USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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 5 GLN : amide:sc= 1.24 K(o=1.9,f=-0.68) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.617 K(o=1.9,f=-1.8) USER MOD Set 2.1: A 8 THR OG1 : rot -98:sc= 1.23 USER MOD Set 2.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00872 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= 0.922 K(o=0.92,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0131 USER MOD Single : B 4 GLN : amide:sc= -0.0742 X(o=-0.074,f=-0.51) USER MOD Single : B 5 HIS : no HD1:sc= -0.243 X(o=-0.24,f=-0.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.000752 X(o=-0.00075,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.567 2.967 -5.612 1.00 0.00 N ATOM 11 CA ILE A 2 -3.283 2.262 -5.804 1.00 0.00 C ATOM 12 C ILE A 2 -2.481 2.820 -6.989 1.00 0.00 C ATOM 13 O ILE A 2 -1.264 2.961 -6.896 1.00 0.00 O ATOM 14 CB ILE A 2 -3.541 0.747 -5.904 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.251 -0.007 -6.274 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.642 0.449 -6.923 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.275 -1.529 -6.107 1.00 0.00 C ATOM 0 HA ILE A 2 -2.650 2.438 -4.934 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.873 0.399 -4.926 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.011 0.218 -7.313 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.438 0.390 -5.666 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.807 -0.627 -6.976 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.564 0.943 -6.617 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.341 0.819 -7.903 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.310 -1.942 -6.400 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.475 -1.778 -5.065 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.057 -1.952 -6.738 1.00 0.00 H new ATOM 29 N VAL A 3 -3.164 3.207 -8.071 1.00 0.00 N ATOM 30 CA VAL A 3 -2.666 3.973 -9.220 1.00 0.00 C ATOM 31 C VAL A 3 -1.735 5.103 -8.813 1.00 0.00 C ATOM 32 O VAL A 3 -0.695 5.286 -9.435 1.00 0.00 O ATOM 33 CB VAL A 3 -3.852 4.582 -9.990 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.408 5.180 -11.333 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.981 3.584 -10.302 1.00 0.00 C ATOM 0 H VAL A 3 -4.152 2.977 -8.175 1.00 0.00 H new ATOM 0 HA VAL A 3 -2.105 3.276 -9.842 1.00 0.00 H new ATOM 0 HB VAL A 3 -4.233 5.348 -9.315 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -4.272 5.600 -11.848 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.673 5.966 -11.156 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.963 4.399 -11.950 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.777 4.093 -10.846 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.589 2.770 -10.911 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.378 3.181 -9.370 1.00 0.00 H new ATOM 45 N GLU A 4 -2.062 5.835 -7.748 1.00 0.00 N ATOM 46 CA GLU A 4 -1.233 6.961 -7.317 1.00 0.00 C ATOM 47 C GLU A 4 0.173 6.508 -6.870 1.00 0.00 C ATOM 48 O GLU A 4 1.154 7.212 -7.103 1.00 0.00 O ATOM 49 CB GLU A 4 -1.962 7.746 -6.219 1.00 0.00 C ATOM 50 CG GLU A 4 -1.198 9.011 -5.812 1.00 0.00 C ATOM 51 CD GLU A 4 -2.033 9.885 -4.858 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.031 9.626 -3.628 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.695 10.844 -5.329 1.00 0.00 O ATOM 0 H GLU A 4 -2.888 5.671 -7.172 1.00 0.00 H new ATOM 0 HA GLU A 4 -1.076 7.622 -8.169 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.957 8.021 -6.570 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.097 7.108 -5.346 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.261 8.733 -5.329 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.939 9.585 -6.702 1.00 0.00 H new ATOM 60 N GLN A 5 0.279 5.305 -6.300 1.00 0.00 N ATOM 61 CA GLN A 5 1.535 4.648 -5.925 1.00 0.00 C ATOM 62 C GLN A 5 2.210 3.999 -7.146 1.00 0.00 C ATOM 63 O GLN A 5 3.381 4.251 -7.412 1.00 0.00 O ATOM 64 CB GLN A 5 1.238 3.602 -4.830 1.00 0.00 C ATOM 65 CG GLN A 5 2.342 3.487 -3.768 1.00 0.00 C ATOM 66 CD GLN A 5 3.685 3.017 -4.322 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.663 3.750 -4.362 1.00 0.00 O ATOM 68 NE2 GLN A 5 3.785 1.781 -4.752 1.00 0.00 N ATOM 0 H GLN A 5 -0.540 4.739 -6.078 1.00 0.00 H new ATOM 0 HA GLN A 5 2.232 5.391 -5.537 