 -5.663 0.153 4.954 1.00 21.12 H new ATOM 0 HB3 ALA A 77 -5.323 -1.122 3.760 1.00 21.12 H new ATOM 532 N PRO A 78 -8.874 -3.105 4.446 1.00 52.12 N ATOM 533 CA PRO A 78 -9.592 -4.071 3.618 1.00 62.33 C ATOM 534 C PRO A 78 -10.256 -3.443 2.384 1.00 23.50 C ATOM 535 O PRO A 78 -10.598 -4.166 1.443 1.00 31.20 O ATOM 536 CB PRO A 78 -10.625 -4.717 4.546 1.00 75.20 C ATOM 537 CG PRO A 78 -10.847 -3.673 5.638 1.00 35.21 C ATOM 538 CD PRO A 78 -9.492 -2.981 5.758 1.00 71.15 C ATOM 0 HA PRO A 78 -8.898 -4.802 3.202 1.00 62.33 H new ATOM 0 HB2 PRO A 78 -11.550 -4.943 4.017 1.00 75.20 H new ATOM 0 HB3 PRO A 78 -10.257 -5.656 4.960 1.00 75.20 H new ATOM 0 HG2 PRO A 78 -11.633 -2.969 5.365 1.00 35.21 H new ATOM 0 HG3 PRO A 78 -11.145 -4.135 6.579 1.00 35.21 H new ATOM 0 HD2 PRO A 78 -9.609 -1.934 6.039 1.00 71.15 H new ATOM 0 HD3 PRO A 78 -8.878 -3.451 6.527 1.00 71.15 H new ATOM 546 N ASN A 79 -10.442 -2.119 2.363 1.00 1.33 N ATOM 547 CA ASN A 79 -11.062 -1.431 1.233 1.00 0.44 C ATOM 548 C ASN A 79 -10.093 -1.235 0.060 1.00 41.02 C ATOM 549 O ASN A 79 -10.539 -0.953 -1.051 1.00 24.23 O ATOM 550 CB ASN A 79 -11.649 -0.083 1.688 1.00 13.22 C ATOM 551 CG ASN A 79 -12.900 0.294 0.892 1.00 23.43 C ATOM 552 OD1 ASN A 79 -13.991 0.416 1.452 1.00 21.34 O ATOM 553 ND2 ASN A 79 -12.803 0.444 -0.412 1.00 64.21 N ATOM 0 H ASN A 79 -10.168 -1.500 3.126 1.00 1.33 H new ATOM 0 HA ASN A 79 -11.868 -2.068 0.869 1.00 0.44 H new ATOM 0 HB2 ASN A 79 -11.896 -0.134 2.749 1.00 13.22 H new ATOM 0 HB3 ASN A 79 -10.897 0.698 1.573 1.00 13.22 H new ATOM 0 HD21 ASN A 79 -13.633 0.662 -0.963 1.00 64.21 H new ATOM 0 HD22 ASN A 79 -11.898 0.342 -0.871 1.00 64.21 H new ATOM 560 N LEU A 80 -8.781 -1.358 0.280 1.00 0.42 N ATOM 561 CA LEU A 80 -7.803 -1.161 -0.782 1.00 31.12 C ATOM 562 C LEU A 80 -7.648 -2.389 -1.672 1.00 43.53 C ATOM 563 O LEU A 80 -7.888 -3.525 -1.260 1.00 34.45 O ATOM 564 CB LEU A 80 -6.445 -0.769 -0.175 1.00 71.25 C ATOM 565 CG LEU A 80 -6.398 0.675 0.364 1.00 73.43 C ATOM 566 CD1 LEU A 80 -5.024 0.936 0.985 1.00 1.44 C ATOM 567 CD2 LEU A 80 -6.670 1.727 -0.724 1.00 43.40 C ATOM 0 H LEU A 80 -8.376 -1.593 1.186 1.00 0.42 H new ATOM 0 HA LEU A 80 -8.171 -0.355 -1.416 1.00 31.12 H new ATOM 0 HB2 LEU A 80 -6.208 -1.458 0.636 1.00 71.25 H new ATOM 0 HB3 LEU A 80 -5.671 -0.890 -0.932 1.00 71.25 H new ATOM 0 HG LEU A 80 -7.188 0.768 1.109 1.00 73.43 H new ATOM 0 HD11 LEU A 80 -4.985 1.956 1.368 1.00 1.44 H new ATOM 0 HD12 LEU A 80 -4.855 0.235 1.802 1.00 1.44 H new ATOM 0 HD13 LEU A 80 -4.251 0.803 0.228 1.00 1.44 H new ATOM 0 HD21 LEU A 80 -6.624 2.724 -0.286 1.00 43.40 H new ATOM 0 HD22 LEU A 80 -5.919 1.641 -1.509 1.00 43.40 H new ATOM 0 HD23 LEU A 80 -7.660 1.563 -1.149 1.00 43.40 H new ATOM 579 N HIS A 81 -7.195 -2.148 -2.902 1.00 53.10 N ATOM 580 CA HIS A 81 -6.958 -3.171 -3.905 1.00 21.31 C ATOM 581 C HIS A 81 -5.668 -3.919 -3.560 1.00 44.35 C ATOM 582 O HIS A 81 -4.711 -3.279 -3.109 1.00 2.50 O ATOM 583 CB HIS A 81 -6.821 -2.503 -5.268 1.00 15.10 C ATOM 584 CG HIS A 81 -6.906 -3.444 -6.425 1.00 0.53 C ATOM 585 ND1 HIS A 81 -5.854 -4.202 -6.922 1.00 31.55 N ATOM 586 CD2 HIS A 81 -8.044 -3.741 -7.106 1.00 71.14 C ATOM 587 CE1 HIS A 81 -6.383 -4.936 -7.918 1.00 55.14 C ATOM 588 NE2 HIS A 81 -7.691 -4.658 -8.066 1.00 42.44 N ATOM 0 H HIS A 81 -6.978 -1.207 -3.232 1.00 53.10 H new ATOM 0 HA HIS A 81 -7.788 -3.877 -3.929 1.00 21.31 H new ATOM 0 HB2 HIS A 81 -7.601 -1.749 -5.370 1.00 15.10 H new ATOM 0 HB3 HIS A 81 -5.865 -1.980 -5.309 1.00 15.10 H new ATOM 0 HD2 HIS A 81 -9.029 -3.337 -6.928 1.00 71.14 H new ATOM 0 HE1 HIS A 81 -5.834 -5.649 -8.515 1.00 55.14 H new ATOM 0 HE2 HIS A 81 -8.312 -5.058 -8.769 1.00 42.44 H new ATOM 596 N PRO A 82 -5.589 -5.234 -3.805 1.00 74.04 N ATOM 597 CA PRO A 82 -4.411 -6.025 -3.490 1.00 54.40 C ATOM 598 C PRO A 82 -3.178 -5.646 -4.312 1.00 71.33 C ATOM 599 O PRO A 82 -2.063 -5.839 -3.831 1.00 34.50 O ATOM 600 CB PRO A 82 -4.831 -7.486 -3.707 1.00 23.30 C ATOM 601 CG PRO A 82 -6.014 -7.412 -4.665 1.00 2.45 C ATOM 602 CD PRO A 82 -6.648 -6.065 -4.350 1.00 14.03 C ATOM 0 HA PRO A 82 -4.093 -5.842 -2.464 1.00 54.40 H new ATOM 0 HB2 PRO A 82 -4.016 -8.073 -4.129 1.00 23.30 H new ATOM 