USER MOD reduce.3.24.130724 H: found=0, std=0, add=266, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 266 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 1 ASN : amide:sc= -2.72 K(o=-2.7,f=-5.6!) USER MOD Single : A 1 ASN N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 GLN : amide:sc= -0.477 K(o=-0.48,f=-1.8!) USER MOD Single : A 15 GLN : amide:sc= -1.77 K(o=-1.8,f=-2.6!) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot -95:sc= 0.0443 USER MOD Single : A 23 CYS SG : rot 164:sc= -4.8! USER MOD Single : A 24 GLN : amide:sc= -0.101 X(o=-0.1,f=-0.38) USER MOD Single : A 25 HIS : no HD1:sc= -0.0921 X(o=-0.092,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 CYS SG : rot 111:sc= 0.163 USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 1 -27.006 -2.576 0.948 1.00 0.00 N ATOM 2 CA ASN A 1 -25.589 -2.114 0.987 1.00 0.00 C ATOM 3 C ASN A 1 -25.061 -2.205 2.421 1.00 0.00 C ATOM 4 O ASN A 1 -24.538 -1.250 2.961 1.00 0.00 O ATOM 5 CB ASN A 1 -25.514 -0.664 0.505 1.00 0.00 C ATOM 6 CG ASN A 1 -24.056 -0.198 0.507 1.00 0.00 C ATOM 7 OD1 ASN A 1 -23.157 -0.978 0.747 1.00 0.00 O ATOM 8 ND2 ASN A 1 -23.783 1.052 0.248 1.00 0.00 N ATOM 0 H1 ASN A 1 -27.365 -2.514 -0.026 1.00 0.00 H new ATOM 0 H2 ASN A 1 -27.059 -3.562 1.274 1.00 0.00 H new ATOM 0 H3 ASN A 1 -27.584 -1.975 1.569 1.00 0.00 H new ATOM 0 HA ASN A 1 -24.982 -2.745 0.338 1.00 0.00 H new ATOM 0 HB2 ASN A 1 -25.931 -0.582 -0.498 1.00 0.00 H new ATOM 0 HB3 ASN A 1 -26.112 -0.023 1.153 1.00 0.00 H new ATOM 0 HD21 ASN A 1 -22.815 1.373 0.247 1.00 0.00 H new ATOM 0 HD22 ASN A 1 -24.538 1.708 0.046 1.00 0.00 H new ATOM 17 N GLU A 2 -25.192 -3.345 3.042 1.00 0.00 N ATOM 18 CA GLU A 2 -24.697 -3.494 4.439 1.00 0.00 C ATOM 19 C GLU A 2 -23.221 -3.101 4.501 1.00 0.00 C ATOM 20 O GLU A 2 -22.829 -2.224 5.246 1.00 0.00 O ATOM 21 CB GLU A 2 -24.858 -4.952 4.883 1.00 0.00 C ATOM 22 CG GLU A 2 -24.309 -5.126 6.303 1.00 0.00 C ATOM 23 CD GLU A 2 -24.621 -6.537 6.802 1.00 0.00 C ATOM 24 OE1 GLU A 2 -25.610 -7.097 6.355 1.00 0.00 O ATOM 25 OE2 GLU A 2 -23.866 -7.035 7.620 1.00 0.00 O ATOM 0 H GLU A 2 -25.621 -4.180 2.642 1.00 0.00 H new ATOM 0 HA GLU A 2 -25.272 -2.847 5.101 1.00 0.00 H new ATOM 0 HB2 GLU A 2 -25.910 -5.237 4.852 1.00 0.00 H new ATOM 0 HB3 GLU A 2 -24.329 -5.612 4.195 1.00 0.00 H new ATOM 0 HG2 GLU A 2 -23.232 -4.956 6.311 1.00 0.00 H new ATOM 0 HG3 GLU A 2 -24.754 -4.387 6.969 1.00 0.00 H new ATOM 32 N LEU A 3 -22.400 -3.752 3.730 1.00 0.00 N ATOM 33 CA LEU A 3 -20.946 -3.433 3.741 1.00 0.00 C ATOM 34 C LEU A 3 -20.711 -1.995 3.307 1.00 0.00 C ATOM 35 O LEU A 3 -21.453 -1.438 2.524 1.00 0.00 O ATOM 36 CB LEU A 3 -20.208 -4.336 2.753 1.00 0.00 C ATOM 37 CG LEU A 3 -20.574 -5.814 2.973 1.00 0.00 C ATOM 38 CD1 LEU A 3 -19.510 -6.687 2.316 1.00 0.00 C ATOM 39 CD2 LEU A 3 -20.626 -6.149 4.469 1.00 0.00 C ATOM 0 H LEU A 3 -22.674 -4.496 3.088 1.00 0.00 H new ATOM 0 HA LEU A 3 -20.579 -3.585 4.756 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -20.458 -4.044 1.733 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -19.132 -4.204 2.868 1.00 0.00 H new ATOM 0 HG LEU A 3 -21.555 -5.999 2.536 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -19.758 -7.738 2.465 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -19.471 -6.471 1.248 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -18.539 -6.477 2.764 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -20.887 -7.199 4.598 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -19.651 -5.959 4.918 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -21.377 -5.527 4.955 1.00 0.00 H new ATOM 51 N ASP A 4 -19.646 -1.408 3.768 1.00 0.00 N ATOM 52 CA ASP A 4 -19.327 -0.037 3.333 1.00 0.00 C ATOM 53 C ASP A 4 -18.995 -0.123 1.854 1.00 0.00 C ATOM 54 O ASP A 4 -19.066 -1.185 1.268 1.00 0.00 O ATOM 55 CB ASP A 4 -18.127 0.485 4.120 1.00 0.00 C ATOM 56 CG ASP A 4 -18.589 1.019 5.478 1.00 0.00 C ATOM 57 OD1 ASP A 4 -19.493 0.430 