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.300 3.860 -4.339 1.00 0.00 H new ATOM 0 HB3 GLN A 5 1.095 2.629 -5.299 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.476 4.458 -3.291 1.00 0.00 H new ATOM 0 HG3 GLN A 5 2.017 2.793 -2.993 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.974 1.163 -4.722 1.00 0.00 H new ATOM 0 HE22 GLN A 5 4.674 1.438 -5.116 1.00 0.00 H new ATOM 77 N CYS A 6 1.467 3.187 -7.907 1.00 0.00 N ATOM 78 CA CYS A 6 2.001 2.354 -8.992 1.00 0.00 C ATOM 79 C CYS A 6 2.349 3.128 -10.265 1.00 0.00 C ATOM 80 O CYS A 6 3.264 2.730 -10.969 1.00 0.00 O ATOM 81 CB CYS A 6 1.021 1.229 -9.323 1.00 0.00 C ATOM 82 SG CYS A 6 0.635 0.134 -7.937 1.00 0.00 S ATOM 0 H CYS A 6 0.459 3.088 -7.784 1.00 0.00 H new ATOM 0 HA CYS A 6 2.940 1.947 -8.618 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.094 1.669 -9.690 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.435 0.632 -10.136 1.00 0.00 H new ATOM 87 N CYS A 7 1.664 4.225 -10.582 1.00 0.00 N ATOM 88 CA CYS A 7 1.964 5.006 -11.780 1.00 0.00 C ATOM 89 C CYS A 7 3.162 5.953 -11.545 1.00 0.00 C ATOM 90 O CYS A 7 3.927 6.227 -12.475 1.00 0.00 O ATOM 91 CB CYS A 7 0.684 5.750 -12.193 1.00 0.00 C ATOM 92 SG CYS A 7 0.806 6.875 -13.612 1.00 0.00 S ATOM 0 H CYS A 7 0.895 4.594 -10.023 1.00 0.00 H new ATOM 0 HA CYS A 7 2.269 4.352 -12.597 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -0.083 5.008 -12.414 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.334 6.324 -11.335 1.00 0.00 H new ATOM 97 N THR A 8 3.369 6.413 -10.303 1.00 0.00 N ATOM 98 CA THR A 8 4.498 7.286 -9.933 1.00 0.00 C ATOM 99 C THR A 8 5.747 6.514 -9.514 1.00 0.00 C ATOM 100 O THR A 8 6.853 6.909 -9.892 1.00 0.00 O ATOM 101 CB THR A 8 4.131 8.273 -8.818 1.00 0.00 C ATOM 102 OG1 THR A 8 3.810 7.625 -7.606 1.00 0.00 O ATOM 103 CG2 THR A 8 2.949 9.137 -9.231 1.00 0.00 C ATOM 0 H THR A 8 2.755 6.190 -9.520 1.00 0.00 H new ATOM 0 HA THR A 8 4.725 7.838 -10.845 1.00 0.00 H new ATOM 0 HB THR A 8 5.015 8.891 -8.657 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.837 7.547 -7.525 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.706 9.830 -8.425 1.00 0.00 H new ATOM 0 HG22 THR A 8 3.206 9.700 -10.128 1.00 0.00 H new ATOM 0 HG23 THR A 8 2.088 8.501 -9.435 1.00 0.00 H new ATOM 111 N SER A 9 5.583 5.407 -8.790 1.00 0.00 N ATOM 112 CA SER A 9 6.672 4.553 -8.300 1.00 0.00 C ATOM 113 C SER A 9 6.336 3.063 -8.472 1.00 0.00 C ATOM 114 O SER A 9 5.339 2.690 -9.082 1.00 0.00 O ATOM 115 CB SER A 9 7.020 4.855 -6.832 1.00 0.00 C ATOM 116 OG SER A 9 7.259 6.237 -6.602 1.00 0.00 O ATOM 0 H SER A 9 4.661 5.067 -8.518 1.00 0.00 H new ATOM 0 HA SER A 9 7.548 4.781 -8.907 1.00 0.00 H new ATOM 0 HB2 SER A 9 6.204 4.519 -6.192 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.904 4.284 -6.547 1.00 0.00 H new ATOM 0 HG SER A 9 7.474 6.379 -5.657 1.00 0.00 H new ATOM 122 N ILE A 10 7.201 2.177 -7.988 1.00 0.00 N ATOM 123 CA ILE A 10 7.129 0.733 -8.251 1.00 0.00 C ATOM 124 C ILE A 10 6.049 -0.015 -7.455 1.00 0.00 C ATOM 125 O ILE A 10 5.774 0.297 -6.296 1.00 0.00 O ATOM 126 CB ILE A 10 8.519 0.097 -8.067 1.00 0.00 C ATOM 127 CG1 ILE A 10 9.122 0.445 -6.686 1.00 0.00 C ATOM 128 CG2 ILE A 10 9.406 0.575 -9.228 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.444 -0.246 -6.375 1.00 0.00 C ATOM 0 H ILE A 10 7.986 2.440 -7.392 1.00 0.00 H new ATOM 0 HA ILE A 10 6.813 0.628 -9.289 1.00 0.00 H new ATOM 0 HB ILE A 10 8.446 -0.990 -8.088 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.270 1.524 -6.631 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.400 0.182 -5.913 1.00 0.00 H new ATOM 0 HG21 ILE A 10 10.401 0.142 -9.128 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.967 0.261 -10.175 1.00 0.00 H new ATOM 0 HG23 ILE A 10 9.480 1.662 -9.206 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.790 0.058 -5.387 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.303 -1.327 -6.393 1.00 0.00 H new ATOM 0 HD13 ILE A 10 11.186 0.035 -7.122 1.00 0.00 H new ATOM 141 N CYS A 11 5.485 -1.045 -8.092 1.00 0.00 N ATOM 142 CA CYS A 11 4.514 -1.997 -7.548 1.00 0.00 C ATOM 143 C CYS A 11 4.774 -3.443 -8.021 1.00 0.00 C ATOM 144 O CYS A 11 5.532 -3.678 -8.965 1.00 0.00 O ATOM 145 CB CYS A 11 3.110 -1.562 -7.974 1.00 0.00 C ATOM 146 SG CYS A 11 2.419 -0.196 -7.032 1.00 0.00 S ATOM 0 H CYS A 11 5.710 -1.249 -9.066 1.00 0.00 H new ATOM 0 HA CYS A 11 