0 HB3 PRO A 82 -5.112 -7.961 -2.767 1.00 23.30 H new ATOM 0 HG2 PRO A 82 -5.692 -7.470 -5.705 1.00 2.45 H new ATOM 0 HG3 PRO A 82 -6.713 -8.232 -4.502 1.00 2.45 H new ATOM 0 HD2 PRO A 82 -7.072 -5.615 -5.248 1.00 14.03 H new ATOM 0 HD3 PRO A 82 -7.462 -6.176 -3.634 1.00 14.03 H new ATOM 610 N GLU A 83 -3.332 -5.098 -5.520 1.00 72.42 N ATOM 611 CA GLU A 83 -2.220 -4.717 -6.389 1.00 63.21 C ATOM 612 C GLU A 83 -1.709 -3.312 -6.077 1.00 21.11 C ATOM 613 O GLU A 83 -0.494 -3.094 -6.052 1.00 12.12 O ATOM 614 CB GLU A 83 -2.649 -4.841 -7.866 1.00 23.05 C ATOM 615 CG GLU A 83 -1.996 -6.032 -8.584 1.00 35.12 C ATOM 616 CD GLU A 83 -0.884 -5.650 -9.560 1.00 50.42 C ATOM 617 OE1 GLU A 83 -1.186 -5.009 -10.587 1.00 13.04 O ATOM 618 OE2 GLU A 83 0.282 -6.032 -9.296 1.00 31.05 O ATOM 0 H GLU A 83 -4.247 -4.904 -5.926 1.00 72.42 H new ATOM 0 HA GLU A 83 -1.390 -5.399 -6.202 1.00 63.21 H new ATOM 0 HB2 GLU A 83 -3.733 -4.944 -7.916 1.00 23.05 H new ATOM 0 HB3 GLU A 83 -2.391 -3.922 -8.392 1.00 23.05 H new ATOM 0 HG2 GLU A 83 -1.588 -6.712 -7.836 1.00 35.12 H new ATOM 0 HG3 GLU A 83 -2.766 -6.580 -9.127 1.00 35.12 H new ATOM 625 N GLN A 84 -2.617 -2.368 -5.799 1.00 45.23 N ATOM 626 CA GLN A 84 -2.241 -0.992 -5.481 1.00 1.11 C ATOM 627 C GLN A 84 -1.359 -0.925 -4.236 1.00 23.54 C ATOM 628 O GLN A 84 -0.488 -0.054 -4.162 1.00 21.21 O ATOM 629 CB GLN A 84 -3.483 -0.153 -5.186 1.00 34.34 C ATOM 630 CG GLN A 84 -4.398 0.100 -6.386 1.00 21.10 C ATOM 631 CD GLN A 84 -5.670 0.851 -5.988 1.00 24.23 C ATOM 632 OE1 GLN A 84 -6.778 0.346 -6.090 1.00 23.45 O ATOM 633 NE2 GLN A 84 -5.559 2.065 -5.492 1.00 32.51 N ATOM 0 H GLN A 84 -3.623 -2.538 -5.789 1.00 45.23 H new ATOM 0 HA GLN A 84 -1.701 -0.610 -6.347 1.00 1.11 H new ATOM 0 HB2 GLN A 84 -4.061 -0.650 -4.407 1.00 34.34 H new ATOM 0 HB3 GLN A 84 -3.165 0.808 -4.783 1.00 34.34 H new ATOM 0 HG2 GLN A 84 -3.858 0.675 -7.139 1.00 21.10 H new ATOM 0 HG3 GLN A 84 -4.667 -0.852 -6.844 1.00 21.10 H new ATOM 0 HE21 GLN A 84 -4.639 2.497 -5.402 1.00 32.51 H new ATOM 0 HE22 GLN A 84 -6.393 2.574 -5.198 1.00 32.51 H new ATOM 642 N ILE A 85 -1.562 -1.834 -3.275 1.00 20.24 N ATOM 643 CA ILE A 85 -0.805 -1.863 -2.034 1.00 25.12 C ATOM 644 C ILE A 85 0.687 -1.929 -2.342 1.00 42.44 C ATOM 645 O ILE A 85 1.406 -1.019 -1.940 1.00 30.34 O ATOM 646 CB ILE A 85 -1.308 -2.991 -1.115 1.00 3.43 C ATOM 647 CG1 ILE A 85 -2.702 -2.655 -0.560 1.00 63.32 C ATOM 648 CG2 ILE A 85 -0.348 -3.159 0.065 1.00 53.00 C ATOM 649 CD1 ILE A 85 -3.394 -3.851 0.089 1.00 22.02 C ATOM 0 H ILE A 85 -2.263 -2.572 -3.344 1.00 20.24 H new ATOM 0 HA ILE A 85 -0.965 -0.941 -1.475 1.00 25.12 H new ATOM 0 HB ILE A 85 -1.360 -3.910 -1.699 1.00 3.43 H new ATOM 0 HG12 ILE A 85 -2.611 -1.854 0.174 1.00 63.32 H new ATOM 0 HG13 ILE A 85 -3.327 -2.277 -1.369 1.00 63.32 H new ATOM 0 HG21 ILE A 85 -0.706 -3.958 0.714 1.00 53.00 H new ATOM 0 HG22 ILE A 85 0.645 -3.411 -0.307 1.00 53.00 H new ATOM 0 HG23 ILE A 85 -0.298 -2.228 0.629 1.00 53.00 H new ATOM 0 HD11 ILE A 85 -4.373 -3.548 0.460 1.00 22.02 H new ATOM 0 HD12 ILE A 85 -3.515 -4.645 -0.648 1.00 22.02 H new ATOM 0 HD13 ILE A 85 -2.788 -4.216 0.919 1.00 22.02 H new ATOM 661 N ARG A 86 1.161 -2.948 -3.074 1.00 35.40 N ATOM 662 CA ARG A 86 2.588 -3.052 -3.409 1.00 2.34 C ATOM 663 C ARG A 86 3.157 -1.749 -3.985 1.00 40.42 C ATOM 664 O ARG A 86 4.266 -1.356 -3.626 1.00 74.42 O ATOM 665 CB ARG A 86 2.808 -4.272 -4.313 1.00 3.13 C ATOM 666 CG ARG A 86 4.165 -4.344 -5.027 1.00 11.31 C ATOM 667 CD ARG A 86 4.120 -3.661 -6.404 1.00 72.33 C ATOM 668 NE ARG A 86 5.373 -2.953 -6.708 1.00 54.24 N ATOM 669 CZ ARG A 86 6.442 -3.533 -7.291 1.00 65.24 C ATOM 670 NH1 ARG A 86 6.469 -4.837 -7.542 1.00 3.21 N ATOM 671 NH2 ARG A 86 7.506 -2.817 -7.637 1.00 20.52 N ATOM 0 H ARG A 86 0.584 -3.704 -3.442 1.00 35.40 H new ATOM 0 HA ARG A 86 3.157 -3.208 -2.492 1.00 2.34 H new ATOM 0 HB2 ARG A 86 2.689 -5.172 -3.710 1.00 3.13 H new ATOM 0 HB3 ARG A 86 2.021 -4.287 -5.067 1.00 3.13 H new ATOM 0 HG2 ARG A 86 4.927 -3.868 -4.409 1.00 11.31 H new ATOM 0 HG3 ARG A 86 4.458 -5.387 -5.147 1.00 11.31 H new ATOM 0 HD2 ARG A 86 3.930 -4.409 -7.174 1.00 72.33 H new ATOM 0 HD3 ARG A 86 3.289 -2.956 -6.432 