6.049 1.00 0.00 O ATOM 58 OD2 ASP A 4 -18.031 2.007 5.926 1.00 0.00 O ATOM 0 H ASP A 4 -18.987 -1.823 4.427 1.00 0.00 H new ATOM 0 HA ASP A 4 -20.160 0.645 3.506 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -17.399 -0.313 4.262 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -17.629 1.275 3.559 1.00 0.00 H new ATOM 63 N VAL A 5 -18.655 0.970 1.234 1.00 0.00 N ATOM 64 CA VAL A 5 -18.346 0.935 -0.224 1.00 0.00 C ATOM 65 C VAL A 5 -16.828 0.941 -0.449 1.00 0.00 C ATOM 66 O VAL A 5 -16.304 0.029 -1.056 1.00 0.00 O ATOM 67 CB VAL A 5 -19.079 2.112 -0.887 1.00 0.00 C ATOM 68 CG1 VAL A 5 -18.377 2.543 -2.184 1.00 0.00 C ATOM 69 CG2 VAL A 5 -20.519 1.666 -1.181 1.00 0.00 C ATOM 0 H VAL A 5 -18.577 1.888 1.672 1.00 0.00 H new ATOM 0 HA VAL A 5 -18.700 0.014 -0.688 1.00 0.00 H new ATOM 0 HB VAL A 5 -19.075 2.972 -0.217 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -18.918 3.377 -2.631 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -17.356 2.851 -1.960 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -18.359 1.707 -2.883 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -21.064 2.484 -1.653 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -20.504 0.806 -1.850 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -21.012 1.392 -0.249 1.00 0.00 H new ATOM 79 N PRO A 6 -16.108 1.910 0.045 1.00 0.00 N ATOM 80 CA PRO A 6 -14.638 1.942 -0.110 1.00 0.00 C ATOM 81 C PRO A 6 -13.976 1.217 1.051 1.00 0.00 C ATOM 82 O PRO A 6 -13.204 1.773 1.797 1.00 0.00 O ATOM 83 CB PRO A 6 -14.356 3.418 -0.046 1.00 0.00 C ATOM 84 CG PRO A 6 -15.267 3.874 1.030 1.00 0.00 C ATOM 85 CD PRO A 6 -16.568 3.089 0.800 1.00 0.00 C ATOM 0 HA PRO A 6 -14.269 1.462 -1.016 1.00 0.00 H new ATOM 0 HB2 PRO A 6 -13.312 3.621 0.193 1.00 0.00 H new ATOM 0 HB3 PRO A 6 -14.568 3.913 -0.994 1.00 0.00 H new ATOM 0 HG2 PRO A 6 -14.850 3.668 2.016 1.00 0.00 H new ATOM 0 HG3 PRO A 6 -15.438 4.949 0.974 1.00 0.00 H new ATOM 0 HD2 PRO A 6 -17.042 2.808 1.740 1.00 0.00 H new ATOM 0 HD3 PRO A 6 -17.297 3.671 0.237 1.00 0.00 H new ATOM 93 N GLU A 7 -14.309 -0.020 1.218 1.00 0.00 N ATOM 94 CA GLU A 7 -13.738 -0.810 2.331 1.00 0.00 C ATOM 95 C GLU A 7 -12.377 -1.338 1.884 1.00 0.00 C ATOM 96 O GLU A 7 -11.407 -1.263 2.610 1.00 0.00 O ATOM 97 CB GLU A 7 -14.727 -1.950 2.672 1.00 0.00 C ATOM 98 CG GLU A 7 -13.983 -3.219 3.087 1.00 0.00 C ATOM 99 CD GLU A 7 -14.952 -4.188 3.767 1.00 0.00 C ATOM 100 OE1 GLU A 7 -15.785 -4.748 3.073 1.00 0.00 O ATOM 101 OE2 GLU A 7 -14.845 -4.354 4.971 1.00 0.00 O ATOM 0 H GLU A 7 -14.963 -0.528 0.622 1.00 0.00 H new ATOM 0 HA GLU A 7 -13.592 -0.212 3.230 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -15.388 -1.633 3.478 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -15.356 -2.160 1.807 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.535 -3.692 2.213 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -13.168 -2.968 3.766 1.00 0.00 H new ATOM 108 N GLN A 8 -12.283 -1.846 0.685 1.00 0.00 N ATOM 109 CA GLN A 8 -10.965 -2.335 0.213 1.00 0.00 C ATOM 110 C GLN A 8 -9.967 -1.193 0.394 1.00 0.00 C ATOM 111 O GLN A 8 -8.843 -1.388 0.788 1.00 0.00 O ATOM 112 CB GLN A 8 -11.065 -2.751 -1.257 1.00 0.00 C ATOM 113 CG GLN A 8 -12.421 -3.435 -1.495 1.00 0.00 C ATOM 114 CD GLN A 8 -12.334 -4.371 -2.701 1.00 0.00 C ATOM 115 OE1 GLN A 8 -12.456 -3.943 -3.833 1.00 0.00 O ATOM 116 NE2 GLN A 8 -12.127 -5.643 -2.501 1.00 0.00 N ATOM 0 H GLN A 8 -13.053 -1.941 0.023 1.00 0.00 H new ATOM 0 HA GLN A 8 -10.639 -3.207 0.780 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -10.966 -1.878 -1.902 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -10.251 -3.430 -1.512 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -12.713 -3.998 -0.609 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -13.192 -2.683 -1.664 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -12.025 -6.000 -1.551 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -12.067 -6.281 -3.295 