4.612 -1.994 -6.462 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.137 -1.281 -9.027 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.440 -2.417 -7.890 1.00 0.00 H new ATOM 151 N SER A 12 4.121 -4.400 -7.355 1.00 0.00 N ATOM 152 CA SER A 12 4.160 -5.853 -7.611 1.00 0.00 C ATOM 153 C SER A 12 2.888 -6.522 -7.078 1.00 0.00 C ATOM 154 O SER A 12 1.981 -5.831 -6.612 1.00 0.00 O ATOM 155 CB SER A 12 5.397 -6.450 -6.930 1.00 0.00 C ATOM 156 OG SER A 12 5.303 -6.327 -5.523 1.00 0.00 O ATOM 0 H SER A 12 3.510 -4.171 -6.571 1.00 0.00 H new ATOM 0 HA SER A 12 4.215 -6.030 -8.685 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.496 -7.501 -7.202 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.294 -5.943 -7.285 1.00 0.00 H new ATOM 0 HG SER A 12 6.101 -6.715 -5.107 1.00 0.00 H new ATOM 162 N LEU A 13 2.803 -7.859 -7.054 1.00 0.00 N ATOM 163 CA LEU A 13 1.694 -8.569 -6.389 1.00 0.00 C ATOM 164 C LEU A 13 1.561 -8.204 -4.898 1.00 0.00 C ATOM 165 O LEU A 13 0.465 -8.275 -4.344 1.00 0.00 O ATOM 166 CB LEU A 13 1.762 -10.107 -6.560 1.00 0.00 C ATOM 167 CG LEU A 13 3.068 -10.749 -7.043 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.179 -10.646 -5.995 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.849 -12.235 -7.338 1.00 0.00 C ATOM 0 H LEU A 13 3.490 -8.475 -7.488 1.00 0.00 H new ATOM 0 HA LEU A 13 0.798 -8.222 -6.903 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.512 -10.555 -5.598 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.977 -10.394 -7.259 1.00 0.00 H new ATOM 0 HG LEU A 13 3.368 -10.209 -7.941 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.086 -11.113 -6.379 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.376 -9.597 -5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.867 -11.155 -5.083 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.784 -12.680 -7.680 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.517 -12.741 -6.431 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.090 -12.344 -8.113 1.00 0.00 H new ATOM 181 N TYR A 14 2.636 -7.713 -4.279 1.00 0.00 N ATOM 182 CA TYR A 14 2.625 -7.172 -2.920 1.00 0.00 C ATOM 183 C TYR A 14 1.738 -5.918 -2.771 1.00 0.00 C ATOM 184 O TYR A 14 1.371 -5.560 -1.649 1.00 0.00 O ATOM 185 CB TYR A 14 4.078 -6.899 -2.498 1.00 0.00 C ATOM 186 CG TYR A 14 4.412 -7.445 -1.131 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.312 -6.634 0.019 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.812 -8.787 -1.016 1.00 0.00 C ATOM 189 CE1 TYR A 14 4.616 -7.171 1.284 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.120 -9.325 0.247 1.00 0.00 C ATOM 191 CZ TYR A 14 5.025 -8.518 1.403 1.00 0.00 C ATOM 192 OH TYR A 14 5.332 -9.040 2.622 1.00 0.00 O ATOM 0 H TYR A 14 3.556 -7.680 -4.717 1.00 0.00 H new ATOM 0 HA TYR A 14 2.175 -7.910 -2.256 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.752 -7.339 -3.233 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.256 -5.824 -2.506 1.00 0.00 H new ATOM 0 HD1 TYR A 14 4.003 -5.603 -0.071 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.883 -9.406 -1.898 1.00 0.00 H new ATOM 0 HE1 TYR A 14 4.536 -6.552 2.165 1.00 0.00 H new ATOM 0 HE2 TYR A 14 5.429 -10.356 0.333 1.00 0.00 H new ATOM 0 HH TYR A 14 5.593 -9.979 2.519 1.00 0.00 H new ATOM 202 N GLN A 15 1.360 -5.264 -3.884 1.00 0.00 N ATOM 203 CA GLN A 15 0.395 -4.155 -3.912 1.00 0.00 C ATOM 204 C GLN A 15 -0.863 -4.499 -4.723 1.00 0.00 C ATOM 205 O GLN A 15 -1.978 -4.337 -4.225 1.00 0.00 O ATOM 206 CB GLN A 15 1.059 -2.866 -4.424 1.00 0.00 C ATOM 207 CG GLN A 15 2.346 -2.548 -3.638 1.00 0.00 C ATOM 208 CD GLN A 15 2.594 -1.066 -3.358 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.907 -0.162 -3.814 1.00 0.00 O ATOM 210 NE2 GLN A 15 3.597 -0.758 -2.566 1.00 0.00 N ATOM 0 H GLN A 15 1.726 -5.498 -4.807 1.00 0.00 H new ATOM 0 HA GLN A 15 0.067 -3.985 -2.886 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.294 -2.972 -5.483 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.360 -2.034 -4.334 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.311 -3.079 -2.687 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.197 -2.943 -4.193 1.00 0.00 H new ATOM 0 HE21 GLN A 15 4.183 -1.496 -2.175 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.789 0.219 -2.343 1.00 0.00 H new ATOM 219 N LEU A 16 -0.706 -5.023 -5.942 1.00 0.00 N ATOM 220 CA LEU