1.00 72.33 H new ATOM 0 HE ARG A 86 5.437 -1.965 -6.463 1.00 54.24 H new ATOM 0 HH11 ARG A 86 5.671 -5.421 -7.293 1.00 3.21 H new ATOM 0 HH12 ARG A 86 7.288 -5.254 -7.984 1.00 3.21 H new ATOM 0 HH21 ARG A 86 7.523 -1.812 -7.463 1.00 20.52 H new ATOM 0 HH22 ARG A 86 8.306 -3.272 -8.077 1.00 20.52 H new ATOM 685 N TYR A 87 2.432 -1.065 -4.876 1.00 33.32 N ATOM 686 CA TYR A 87 2.912 0.188 -5.454 1.00 40.13 C ATOM 687 C TYR A 87 3.061 1.262 -4.371 1.00 34.52 C ATOM 688 O TYR A 87 4.038 2.018 -4.331 1.00 51.45 O ATOM 689 CB TYR A 87 1.932 0.640 -6.546 1.00 41.43 C ATOM 690 CG TYR A 87 2.380 1.868 -7.312 1.00 72.02 C ATOM 691 CD1 TYR A 87 3.672 1.924 -7.868 1.00 54.45 C ATOM 692 CD2 TYR A 87 1.512 2.969 -7.449 1.00 22.43 C ATOM 693 CE1 TYR A 87 4.107 3.088 -8.523 1.00 31.13 C ATOM 694 CE2 TYR A 87 1.940 4.123 -8.122 1.00 63.21 C ATOM 695 CZ TYR A 87 3.242 4.196 -8.652 1.00 63.11 C ATOM 696 OH TYR A 87 3.674 5.347 -9.230 1.00 71.11 O ATOM 0 H TYR A 87 1.514 -1.359 -5.210 1.00 33.32 H new ATOM 0 HA TYR A 87 3.896 0.032 -5.896 1.00 40.13 H new ATOM 0 HB2 TYR A 87 1.786 -0.180 -7.249 1.00 41.43 H new ATOM 0 HB3 TYR A 87 0.964 0.844 -6.088 1.00 41.43 H new ATOM 0 HD1 TYR A 87 4.330 1.071 -7.791 1.00 54.45 H new ATOM 0 HD2 TYR A 87 0.515 2.925 -7.035 1.00 22.43 H new ATOM 0 HE1 TYR A 87 5.107 3.135 -8.929 1.00 31.13 H new ATOM 0 HE2 TYR A 87 1.267 4.960 -8.234 1.00 63.21 H new ATOM 0 HH TYR A 87 2.946 6.003 -9.236 1.00 71.11 H new ATOM 706 N SER A 88 2.063 1.328 -3.493 1.00 52.44 N ATOM 707 CA SER A 88 2.029 2.285 -2.396 1.00 70.33 C ATOM 708 C SER A 88 3.251 2.057 -1.523 1.00 11.52 C ATOM 709 O SER A 88 4.020 2.979 -1.283 1.00 73.41 O ATOM 710 CB SER A 88 0.738 2.154 -1.578 1.00 50.21 C ATOM 711 OG SER A 88 0.439 3.403 -0.992 1.00 12.11 O ATOM 0 H SER A 88 1.250 0.713 -3.525 1.00 52.44 H new ATOM 0 HA SER A 88 2.045 3.298 -2.798 1.00 70.33 H new ATOM 0 HB2 SER A 88 -0.083 1.832 -2.219 1.00 50.21 H new ATOM 0 HB3 SER A 88 0.857 1.394 -0.806 1.00 50.21 H new ATOM 0 HG SER A 88 -0.507 3.427 -0.738 1.00 12.11 H new ATOM 717 N LEU A 89 3.469 0.810 -1.115 1.00 21.54 N ATOM 718 CA LEU A 89 4.586 0.412 -0.280 1.00 41.00 C ATOM 719 C LEU A 89 5.909 0.763 -0.945 1.00 71.25 C ATOM 720 O LEU A 89 6.851 1.091 -0.239 1.00 72.22 O ATOM 721 CB LEU A 89 4.528 -1.092 -0.031 1.00 51.31 C ATOM 722 CG LEU A 89 3.298 -1.536 0.761 1.00 55.11 C ATOM 723 CD1 LEU A 89 3.180 -3.045 0.635 1.00 3.35 C ATOM 724 CD2 LEU A 89 3.384 -1.111 2.219 1.00 52.33 C ATOM 0 H LEU A 89 2.856 0.034 -1.365 1.00 21.54 H new ATOM 0 HA LEU A 89 4.518 0.948 0.667 1.00 41.00 H new ATOM 0 HB2 LEU A 89 4.539 -1.611 -0.990 1.00 51.31 H new ATOM 0 HB3 LEU A 89 5.425 -1.397 0.507 1.00 51.31 H new ATOM 0 HG LEU A 89 2.408 -1.055 0.355 1.00 55.11 H new ATOM 0 HD11 LEU A 89 2.309 -3.390 1.192 1.00 3.35 H new ATOM 0 HD12 LEU A 89 3.069 -3.315 -0.415 1.00 3.35 H new ATOM 0 HD13 LEU A 89 4.077 -3.515 1.038 1.00 3.35 H new ATOM 0 HD21 LEU A 89 2.492 -1.445 2.749 1.00 52.33 H new ATOM 0 HD22 LEU A 89 4.266 -1.558 2.677 1.00 52.33 H new ATOM 0 HD23 LEU A 89 3.456 -0.025 2.278 1.00 52.33 H new ATOM 736 N GLU A 90 6.031 0.670 -2.275 1.00 3.00 N ATOM 737 CA GLU A 90 7.294 1.022 -2.916 1.00 15.14 C ATOM 738 C GLU A 90 7.480 2.535 -2.886 1.00 44.35 C ATOM 739 O GLU A 90 8.620 3.003 -2.877 1.00 23.32 O ATOM 740 CB GLU A 90 7.353 0.556 -4.370 1.00 62.44 C ATOM 741 CG GLU A 90 7.942 -0.845 -4.581 1.00 51.43 C ATOM 742 CD GLU A 90 8.817 -0.863 -5.837 1.00 20.41 C ATOM 743 OE1 GLU A 90 8.362 -0.323 -6.878 1.00 44.54 O ATOM 744 OE2 GLU A 90 9.892 -1.502 -5.858 1.00 60.52 O ATOM 0 H GLU A 90 5.292 0.363 -2.908 1.00 3.00 H new ATOM 0 HA GLU A 90 8.087 0.520 -2.362 1.00 15.14 H new ATOM 0 HB2 GLU A 90 6.344 0.575 -4.783 1.00 62.44 H new ATOM 0 HB3 GLU A 90 7.945 1.272 -4.941 1.00 62.44 H new ATOM 0 HG2 GLU A 90 8.533 -1.134 -3.712 1.00 51.43 H new ATOM 0 HG3 GLU A 90 7.139 -1.575 -4.677 1.00 51.43 H new ATOM 751 N ASN A 91 6.392 3.308 -2.915 1.00 72.04 N ATOM 752 CA ASN A 91 6.452 4.768 -2.876 1.00 0.01 C ATOM 753 C ASN A 91 6.748 5.292 -1.473 1.00 30.44 C ATOM 754 O ASN A 91 7.641 6.126 -1.322 1.00 50.14 O ATOM 755 CB ASN A 91 5.153 5.394 -3.395 1.00 73.44 C ATOM 756 CG