1.00 0.00 H new ATOM 125 N VAL A 9 -10.408 0.009 0.148 1.00 0.00 N ATOM 126 CA VAL A 9 -9.540 1.199 0.343 1.00 0.00 C ATOM 127 C VAL A 9 -8.897 1.111 1.721 1.00 0.00 C ATOM 128 O VAL A 9 -7.719 0.870 1.875 1.00 0.00 O ATOM 129 CB VAL A 9 -10.410 2.458 0.326 1.00 0.00 C ATOM 130 CG1 VAL A 9 -9.543 3.690 0.591 1.00 0.00 C ATOM 131 CG2 VAL A 9 -11.145 2.582 -1.015 1.00 0.00 C ATOM 0 H VAL A 9 -11.349 0.218 -0.185 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.786 1.236 -0.444 1.00 0.00 H new ATOM 0 HB VAL A 9 -11.160 2.385 1.114 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -10.167 4.584 0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -9.065 3.596 1.566 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -8.778 3.770 -0.182 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -11.759 3.482 -1.011 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -10.417 2.643 -1.824 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -11.781 1.709 -1.163 1.00 0.00 H new ATOM 141 N ASP A 10 -9.693 1.295 2.731 1.00 0.00 N ATOM 142 CA ASP A 10 -9.189 1.231 4.123 1.00 0.00 C ATOM 143 C ASP A 10 -8.283 0.018 4.279 1.00 0.00 C ATOM 144 O ASP A 10 -7.303 0.060 4.986 1.00 0.00 O ATOM 145 CB ASP A 10 -10.400 1.125 5.047 1.00 0.00 C ATOM 146 CG ASP A 10 -9.948 0.797 6.473 1.00 0.00 C ATOM 147 OD1 ASP A 10 -8.855 1.200 6.833 1.00 0.00 O ATOM 148 OD2 ASP A 10 -10.704 0.149 7.177 1.00 0.00 O ATOM 0 H ASP A 10 -10.691 1.491 2.648 1.00 0.00 H new ATOM 0 HA ASP A 10 -8.609 2.119 4.373 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -10.955 2.063 5.040 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -11.077 0.351 4.685 1.00 0.00 H new ATOM 153 N LYS A 11 -8.582 -1.048 3.600 1.00 0.00 N ATOM 154 CA LYS A 11 -7.710 -2.247 3.690 1.00 0.00 C ATOM 155 C LYS A 11 -6.481 -2.005 2.821 1.00 0.00 C ATOM 156 O LYS A 11 -5.372 -2.329 3.183 1.00 0.00 O ATOM 157 CB LYS A 11 -8.444 -3.479 3.169 1.00 0.00 C ATOM 158 CG LYS A 11 -9.669 -3.781 4.038 1.00 0.00 C ATOM 159 CD LYS A 11 -10.115 -5.235 3.809 1.00 0.00 C ATOM 160 CE LYS A 11 -11.560 -5.423 4.281 1.00 0.00 C ATOM 161 NZ LYS A 11 -11.810 -6.865 4.562 1.00 0.00 N ATOM 0 H LYS A 11 -9.392 -1.142 2.987 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.430 -2.417 4.730 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -8.754 -3.315 2.137 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.771 -4.337 3.167 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.429 -3.624 5.090 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -10.481 -3.097 3.791 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.034 -5.486 2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -9.456 -5.915 4.349 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -11.740 -4.831 5.178 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -12.252 -5.065 3.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.791 -6.991 4.882 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -11.654 -7.419 3.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -11.159 -7.192 5.304 1.00 0.00 H new ATOM 175 N LEU A 12 -6.674 -1.418 1.675 1.00 0.00 N ATOM 176 CA LEU A 12 -5.531 -1.131 0.787 1.00 0.00 C ATOM 177 C LEU A 12 -4.549 -0.287 1.575 1.00 0.00 C ATOM 178 O LEU A 12 -3.411 -0.656 1.761 1.00 0.00 O ATOM 179 CB LEU A 12 -6.030 -0.371 -0.424 1.00 0.00 C ATOM 180 CG LEU A 12 -6.849 -1.248 -1.424 1.00 0.00 C ATOM 181 CD1 LEU A 12 -6.211 -1.143 -2.797 1.00 0.00 C ATOM 182 CD2 LEU A 12 -6.908 -2.743 -1.065 1.00 0.00 C ATOM 0 H LEU A 12 -7.584 -1.125 1.318 1.00 0.00 H new ATOM 0 HA LEU A 12 -5.048 -2.046 0.446 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -6.652 0.459 -0.090 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -5.177 0.060 -0.948 1.00 0.00 H new ATOM 0 HG LEU A 12 -7.869 -0.864 -1.389 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.772 -1.751 -3.507 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.219 -0.103 -3.124 