A 16 -1.792 -5.280 -6.907 1.00 0.00 C ATOM 221 C LEU A 16 -2.793 -6.344 -6.440 1.00 0.00 C ATOM 222 O LEU A 16 -3.948 -6.305 -6.860 1.00 0.00 O ATOM 223 CB LEU A 16 -1.173 -5.762 -8.223 1.00 0.00 C ATOM 224 CG LEU A 16 -0.592 -4.747 -9.207 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.707 -3.990 -9.897 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.313 -3.699 -8.584 1.00 0.00 C ATOM 0 H LEU A 16 0.210 -5.291 -6.302 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.339 -4.344 -7.019 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.377 -6.462 -7.970 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.938 -6.328 -8.754 1.00 0.00 H new ATOM 0 HG LEU A 16 0.004 -5.350 -9.892 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.280 -3.270 -10.595 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.341 -4.691 -10.440 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.304 -3.463 -9.153 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.676 -3.025 -9.359 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.247 -3.130 -7.841 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.160 -4.189 -8.103 1.00 0.00 H new ATOM 238 N GLU A 17 -2.408 -7.294 -5.580 1.00 0.00 N ATOM 239 CA GLU A 17 -3.310 -8.389 -5.169 1.00 0.00 C ATOM 240 C GLU A 17 -4.402 -7.907 -4.196 1.00 0.00 C ATOM 241 O GLU A 17 -5.329 -8.636 -3.843 1.00 0.00 O ATOM 242 CB GLU A 17 -2.490 -9.585 -4.661 1.00 0.00 C ATOM 243 CG GLU A 17 -3.176 -10.929 -4.928 1.00 0.00 C ATOM 244 CD GLU A 17 -2.398 -12.085 -4.276 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.747 -12.490 -3.140 1.00 0.00 O ATOM 246 OE2 GLU A 17 -1.431 -12.599 -4.891 1.00 0.00 O ATOM 0 H GLU A 17 -1.482 -7.331 -5.153 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.864 -8.740 -6.040 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.512 -9.580 -5.141 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.320 -9.475 -3.590 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.194 -10.906 -4.538 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.250 -11.096 -6.003 1.00 0.00 H new ATOM 253 N ASN A 18 -4.335 -6.621 -3.830 1.00 0.00 N ATOM 254 CA ASN A 18 -5.388 -5.894 -3.125 1.00 0.00 C ATOM 255 C ASN A 18 -6.530 -5.470 -4.058 1.00 0.00 C ATOM 256 O ASN A 18 -7.614 -5.148 -3.564 1.00 0.00 O ATOM 257 CB ASN A 18 -4.797 -4.649 -2.448 1.00 0.00 C ATOM 258 CG ASN A 18 -3.889 -4.988 -1.280 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.329 -5.283 -0.178 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.594 -4.981 -1.496 1.00 0.00 N ATOM 0 H ASN A 18 -3.518 -6.042 -4.025 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.803 -6.571 -2.379 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.235 -4.074 -3.184 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.609 -4.012 -2.098 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.950 -5.222 -0.743 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.232 -4.734 -2.417 1.00 0.00 H new ATOM 267 N TYR A 19 -6.328 -5.451 -5.385 1.00 0.00 N ATOM 268 CA TYR A 19 -7.398 -5.040 -6.303 1.00 0.00 C ATOM 269 C TYR A 19 -8.391 -6.165 -6.584 1.00 0.00 C ATOM 270 O TYR A 19 -9.553 -5.897 -6.904 1.00 0.00 O ATOM 271 CB TYR A 19 -6.798 -4.667 -7.644 1.00 0.00 C ATOM 272 CG TYR A 19 -6.298 -3.276 -7.855 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.992 -3.138 -8.326 1.00 0.00 C ATOM 274 CD2 TYR A 19 -7.218 -2.225 -7.975 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.676 -2.073 -9.174 1.00 0.00 C ATOM 276 CE2 TYR A 19 -6.866 -1.079 -8.715 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.628 -1.052 -9.407 1.00 0.00 C ATOM 278 OH TYR A 19 -5.355 -0.039 -10.272 1.00 0.00 O ATOM 0 H TYR A 19 -5.452 -5.710 -5.838 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.911 -4.206 -5.823 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -5.967 -5.347 -7.832 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.551 -4.865 -8.407 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.231 -3.848 -8.038 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.188 -2.293 -7.504 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.708 -2.029 -9.650 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.532 -0.230 -8.755 1.00 0.00 H new ATOM 0 HH TYR A 19 -6.120 0.572 -10.312 1.00 0.00 H new ATOM 288 N CYS A 20 -7.912 -7.413 -6.545 1.00 0.00 N ATOM 