ASN A 91 5.205 5.485 -4.902 1.00 21.14 C ATOM 757 OD1 ASN A 91 5.795 6.418 -5.440 1.00 53.43 O ATOM 758 ND2 ASN A 91 4.664 4.502 -5.599 1.00 45.01 N ATOM 0 H ASN A 91 5.443 2.937 -2.966 1.00 72.04 H new ATOM 0 HA ASN A 91 7.273 5.060 -3.530 1.00 0.01 H new ATOM 0 HB2 ASN A 91 4.298 4.793 -3.086 1.00 73.44 H new ATOM 0 HB3 ASN A 91 5.018 6.386 -2.965 1.00 73.44 H new ATOM 0 HD21 ASN A 91 4.729 4.503 -6.617 1.00 45.01 H new ATOM 0 HD22 ASN A 91 4.181 3.742 -5.119 1.00 45.01 H new ATOM 765 N THR A 92 6.060 4.782 -0.457 1.00 64.51 N ATOM 766 CA THR A 92 6.207 5.193 0.932 1.00 24.45 C ATOM 767 C THR A 92 7.436 4.529 1.581 1.00 55.24 C ATOM 768 O THR A 92 8.193 5.162 2.311 1.00 32.03 O ATOM 769 CB THR A 92 4.889 4.868 1.671 1.00 43.02 C ATOM 770 OG1 THR A 92 4.751 3.462 1.785 1.00 55.11 O ATOM 771 CG2 THR A 92 3.622 5.411 0.993 1.00 24.22 C ATOM 0 H THR A 92 5.363 4.048 -0.583 1.00 64.51 H new ATOM 0 HA THR A 92 6.388 6.266 0.995 1.00 24.45 H new ATOM 0 HB THR A 92 4.969 5.362 2.639 1.00 43.02 H new ATOM 0 HG1 THR A 92 3.834 3.244 2.053 1.00 55.11 H new ATOM 0 HG21 THR A 92 2.747 5.135 1.582 1.00 24.22 H new ATOM 0 HG22 THR A 92 3.684 6.497 0.923 1.00 24.22 H new ATOM 0 HG23 THR A 92 3.535 4.987 -0.007 1.00 24.22 H new ATOM 779 N GLY A 93 7.674 3.252 1.270 1.00 22.22 N ATOM 780 CA GLY A 93 8.758 2.412 1.762 1.00 13.33 C ATOM 781 C GLY A 93 8.467 1.820 3.141 1.00 32.44 C ATOM 782 O GLY A 93 9.216 0.941 3.587 1.00 13.23 O ATOM 0 H GLY A 93 7.069 2.747 0.622 1.00 22.22 H new ATOM 0 HA2 GLY A 93 8.935 1.603 1.054 1.00 13.33 H new ATOM 0 HA3 GLY A 93 9.675 3.000 1.810 1.00 13.33 H new ATOM 786 N SER A 94 7.361 2.224 3.771 1.00 60.04 N ATOM 787 CA SER A 94 6.931 1.784 5.083 1.00 4.24 C ATOM 788 C SER A 94 5.418 1.568 5.101 1.00 62.01 C ATOM 789 O SER A 94 4.663 2.424 4.635 1.00 64.23 O ATOM 790 CB SER A 94 7.345 2.837 6.121 1.00 52.52 C ATOM 791 OG SER A 94 8.738 3.099 6.117 1.00 23.22 O ATOM 0 H SER A 94 6.718 2.897 3.354 1.00 60.04 H new ATOM 0 HA SER A 94 7.406 0.834 5.327 1.00 4.24 H new ATOM 0 HB2 SER A 94 6.806 3.764 5.926 1.00 52.52 H new ATOM 0 HB3 SER A 94 7.047 2.498 7.113 1.00 52.52 H new ATOM 0 HG SER A 94 8.945 3.776 6.794 1.00 23.22 H new ATOM 797 N VAL A 95 4.987 0.424 5.641 1.00 52.43 N ATOM 798 CA VAL A 95 3.585 0.027 5.779 1.00 72.11 C ATOM 799 C VAL A 95 2.840 1.062 6.611 1.00 11.34 C ATOM 800 O VAL A 95 1.746 1.477 6.233 1.00 4.34 O ATOM 801 CB VAL A 95 3.493 -1.356 6.460 1.00 3.40 C ATOM 802 CG1 VAL A 95 2.059 -1.735 6.850 1.00 53.12 C ATOM 803 CG2 VAL A 95 4.099 -2.442 5.575 1.00 35.44 C ATOM 0 H VAL A 95 5.631 -0.277 6.008 1.00 52.43 H new ATOM 0 HA VAL A 95 3.132 -0.034 4.790 1.00 72.11 H new ATOM 0 HB VAL A 95 4.069 -1.280 7.382 1.00 3.40 H new ATOM 0 HG11 VAL A 95 2.058 -2.717 7.324 1.00 53.12 H new ATOM 0 HG12 VAL A 95 1.664 -0.995 7.546 1.00 53.12 H new ATOM 0 HG13 VAL A 95 1.434 -1.763 5.957 1.00 53.12 H new ATOM 0 HG21 VAL A 95 4.022 -3.406 6.078 1.00 35.44 H new ATOM 0 HG22 VAL A 95 3.561 -2.482 4.628 1.00 35.44 H new ATOM 0 HG23 VAL A 95 5.148 -2.214 5.386 1.00 35.44 H new ATOM 813 N GLU A 96 3.451 1.490 7.715 1.00 1.44 N ATOM 814 CA GLU A 96 2.884 2.466 8.624 1.00 51.11 C ATOM 815 C GLU A 96 2.461 3.720 7.864 1.00 65.22 C ATOM 816 O GLU A 96 1.335 4.175 8.010 1.00 25.12 O ATOM 817 CB GLU A 96 3.907 2.750 9.731 1.00 41.43 C ATOM 818 CG GLU A 96 5.150 3.526 9.259 1.00 24.33 C ATOM 819 CD GLU A 96 6.343 3.257 10.161 1.00 73.12 C ATOM 820 OE1 GLU A 96 6.355 3.761 11.302 1.00 74.13 O ATOM 821 OE2 GLU A 96 7.216 2.456 9.756 1.00 71.35 O ATOM 0 H GLU A 96 4.372 1.157 8.002 1.00 1.44 H new ATOM 0 HA GLU A 96 1.979 2.079 9.092 1.00 51.11 H new ATOM 0 HB2 GLU A 96 3.419 3.316 10.524 1.00 41.43 H new ATOM 0 HB3 GLU A 96 4.227 1.803 10.166 1.00 41.43 H new ATOM 0 HG2 GLU A 96 5.393 3.240 8.236 1.00 24.33 H new ATOM 0 HG3 GLU A 96 4.933 4.594 9.249 1.00 24.33 H new ATOM 828 N GLU A 97 3.332 4.246 7.002 1.00 64.41 N ATOM 829 CA GLU A 97 3.061 5.440 6.223 1.00 15.04 C ATOM 830 C GLU A 97 1.875 5.171 5.303 1.00 24.40 C ATOM 831 O GLU A 97 1.000 6.020 5.187 1.00 55.31 O ATOM 832 CB GLU A 97 4.324 5.830 5.452 1.00 22.35 C ATOM 833 CG GLU A 97 4.160 7.147 4.681 1.00 11.35 C ATOM 834 