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -5.182 -1.500 -2.748 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -7.496 -3.274 -1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -5.898 -3.152 -1.041 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -7.372 -2.864 -0.086 1.00 0.00 H new ATOM 194 N ILE A 13 -5.002 0.829 2.078 1.00 0.00 N ATOM 195 CA ILE A 13 -4.137 1.701 2.907 1.00 0.00 C ATOM 196 C ILE A 13 -3.222 0.827 3.786 1.00 0.00 C ATOM 197 O ILE A 13 -2.031 1.048 3.876 1.00 0.00 O ATOM 198 CB ILE A 13 -5.080 2.546 3.776 1.00 0.00 C ATOM 199 CG1 ILE A 13 -5.431 3.847 3.051 1.00 0.00 C ATOM 200 CG2 ILE A 13 -4.437 2.864 5.126 1.00 0.00 C ATOM 201 CD1 ILE A 13 -6.210 3.555 1.770 1.00 0.00 C ATOM 0 H ILE A 13 -5.952 1.175 1.944 1.00 0.00 H new ATOM 0 HA ILE A 13 -3.499 2.341 2.297 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.990 1.972 3.953 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -6.023 4.486 3.706 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.519 4.394 2.812 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -5.124 3.463 5.724 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.215 1.935 5.651 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.514 3.421 4.967 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -6.450 4.493 1.269 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -5.604 2.935 1.109 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -7.132 3.029 2.017 1.00 0.00 H new ATOM 213 N GLN A 14 -3.780 -0.168 4.420 1.00 0.00 N ATOM 214 CA GLN A 14 -2.959 -1.056 5.271 1.00 0.00 C ATOM 215 C GLN A 14 -1.889 -1.714 4.408 1.00 0.00 C ATOM 216 O GLN A 14 -0.720 -1.706 4.739 1.00 0.00 O ATOM 217 CB GLN A 14 -3.838 -2.136 5.897 1.00 0.00 C ATOM 218 CG GLN A 14 -5.000 -1.494 6.651 1.00 0.00 C ATOM 219 CD GLN A 14 -6.046 -2.559 6.982 1.00 0.00 C ATOM 220 OE1 GLN A 14 -5.810 -3.737 6.798 1.00 0.00 O ATOM 221 NE2 GLN A 14 -7.201 -2.194 7.465 1.00 0.00 N ATOM 0 H GLN A 14 -4.773 -0.400 4.381 1.00 0.00 H new ATOM 0 HA GLN A 14 -2.494 -0.472 6.065 1.00 0.00 H new ATOM 0 HB2 GLN A 14 -4.220 -2.800 5.121 1.00 0.00 H new ATOM 0 HB3 GLN A 14 -3.246 -2.748 6.578 1.00 0.00 H new ATOM 0 HG2 GLN A 14 -4.639 -1.027 7.567 1.00 0.00 H new ATOM 0 HG3 GLN A 14 -5.448 -0.705 6.046 1.00 0.00 H new ATOM 0 HE21 GLN A 14 -7.400 -1.206 7.620 1.00 0.00 H new ATOM 0 HE22 GLN A 14 -7.906 -2.897 7.688 1.00 0.00 H new ATOM 230 N GLN A 15 -2.272 -2.279 3.293 1.00 0.00 N ATOM 231 CA GLN A 15 -1.256 -2.919 2.424 1.00 0.00 C ATOM 232 C GLN A 15 -0.389 -1.813 1.813 1.00 0.00 C ATOM 233 O GLN A 15 0.802 -1.967 1.647 1.00 0.00 O ATOM 234 CB GLN A 15 -1.951 -3.800 1.353 1.00 0.00 C ATOM 235 CG GLN A 15 -2.169 -3.045 0.031 1.00 0.00 C ATOM 236 CD GLN A 15 -3.258 -3.740 -0.789 1.00 0.00 C ATOM 237 OE1 GLN A 15 -3.766 -4.771 -0.397 1.00 0.00 O ATOM 238 NE2 GLN A 15 -3.638 -3.215 -1.922 1.00 0.00 N ATOM 0 H GLN A 15 -3.233 -2.322 2.954 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.610 -3.585 2.996 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -1.346 -4.687 1.167 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.912 -4.144 1.736 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.456 -2.013 0.234 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.239 -3.011 -0.537 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.211 -2.349 -2.251 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.362 -3.671 -2.478 1.00 0.00 H new ATOM 247 N ALA A 16 -0.977 -0.680 1.522 1.00 0.00 N ATOM 248 CA ALA A 16 -0.181 0.451 0.962 1.00 0.00 C ATOM 249 C ALA A 16 0.950 0.767 1.937 1.00 0.00 C ATOM 250 O ALA A 16 2.100 0.858 1.557 1.00 0.00 O ATOM 251 CB ALA A 16 -1.081 1.681 0.802 1.00 0.00 C ATOM 0 H ALA A 16 -1.971 -0.491 1.648 1.00 0.00 H new ATOM 0 HA ALA A 16 0.226 0.181 -0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -0.499 2.507 0.393 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -1.902 1.445 0.125 