289 CA CYS A 20 -8.705 -8.559 -6.941 1.00 0.00 C ATOM 290 C CYS A 20 -10.023 -8.655 -6.155 1.00 0.00 C ATOM 291 O CYS A 20 -10.083 -8.380 -4.952 1.00 0.00 O ATOM 292 CB CYS A 20 -7.928 -9.868 -6.796 1.00 0.00 C ATOM 293 SG CYS A 20 -6.200 -9.901 -7.314 1.00 0.00 S ATOM 0 H CYS A 20 -6.968 -7.646 -6.238 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.942 -8.406 -7.994 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.966 -10.162 -5.747 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.459 -10.634 -7.361 1.00 0.00 H new ATOM 385 N GLN B 4 7.851 -2.709 -10.741 1.00 0.00 N ATOM 386 CA GLN B 4 7.728 -1.803 -11.899 1.00 0.00 C ATOM 387 C GLN B 4 6.674 -0.706 -11.701 1.00 0.00 C ATOM 388 O GLN B 4 5.685 -0.908 -10.996 1.00 0.00 O ATOM 389 CB GLN B 4 7.423 -2.611 -13.176 1.00 0.00 C ATOM 390 CG GLN B 4 6.323 -3.678 -13.015 1.00 0.00 C ATOM 391 CD GLN B 4 6.016 -4.438 -14.306 1.00 0.00 C ATOM 392 OE1 GLN B 4 6.674 -4.312 -15.333 1.00 0.00 O ATOM 393 NE2 GLN B 4 4.997 -5.267 -14.303 1.00 0.00 N ATOM 0 HA GLN B 4 8.688 -1.296 -12.001 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.127 -1.920 -13.965 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.339 -3.100 -13.508 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.628 -4.390 -12.248 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.411 -3.198 -12.660 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.438 -5.385 -13.458 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.765 -5.793 -15.146 1.00 0.00 H new ATOM 402 N HIS B 5 6.882 0.451 -12.341 1.00 0.00 N ATOM 403 CA HIS B 5 5.910 1.546 -12.411 1.00 0.00 C ATOM 404 C HIS B 5 4.983 1.394 -13.631 1.00 0.00 C ATOM 405 O HIS B 5 5.424 1.006 -14.714 1.00 0.00 O ATOM 406 CB HIS B 5 6.620 2.907 -12.378 1.00 0.00 C ATOM 407 CG HIS B 5 7.788 3.047 -13.325 1.00 0.00 C ATOM 408 ND1 HIS B 5 9.101 3.258 -12.969 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.757 2.974 -14.693 1.00 0.00 C ATOM 410 CE1 HIS B 5 9.841 3.316 -14.089 1.00 0.00 C ATOM 411 NE2 HIS B 5 9.061 3.146 -15.174 1.00 0.00 N ATOM 0 H HIS B 5 7.751 0.655 -12.835 1.00 0.00 H new ATOM 0 HA HIS B 5 5.271 1.496 -11.529 1.00 0.00 H new ATOM 0 HB2 HIS B 5 5.891 3.684 -12.608 1.00 0.00 H new ATOM 0 HB3 HIS B 5 6.972 3.090 -11.363 1.00 0.00 H new ATOM 0 HD2 HIS B 5 6.877 2.811 -15.297 1.00 0.00 H new ATOM 0 HE1 HIS B 5 10.909 3.476 -14.116 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.360 3.143 -16.149 1.00 0.00 H new ATOM 419 N LEU B 6 3.686 1.655 -13.444 1.00 0.00 N ATOM 420 CA LEU B 6 2.597 1.356 -14.375 1.00 0.00 C ATOM 421 C LEU B 6 1.386 2.273 -14.161 1.00 0.00 C ATOM 422 O LEU B 6 0.911 2.450 -13.043 1.00 0.00 O ATOM 423 CB LEU B 6 2.098 -0.073 -14.131 1.00 0.00 C ATOM 424 CG LEU B 6 3.153 -1.163 -14.110 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.546 -2.407 -13.459 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.706 -1.590 -15.470 1.00 0.00 C ATOM 0 H LEU B 6 3.351 2.105 -12.592 1.00 0.00 H new ATOM 0 HA LEU B 6 2.996 1.496 -15.380 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.569 -0.092 -13.178 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.370 -0.317 -14.905 1.00 0.00 H new ATOM 0 HG LEU B 6 3.992 -0.734 -13.562 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.289 -3.204 -13.434 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.234 -2.170 -12.442 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.682 -2.735 -14.037 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.451 -2.373 -15.330 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.894 -1.969 -16.090 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.168 -0.733 -15.960 1.00 0.00 H new ATOM 438 N CYS B 7 0.815 2.762 -15.252 1.00 0.00 N ATOM 439 CA CYS B 7 -0.325 3.673 -15.272 1.00 0.00 C ATOM 440 C CYS B 7 -1.473 3.044 -16.080 1.00 0.00 C ATOM 441 O CYS B 7 -1.247 2.589 -17.205 1.00 0.00 O ATOM 442 CB CYS B 7 0.145 4.988 -15.908 1.00 0.00 C ATOM 443 SG CYS B 7 1.586 5.776 -15.136 1.00 0.00 S ATOM 0 H CYS B 7 1.146 2.526 -16.188 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.696 3.865 -14.265 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.378 4.799 -16.956 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.685 5.695 -15.888 1.00 0.00 H new ATOM 448 N GLY B 8 -2.686 2.985 -15.515 1.00 0.00 N ATOM 449 CA GLY B 8 -3.904 2.555 -16.224 1.00 