CD GLU A 97 4.011 8.383 5.580 1.00 1.13 C ATOM 835 OE1 GLU A 97 4.591 8.420 6.691 1.00 51.01 O ATOM 836 OE2 GLU A 97 3.493 9.413 5.089 1.00 34.34 O ATOM 0 H GLU A 97 4.254 3.845 6.828 1.00 64.41 H new ATOM 0 HA GLU A 97 2.797 6.279 6.866 1.00 15.04 H new ATOM 0 HB2 GLU A 97 5.157 5.922 6.149 1.00 22.35 H new ATOM 0 HB3 GLU A 97 4.580 5.033 4.753 1.00 22.35 H new ATOM 0 HG2 GLU A 97 5.024 7.285 4.031 1.00 11.35 H new ATOM 0 HG3 GLU A 97 3.284 7.072 4.036 1.00 11.35 H new ATOM 843 N THR A 98 1.828 3.999 4.660 1.00 4.22 N ATOM 844 CA THR A 98 0.742 3.606 3.773 1.00 44.23 C ATOM 845 C THR A 98 -0.595 3.612 4.526 1.00 4.05 C ATOM 846 O THR A 98 -1.626 3.985 3.966 1.00 22.40 O ATOM 847 CB THR A 98 1.067 2.238 3.158 1.00 34.23 C ATOM 848 OG1 THR A 98 2.323 2.302 2.521 1.00 65.20 O ATOM 849 CG2 THR A 98 0.047 1.810 2.116 1.00 55.25 C ATOM 0 H THR A 98 2.557 3.291 4.746 1.00 4.22 H new ATOM 0 HA THR A 98 0.642 4.325 2.960 1.00 44.23 H new ATOM 0 HB THR A 98 1.058 1.514 3.973 1.00 34.23 H new ATOM 0 HG1 THR A 98 2.289 1.801 1.680 1.00 65.20 H new ATOM 0 HG21 THR A 98 0.325 0.836 1.713 1.00 55.25 H new ATOM 0 HG22 THR A 98 -0.938 1.744 2.577 1.00 55.25 H new ATOM 0 HG23 THR A 98 0.022 2.542 1.309 1.00 55.25 H new ATOM 857 N VAL A 99 -0.587 3.229 5.795 1.00 43.54 N ATOM 858 CA VAL A 99 -1.770 3.196 6.635 1.00 12.31 C ATOM 859 C VAL A 99 -2.148 4.623 7.063 1.00 44.23 C ATOM 860 O VAL A 99 -3.333 4.960 7.033 1.00 3.42 O ATOM 861 CB VAL A 99 -1.489 2.232 7.810 1.00 63.14 C ATOM 862 CG1 VAL A 99 -2.522 2.332 8.936 1.00 11.35 C ATOM 863 CG2 VAL A 99 -1.451 0.782 7.293 1.00 61.31 C ATOM 0 H VAL A 99 0.260 2.927 6.276 1.00 43.54 H new ATOM 0 HA VAL A 99 -2.641 2.816 6.101 1.00 12.31 H new ATOM 0 HB VAL A 99 -0.526 2.525 8.228 1.00 63.14 H new ATOM 0 HG11 VAL A 99 -2.265 1.629 9.729 1.00 11.35 H new ATOM 0 HG12 VAL A 99 -2.526 3.346 9.337 1.00 11.35 H new ATOM 0 HG13 VAL A 99 -3.511 2.093 8.545 1.00 11.35 H new ATOM 0 HG21 VAL A 99 -1.253 0.105 8.124 1.00 61.31 H new ATOM 0 HG22 VAL A 99 -2.411 0.531 6.842 1.00 61.31 H new ATOM 0 HG23 VAL A 99 -0.662 0.682 6.547 1.00 61.31 H new ATOM 873 N GLU A 100 -1.169 5.464 7.420 1.00 42.14 N ATOM 874 CA GLU A 100 -1.352 6.848 7.877 1.00 54.03 C ATOM 875 C GLU A 100 -1.964 7.721 6.779 1.00 5.44 C ATOM 876 O GLU A 100 -2.725 8.646 7.064 1.00 73.43 O ATOM 877 CB GLU A 100 -0.013 7.444 8.357 1.00 21.11 C ATOM 878 CG GLU A 100 0.571 6.826 9.644 1.00 50.35 C ATOM 879 CD GLU A 100 -0.168 7.193 10.925 1.00 52.03 C ATOM 880 OE1 GLU A 100 -0.094 8.357 11.378 1.00 3.21 O ATOM 881 OE2 GLU A 100 -0.784 6.298 11.551 1.00 72.22 O ATOM 0 H GLU A 100 -0.187 5.188 7.397 1.00 42.14 H new ATOM 0 HA GLU A 100 -2.046 6.831 8.717 1.00 54.03 H new ATOM 0 HB2 GLU A 100 0.720 7.334 7.558 1.00 21.11 H new ATOM 0 HB3 GLU A 100 -0.150 8.513 8.519 1.00 21.11 H new ATOM 0 HG2 GLU A 100 0.572 5.741 9.541 1.00 50.35 H new ATOM 0 HG3 GLU A 100 1.611 7.138 9.740 1.00 50.35 H new ATOM 888 N ARG A 101 -1.627 7.442 5.518 1.00 3.11 N ATOM 889 CA ARG A 101 -2.156 8.171 4.372 1.00 2.52 C ATOM 890 C ARG A 101 -3.517 7.605 3.966 1.00 43.23 C ATOM 891 O ARG A 101 -4.428 8.366 3.638 1.00 2.54 O ATOM 892 CB ARG A 101 -1.124 8.198 3.239 1.00 20.05 C ATOM 893 CG ARG A 101 -0.793 6.796 2.724 1.00 63.15 C ATOM 894 CD ARG A 101 0.466 6.724 1.871 1.00 40.24 C ATOM 895 NE ARG A 101 0.408 7.712 0.799 1.00 22.03 N ATOM 896 CZ ARG A 101 -0.126 7.533 -0.417 1.00 60.12 C ATOM 897 NH1 ARG A 101 -0.399 6.310 -0.855 1.00 60.12 N ATOM 898 NH2 ARG A 101 -0.431 8.561 -1.192 1.00 31.42 N ATOM 0 H ARG A 101 -0.975 6.699 5.266 1.00 3.11 H new ATOM 0 HA ARG A 101 -2.334 9.213 4.639 1.00 2.52 H new ATOM 0 HB2 ARG A 101 -1.505 8.804 2.417 1.00 20.05 H new ATOM 0 HB3 ARG A 101 -0.211 8.678 3.593 1.00 20.05 H new ATOM 0 HG2 ARG A 101 -0.679 6.126 3.576 1.00 63.15 H new ATOM 0 HG3 ARG A 101 -1.636 6.428 2.139 1.00 63.15 H new ATOM 0 HD2 ARG A 101 1.344 6.902 2.491 1.00 40.24 H new ATOM 0 HD3 ARG A 101 0.571 5.725 1.449 1.00 40.24 H new ATOM 0 HE ARG A 101 0.813 8.628 0.994 1.00 22.03 H new ATOM 0 HH11 ARG A 101 -0.202 5.501 -0.265 1.00 60.12 H new ATOM 0 HH12 ARG A 101 -0.805 6.179 -1.781 1.00 60.12 H new ATOM 0 HH21 ARG A 101 -0.260 