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.483 1.967 1.774 1.00 0.00 H new ATOM 257 N THR A 17 0.643 0.913 3.202 1.00 0.00 N ATOM 258 CA THR A 17 1.711 1.191 4.185 1.00 0.00 C ATOM 259 C THR A 17 2.798 0.121 4.016 1.00 0.00 C ATOM 260 O THR A 17 3.975 0.414 4.022 1.00 0.00 O ATOM 261 CB THR A 17 1.092 1.148 5.595 1.00 0.00 C ATOM 262 OG1 THR A 17 0.639 2.447 5.946 1.00 0.00 O ATOM 263 CG2 THR A 17 2.114 0.674 6.627 1.00 0.00 C ATOM 0 H THR A 17 -0.300 0.850 3.586 1.00 0.00 H new ATOM 0 HA THR A 17 2.159 2.173 4.034 1.00 0.00 H new ATOM 0 HB THR A 17 0.258 0.446 5.587 1.00 0.00 H new ATOM 0 HG1 THR A 17 0.243 2.424 6.842 1.00 0.00 H new ATOM 0 HG21 THR A 17 1.652 0.653 7.614 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.458 -0.327 6.366 1.00 0.00 H new ATOM 0 HG23 THR A 17 2.963 1.358 6.639 1.00 0.00 H new ATOM 271 N SER A 18 2.403 -1.113 3.851 1.00 0.00 N ATOM 272 CA SER A 18 3.405 -2.194 3.668 1.00 0.00 C ATOM 273 C SER A 18 4.216 -1.906 2.405 1.00 0.00 C ATOM 274 O SER A 18 5.431 -1.875 2.432 1.00 0.00 O ATOM 275 CB SER A 18 2.682 -3.538 3.524 1.00 0.00 C ATOM 276 OG SER A 18 2.411 -3.783 2.152 1.00 0.00 O ATOM 0 H SER A 18 1.429 -1.416 3.836 1.00 0.00 H new ATOM 0 HA SER A 18 4.071 -2.237 4.530 1.00 0.00 H new ATOM 0 HB2 SER A 18 3.297 -4.340 3.933 1.00 0.00 H new ATOM 0 HB3 SER A 18 1.753 -3.526 4.093 1.00 0.00 H new ATOM 0 HG SER A 18 1.505 -3.478 1.938 1.00 0.00 H new ATOM 282 N ILE A 19 3.553 -1.677 1.296 1.00 0.00 N ATOM 283 CA ILE A 19 4.268 -1.376 0.037 1.00 0.00 C ATOM 284 C ILE A 19 5.361 -0.330 0.318 1.00 0.00 C ATOM 285 O ILE A 19 6.419 -0.349 -0.279 1.00 0.00 O ATOM 286 CB ILE A 19 3.226 -0.843 -0.980 1.00 0.00 C ATOM 287 CG1 ILE A 19 2.588 -2.002 -1.771 1.00 0.00 C ATOM 288 CG2 ILE A 19 3.878 0.125 -1.959 1.00 0.00 C ATOM 289 CD1 ILE A 19 1.511 -2.681 -0.937 1.00 0.00 C ATOM 0 H ILE A 19 2.536 -1.688 1.219 1.00 0.00 H new ATOM 0 HA ILE A 19 4.750 -2.264 -0.372 1.00 0.00 H new ATOM 0 HB ILE A 19 2.452 -0.324 -0.416 1.00 0.00 H new ATOM 0 HG12 ILE A 19 2.156 -1.624 -2.698 1.00 0.00 H new ATOM 0 HG13 ILE A 19 3.353 -2.727 -2.048 1.00 0.00 H new ATOM 0 HG21 ILE A 19 3.130 0.488 -2.664 1.00 0.00 H new ATOM 0 HG22 ILE A 19 4.299 0.968 -1.411 1.00 0.00 H new ATOM 0 HG23 ILE A 19 4.672 -0.387 -2.503 1.00 0.00 H new ATOM 0 HD11 ILE A 19 1.069 -3.497 -1.508 1.00 0.00 H new ATOM 0 HD12 ILE A 19 1.954 -3.076 -0.023 1.00 0.00 H new ATOM 0 HD13 ILE A 19 0.738 -1.957 -0.682 1.00 0.00 H new ATOM 301 N GLU A 20 5.108 0.581 1.217 1.00 0.00 N ATOM 302 CA GLU A 20 6.126 1.623 1.527 1.00 0.00 C ATOM 303 C GLU A 20 7.438 0.942 1.926 1.00 0.00 C ATOM 304 O GLU A 20 8.505 1.317 1.483 1.00 0.00 O ATOM 305 CB GLU A 20 5.612 2.499 2.682 1.00 0.00 C ATOM 306 CG GLU A 20 6.243 3.896 2.607 1.00 0.00 C ATOM 307 CD GLU A 20 6.102 4.601 3.960 1.00 0.00 C ATOM 308 OE1 GLU A 20 4.992 4.664 4.460 1.00 0.00 O ATOM 309 OE2 GLU A 20 7.109 5.063 4.472 1.00 0.00 O ATOM 0 H GLU A 20 4.241 0.649 1.750 1.00 0.00 H new ATOM 0 HA GLU A 20 6.301 2.249 0.652 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.526 2.579 2.632 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.854 2.033 3.637 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.296 3.816 2.336 1.00 0.00 H new ATOM 0 HG3 GLU A 20 5.757 4.483 1.828 1.00 0.00 H new ATOM 316 N ARG A 21 7.362 -0.058 2.760 1.00 0.00 N ATOM 317 CA ARG A 21 8.596 -0.767 3.191 1.00 0.00 C ATOM 318 C ARG A 21 9.094 -1.667 2.054 1.00 0.00 C ATOM 319 O ARG A 21 10.281 -1.830 1.856 1.00 0.00 O ATOM 320 CB ARG A 21 8.283 -1.628 4.423 1.00 0.00 C ATOM 321 CG ARG A 21 7.952 -0.737 5.645 1.00 0.00 C ATOM 322 CD ARG A 21 6.446 -0.466 5.712 1.00 0.00 C ATOM 323 NE ARG A 21 6.142 0.353 6.919 1.00 0.00 N ATOM 324 CZ ARG A 21 6.391 1.634 6.918 1.00 0.00 C ATOM 325 NH1 ARG A 21 6.901 2.200 5.858 1.00 0.00 N ATOM 326 NH2 ARG A 21 6.129 2.351 7.978 1.00 0.00 N ATOM 0 H ARG A 21 6.495 -0.415 3.162 1.00 0.00 H new ATOM 0 HA ARG A 21 9.367 -0.038 3.440 1.00 