USER MOD reduce.3.24.130724 H: found=0, std=0, add=291, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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 Single : A 5 GLN : amide:sc= -0.379 K(o=-0.38,f=-3.4!) USER MOD Single : A 8 THR OG1 : rot 92:sc= 0.193 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.0018 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.483 K(o=-0.48,f=-4.1!) USER MOD Single : A 18 ASN : amide:sc= -0.105 X(o=-0.1,f=-0.38) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.318 K(o=-0.32,f=-2.3!) USER MOD Single : B 5 HIS : no HE2:sc= -10.6! C(o=-11!,f=-12!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0389 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -3.215 6.634 -0.441 1.00 0.00 N ATOM 11 CA ILE A 2 -1.829 6.137 -0.652 1.00 0.00 C ATOM 12 C ILE A 2 -1.390 6.516 -2.063 1.00 0.00 C ATOM 13 O ILE A 2 -0.265 6.906 -2.302 1.00 0.00 O ATOM 14 CB ILE A 2 -1.808 4.614 -0.485 1.00 0.00 C ATOM 15 CG1 ILE A 2 -0.351 4.138 -0.296 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.445 3.957 -1.715 1.00 0.00 C ATOM 17 CD1 ILE A 2 0.225 3.584 -1.606 1.00 0.00 C ATOM 0 HA ILE A 2 -1.149 6.581 0.075 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.382 4.327 0.396 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.263 4.968 0.052 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.314 3.368 0.475 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -2.431 2.873 -1.597 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.476 4.297 -1.817 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.882 4.233 -2.607 1.00 0.00 H new ATOM 0 HD11 ILE A 2 1.252 3.257 -1.442 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -0.377 2.738 -1.939 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.210 4.363 -2.368 1.00 0.00 H new ATOM 29 N VAL A 3 -2.288 6.407 -2.996 1.00 0.00 N ATOM 30 CA VAL A 3 -1.966 6.758 -4.401 1.00 0.00 C ATOM 31 C VAL A 3 -1.376 8.169 -4.465 1.00 0.00 C ATOM 32 O VAL A 3 -0.608 8.490 -5.350 1.00 0.00 O ATOM 33 CB VAL A 3 -3.251 6.706 -5.223 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.905 6.772 -6.706 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.991 5.398 -4.927 1.00 0.00 C ATOM 0 H VAL A 3 -3.244 6.085 -2.842 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.236 6.053 -4.798 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.888 7.551 -4.961 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.821 6.735 -7.295 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.376 7.702 -6.915 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.270 5.926 -6.969 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.909 5.359 -5.513 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.356 4.553 -5.191 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.236 5.350 -3.866 1.00 0.00 H new ATOM 45 N GLU A 4 -1.730 9.017 -3.537 1.00 0.00 N ATOM 46 CA GLU A 4 -1.191 10.408 -3.555 1.00 0.00 C ATOM 47 C GLU A 4 -0.119 10.562 -2.473 1.00 0.00 C ATOM 48 O GLU A 4 0.872 11.239 -2.662 1.00 0.00 O ATOM 49 CB GLU A 4 -2.329 11.397 -3.290 1.00 0.00 C ATOM 50 CG GLU A 4 -1.762 12.813 -3.157 1.00 0.00 C ATOM 51 CD GLU A 4 -2.000 13.582 -4.458 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.478 12.976 -5.401 1.00 0.00 O ATOM 53 OE2 GLU A 4 -1.699 14.764 -4.487 1.00 0.00 O ATOM 0 H GLU A 4 -2.368 8.808 -2.769 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.749 10.611 -4.530 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.053 11.360 -4.104 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.859 11.120 -2.379 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -2.238 13.330 -2.324 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.695 12.770 -2.937 1.00 0.00 H new ATOM 60 N GLN A 5 -0.309 9.946 -1.339 1.00 0.00 N ATOM 61 CA GLN A 5 0.705 10.070 -0.254 1.00 0.00 C ATOM 62 C GLN A 5 1.903 9.173 -0.569 1.00 0.00 C ATOM 63 O GLN A 5 3.037 9.523 -0.310 1.00 0.00 O ATOM 64 CB GLN A 5 0.085 9.650 1.080 1.00 0.00 C ATOM 65 CG GLN A 5 0.588 10.575 2.190 1.00 0.00 C ATOM 66 CD GLN A 5 0.859 9.757 3.456 1.00 0.00 C ATOM 67 OE1 GLN A 5 0.959 8.549 3.401 1.00 0.00 O ATOM 68 NE2 GLN A 5 0.982 10.371 4.601 1.00 0.00 N ATOM 0 H GLN A 5 -1.118 9.365 -1.117 1.00 0.00 H new ATOM 0 HA GLN A 5 1.037 11.106 -0.186 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -1.002 9.696 1.018 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.348 8.617 1.306 1.00 0.00 H new ATOM 0 HG2 GLN A 5 1.499 11.082 1.870 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.152 11.349 2.396 