9.513 -0.867 1.00 31.42 H new ATOM 0 HH22 ARG A 101 -0.837 8.402 -2.114 1.00 31.42 H new ATOM 912 N TYR A 102 -3.676 6.277 3.992 1.00 62.55 N ATOM 913 CA TYR A 102 -4.929 5.600 3.647 1.00 11.55 C ATOM 914 C TYR A 102 -6.081 6.157 4.469 1.00 2.22 C ATOM 915 O TYR A 102 -7.043 6.639 3.884 1.00 21.01 O ATOM 916 CB TYR A 102 -4.800 4.092 3.836 1.00 13.42 C ATOM 917 CG TYR A 102 -6.077 3.358 4.185 1.00 32.24 C ATOM 918 CD1 TYR A 102 -7.056 3.123 3.203 1.00 23.02 C ATOM 919 CD2 TYR A 102 -6.291 2.932 5.508 1.00 32.33 C ATOM 920 CE1 TYR A 102 -8.209 2.384 3.530 1.00 44.51 C ATOM 921 CE2 TYR A 102 -7.453 2.218 5.842 1.00 2.33 C ATOM 922 CZ TYR A 102 -8.416 1.925 4.849 1.00 14.41 C ATOM 923 OH TYR A 102 -9.520 1.182 5.145 1.00 64.31 O ATOM 0 H TYR A 102 -2.929 5.635 4.257 1.00 62.55 H new ATOM 0 HA TYR A 102 -5.142 5.788 2.595 1.00 11.55 H new ATOM 0 HB2 TYR A 102 -4.397 3.664 2.919 1.00 13.42 H new ATOM 0 HB3 TYR A 102 -4.070 3.905 4.623 1.00 13.42 H new ATOM 0 HD1 TYR A 102 -6.924 3.508 2.203 1.00 23.02 H new ATOM 0 HD2 TYR A 102 -5.559 3.155 6.270 1.00 32.33 H new ATOM 0 HE1 TYR A 102 -8.941 2.167 2.766 1.00 44.51 H new ATOM 0 HE2 TYR A 102 -7.612 1.892 6.859 1.00 2.33 H new ATOM 0 HH TYR A 102 -9.510 0.946 6.096 1.00 64.31 H new ATOM 933 N LEU A 103 -5.953 6.144 5.798 1.00 15.12 N ATOM 934 CA LEU A 103 -6.954 6.649 6.741 1.00 63.22 C ATOM 935 C LEU A 103 -7.286 8.130 6.566 1.00 50.32 C ATOM 936 O LEU A 103 -8.260 8.612 7.140 1.00 44.11 O ATOM 937 CB LEU A 103 -6.492 6.372 8.174 1.00 43.31 C ATOM 938 CG LEU A 103 -5.204 7.077 8.642 1.00 31.12 C ATOM 939 CD1 LEU A 103 -5.418 8.523 9.100 1.00 65.12 C ATOM 940 CD2 LEU A 103 -4.614 6.268 9.802 1.00 44.03 C ATOM 0 H LEU A 103 -5.125 5.770 6.262 1.00 15.12 H new ATOM 0 HA LEU A 103 -7.879 6.114 6.527 1.00 63.22 H new ATOM 0 HB2 LEU A 103 -7.298 6.655 8.851 1.00 43.31 H new ATOM 0 HB3 LEU A 103 -6.348 5.297 8.282 1.00 43.31 H new ATOM 0 HG LEU A 103 -4.532 7.124 7.785 1.00 31.12 H new ATOM 0 HD11 LEU A 103 -4.465 8.950 9.414 1.00 65.12 H new ATOM 0 HD12 LEU A 103 -5.825 9.109 8.276 1.00 65.12 H new ATOM 0 HD13 LEU A 103 -6.116 8.540 9.937 1.00 65.12 H new ATOM 0 HD21 LEU A 103 -3.700 6.747 10.152 1.00 44.03 H new ATOM 0 HD22 LEU A 103 -5.335 6.223 10.618 1.00 44.03 H new ATOM 0 HD23 LEU A 103 -4.387 5.257 9.462 1.00 44.03 H new ATOM 952 N ARG A 104 -6.457 8.859 5.827 1.00 74.25 N ATOM 953 CA ARG A 104 -6.594 10.276 5.515 1.00 61.13 C ATOM 954 C ARG A 104 -7.333 10.434 4.180 1.00 0.32 C ATOM 955 O ARG A 104 -7.705 11.549 3.823 1.00 55.34 O ATOM 956 CB ARG A 104 -5.186 10.911 5.563 1.00 21.33 C ATOM 957 CG ARG A 104 -4.704 11.691 4.332 1.00 71.32 C ATOM 958 CD ARG A 104 -3.181 11.858 4.390 1.00 12.40 C ATOM 959 NE ARG A 104 -2.731 13.097 3.760 1.00 74.33 N ATOM 960 CZ ARG A 104 -1.454 13.448 3.580 1.00 24.42 C ATOM 961 NH1 ARG A 104 -0.444 12.654 3.937 1.00 25.22 N ATOM 962 NH2 ARG A 104 -1.185 14.624 3.041 1.00 73.31 N ATOM 0 H ARG A 104 -5.622 8.452 5.405 1.00 74.25 H new ATOM 0 HA ARG A 104 -7.204 10.810 6.243 1.00 61.13 H new ATOM 0 HB2 ARG A 104 -5.153 11.585 6.419 1.00 21.33 H new ATOM 0 HB3 ARG A 104 -4.467 10.115 5.756 1.00 21.33 H new ATOM 0 HG2 ARG A 104 -4.987 11.163 3.421 1.00 71.32 H new ATOM 0 HG3 ARG A 104 -5.186 12.668 4.297 1.00 71.32 H new ATOM 0 HD2 ARG A 104 -2.856 11.844 5.430 1.00 12.40 H new ATOM 0 HD3 ARG A 104 -2.706 11.010 3.897 1.00 12.40 H new ATOM 0 HE ARG A 104 -3.447 13.745 3.432 1.00 74.33 H new ATOM 0 HH11 ARG A 104 -0.634 11.747 4.362 1.00 25.22 H new ATOM 0 HH12 ARG A 104 0.519 12.954 3.785 1.00 25.22 H new ATOM 0 HH21 ARG A 104 -1.946 15.247 2.770 1.00 73.31 H new ATOM 0 HH22 ARG A 104 -0.216 14.909 2.896 1.00 73.31 H new ATOM 976 N GLY A 105 -7.557 9.341 3.439 1.00 11.21 N ATOM 977 CA GLY A 105 -8.240 9.389 2.160 1.00 73.50 C ATOM 978 C GLY A 105 -7.297 9.878 1.064 1.00 32.03 C ATOM 979 O GLY A 105 -7.768 10.456 0.084 1.00 35.12 O ATOM 0 H GLY A 105 -7.266 8.404 3.718 1.00 11.21 H new ATOM 0 HA2 GLY A 105 -8.618 8.399 1.906 1.00 73.50 H new ATOM 0 HA3 GLY A 105 -9.103 10.052 2.227 1.00 73.50 H new ATOM 983 N ASP A 106 -5.985 9.634 1.199 1.00 44.41 N ATOM 984 CA ASP A 106 -4.997 10.081 0.208 1.00 1.42 C ATOM 985 C ASP