0.00 C ATOM 450 C GLY B 8 -3.779 1.152 -16.831 1.00 0.00 C ATOM 451 O GLY B 8 -3.692 0.164 -16.105 1.00 0.00 O ATOM 0 H GLY B 8 -2.854 3.237 -14.541 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.746 2.572 -15.532 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.128 3.269 -17.016 1.00 0.00 H new ATOM 455 N SER B 9 -3.727 1.062 -18.161 1.00 0.00 N ATOM 456 CA SER B 9 -3.584 -0.195 -18.919 1.00 0.00 C ATOM 457 C SER B 9 -2.341 -1.014 -18.551 1.00 0.00 C ATOM 458 O SER B 9 -2.422 -2.238 -18.467 1.00 0.00 O ATOM 459 CB SER B 9 -3.489 0.132 -20.418 1.00 0.00 C ATOM 460 OG SER B 9 -4.602 0.898 -20.849 1.00 0.00 O ATOM 0 H SER B 9 -3.784 1.883 -18.764 1.00 0.00 H new ATOM 0 HA SER B 9 -4.459 -0.794 -18.669 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.568 0.681 -20.615 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.437 -0.793 -20.992 1.00 0.00 H new ATOM 0 HG SER B 9 -4.514 1.093 -21.805 1.00 0.00 H new ATOM 466 N HIS B 10 -1.203 -0.366 -18.267 1.00 0.00 N ATOM 467 CA HIS B 10 -0.005 -1.064 -17.772 1.00 0.00 C ATOM 468 C HIS B 10 -0.224 -1.608 -16.367 1.00 0.00 C ATOM 469 O HIS B 10 0.251 -2.685 -16.031 1.00 0.00 O ATOM 470 CB HIS B 10 1.185 -0.102 -17.722 1.00 0.00 C ATOM 471 CG HIS B 10 1.594 0.431 -19.065 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.327 -0.204 -20.041 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.273 1.667 -19.537 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.448 0.637 -21.081 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.814 1.798 -20.823 1.00 0.00 N ATOM 0 H HIS B 10 -1.085 0.642 -18.371 1.00 0.00 H new ATOM 0 HA HIS B 10 0.194 -1.888 -18.457 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.935 0.735 -17.070 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.035 -0.614 -17.271 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.700 2.417 -19.011 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.978 0.414 -21.995 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.742 2.608 -21.439 1.00 0.00 H new ATOM 483 N LEU B 11 -0.951 -0.855 -15.541 1.00 0.00 N ATOM 484 CA LEU B 11 -1.204 -1.194 -14.148 1.00 0.00 C ATOM 485 C LEU B 11 -2.123 -2.420 -14.104 1.00 0.00 C ATOM 486 O LEU B 11 -1.831 -3.387 -13.405 1.00 0.00 O ATOM 487 CB LEU B 11 -1.778 0.049 -13.442 1.00 0.00 C ATOM 488 CG LEU B 11 -1.346 0.231 -11.980 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.264 1.257 -11.345 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.434 -1.046 -11.162 1.00 0.00 C ATOM 0 H LEU B 11 -1.386 0.021 -15.830 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.295 -1.467 -13.613 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.482 0.935 -14.004 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.866 -0.003 -13.478 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.302 0.543 -11.986 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.978 1.406 -10.304 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.181 2.202 -11.882 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.294 0.902 -11.392 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.114 -0.846 -10.139 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.463 -1.405 -11.157 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.788 -1.805 -11.602 1.00 0.00 H new ATOM 502 N VAL B 12 -3.143 -2.440 -14.965 1.00 0.00 N ATOM 503 CA VAL B 12 -3.968 -3.622 -15.238 1.00 0.00 C ATOM 504 C VAL B 12 -3.105 -4.762 -15.782 1.00 0.00 C ATOM 505 O VAL B 12 -3.375 -5.901 -15.450 1.00 0.00 O ATOM 506 CB VAL B 12 -5.119 -3.320 -16.226 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.866 -4.570 -16.709 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.144 -2.402 -15.554 1.00 0.00 C ATOM 0 H VAL B 12 -3.425 -1.620 -15.503 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.416 -3.922 -14.291 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.651 -2.854 -17.093 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.658 -4.277 -17.398 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.170 -5.236 -17.219 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.302 -5.087 -15.854 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.955 -2.190 -16.251 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.547 -2.893 -14.668 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.661 -1.469 -15.264 1.00 0.00 H new ATOM 