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.898 11.386 4.647 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.162 9.835 5.450 1.00 0.00 H new ATOM 77 N CYS A 6 1.662 8.019 -1.128 1.00 0.00 N ATOM 78 CA CYS A 6 2.790 7.105 -1.460 1.00 0.00 C ATOM 79 C CYS A 6 3.377 7.498 -2.816 1.00 0.00 C ATOM 80 O CYS A 6 4.523 7.219 -3.112 1.00 0.00 O ATOM 81 CB CYS A 6 2.275 5.670 -1.528 1.00 0.00 C ATOM 82 SG CYS A 6 2.928 4.726 -0.130 1.00 0.00 S ATOM 0 H CYS A 6 0.734 7.670 -1.369 1.00 0.00 H new ATOM 0 HA CYS A 6 3.560 7.180 -0.692 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.185 5.662 -1.508 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.580 5.207 -2.467 1.00 0.00 H new ATOM 87 N CYS A 7 2.601 8.141 -3.645 1.00 0.00 N ATOM 88 CA CYS A 7 3.120 8.550 -4.978 1.00 0.00 C ATOM 89 C CYS A 7 3.832 9.897 -4.850 1.00 0.00 C ATOM 90 O CYS A 7 4.798 10.166 -5.534 1.00 0.00 O ATOM 91 CB CYS A 7 1.957 8.673 -5.966 1.00 0.00 C ATOM 92 SG CYS A 7 2.592 9.117 -7.604 1.00 0.00 S ATOM 0 H CYS A 7 1.633 8.400 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 7 3.822 7.800 -5.343 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.412 7.731 -6.020 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.252 9.430 -5.621 1.00 0.00 H new ATOM 97 N THR A 8 3.369 10.742 -3.969 1.00 0.00 N ATOM 98 CA THR A 8 4.029 12.066 -3.792 1.00 0.00 C ATOM 99 C THR A 8 5.106 11.943 -2.713 1.00 0.00 C ATOM 100 O THR A 8 5.972 12.785 -2.583 1.00 0.00 O ATOM 101 CB THR A 8 2.992 13.107 -3.364 1.00 0.00 C ATOM 102 OG1 THR A 8 2.028 13.265 -4.397 1.00 0.00 O ATOM 103 CG2 THR A 8 3.689 14.443 -3.103 1.00 0.00 C ATOM 0 H THR A 8 2.564 10.573 -3.366 1.00 0.00 H new ATOM 0 HA THR A 8 4.481 12.380 -4.733 1.00 0.00 H new ATOM 0 HB THR A 8 2.495 12.775 -2.452 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.280 12.651 -4.243 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.951 15.185 -2.798 1.00 0.00 H new ATOM 0 HG22 THR A 8 4.428 14.319 -2.311 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.186 14.778 -4.013 1.00 0.00 H new ATOM 111 N SER A 9 5.059 10.891 -1.941 1.00 0.00 N ATOM 112 CA SER A 9 6.077 10.699 -0.873 1.00 0.00 C ATOM 113 C SER A 9 6.645 9.282 -0.974 1.00 0.00 C ATOM 114 O SER A 9 6.108 8.436 -1.661 1.00 0.00 O ATOM 115 CB SER A 9 5.427 10.894 0.497 1.00 0.00 C ATOM 116 OG SER A 9 6.411 11.326 1.428 1.00 0.00 O ATOM 0 H SER A 9 4.356 10.155 -2.006 1.00 0.00 H new ATOM 0 HA SER A 9 6.879 11.427 -0.995 1.00 0.00 H new ATOM 0 HB2 SER A 9 4.625 11.630 0.430 1.00 0.00 H new ATOM 0 HB3 SER A 9 4.976 9.961 0.834 1.00 0.00 H new ATOM 0 HG SER A 9 5.996 11.453 2.307 1.00 0.00 H new ATOM 122 N ILE A 10 7.729 9.014 -0.301 1.00 0.00 N ATOM 123 CA ILE A 10 8.331 7.654 -0.367 1.00 0.00 C ATOM 124 C ILE A 10 7.784 6.796 0.776 1.00 0.00 C ATOM 125 O ILE A 10 7.575 7.268 1.876 1.00 0.00 O ATOM 126 CB ILE A 10 9.849 7.778 -0.243 1.00 0.00 C ATOM 127 CG1 ILE A 10 10.379 8.539 -1.476 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.460 6.374 -0.163 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.719 7.961 -1.950 1.00 0.00 C ATOM 0 H ILE A 10 8.224 9.679 0.293 1.00 0.00 H new ATOM 0 HA ILE A 10 8.079 7.182 -1.316 1.00 0.00 H new ATOM 0 HB ILE A 10 10.123 8.326 0.659 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.649 8.482 -2.284 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.501 9.594 -1.231 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.543 6.453 -0.074 1.00 0.00 H new ATOM 0 HG22 ILE A 10 10.062 5.853 0.708 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.210 5.816 -1.065 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.068 8.517 -2.820 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.454 8.042 -1.149 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.589 6.913 -2.218 1.00 0.00 H new ATOM 141 N CYS A 11 7.544 5.537 0.524 1.00 0.00 N ATOM 142 CA CYS A 11 7.004 4.656 1.603 1.00 0.00 C ATOM 143 C CYS A 11 7.827 3.372 1.669 1.00 0.00 C ATOM 144 O CYS A 11 8.392 2.931 0.688 1.00 0.00 O ATOM 145 CB CYS A 11 5.534 4.290 1.335 1.00 0.00 C ATOM 146 SG CYS A 11 4.902 5.147 -0.133 1.00 0.00 S ATOM 0 H CYS A 11 7.697 5.082 -0.376 1.00 0.00 H new ATOM 0 HA CYS A 11 7.065 5.197 2.547 1.00 0.00 H new ATOM 0 HB2 CYS A 11 5.444 3.212 1.197 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.927 4.552 2.202 1.00 0.00 H new ATOM 151 N SER A 12 7.898 2.767 2.823 1.00 0.00 N ATOM 152 CA SER A 12 8.683 1.510 2.957 1.00 0.00 C ATOM 153 C SER A 12 7.744 0.299 2.945 1.00 0.00 C ATOM 154 O SER A 12 6.569 0.401 3.255 1.00 0.00 O