A 106 -5.113 9.319 -1.117 1.00 2.53 C ATOM 986 O ASP A 106 -5.979 8.452 -1.267 1.00 73.52 O ATOM 987 CB ASP A 106 -3.568 9.992 0.758 1.00 41.45 C ATOM 988 CG ASP A 106 -2.700 11.122 0.204 1.00 44.35 C ATOM 989 OD1 ASP A 106 -3.081 12.295 0.404 1.00 72.24 O ATOM 990 OD2 ASP A 106 -1.681 10.804 -0.445 1.00 50.44 O ATOM 0 H ASP A 106 -5.583 9.128 1.988 1.00 44.41 H new ATOM 0 HA ASP A 106 -5.220 11.128 0.002 1.00 1.42 H new ATOM 0 HB2 ASP A 106 -3.589 10.044 1.847 1.00 41.45 H new ATOM 0 HB3 ASP A 106 -3.131 9.029 0.493 1.00 41.45 H new ATOM 995 N GLU A 107 -4.260 9.639 -2.091 1.00 35.51 N ATOM 996 CA GLU A 107 -4.231 9.036 -3.421 1.00 31.34 C ATOM 997 C GLU A 107 -3.457 7.724 -3.470 1.00 72.25 C ATOM 998 O GLU A 107 -2.338 7.614 -2.965 1.00 70.42 O ATOM 999 CB GLU A 107 -3.703 10.080 -4.415 1.00 44.31 C ATOM 1000 CG GLU A 107 -2.224 10.459 -4.242 1.00 61.21 C ATOM 1001 CD GLU A 107 -1.747 11.449 -5.304 1.00 61.21 C ATOM 1002 OE1 GLU A 107 -2.164 12.627 -5.280 1.00 23.21 O ATOM 1003 OE2 GLU A 107 -0.896 11.036 -6.134 1.00 43.32 O ATOM 0 H GLU A 107 -3.543 10.354 -1.968 1.00 35.51 H new ATOM 0 HA GLU A 107 -5.245 8.753 -3.703 1.00 31.34 H new ATOM 0 HB2 GLU A 107 -3.848 9.701 -5.427 1.00 44.31 H new ATOM 0 HB3 GLU A 107 -4.306 10.983 -4.323 1.00 44.31 H new ATOM 0 HG2 GLU A 107 -2.076 10.893 -3.253 1.00 61.21 H new ATOM 0 HG3 GLU A 107 -1.613 9.558 -4.289 1.00 61.21 H new ATOM 1010 N PHE A 108 -4.051 6.726 -4.125 1.00 61.04 N ATOM 1011 CA PHE A 108 -3.470 5.409 -4.290 1.00 60.54 C ATOM 1012 C PHE A 108 -3.643 4.988 -5.739 1.00 43.24 C ATOM 1013 O PHE A 108 -4.762 4.723 -6.176 1.00 43.31 O ATOM 1014 CB PHE A 108 -4.144 4.389 -3.356 1.00 41.14 C ATOM 1015 CG PHE A 108 -3.712 4.453 -1.908 1.00 21.02 C ATOM 1016 CD1 PHE A 108 -4.127 5.509 -1.077 1.00 23.02 C ATOM 1017 CD2 PHE A 108 -2.907 3.431 -1.379 1.00 3.00 C ATOM 1018 CE1 PHE A 108 -3.700 5.567 0.257 1.00 54.42 C ATOM 1019 CE2 PHE A 108 -2.545 3.449 -0.026 1.00 2.30 C ATOM 1020 CZ PHE A 108 -2.920 4.528 0.787 1.00 31.31 C ATOM 0 H PHE A 108 -4.968 6.821 -4.562 1.00 61.04 H new ATOM 0 HA PHE A 108 -2.412 5.444 -4.031 1.00 60.54 H new ATOM 0 HB2 PHE A 108 -5.223 4.536 -3.403 1.00 41.14 H new ATOM 0 HB3 PHE A 108 -3.942 3.387 -3.734 1.00 41.14 H new ATOM 0 HD1 PHE A 108 -4.777 6.278 -1.468 1.00 23.02 H new ATOM 0 HD2 PHE A 108 -2.566 2.629 -2.017 1.00 3.00 H new ATOM 0 HE1 PHE A 108 -3.971 6.410 0.876 1.00 54.42 H new ATOM 0 HE2 PHE A 108 -1.977 2.631 0.391 1.00 2.30 H new ATOM 0 HZ PHE A 108 -2.609 4.559 1.821 1.00 31.31 H new ATOM 1030 N SER A 109 -2.552 4.931 -6.491 1.00 72.42 N ATOM 1031 CA SER A 109 -2.574 4.501 -7.890 1.00 41.32 C ATOM 1032 C SER A 109 -2.171 3.019 -7.976 1.00 11.41 C ATOM 1033 O SER A 109 -1.929 2.372 -6.949 1.00 55.43 O ATOM 1034 CB SER A 109 -1.695 5.413 -8.748 1.00 60.50 C ATOM 1035 OG SER A 109 -2.302 5.595 -10.013 1.00 11.22 O ATOM 0 H SER A 109 -1.623 5.181 -6.151 1.00 72.42 H new ATOM 0 HA SER A 109 -3.583 4.588 -8.292 1.00 41.32 H new ATOM 0 HB2 SER A 109 -1.560 6.376 -8.255 1.00 60.50 H new ATOM 0 HB3 SER A 109 -0.704 4.975 -8.867 1.00 60.50 H new ATOM 0 HG SER A 109 -1.741 6.180 -10.564 1.00 11.22 H new ATOM 1041 N PHE A 110 -2.148 2.453 -9.181 1.00 25.41 N ATOM 1042 CA PHE A 110 -1.787 1.058 -9.443 1.00 2.43 C ATOM 1043 C PHE A 110 -0.341 0.945 -9.938 1.00 11.25 C ATOM 1044 O PHE A 110 0.200 1.933 -10.442 1.00 31.04 O ATOM 1045 CB PHE A 110 -2.738 0.473 -10.496 1.00 20.03 C ATOM 1046 CG PHE A 110 -4.035 -0.045 -9.927 1.00 24.31 C ATOM 1047 CD1 PHE A 110 -5.040 0.855 -9.530 1.00 30.11 C ATOM 1048 CD2 PHE A 110 -4.252 -1.432 -9.819 1.00 1.51 C ATOM 1049 CE1 PHE A 110 -6.275 0.371 -9.072 1.00 14.41 C ATOM 1050 CE2 PHE A 110 -5.492 -1.906 -9.378 1.00 64.14 C ATOM 1051 CZ PHE A 110 -6.506 -1.012 -9.008 1.00 32.31 C ATOM 0 H PHE A 110 -2.387 2.967 -10.029 1.00 25.41 H new ATOM 0 HA PHE A 110 -1.874 0.499 -8.511 1.00 2.43 H new ATOM 0 HB2 PHE A 110 -2.959 1.240 -11.238 1.00 20.03 H new ATOM 0 HB3 PHE A 110 -2.231 -0.339 -11.018 1.00 20.03 H new ATOM 0 HD1 PHE A 110 -4.861 1.919 -9.578 1.00 30.11 H new ATOM 0 HD2 PHE A 110 -3.465 -2.126 -10.075 1.00 1.51 H new ATOM 0 HE1 PHE A 110 -7.047 1.062 -8.769 1.00 14.41 H