518 N GLU B 13 -2.033 -4.525 -16.542 1.00 0.00 N ATOM 519 CA GLU B 13 -1.180 -5.619 -17.041 1.00 0.00 C ATOM 520 C GLU B 13 -0.459 -6.351 -15.894 1.00 0.00 C ATOM 521 O GLU B 13 -0.146 -7.535 -16.025 1.00 0.00 O ATOM 522 CB GLU B 13 -0.205 -5.100 -18.115 1.00 0.00 C ATOM 523 CG GLU B 13 0.360 -6.219 -18.995 1.00 0.00 C ATOM 524 CD GLU B 13 1.171 -5.632 -20.165 1.00 0.00 C ATOM 525 OE1 GLU B 13 2.366 -5.297 -19.979 1.00 0.00 O ATOM 526 OE2 GLU B 13 0.625 -5.517 -21.287 1.00 0.00 O ATOM 0 H GLU B 13 -1.732 -3.593 -16.827 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.822 -6.361 -17.516 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.719 -4.373 -18.745 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.618 -4.576 -17.629 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.995 -6.873 -18.398 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.455 -6.831 -19.381 1.00 0.00 H new ATOM 533 N ALA B 14 -0.263 -5.689 -14.743 1.00 0.00 N ATOM 534 CA ALA B 14 0.164 -6.353 -13.515 1.00 0.00 C ATOM 535 C ALA B 14 -1.049 -6.919 -12.773 1.00 0.00 C ATOM 536 O ALA B 14 -1.086 -8.106 -12.479 1.00 0.00 O ATOM 537 CB ALA B 14 0.969 -5.369 -12.671 1.00 0.00 C ATOM 0 H ALA B 14 -0.397 -4.683 -14.644 1.00 0.00 H new ATOM 0 HA ALA B 14 0.811 -7.200 -13.743 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.292 -5.857 -11.752 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.843 -5.038 -13.232 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.348 -4.507 -12.425 1.00 0.00 H new ATOM 543 N LEU B 15 -2.093 -6.129 -12.544 1.00 0.00 N ATOM 544 CA LEU B 15 -3.335 -6.519 -11.883 1.00 0.00 C ATOM 545 C LEU B 15 -3.916 -7.845 -12.420 1.00 0.00 C ATOM 546 O LEU B 15 -4.181 -8.786 -11.682 1.00 0.00 O ATOM 547 CB LEU B 15 -4.318 -5.360 -12.138 1.00 0.00 C ATOM 548 CG LEU B 15 -5.304 -5.111 -11.017 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.275 -4.017 -11.444 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.021 -6.381 -10.639 1.00 0.00 C ATOM 0 H LEU B 15 -2.097 -5.150 -12.829 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.155 -6.695 -10.822 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.747 -4.448 -12.311 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.873 -5.567 -13.053 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.771 -4.776 -10.127 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -6.989 -3.831 -10.642 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.722 -3.102 -11.657 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.809 -4.334 -12.339 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.724 -6.176 -9.832 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.563 -6.764 -11.504 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.295 -7.124 -10.308 1.00 0.00 H new ATOM 562 N TYR B 16 -4.042 -7.933 -13.735 1.00 0.00 N ATOM 563 CA TYR B 16 -4.585 -9.055 -14.507 1.00 0.00 C ATOM 564 C TYR B 16 -3.747 -10.328 -14.331 1.00 0.00 C ATOM 565 O TYR B 16 -4.285 -11.434 -14.331 1.00 0.00 O ATOM 566 CB TYR B 16 -4.636 -8.562 -15.975 1.00 0.00 C ATOM 567 CG TYR B 16 -5.472 -9.331 -16.984 1.00 0.00 C ATOM 568 CD1 TYR B 16 -6.447 -8.636 -17.728 1.00 0.00 C ATOM 569 CD2 TYR B 16 -5.233 -10.694 -17.254 1.00 0.00 C ATOM 570 CE1 TYR B 16 -7.231 -9.317 -18.680 1.00 0.00 C ATOM 571 CE2 TYR B 16 -6.015 -11.381 -18.198 1.00 0.00 C ATOM 572 CZ TYR B 16 -7.028 -10.697 -18.910 1.00 0.00 C ATOM 573 OH TYR B 16 -7.781 -11.363 -19.826 1.00 0.00 O ATOM 0 H TYR B 16 -3.747 -7.168 -14.342 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.579 -9.340 -14.163 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.998 -7.534 -15.964 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.612 -8.536 -16.349 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -6.593 -7.578 -17.568 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -4.443 -11.214 -16.732 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -7.989 -8.784 -19.235 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -5.843 -12.432 -18.380 1.00 0.00 H new ATOM 0 HH TYR B 16 -7.506 -12.303 -19.855 1.00 0.00 H new ATOM 583 N LEU B 17 -2.444 -10.172 -14.096 1.00 0.00 N ATOM 584 CA LEU B 17 -1.486 -11.254 -13.871 1.00 0.00 C ATOM 585 C LEU B 17 -1.509 -11.702 -12.402 1.00 0.00 C ATOM 586 O LEU B 17 -1.504 -12.890 -12.086 1.00 0.00 O ATOM 587 CB LEU B 17 -0.099 -10.692 -14.229 