0.00 H new ATOM 0 HB2 ARG A 21 7.441 -2.286 4.208 1.00 0.00 H new ATOM 0 HB3 ARG A 21 9.136 -2.266 4.653 1.00 0.00 H new ATOM 0 HG2 ARG A 21 8.281 -1.227 6.561 1.00 0.00 H new ATOM 0 HG3 ARG A 21 8.495 0.205 5.575 1.00 0.00 H new ATOM 0 HD2 ARG A 21 6.119 0.057 4.813 1.00 0.00 H new ATOM 0 HD3 ARG A 21 5.898 -1.407 5.750 1.00 0.00 H new ATOM 0 HE ARG A 21 5.739 -0.088 7.746 1.00 0.00 H new ATOM 0 HH11 ARG A 21 7.105 1.641 5.030 1.00 0.00 H new ATOM 0 HH12 ARG A 21 7.095 3.201 5.858 1.00 0.00 H new ATOM 0 HH21 ARG A 21 5.730 1.910 8.806 1.00 0.00 H new ATOM 0 HH22 ARG A 21 6.324 3.352 7.977 1.00 0.00 H new ATOM 340 N LEU A 22 8.196 -2.252 1.306 1.00 0.00 N ATOM 341 CA LEU A 22 8.624 -3.139 0.185 1.00 0.00 C ATOM 342 C LEU A 22 9.297 -2.302 -0.903 1.00 0.00 C ATOM 343 O LEU A 22 10.437 -2.528 -1.257 1.00 0.00 O ATOM 344 CB LEU A 22 7.403 -3.843 -0.413 1.00 0.00 C ATOM 345 CG LEU A 22 6.552 -4.494 0.680 1.00 0.00 C ATOM 346 CD1 LEU A 22 5.637 -5.543 0.052 1.00 0.00 C ATOM 347 CD2 LEU A 22 7.429 -5.176 1.740 1.00 0.00 C ATOM 0 H LEU A 22 7.187 -2.154 1.422 1.00 0.00 H new ATOM 0 HA LEU A 22 9.325 -3.881 0.567 1.00 0.00 H new ATOM 0 HB2 LEU A 22 6.800 -3.124 -0.968 1.00 0.00 H new ATOM 0 HB3 LEU A 22 7.729 -4.602 -1.125 1.00 0.00 H new ATOM 0 HG LEU A 22 5.967 -3.711 1.162 1.00 0.00 H new ATOM 0 HD11 LEU A 22 5.030 -6.008 0.829 1.00 0.00 H new ATOM 0 HD12 LEU A 22 4.986 -5.066 -0.681 1.00 0.00 H new ATOM 0 HD13 LEU A 22 6.241 -6.305 -0.441 1.00 0.00 H new ATOM 0 HD21 LEU A 22 6.794 -5.628 2.502 1.00 0.00 H new ATOM 0 HD22 LEU A 22 8.036 -5.949 1.268 1.00 0.00 H new ATOM 0 HD23 LEU A 22 8.081 -4.436 2.204 1.00 0.00 H new ATOM 359 N CYS A 23 8.594 -1.342 -1.439 1.00 0.00 N ATOM 360 CA CYS A 23 9.176 -0.486 -2.514 1.00 0.00 C ATOM 361 C CYS A 23 10.604 -0.079 -2.145 1.00 0.00 C ATOM 362 O CYS A 23 11.531 -0.284 -2.902 1.00 0.00 O ATOM 363 CB CYS A 23 8.301 0.760 -2.684 1.00 0.00 C ATOM 364 SG CYS A 23 6.928 0.368 -3.794 1.00 0.00 S ATOM 0 H CYS A 23 7.635 -1.112 -1.177 1.00 0.00 H new ATOM 0 HA CYS A 23 9.207 -1.043 -3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 23 7.921 1.088 -1.716 1.00 0.00 H new ATOM 0 HB3 CYS A 23 8.891 1.582 -3.090 1.00 0.00 H new ATOM 0 HG CYS A 23 6.007 1.279 -3.683 1.00 0.00 H new ATOM 370 N GLN A 24 10.794 0.490 -0.987 1.00 0.00 N ATOM 371 CA GLN A 24 12.159 0.896 -0.579 1.00 0.00 C ATOM 372 C GLN A 24 13.108 -0.291 -0.771 1.00 0.00 C ATOM 373 O GLN A 24 14.294 -0.128 -0.968 1.00 0.00 O ATOM 374 CB GLN A 24 12.124 1.312 0.894 1.00 0.00 C ATOM 375 CG GLN A 24 11.576 2.738 1.012 1.00 0.00 C ATOM 376 CD GLN A 24 11.213 3.028 2.470 1.00 0.00 C ATOM 377 OE1 GLN A 24 10.452 2.298 3.076 1.00 0.00 O ATOM 378 NE2 GLN A 24 11.727 4.070 3.062 1.00 0.00 N ATOM 0 H GLN A 24 10.059 0.690 -0.308 1.00 0.00 H new ATOM 0 HA GLN A 24 12.509 1.733 -1.183 1.00 0.00 H new ATOM 0 HB2 GLN A 24 11.499 0.623 1.462 1.00 0.00 H new ATOM 0 HB3 GLN A 24 13.126 1.260 1.321 1.00 0.00 H new ATOM 0 HG2 GLN A 24 12.319 3.454 0.662 1.00 0.00 H new ATOM 0 HG3 GLN A 24 10.697 2.855 0.378 1.00 0.00 H new ATOM 0 HE21 GLN A 24 12.365 4.682 2.554 1.00 0.00 H new ATOM 0 HE22 GLN A 24 11.491 4.273 4.033 1.00 0.00 H new ATOM 387 N HIS A 25 12.587 -1.489 -0.713 1.00 0.00 N ATOM 388 CA HIS A 25 13.440 -2.701 -0.898 1.00 0.00 C ATOM 389 C HIS A 25 13.348 -3.180 -2.351 1.00 0.00 C ATOM 390 O HIS A 25 14.300 -3.134 -3.106 1.00 0.00 O ATOM 391 CB HIS A 25 12.932 -3.815 0.034 1.00 0.00 C ATOM 392 CG HIS A 25 14.036 -4.807 0.303 1.00 0.00 C ATOM 393 ND1 HIS A 25 14.189 -5.428 1.535 1.00 0.00 N ATOM 394 CD2 HIS A 25 15.045 -5.295 -0.492 1.00 0.00 C ATOM 395 CE1 HIS A 25 15.254 -6.247 1.447 1.00 0.00 C ATOM 396 NE2 HIS A 25 15.808 -6.202 0.234 1.00 0.00 N ATOM 0 H HIS A 25 11.600 -1.681 -0.544 1.00 0.00 H new ATOM 0 HA HIS A 25 14.476 -2.458 -0.663 1.00 0.00 H new ATOM 0 HB2 HIS A 25 12.583 -3.384 0.972 1.00 0.00 H new ATOM 0 HB3 HIS A 25 12.080 -4.321 -0.421 1.00 0.00 H new ATOM 0 