ATOM 155 CB SER A 12 9.463 1.536 4.272 1.00 0.00 C ATOM 156 OG SER A 12 8.587 1.898 5.331 1.00 0.00 O ATOM 0 H SER A 12 7.446 3.090 3.678 1.00 0.00 H new ATOM 0 HA SER A 12 9.376 1.431 2.119 1.00 0.00 H new ATOM 0 HB2 SER A 12 9.903 0.558 4.467 1.00 0.00 H new ATOM 0 HB3 SER A 12 10.286 2.248 4.206 1.00 0.00 H new ATOM 0 HG SER A 12 9.084 1.914 6.176 1.00 0.00 H new ATOM 162 N LEU A 13 8.263 -0.844 2.577 1.00 0.00 N ATOM 163 CA LEU A 13 7.439 -2.081 2.530 1.00 0.00 C ATOM 164 C LEU A 13 6.417 -2.091 3.664 1.00 0.00 C ATOM 165 O LEU A 13 5.284 -2.491 3.486 1.00 0.00 O ATOM 166 CB LEU A 13 8.343 -3.302 2.656 1.00 0.00 C ATOM 167 CG LEU A 13 7.489 -4.567 2.598 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.631 -5.214 1.219 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.961 -5.543 3.672 1.00 0.00 C ATOM 0 H LEU A 13 9.238 -0.971 2.304 1.00 0.00 H new ATOM 0 HA LEU A 13 6.909 -2.108 1.578 1.00 0.00 H new ATOM 0 HB2 LEU A 13 9.079 -3.309 1.852 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.896 -3.265 3.595 1.00 0.00 H new ATOM 0 HG LEU A 13 6.444 -4.312 2.772 1.00 0.00 H new ATOM 0 HD11 LEU A 13 7.022 -6.117 1.176 1.00 0.00 H new ATOM 0 HD12 LEU A 13 7.297 -4.514 0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.675 -5.472 1.044 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.354 -6.447 3.634 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.006 -5.800 3.497 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.861 -5.080 4.654 1.00 0.00 H new ATOM 181 N TYR A 14 6.805 -1.656 4.828 1.00 0.00 N ATOM 182 CA TYR A 14 5.850 -1.642 5.969 1.00 0.00 C ATOM 183 C TYR A 14 4.502 -1.102 5.491 1.00 0.00 C ATOM 184 O TYR A 14 3.498 -1.788 5.528 1.00 0.00 O ATOM 185 CB TYR A 14 6.395 -0.742 7.080 1.00 0.00 C ATOM 186 CG TYR A 14 6.816 -1.590 8.258 1.00 0.00 C ATOM 187 CD1 TYR A 14 5.847 -2.223 9.047 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.175 -1.741 8.561 1.00 0.00 C ATOM 189 CE1 TYR A 14 6.237 -3.007 10.141 1.00 0.00 C ATOM 190 CE2 TYR A 14 8.566 -2.526 9.655 1.00 0.00 C ATOM 191 CZ TYR A 14 7.597 -3.159 10.445 1.00 0.00 C ATOM 192 OH TYR A 14 7.981 -3.932 11.522 1.00 0.00 O ATOM 0 H TYR A 14 7.741 -1.310 5.039 1.00 0.00 H new ATOM 0 HA TYR A 14 5.724 -2.654 6.353 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.244 -0.166 6.712 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.633 -0.026 7.388 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.799 -2.107 8.812 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.922 -1.253 7.952 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.490 -3.494 10.750 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.614 -2.643 9.889 1.00 0.00 H new ATOM 0 HH TYR A 14 8.959 -3.933 11.592 1.00 0.00 H new ATOM 202 N GLN A 15 4.473 0.119 5.032 1.00 0.00 N ATOM 203 CA GLN A 15 3.195 0.705 4.546 1.00 0.00 C ATOM 204 C GLN A 15 2.600 -0.211 3.479 1.00 0.00 C ATOM 205 O GLN A 15 1.406 -0.437 3.434 1.00 0.00 O ATOM 206 CB GLN A 15 3.463 2.086 3.944 1.00 0.00 C ATOM 207 CG GLN A 15 3.151 3.163 4.984 1.00 0.00 C ATOM 208 CD GLN A 15 4.416 3.973 5.276 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.492 3.620 4.836 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.331 5.052 6.005 1.00 0.00 N ATOM 0 H GLN A 15 5.283 0.737 4.973 1.00 0.00 H new ATOM 0 HA GLN A 15 2.496 0.804 5.376 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.503 2.161 3.627 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.848 2.233 3.056 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.362 3.820 4.617 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.782 2.702 5.900 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.427 5.348 6.374 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.168 5.599 6.206 1.00 0.00 H new ATOM 219 N LEU A 16 3.425 -0.740 2.618 1.00 0.00 N ATOM 220 CA LEU A 16 2.905 -1.644 1.551 1.00 0.00 C ATOM 221 C LEU A 16 2.236 -2.863 2.183 1.00 0.00 C ATOM 222 O LEU A 16 1.118 -3.211 1.857 1.00 0.00 O ATOM 223 CB LEU A 16 4.058 -2.107 0.677 1.00 0.00 C ATOM 224 CG LEU A 16 4.538 -0.931 -0.167 1.00 0.00 C ATOM 225 CD1 LEU A 16 5.964 -0.574 0.215 1.00 0.00 C ATOM 226 CD2 LEU A 16 4.505 -1.319 -1.636 1.00 0.00 C ATOM 0 H LEU A 16 4.433 -0.587 2.606 1.00 0.00 H new ATOM 0 HA LEU A 16 2.176 -1.103 0.948 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.872 -2.485 1.295 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.739 -2.927 0.034 1.00 0.00 H new ATOM 0 HG LEU A 16 3.886 -0.075 0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 16 6.303 0.267 -0.390 1.00 0.00 H new ATOM 0 HD12 LEU A 16 6.000 -0.300 1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 16 6.613 -1.432 0.040 1.00 0.00 H new ATOM 0 HD21 LEU A 16 4.848 -0.480 -2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 16 5.158 -2.176 -1.801 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.486 -1.580 -1.921 1.00 0.00 H new ATOM 238 N GLU A 17 2.918 -3.521 3.080 1.00 0.00 N ATOM 239 CA GLU A 17 2.334 -4.727 3.732 1.00 0.00 C ATOM 240 C GLU A 17 1.001 -4.378 4.405 1.00 0.00 C ATOM 241 O GLU A 17 0.241 -5.251 4.778 1.00 0.00 O ATOM 242 CB GLU A 17 3.310 -5.257 4.784 1.00 0.00 C ATOM 243 CG GLU A 17 4.375 -6.119 4.105 1.00 0.00 C ATOM 244 CD GLU A 17 3.959 -7.589 4.166 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.847 -7.887 3.763 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.759 -8.393 4.614 1.00 0.00 O ATOM 0 H GLU A 17 3.858 -3.274 3.390 1.00 0.00 H new ATOM 0 HA GLU A 17 2.157 -5.488 2.972 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.781 -4.426 5.310 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.774 -5.844 5.530 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.501 -5.809 3.068 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.337 -5.982 4.598 1.00 0.00 H new ATOM 253 N ASN A 18 0.710 -3.117 4.572 1.00 0.00 N ATOM 254 CA ASN A 18 -0.572 -2.732 5.230 1.00 0.00 C ATOM 255 C ASN A 18 -1.686 -2.631 4.185 1.00 0.00 C ATOM 256 O ASN A 18 -2.830 -2.380 4.509 1.00 0.00 O ATOM 257 CB ASN A 18 -0.400 -1.380 5.922 1.00 0.00 C ATOM 258 CG ASN A 18 -0.563 -1.557 7.432 1.00 0.00 C ATOM 259 OD1 ASN A 18 -1.458 -2.245 7.882 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.271 -0.962 8.240 1.00 0.00 N ATOM 0 H ASN A 18 1.302 -2.338 4.283 1.00 0.00 H new ATOM 0 HA ASN A 18 -0.840 -3.491 5.965 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.583 -0.967 5.697 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.137 -0.671 5.546 1.00 0.00 H new ATOM 0 HD21 ASN A 18 0.172 -1.074 9.249 1.00 0.00 H new ATOM 0 HD22 ASN A 18 1.022 -0.384 7.863 1.00 0.00 H new ATOM 267 N TYR A 19 -1.367 -2.827 2.937 1.00 0.00 N ATOM 268 CA TYR A 19 -2.416 -2.743 1.882 1.00 0.00 C ATOM 269 C TYR A 19 -2.453 -4.056 1.100 1.00 0.00 C ATOM 270 O TYR A 19 -2.387 -4.071 -0.113 1.00 0.00 O ATOM 271 CB TYR A 19 -2.095 -1.584 0.933 1.00 0.00 C ATOM 272 CG TYR A 19 -1.960 -0.310 1.732 1.00 0.00 C ATOM 273 CD1 TYR A 19 -3.087 0.255 2.343 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.708 0.303 1.867 1.00 0.00 C ATOM 275 CE1 TYR A 19 -2.962 1.435 3.088 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.582 1.482 2.615 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.710 2.049 3.225 1.00 0.00 C ATOM 278 OH TYR A 19 -1.587 3.209 3.962 1.00 0.00 O ATOM 0 H TYR A 19 -0.428 -3.041 2.601 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.388 -2.570 2.344 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.171 -1.787 0.391 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.884 -1.479 0.189 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.052 -0.219 2.240 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.160 -0.132 1.395 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.831 1.872 3.557 1.00 0.00 H new ATOM 0 HE2 TYR A 19 0.384 1.953 2.721 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.652 3.502 3.957 1.00 0.00 H new ATOM 288 N CYS A 20 -2.557 -5.161 1.786 1.00 0.00 N ATOM 289 CA CYS A 20 -2.597 -6.474 1.083 1.00 0.00 C ATOM 290 C CYS A 20 -2.934 -7.581 2.084 1.00 0.00 C ATOM 291 O CYS A 20 -2.768 -7.423 3.278 1.00 0.00 O ATOM 292 CB CYS A 20 -1.230 -6.753 0.455 1.00 0.00 C ATOM 293 SG CYS A 20 -1.209 -8.433 -0.217 1.00 0.00 S ATOM 0 H CYS A 20 -2.616 -5.211 2.803 1.00 0.00 H new ATOM 0 HA CYS A 20 -3.359 -6.447 0.304 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.026 -6.031 -0.336 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -0.444 -6.638 1.202 1.00 0.00 H new ATOM 298 N ASN A 21 -3.405 -8.701 1.609 1.00 0.00 N ATOM 299 CA ASN A 21 -3.750 -9.816 2.535 1.00 0.00 C ATOM 300 C ASN A 21 -2.465 -10.480 3.036 1.00 0.00 C ATOM 301 O ASN A 21 -2.563 -11.352 3.883 1.00 0.00 O ATOM 302 CB ASN A 21 -4.603 -10.850 1.797 1.00 0.00 C ATOM 303 CG ASN A 21 -5.849 -11.164 2.625 1.00 0.00 C ATOM 304 OD1 ASN A 21 -5.887 -10.898 3.810 1.00 0.00 O ATOM 305 ND2 ASN A 21 -6.880 -11.719 2.050 1.00 0.00 N ATOM 306 OXT ASN A 21 -1.405 -10.105 2.562 1.00 0.00 O ATOM 0 H ASN A 21 -3.566 -8.892 0.620 1.00 0.00 H new ATOM 0 HA ASN A 21 -4.311 -9.422 3.383 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -4.891 -10.468 0.817 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.026 -11.759 1.628 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -7.716 -11.929 2.595 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.850 -11.943 1.055 1.00 0.00 H new ATOM 383 N HIS B 5 9.588 4.901 -4.480 1.00 0.00 N ATOM 384 CA HIS B 5 8.361 5.709 -4.735 1.00 0.00 C ATOM 385 C HIS B 5 7.271 4.806 -5.320 1.00 0.00 C ATOM 386 O HIS B 5 7.481 4.119 -6.301 1.00 0.00 O ATOM 387 CB HIS B 5 8.685 6.821 -5.737 1.00 0.00 C ATOM 388 CG HIS B 5 9.235 8.016 -5.008 1.00 0.00 C ATOM 389 ND1 HIS B 5 8.424 9.069 -4.639 1.00 0.00 N ATOM 390 CD2 HIS B 5 10.507 8.317 -4.603 1.00 0.00 C ATOM 391 CE1 HIS B 5 9.213 9.966 -4.030 1.00 0.00 C ATOM 392 NE2 HIS B 5 10.495 9.549 -3.984 1.00 0.00 N ATOM 0 HA HIS B 5 8.012 6.147 -3.800 1.00 0.00 H new ATOM 0 HB2 HIS B 5 9.410 6.464 -6.469 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.787 7.101 -6.288 1.00 0.00 H new ATOM 0 HD1 HIS B 5 7.420 9.150 -4.798 1.00 0.00 H new ATOM 0 HD2 HIS B 5 11.377 7.693 -4.745 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.865 10.906 -3.626 1.00 0.00 H new ATOM 400 N LEU B 6 6.107 4.800 -4.729 1.00 0.00 N ATOM 401 CA LEU B 6 5.010 3.939 -5.254 1.00 0.00 C ATOM 402 C LEU B 6 4.030 4.793 -6.068 1.00 0.00 C ATOM 403 O LEU B 6 3.095 5.357 -5.536 1.00 0.00 O ATOM 404 CB LEU B 6 4.275 3.286 -4.082 1.00 0.00 C ATOM 405 CG LEU B 6 5.268 3.005 -2.952 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.553 2.276 -1.813 1.00 0.00 C ATOM 407 CD2 LEU B 6 6.404 2.128 -3.479 1.00 0.00 C ATOM 0 H LEU B 6 5.869 5.354 -3.906 1.00 0.00 H new ATOM 0 HA LEU B 6 5.429 3.165 -5.897 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.479 3.941 -3.727 1.00 0.00 H new ATOM 0 HB3 LEU B 6 3.803 2.358 -4.406 1.00 0.00 H new ATOM 0 HG LEU B 6 5.674 3.947 -2.584 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.260 2.076 -1.008 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.741 2.898 -1.436 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.147 1.334 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU B 6 7.112 1.927 -2.675 1.00 0.00 H new ATOM 0 HD22 LEU B 6 5.996 1.186 -3.847 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.915 2.644 -4.292 1.00 0.00 H new ATOM 419 N CYS B 7 4.241 4.899 -7.353 1.00 0.00 N ATOM 420 CA CYS B 7 3.326 5.725 -8.195 1.00 0.00 C ATOM 421 C CYS B 7 2.659 4.861 -9.275 1.00 0.00 C ATOM 422 O CYS B 7 3.319 4.212 -10.062 1.00 0.00 O ATOM 423 CB CYS B 7 4.125 6.836 -8.880 1.00 0.00 C ATOM 424 SG CYS B 7 4.389 8.201 -7.720 1.00 0.00 S ATOM 0 H CYS B 7 5.006 4.450 -7.856 1.00 0.00 H new ATOM 0 HA CYS B 7 2.557 6.153 -7.551 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.084 6.448 -9.225 1.00 0.00 H new ATOM 0 HB3 CYS B 7 3.590 7.192 -9.760 1.00 0.00 H new ATOM 429 N GLY B 8 1.354 4.879 -9.328 1.00 0.00 N ATOM 430 CA GLY B 8 0.609 4.096 -10.363 1.00 0.00 C ATOM 431 C GLY B 8 1.303 2.764 -10.664 1.00 0.00 C ATOM 432 O GLY B 8 1.495 1.942 -9.792 1.00 0.00 O ATOM 0 H GLY B 8 0.762 5.410 -8.690 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.408 3.908 -10.017 1.00 0.00 H new ATOM 0 HA3 GLY B 8 0.531 4.682 -11.279 1.00 0.00 H new ATOM 436 N SER B 9 1.662 2.549 -11.906 1.00 0.00 N ATOM 437 CA SER B 9 2.331 1.270 -12.301 1.00 0.00 C ATOM 438 C SER B 9 3.273 0.812 -11.190 1.00 0.00 C ATOM 439 O SER B 9 3.121 -0.257 -10.634 1.00 0.00 O ATOM 440 CB SER B 9 3.133 1.490 -13.584 1.00 0.00 C ATOM 441 OG SER B 9 3.399 2.878 -13.737 1.00 0.00 O ATOM 0 H SER B 9 1.519 3.210 -12.669 1.00 0.00 H new ATOM 0 HA SER B 9 1.572 0.506 -12.468 1.00 0.00 H new ATOM 0 HB2 SER B 9 4.068 0.931 -13.543 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.576 1.117 -14.444 1.00 0.00 H new ATOM 0 HG SER B 9 3.915 3.024 -14.558 1.00 0.00 H new ATOM 447 N ASP B 10 4.237 1.619 -10.852 1.00 0.00 N ATOM 448 CA ASP B 10 5.176 1.237 -9.767 1.00 0.00 C ATOM 449 C ASP B 10 4.360 0.809 -8.556 1.00 0.00 C ATOM 450 O ASP B 10 4.601 -0.216 -7.953 1.00 0.00 O ATOM 451 CB ASP B 10 6.017 2.449 -9.388 1.00 0.00 C ATOM 452 CG ASP B 10 6.800 2.934 -10.610 1.00 0.00 C ATOM 453 OD1 ASP B 10 6.168 3.353 -11.567 1.00 0.00 O ATOM 454 OD2 ASP B 10 8.017 2.877 -10.570 1.00 0.00 O ATOM 0 H ASP B 10 4.414 2.527 -11.281 1.00 0.00 H new ATOM 0 HA ASP B 10 5.824 0.425 -10.097 1.00 0.00 H new ATOM 0 HB2 ASP B 10 5.375 3.247 -9.015 1.00 0.00 H new ATOM 0 HB3 ASP B 10 6.704 2.190 -8.583 1.00 0.00 H new ATOM 459 N LEU B 11 3.390 1.599 -8.204 1.00 0.00 N ATOM 460 CA LEU B 11 2.536 1.265 -7.038 1.00 0.00 C ATOM 461 