new ATOM 0 HE2 PHE A 110 -5.669 -2.970 -9.322 1.00 64.14 H new ATOM 0 HZ PHE A 110 -7.463 -1.386 -8.675 1.00 32.31 H new ATOM 1061 N PRO A 111 0.280 -0.241 -9.810 1.00 5.40 N ATOM 1062 CA PRO A 111 1.649 -0.479 -10.257 1.00 3.32 C ATOM 1063 C PRO A 111 1.739 -0.480 -11.792 1.00 62.43 C ATOM 1064 O PRO A 111 0.712 -0.597 -12.467 1.00 72.41 O ATOM 1065 CB PRO A 111 2.015 -1.865 -9.709 1.00 32.02 C ATOM 1066 CG PRO A 111 0.675 -2.577 -9.577 1.00 55.30 C ATOM 1067 CD PRO A 111 -0.290 -1.451 -9.232 1.00 12.43 C ATOM 0 HA PRO A 111 2.324 0.301 -9.904 1.00 3.32 H new ATOM 0 HB2 PRO A 111 2.684 -2.397 -10.385 1.00 32.02 H new ATOM 0 HB3 PRO A 111 2.524 -1.792 -8.748 1.00 32.02 H new ATOM 0 HG2 PRO A 111 0.393 -3.078 -10.503 1.00 55.30 H new ATOM 0 HG3 PRO A 111 0.700 -3.338 -8.797 1.00 55.30 H new ATOM 0 HD2 PRO A 111 -1.281 -1.648 -9.640 1.00 12.43 H new ATOM 0 HD3 PRO A 111 -0.403 -1.352 -8.152 1.00 12.43 H new ATOM 1075 N PRO A 112 2.948 -0.360 -12.364 1.00 54.40 N ATOM 1076 CA PRO A 112 3.120 -0.381 -13.804 1.00 30.31 C ATOM 1077 C PRO A 112 2.838 -1.800 -14.287 1.00 30.21 C ATOM 1078 O PRO A 112 3.062 -2.770 -13.559 1.00 22.42 O ATOM 1079 CB PRO A 112 4.571 0.028 -14.054 1.00 23.34 C ATOM 1080 CG PRO A 112 5.287 -0.423 -12.786 1.00 31.21 C ATOM 1081 CD PRO A 112 4.232 -0.212 -11.700 1.00 14.40 C ATOM 0 HA PRO A 112 2.449 0.293 -14.337 1.00 30.31 H new ATOM 0 HB2 PRO A 112 4.979 -0.458 -14.940 1.00 23.34 H new ATOM 0 HB3 PRO A 112 4.665 1.103 -14.208 1.00 23.34 H new ATOM 0 HG2 PRO A 112 5.599 -1.466 -12.848 1.00 31.21 H new ATOM 0 HG3 PRO A 112 6.184 0.167 -12.597 1.00 31.21 H new ATOM 0 HD2 PRO A 112 4.344 -0.942 -10.898 1.00 14.40 H new ATOM 0 HD3 PRO A 112 4.327 0.775 -11.248 1.00 14.40 H new ATOM 1089 N GLY A 113 2.416 -1.939 -15.536 1.00 62.15 N ATOM 1090 CA GLY A 113 2.100 -3.234 -16.114 1.00 72.42 C ATOM 1091 C GLY A 113 0.625 -3.575 -15.913 1.00 14.43 C ATOM 1092 O GLY A 113 0.127 -4.487 -16.576 1.00 70.43 O ATOM 0 H GLY A 113 2.284 -1.156 -16.176 1.00 62.15 H new ATOM 0 HA2 GLY A 113 2.334 -3.229 -17.178 1.00 72.42 H new ATOM 0 HA3 GLY A 113 2.721 -4.003 -15.655 1.00 72.42 H new ATOM 1096 N PHE A 114 -0.071 -2.864 -15.016 1.00 62.01 N ATOM 1097 CA PHE A 114 -1.478 -3.084 -14.751 1.00 12.31 C ATOM 1098 C PHE A 114 -2.299 -2.579 -15.941 1.00 72.04 C ATOM 1099 O PHE A 114 -3.221 -3.267 -16.374 1.00 75.01 O ATOM 1100 CB PHE A 114 -1.873 -2.390 -13.441 1.00 51.40 C ATOM 1101 CG PHE A 114 -3.314 -2.642 -13.050 1.00 2.54 C ATOM 1102 CD1 PHE A 114 -3.702 -3.922 -12.611 1.00 22.11 C ATOM 1103 CD2 PHE A 114 -4.266 -1.608 -13.128 1.00 33.41 C ATOM 1104 CE1 PHE A 114 -5.038 -4.178 -12.264 1.00 43.20 C ATOM 1105 CE2 PHE A 114 -5.599 -1.862 -12.760 1.00 43.41 C ATOM 1106 CZ PHE A 114 -5.987 -3.146 -12.341 1.00 4.12 C ATOM 0 H PHE A 114 0.340 -2.117 -14.456 1.00 62.01 H new ATOM 0 HA PHE A 114 -1.681 -4.148 -14.630 1.00 12.31 H new ATOM 0 HB2 PHE A 114 -1.219 -2.737 -12.641 1.00 51.40 H new ATOM 0 HB3 PHE A 114 -1.712 -1.317 -13.542 1.00 51.40 H new ATOM 0 HD1 PHE A 114 -2.968 -4.711 -12.541 1.00 22.11 H new ATOM 0 HD2 PHE A 114 -3.974 -0.625 -13.468 1.00 33.41 H new ATOM 0 HE1 PHE A 114 -5.335 -5.164 -11.939 1.00 43.20 H new ATOM 0 HE2 PHE A 114 -6.328 -1.066 -12.800 1.00 43.41 H new ATOM 0 HZ PHE A 114 -7.016 -3.339 -12.078 1.00 4.12 H new ATOM 1116 N GLU A 115 -1.980 -1.394 -16.473 1.00 32.33 N ATOM 1117 CA GLU A 115 -2.666 -0.783 -17.614 1.00 32.44 C ATOM 1118 C GLU A 115 -2.456 -1.601 -18.885 1.00 13.41 C ATOM 1119 O GLU A 115 -1.375 -2.203 -19.066 1.00 24.43 O ATOM 1120 CB GLU A 115 -2.187 0.662 -17.830 1.00 15.45 C ATOM 1121 CG GLU A 115 -2.635 1.673 -16.758 1.00 75.42 C ATOM 1122 CD GLU A 115 -2.051 1.490 -15.353 1.00 34.14 C ATOM 1123 OE1 GLU A 115 -0.829 1.196 -15.241 1.00 40.50 O ATOM 1124 OE2 GLU A 115 -2.770 1.740 -14.360 1.00 61.23 O ATOM 0 H GLU A 115 -1.218 -0.820 -16.112 1.00 32.33 H new ATOM 0 HA GLU A 115 -3.732 -0.767 -17.388 1.00 32.44 H new ATOM 0 HB2 GLU A 115 -1.098 0.663 -17.874 1.00 15.45 H new ATOM 0 HB3 GLU A 115 -2.545 1.004 -18.801 1.00 15.45 H new ATOM 0 HG2 GLU A 115 -2.378 2.674 -17.106 1.00 75.42 H new ATOM 0 HG3 GLU A 115 -3.722 1.631 -16.683 1.00 75.42 H new