HD2 HIS A 25 15.218 -5.017 -1.521 1.00 0.00 H new ATOM 0 HE1 HIS A 25 15.615 -6.863 2.257 1.00 0.00 H new ATOM 0 HE2 HIS A 25 16.621 -6.724 -0.092 1.00 0.00 H new ATOM 405 N TYR A 26 12.198 -3.668 -2.720 1.00 0.00 N ATOM 406 CA TYR A 26 11.985 -4.199 -4.098 1.00 0.00 C ATOM 407 C TYR A 26 12.609 -3.282 -5.161 1.00 0.00 C ATOM 408 O TYR A 26 13.583 -3.640 -5.792 1.00 0.00 O ATOM 409 CB TYR A 26 10.475 -4.328 -4.346 1.00 0.00 C ATOM 410 CG TYR A 26 9.955 -5.597 -3.702 1.00 0.00 C ATOM 411 CD1 TYR A 26 9.768 -5.653 -2.316 1.00 0.00 C ATOM 412 CD2 TYR A 26 9.662 -6.715 -4.492 1.00 0.00 C ATOM 413 CE1 TYR A 26 9.288 -6.826 -1.720 1.00 0.00 C ATOM 414 CE2 TYR A 26 9.183 -7.888 -3.896 1.00 0.00 C ATOM 415 CZ TYR A 26 8.996 -7.943 -2.511 1.00 0.00 C ATOM 416 OH TYR A 26 8.523 -9.100 -1.922 1.00 0.00 O ATOM 0 H TYR A 26 11.380 -3.723 -2.114 1.00 0.00 H new ATOM 0 HA TYR A 26 12.471 -5.171 -4.177 1.00 0.00 H new ATOM 0 HB2 TYR A 26 9.955 -3.462 -3.936 1.00 0.00 H new ATOM 0 HB3 TYR A 26 10.273 -4.344 -5.417 1.00 0.00 H new ATOM 0 HD1 TYR A 26 9.994 -4.791 -1.706 1.00 0.00 H new ATOM 0 HD2 TYR A 26 9.805 -6.673 -5.562 1.00 0.00 H new ATOM 0 HE1 TYR A 26 9.143 -6.869 -0.651 1.00 0.00 H new ATOM 0 HE2 TYR A 26 8.958 -8.750 -4.506 1.00 0.00 H new ATOM 0 HH TYR A 26 8.370 -9.779 -2.612 1.00 0.00 H new ATOM 426 N ILE A 27 12.053 -2.119 -5.396 1.00 0.00 N ATOM 427 CA ILE A 27 12.626 -1.228 -6.448 1.00 0.00 C ATOM 428 C ILE A 27 13.721 -0.339 -5.852 1.00 0.00 C ATOM 429 O ILE A 27 14.714 -0.059 -6.496 1.00 0.00 O ATOM 430 CB ILE A 27 11.517 -0.363 -7.057 1.00 0.00 C ATOM 431 CG1 ILE A 27 12.090 0.427 -8.229 1.00 0.00 C ATOM 432 CG2 ILE A 27 10.951 0.584 -6.012 1.00 0.00 C ATOM 433 CD1 ILE A 27 10.964 1.174 -8.941 1.00 0.00 C ATOM 0 H ILE A 27 11.235 -1.752 -4.909 1.00 0.00 H new ATOM 0 HA ILE A 27 13.067 -1.844 -7.231 1.00 0.00 H new ATOM 0 HB ILE A 27 10.709 -1.004 -7.409 1.00 0.00 H new ATOM 0 HG12 ILE A 27 12.840 1.133 -7.873 1.00 0.00 H new ATOM 0 HG13 ILE A 27 12.591 -0.246 -8.925 1.00 0.00 H new ATOM 0 HG21 ILE A 27 10.165 1.192 -6.460 1.00 0.00 H new ATOM 0 HG22 ILE A 27 10.538 0.008 -5.184 1.00 0.00 H new ATOM 0 HG23 ILE A 27 11.744 1.233 -5.641 1.00 0.00 H new ATOM 0 HD11 ILE A 27 11.374 1.738 -9.778 1.00 0.00 H new ATOM 0 HD12 ILE A 27 10.230 0.458 -9.311 1.00 0.00 H new ATOM 0 HD13 ILE A 27 10.483 1.859 -8.243 1.00 0.00 H new ATOM 445 N GLY A 28 13.549 0.108 -4.630 1.00 0.00 N ATOM 446 CA GLY A 28 14.580 0.986 -3.981 1.00 0.00 C ATOM 447 C GLY A 28 13.946 2.324 -3.596 1.00 0.00 C ATOM 448 O GLY A 28 14.198 2.860 -2.534 1.00 0.00 O ATOM 0 H GLY A 28 12.735 -0.098 -4.050 1.00 0.00 H new ATOM 0 HA2 GLY A 28 14.984 0.496 -3.096 1.00 0.00 H new ATOM 0 HA3 GLY A 28 15.414 1.150 -4.663 1.00 0.00 H new ATOM 452 N TRP A 29 13.132 2.866 -4.464 1.00 0.00 N ATOM 453 CA TRP A 29 12.466 4.180 -4.196 1.00 0.00 C ATOM 454 C TRP A 29 10.947 4.007 -4.313 1.00 0.00 C ATOM 455 O TRP A 29 10.439 2.907 -4.265 1.00 0.00 O ATOM 456 CB TRP A 29 12.958 5.197 -5.233 1.00 0.00 C ATOM 457 CG TRP A 29 12.560 4.745 -6.600 1.00 0.00 C ATOM 458 CD1 TRP A 29 13.021 3.630 -7.208 1.00 0.00 C ATOM 459 CD2 TRP A 29 11.646 5.375 -7.545 1.00 0.00 C ATOM 460 NE1 TRP A 29 12.417 3.512 -8.445 1.00 0.00 N ATOM 461 CE2 TRP A 29 11.569 4.564 -8.701 1.00 0.00 C ATOM 462 CE3 TRP A 29 10.874 6.549 -7.508 1.00 0.00 C ATOM 463 CZ2 TRP A 29 10.759 4.903 -9.782 1.00 0.00 C ATOM 464 CZ3 TRP A 29 10.056 6.896 -8.598 1.00 0.00 C ATOM 465 CH2 TRP A 29 9.998 6.072 -9.732 1.00 0.00 C ATOM 0 H TRP A 29 12.895 2.448 -5.364 1.00 0.00 H new ATOM 0 HA TRP A 29 12.708 4.532 -3.193 1.00 0.00 H new ATOM 0 HB2 TRP A 29 12.534 6.179 -5.025 1.00 0.00 H new ATOM 0 HB3 TRP A 29 14.042 5.299 -5.173 1.00 0.00 H new ATOM 0 HD1 TRP A 29 13.744 2.943 -6.794 1.00 0.00 H new ATOM 0 HE1 TRP A 29 12.580 2.739 -9.090 1.00 0.00 H new ATOM 0 HE3 TRP A 29 10.909 7.188 -6.638 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 10.720 4.266 -10.653 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 9.469 7.802 -8.562 1.00 0.00 H new ATOM 0 HH2 TRP A 29 9.366 6.342 -10.565 1.00 0.00 H new ATOM 476 N CYS A 30 10.220 5.085 -4.459 1.00 0.00 N ATOM 477 CA CYS A 30 8.732 4.989 -4.575 1.00 0.00 C ATOM 478 C CYS A 30 8.347 4.887 -6.066 1.00 0.00 C ATOM 479 O CYS A 30 8.501 5.839 -6.797 1.00 0.00 O ATOM 480 CB CYS A 30 8.115 6.259 -3.981 1.00 0.00 C ATOM 481 SG CYS A 30 9.118 7.691 -4.449 1.00 0.00 S ATOM 0 H CYS A 30 10.594 6.033 -4.503 1.00 0.00 H new ATOM 0 HA CYS A 30 8.368 4.110 -4.043 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.094 6.383 -4.341 1.00 0.00 H new ATOM 0 HB3 CYS A 30 8.062 6.177 -2.895 1.00 0.00 H new ATOM 0 HG CYS A 30 8.455 8.429 -5.290 1.00 0.00 H new ATOM 487 N PRO A 31 7.851 3.757 -6.534 1.00 0.00 N ATOM 488 CA PRO A 31 7.480 3.607 -7.966 1.00 0.00 C ATOM 489 C PRO A 31 6.160 4.318 -8.287 1.00 0.00 C ATOM 490 O PRO A 31 6.002 4.919 -9.331 1.00 0.00 O ATOM 491 CB PRO A 31 7.360 2.090 -8.173 1.00 0.00 C ATOM 492 CG PRO A 31 7.094 1.509 -6.814 1.00 0.00 C ATOM 493 CD PRO A 31 7.575 2.533 -5.768 1.00 0.00 C ATOM 0 HA PRO A 31 8.218 4.060 -8.628 1.00 0.00 H new ATOM 0 HB2 PRO A 31 6.551 1.853 -8.864 1.00 0.00 H new ATOM 0 HB3 PRO A 31 8.275 1.681 -8.601 1.00 0.00 H new ATOM 0 HG2 PRO A 31 6.031 1.302 -6.687 1.00 0.00 H new ATOM 0 HG3 PRO A 31 7.620 0.562 -6.693 1.00 0.00 H new ATOM 0 HD2 PRO A 31 6.814 2.707 -5.007 1.00 0.00 H new ATOM 0 HD3 PRO A 31 8.468 2.180 -5.252 1.00 0.00 H new ATOM 501 N PHE A 32 5.214 4.252 -7.390 1.00 0.00 N ATOM 502 CA PHE A 32 3.908 4.914 -7.622 1.00 0.00 C ATOM 503 C PHE A 32 4.018 6.392 -7.248 1.00 0.00 C ATOM 504 O PHE A 32 4.017 7.260 -8.098 1.00 0.00 O ATOM 505 CB PHE A 32 2.846 4.239 -6.753 1.00 0.00 C ATOM 506 CG PHE A 32 2.463 2.911 -7.363 1.00 0.00 C ATOM 507 CD1 PHE A 32 1.563 2.868 -8.434 1.00 0.00 C ATOM 508 CD2 PHE A 32 3.007 1.723 -6.859 1.00 0.00 C ATOM 509 CE1 PHE A 32 1.208 1.639 -9.002 1.00 0.00 C ATOM 510 CE2 PHE A 32 2.652 0.494 -7.426 1.00 0.00 C ATOM 511 CZ PHE A 32 1.752 0.452 -8.497 1.00 0.00 C ATOM 0 H PHE A 32 5.295 3.762 -6.499 1.00 0.00 H new ATOM 0 HA PHE A 32 3.628 4.828 -8.672 1.00 0.00 H new ATOM 0 HB2 PHE A 32 3.228 4.090 -5.743 1.00 0.00 H new ATOM 0 HB3 PHE A 32 1.968 4.880 -6.670 1.00 0.00 H new ATOM 0 HD1 PHE A 32 1.142 3.784 -8.822 1.00 0.00 H new ATOM 0 HD2 PHE A 32 3.701 1.755 -6.032 1.00 0.00 H new ATOM 0 HE1 PHE A 32 0.515 1.606 -9.829 1.00 0.00 H new ATOM 0 HE2 PHE A 32 3.072 -0.422 -7.037 1.00 0.00 H new ATOM 0 HZ PHE A 32 1.477 -0.497 -8.934 1.00 0.00 H new ATOM 521 N TRP A 33 4.116 6.685 -5.977 1.00 0.00 N ATOM 522 CA TRP A 33 4.232 8.103 -5.530 1.00 0.00 C ATOM 523 C TRP A 33 5.706 8.431 -5.271 1.00 0.00 C ATOM 524 O TRP A 33 6.466 8.438 -6.225 1.00 0.00 O ATOM 525 CB TRP A 33 3.417 8.290 -4.244 1.00 0.00 C ATOM 526 CG TRP A 33 3.535 7.069 -3.390 1.00 0.00 C ATOM 527 CD1 TRP A 33 4.476 6.873 -2.439 1.00 0.00 C ATOM 528 CD2 TRP A 33 2.699 5.876 -3.391 1.00 0.00 C ATOM 529 NE1 TRP A 33 4.269 5.636 -1.854 1.00 0.00 N ATOM 530 CE2 TRP A 33 3.187 4.985 -2.407 1.00 0.00 C ATOM 531 CE3 TRP A 33 1.577 5.484 -4.142 1.00 0.00 C ATOM 532 CZ2 TRP A 33 2.585 3.750 -2.175 1.00 0.00 C ATOM 533 CZ3 TRP A 33 0.966 4.239 -3.912 1.00 0.00 C ATOM 534 CH2 TRP A 33 1.471 3.373 -2.929 1.00 0.00 C ATOM 535 OXT TRP A 33 6.049 8.668 -4.125 1.00 0.00 O ATOM 0 H TRP A 33 4.121 5.996 -5.225 1.00 0.00 H new ATOM 0 HA TRP A 33 3.848 8.772 -6.300 1.00 0.00 H new ATOM 0 HB2 TRP A 33 3.776 9.163 -3.699 1.00 0.00 H new ATOM 0 HB3 TRP A 33 2.371 8.475 -4.489 1.00 0.00 H new ATOM 0 HD1 TRP A 33 5.261 7.568 -2.179 1.00 0.00 H new ATOM 0 HE1 TRP A 33 4.846 5.253 -1.105 1.00 0.00 H new ATOM 0 HE3 TRP A 33 1.182 6.144 -4.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 33 2.977 3.088 -1.417 1.00 0.00 H new ATOM 0 HZ3 TRP A 33 0.104 3.947 -4.494 1.00 0.00 H new ATOM 0 HH2 TRP A 33 0.999 2.417 -2.756 1.00 0.00 H new TER 546 TRP A 33