C LEU B 11 2.185 -0.219 -7.094 1.00 0.00 C ATOM 462 O LEU B 11 2.452 -0.966 -6.173 1.00 0.00 O ATOM 463 CB LEU B 11 1.264 2.107 -7.123 1.00 0.00 C ATOM 464 CG LEU B 11 0.474 2.084 -5.806 1.00 0.00 C ATOM 465 CD1 LEU B 11 1.411 2.016 -4.596 1.00 0.00 C ATOM 466 CD2 LEU B 11 -0.344 3.368 -5.723 1.00 0.00 C ATOM 0 H LEU B 11 3.151 2.469 -8.679 1.00 0.00 H new ATOM 0 HA LEU B 11 3.055 1.474 -6.102 1.00 0.00 H new ATOM 0 HB2 LEU B 11 1.525 3.136 -7.372 1.00 0.00 H new ATOM 0 HB3 LEU B 11 0.635 1.734 -7.931 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.166 1.202 -5.792 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.821 2.001 -3.679 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.015 1.110 -4.654 1.00 0.00 H new ATOM 0 HD13 LEU B 11 2.065 2.888 -4.593 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.915 3.376 -4.795 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.325 4.228 -5.745 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.028 3.419 -6.570 1.00 0.00 H new ATOM 478 N ALA B 12 1.603 -0.659 -8.176 1.00 0.00 N ATOM 479 CA ALA B 12 1.259 -2.097 -8.291 1.00 0.00 C ATOM 480 C ALA B 12 2.554 -2.896 -8.400 1.00 0.00 C ATOM 481 O ALA B 12 2.796 -3.800 -7.632 1.00 0.00 O ATOM 482 CB ALA B 12 0.409 -2.337 -9.539 1.00 0.00 C ATOM 0 H ALA B 12 1.353 -0.084 -8.981 1.00 0.00 H new ATOM 0 HA ALA B 12 0.691 -2.410 -7.415 1.00 0.00 H new ATOM 0 HB1 ALA B 12 0.162 -3.396 -9.613 1.00 0.00 H new ATOM 0 HB2 ALA B 12 -0.510 -1.754 -9.471 1.00 0.00 H new ATOM 0 HB3 ALA B 12 0.968 -2.032 -10.424 1.00 0.00 H new ATOM 488 N GLU B 13 3.398 -2.558 -9.340 1.00 0.00 N ATOM 489 CA GLU B 13 4.681 -3.299 -9.482 1.00 0.00 C ATOM 490 C GLU B 13 5.329 -3.431 -8.107 1.00 0.00 C ATOM 491 O GLU B 13 5.991 -4.407 -7.812 1.00 0.00 O ATOM 492 CB GLU B 13 5.615 -2.536 -10.422 1.00 0.00 C ATOM 493 CG GLU B 13 5.096 -2.650 -11.857 1.00 0.00 C ATOM 494 CD GLU B 13 6.039 -3.537 -12.672 1.00 0.00 C ATOM 495 OE1 GLU B 13 7.021 -3.017 -13.176 1.00 0.00 O ATOM 496 OE2 GLU B 13 5.763 -4.720 -12.779 1.00 0.00 O ATOM 0 H GLU B 13 3.253 -1.804 -10.011 1.00 0.00 H new ATOM 0 HA GLU B 13 4.492 -4.289 -9.897 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.671 -1.488 -10.126 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.625 -2.940 -10.356 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.091 -3.072 -11.859 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.028 -1.661 -12.310 1.00 0.00 H new ATOM 503 N ALA B 14 5.131 -2.464 -7.253 1.00 0.00 N ATOM 504 CA ALA B 14 5.724 -2.549 -5.891 1.00 0.00 C ATOM 505 C ALA B 14 4.927 -3.569 -5.085 1.00 0.00 C ATOM 506 O ALA B 14 5.471 -4.525 -4.569 1.00 0.00 O ATOM 507 CB ALA B 14 5.651 -1.180 -5.212 1.00 0.00 C ATOM 0 H ALA B 14 4.586 -1.622 -7.440 1.00 0.00 H new ATOM 0 HA ALA B 14 6.769 -2.854 -5.952 1.00 0.00 H new ATOM 0 HB1 ALA B 14 6.086 -1.245 -4.215 1.00 0.00 H new ATOM 0 HB2 ALA B 14 6.205 -0.451 -5.803 1.00 0.00 H new ATOM 0 HB3 ALA B 14 4.610 -0.868 -5.134 1.00 0.00 H new ATOM 513 N LEU B 15 3.636 -3.393 -4.991 1.00 0.00 N ATOM 514 CA LEU B 15 2.819 -4.381 -4.237 1.00 0.00 C ATOM 515 C LEU B 15 2.942 -5.731 -4.952 1.00 0.00 C ATOM 516 O LEU B 15 2.764 -6.784 -4.373 1.00 0.00 O ATOM 517 CB LEU B 15 1.350 -3.946 -4.234 1.00 0.00 C ATOM 518 CG LEU B 15 1.159 -2.753 -3.295 1.00 0.00 C ATOM 519 CD1 LEU B 15 -0.260 -2.204 -3.453 1.00 0.00 C ATOM 520 CD2 LEU B 15 1.364 -3.201 -1.850 1.00 0.00 C ATOM 0 H LEU B 15 3.118 -2.615 -5.400 1.00 0.00 H new ATOM 0 HA LEU B 15 3.168 -4.452 -3.207 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.040 -3.678 -5.244 1.00 0.00 H new ATOM 0 HB3 LEU B 15 0.717 -4.775 -3.916 1.00 0.00 H new ATOM 0 HG LEU B 15 1.884 -1.978 -3.544 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -0.398 -1.354 -2.785 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.414 -1.884 -4.484 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.981 -2.982 -3.203 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.228 -2.350 -1.182 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.638 -3.976 -1.603 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.373 -3.597 -1.731 1.00 0.00 H new ATOM 532 N TYR B 16 3.250 -5.686 -6.221 1.00 0.00 N ATOM 533 CA TYR B 16 3.403 -6.931 -7.027 1.00 0.00 C ATOM 534 C TYR B 16 4.619 -7.707 -6.535 1.00 0.00 C ATOM 535 O TYR B 16 4.634 -8.922 -6.508 1.00 0.00 O ATOM 536 CB TYR B 16 3.646 -6.541 -8.487 1.00 0.00 C ATOM 537 CG TYR B 16 2.740 -7.326 -9.396 1.00 0.00 C ATOM 538 CD1 TYR B 16 1.416 -7.565 -9.023 1.00 0.00 C ATOM 539 CD2 TYR B 16 3.224 -7.801 -10.621 1.00 0.00 C ATOM 540 CE1 TYR B 16 0.566 -8.284 -9.875 1.00 0.00 C ATOM 541 CE2 TYR B 16 2.378 -8.521 -11.474 1.00 0.00 C ATOM 542 CZ TYR B 16 1.048 -8.762 -11.102 1.00 0.00 C ATOM 543 OH TYR B 16 0.213 -9.470 -11.942 1.00 0.00 O ATOM 0 H TYR B 16 3.405 -4.823 -6.742 1.00 0.00 H new ATOM 0 HA TYR B 16 2.505 -7.542 -6.932 1.00 0.00 H new ATOM 0 HB2 TYR B 16 3.469 -5.474 -8.619 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.687 -6.727 -8.751 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.046 -7.196 -8.078 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.248 -7.612 -10.908 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.458 -8.469 -9.587 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.750 -8.890 -12.418 1.00 0.00 H new ATOM 0 HH TYR B 16 0.704 -9.727 -12.750 1.00 0.00 H new ATOM 553 N LEU B 17 5.649 -7.002 -6.178 1.00 0.00 N ATOM 554 CA LEU B 17 6.892 -7.653 -5.721 1.00 0.00 C ATOM 555 C LEU B 17 6.838 -7.914 -4.211 1.00 0.00 C ATOM 556 O LEU B 17 7.733 -8.503 -3.639 1.00 0.00 O ATOM 557 CB LEU B 17 8.036 -6.712 -6.061 1.00 0.00 C ATOM 558 CG LEU B 17 9.361 -7.295 -5.601 1.00 0.00 C ATOM 559 CD1 LEU B 17 9.397 -8.816 -5.814 1.00 0.00 C ATOM 560 CD2 LEU B 17 10.470 -6.658 -6.421 1.00 0.00 C ATOM 0 H LEU B 17 5.679 -5.982 -6.185 1.00 0.00 H new ATOM 0 HA LEU B 17 7.027 -8.618 -6.210 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.063 -6.537 -7.137 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.873 -5.745 -5.585 1.00 0.00 H new ATOM 0 HG LEU B 17 9.490 -7.092 -4.538 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.356 -9.208 -5.476 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.594 -9.282 -5.244 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.267 -9.038 -6.873 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.432 -7.062 -6.107 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.312 -6.875 -7.477 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.462 -5.579 -6.267 1.00 0.00 H new ATOM 572 N VAL B 18 5.797 -7.483 -3.553 1.00 0.00 N ATOM 573 CA VAL B 18 5.704 -7.718 -2.086 1.00 0.00 C ATOM 574 C VAL B 18 4.674 -8.812 -1.812 1.00 0.00 C ATOM 575 O VAL B 18 4.907 -9.723 -1.042 1.00 0.00 O ATOM 576 CB VAL B 18 5.289 -6.421 -1.385 1.00 0.00 C ATOM 577 CG1 VAL B 18 5.979 -5.246 -2.065 1.00 0.00 C ATOM 578 CG2 VAL B 18 3.771 -6.230 -1.470 1.00 0.00 C ATOM 0 H VAL B 18 5.011 -6.981 -3.966 1.00 0.00 H new ATOM 0 HA VAL B 18 6.674 -8.035 -1.703 1.00 0.00 H new ATOM 0 HB VAL B 18 5.580 -6.475 -0.336 1.00 0.00 H new ATOM 0 HG11 VAL B 18 5.689 -4.318 -1.572 1.00 0.00 H new ATOM 0 HG12 VAL B 18 7.060 -5.370 -1.997 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.683 -5.207 -3.113 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.492 -5.304 -0.967 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.469 -6.180 -2.516 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.271 -7.070 -0.987 1.00 0.00 H new ATOM 588 N CYS B 19 3.532 -8.721 -2.433 1.00 0.00 N ATOM 589 CA CYS B 19 2.483 -9.745 -2.206 1.00 0.00 C ATOM 590 C CYS B 19 2.416 -10.691 -3.406 1.00 0.00 C ATOM 591 O CYS B 19 2.417 -11.897 -3.259 1.00 0.00 O ATOM 592 CB CYS B 19 1.130 -9.054 -2.027 1.00 0.00 C ATOM 593 SG CYS B 19 0.749 -8.925 -0.262 1.00 0.00 S ATOM 0 H CYS B 19 3.282 -7.980 -3.088 1.00 0.00 H new ATOM 0 HA CYS B 19 2.724 -10.317 -1.310 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.153 -8.062 -2.479 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.350 -9.619 -2.538 1.00 0.00 H new ATOM 598 N GLY B 20 2.353 -10.154 -4.593 1.00 0.00 N ATOM 599 CA GLY B 20 2.279 -11.025 -5.800 1.00 0.00 C ATOM 600 C GLY B 20 1.004 -11.866 -5.736 1.00 0.00 C ATOM 601 O GLY B 20 -0.082 -11.384 -5.988 1.00 0.00 O ATOM 0 H GLY B 20 2.350 -9.151 -4.780 1.00 0.00 H new ATOM 0 HA2 GLY B 20 2.282 -10.415 -6.704 1.00 0.00 H new ATOM 0 HA3 GLY B 20 3.154 -11.673 -5.850 1.00 0.00 H new ATOM 605 N GLU B 21 1.126 -13.120 -5.399 1.00 0.00 N ATOM 606 CA GLU B 21 -0.081 -13.989 -5.316 1.00 0.00 C ATOM 607 C GLU B 21 -0.835 -13.687 -4.021 1.00 0.00 C ATOM 608 O GLU B 21 -2.001 -14.002 -3.882 1.00 0.00 O ATOM 609 CB GLU B 21 0.345 -15.458 -5.327 1.00 0.00 C ATOM 610 CG GLU B 21 1.522 -15.656 -4.370 1.00 0.00 C ATOM 611 CD GLU B 21 1.659 -17.141 -4.031 1.00 0.00 C ATOM 612 OE1 GLU B 21 2.030 -17.897 -4.914 1.00 0.00 O ATOM 613 OE2 GLU B 21 1.392 -17.496 -2.894 1.00 0.00 O ATOM 0 H GLU B 21 2.009 -13.580 -5.178 1.00 0.00 H new ATOM 0 HA GLU B 21 -0.730 -13.794 -6.170 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -0.490 -16.092 -5.029 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.629 -15.758 -6.336 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.441 -15.290 -4.827 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.366 -15.077 -3.460 1.00 0.00 H new ATOM 620 N ARG B 22 -0.182 -13.076 -3.070 1.00 0.00 N ATOM 621 CA ARG B 22 -0.865 -12.753 -1.786 1.00 0.00 C ATOM 622 C ARG B 22 -2.129 -11.944 -2.077 1.00 0.00 C ATOM 623 O ARG B 22 -3.032 -11.868 -1.269 1.00 0.00 O ATOM 624 CB ARG B 22 0.073 -11.933 -0.899 1.00 0.00 C ATOM 625 CG ARG B 22 0.893 -12.874 -0.013 1.00 0.00 C ATOM 626 CD ARG B 22 -0.040 -13.629 0.935 1.00 0.00 C ATOM 627 NE ARG B 22 0.768 -14.299 1.993 1.00 0.00 N ATOM 628 CZ ARG B 22 0.328 -14.343 3.221 1.00 0.00 C ATOM 629 NH1 ARG B 22 0.515 -13.326 4.016 1.00 0.00 N ATOM 630 NH2 ARG B 22 -0.294 -15.405 3.654 1.00 0.00 N ATOM 0 H ARG B 22 0.794 -12.787 -3.127 1.00 0.00 H new ATOM 0 HA ARG B 22 -1.132 -13.677 -1.272 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.737 -11.327 -1.516 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.503 -11.245 -0.281 1.00 0.00 H new ATOM 0 HG2 ARG B 22 1.449 -13.579 -0.631 1.00 0.00 H new ATOM 0 HG3 ARG B 22 1.626 -12.305 0.559 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.753 -12.939 1.388 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.619 -14.368 0.381 1.00 0.00 H new ATOM 0 HE ARG B 22 1.665 -14.723 1.757 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.005 -12.498 3.678 1.00 0.00 H new ATOM 0 HH12 ARG B 22 0.172 -13.359 4.976 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -0.437 -16.201 3.033 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -0.638 -15.439 4.614 1.00 0.00 H new ATOM 644 N GLY B 23 -2.198 -11.343 -3.232 1.00 0.00 N ATOM 645 CA GLY B 23 -3.402 -10.540 -3.588 1.00 0.00 C ATOM 646 C GLY B 23 -3.449 -9.268 -2.741 1.00 0.00 C ATOM 647 O GLY B 23 -3.896 -9.279 -1.611 1.00 0.00 O ATOM 0 H GLY B 23 -1.471 -11.373 -3.947 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.377 -10.282 -4.647 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.304 -11.129 -3.425 1.00 0.00 H new ATOM 651 N PHE B 24 -3.001 -8.166 -3.281 1.00 0.00 N ATOM 652 CA PHE B 24 -3.033 -6.892 -2.508 1.00 0.00 C ATOM 653 C PHE B 24 -4.128 -5.992 -3.077 1.00 0.00 C ATOM 654 O PHE B 24 -4.312 -5.906 -4.274 1.00 0.00 O ATOM 655 CB PHE B 24 -1.677 -6.188 -2.610 1.00 0.00 C ATOM 656 CG PHE B 24 -1.260 -6.095 -4.057 1.00 0.00 C ATOM 657 CD1 PHE B 24 -1.676 -5.009 -4.839 1.00 0.00 C ATOM 658 CD2 PHE B 24 -0.453 -7.094 -4.618 1.00 0.00 C ATOM 659 CE1 PHE B 24 -1.285 -4.922 -6.180 1.00 0.00 C ATOM 660 CE2 PHE B 24 -0.062 -7.008 -5.960 1.00 0.00 C ATOM 661 CZ PHE B 24 -0.478 -5.921 -6.742 1.00 0.00 C ATOM 0 H PHE B 24 -2.615 -8.094 -4.222 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.241 -7.105 -1.459 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.741 -5.191 -2.175 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -0.927 -6.737 -2.040 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.298 -4.239 -4.407 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -0.132 -7.931 -4.015 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.605 -4.085 -6.782 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.559 -7.778 -6.392 1.00 0.00 H new ATOM 0 HZ PHE B 24 -0.177 -5.853 -7.777 1.00 0.00 H new ATOM 671 N PHE B 25 -4.868 -5.334 -2.230 1.00 0.00 N ATOM 672 CA PHE B 25 -5.961 -4.459 -2.734 1.00 0.00 C ATOM 673 C PHE B 25 -5.515 -2.996 -2.734 1.00 0.00 C ATOM 674 O PHE B 25 -5.202 -2.428 -1.706 1.00 0.00 O ATOM 675 CB PHE B 25 -7.195 -4.618 -1.843 1.00 0.00 C ATOM 676 CG PHE B 25 -6.848 -4.233 -0.425 1.00 0.00 C ATOM 677 CD1 PHE B 25 -6.321 -5.189 0.452 1.00 0.00 C ATOM 678 CD2 PHE B 25 -7.059 -2.919 0.015 1.00 0.00 C ATOM 679 CE1 PHE B 25 -6.002 -4.831 1.769 1.00 0.00 C ATOM 680 CE2 PHE B 25 -6.742 -2.561 1.331 1.00 0.00 C ATOM 681 CZ PHE B 25 -6.213 -3.517 2.209 1.00 0.00 C ATOM 0 H PHE B 25 -4.764 -5.364 -1.216 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.205 -4.752 -3.755 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -8.006 -3.991 -2.213 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.549 -5.649 -1.875 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.160 -6.202 0.114 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.466 -2.182 -0.661 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.594 -5.568 2.445 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -6.905 -1.548 1.669 1.00 0.00 H new ATOM 0 HZ PHE B 25 -5.968 -3.241 3.224 1.00 0.00 H new