1.00 0.00 C ATOM 588 CG LEU B 17 1.067 -11.675 -14.005 1.00 0.00 C ATOM 589 CD1 LEU B 17 0.920 -12.964 -14.813 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.389 -11.008 -14.388 1.00 0.00 C ATOM 0 H LEU B 17 -2.010 -9.250 -14.056 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.733 -12.123 -14.480 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.104 -10.386 -15.275 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.080 -9.795 -13.636 1.00 0.00 H new ATOM 0 HG LEU B 17 1.054 -11.939 -12.947 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.770 -13.617 -14.615 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.001 -13.470 -14.526 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.886 -12.725 -15.876 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.209 -11.708 -14.228 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.359 -10.718 -15.438 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.542 -10.122 -13.771 1.00 0.00 H new ATOM 602 N VAL B 18 -1.556 -10.708 -11.518 1.00 0.00 N ATOM 603 CA VAL B 18 -1.575 -10.806 -10.062 1.00 0.00 C ATOM 604 C VAL B 18 -2.858 -11.484 -9.580 1.00 0.00 C ATOM 605 O VAL B 18 -2.831 -12.334 -8.689 1.00 0.00 O ATOM 606 CB VAL B 18 -1.402 -9.376 -9.492 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.691 -9.369 -8.002 1.00 0.00 C ATOM 608 CG2 VAL B 18 0.062 -8.957 -9.733 1.00 0.00 C ATOM 0 H VAL B 18 -1.584 -9.736 -11.827 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.758 -11.431 -9.702 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.092 -8.687 -9.979 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.566 -8.359 -7.612 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.714 -9.701 -7.828 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.000 -10.042 -7.494 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.222 -7.952 -9.343 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.728 -9.654 -9.224 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.273 -8.969 -10.802 1.00 0.00 H new ATOM 618 N CYS B 19 -3.967 -11.159 -10.234 1.00 0.00 N ATOM 619 CA CYS B 19 -5.266 -11.798 -10.023 1.00 0.00 C ATOM 620 C CYS B 19 -5.450 -13.038 -10.907 1.00 0.00 C ATOM 621 O CYS B 19 -6.291 -13.885 -10.611 1.00 0.00 O ATOM 622 CB CYS B 19 -6.370 -10.765 -10.272 1.00 0.00 C ATOM 623 SG CYS B 19 -6.281 -9.289 -9.234 1.00 0.00 S ATOM 0 H CYS B 19 -3.991 -10.426 -10.943 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.321 -12.151 -8.993 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.331 -10.459 -11.317 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.337 -11.243 -10.115 1.00 0.00 H new ATOM 674 N GLY B 23 -10.571 -12.125 -11.273 1.00 0.00 N ATOM 675 CA GLY B 23 -11.363 -10.891 -11.328 1.00 0.00 C ATOM 676 C GLY B 23 -10.906 -9.794 -10.363 1.00 0.00 C ATOM 677 O GLY B 23 -10.241 -10.057 -9.364 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.329 -10.499 -12.344 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.404 -11.134 -11.114 1.00 0.00 H new ATOM 681 N PHE B 24 -11.236 -8.549 -10.709 1.00 0.00 N ATOM 682 CA PHE B 24 -10.768 -7.289 -10.119 1.00 0.00 C ATOM 683 C PHE B 24 -11.564 -6.069 -10.624 1.00 0.00 C ATOM 684 O PHE B 24 -12.304 -6.153 -11.607 1.00 0.00 O ATOM 685 CB PHE B 24 -9.297 -7.088 -10.514 1.00 0.00 C ATOM 686 CG PHE B 24 -8.969 -7.140 -11.999 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.799 -5.950 -12.736 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.713 -8.380 -12.618 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.348 -5.996 -14.071 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.335 -8.433 -13.968 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.145 -7.240 -14.689 1.00 0.00 C ATOM 0 H PHE B 24 -11.891 -8.379 -11.472 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.902 -7.359 -9.040 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.971 -6.122 -10.128 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.703 -7.850 -10.009 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -9.016 -4.998 -12.275 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -8.808 -9.294 -12.050 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.160 -5.081 -14.614 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.190 -9.387 -14.453 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.841 -7.281 -15.725 1.00 0.00 H new