USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 411 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 7 TYR OH : rot 52:sc= -4.01! USER MOD Single : A 16 LYS NZ :NH3+ -143:sc= -3.14 (180deg=-6.31!) USER MOD Single : A 19 LYS NZ :NH3+ -127:sc= 0.458 (180deg=-1.25!) USER MOD Single : A 21 LYS NZ :NH3+ 166:sc= -0.047 (180deg=-0.317) USER MOD Single : A 25 TYR OH : rot -43:sc= -12.5! USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 CYS SG : rot 30:sc= -0.264 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ 165:sc= -0.0276 (180deg=-0.278) USER MOD Single : A 51 TYR OH : rot -66:sc= 0.0829 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 -18.701 8.410 3.236 1.00 1.80 N ATOM 39 CA VAL A 4 -19.562 9.330 2.517 1.00 1.52 C ATOM 40 C VAL A 4 -20.679 8.574 1.806 1.00 1.35 C ATOM 41 O VAL A 4 -21.832 8.584 2.240 1.00 1.75 O ATOM 42 CB VAL A 4 -18.761 10.185 1.505 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.691 11.040 0.656 1.00 2.08 C ATOM 44 CG2 VAL A 4 -17.771 11.064 2.249 1.00 1.97 C ATOM 0 HA VAL A 4 -20.005 10.006 3.248 1.00 1.52 H new ATOM 0 HB VAL A 4 -18.218 9.515 0.838 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -19.103 11.631 -0.046 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -20.375 10.395 0.104 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.262 11.707 1.301 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.209 11.665 1.534 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.310 11.722 2.931 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.083 10.437 2.817 1.00 1.97 H new ATOM 54 N PHE A 5 -20.320 7.913 0.711 1.00 1.32 N ATOM 55 CA PHE A 5 -21.258 7.162 -0.044 1.00 1.88 C ATOM 56 C PHE A 5 -21.688 5.939 0.777 1.00 1.68 C ATOM 57 O PHE A 5 -21.746 5.979 2.007 1.00 1.78 O ATOM 58 CB PHE A 5 -20.624 6.782 -1.387 1.00 2.50 C ATOM 59 CG PHE A 5 -21.619 6.655 -2.508 1.00 2.99 C ATOM 60 CD1 PHE A 5 -22.618 7.600 -2.676 1.00 3.34 C ATOM 61 CD2 PHE A 5 -21.551 5.591 -3.395 1.00 3.37 C ATOM 62 CE1 PHE A 5 -23.531 7.487 -3.707 1.00 4.01 C ATOM 63 CE2 PHE A 5 -22.464 5.474 -4.427 1.00 3.96 C ATOM 64 CZ PHE A 5 -23.461 6.418 -4.577 1.00 4.27 C ATOM 0 H PHE A 5 -19.370 7.896 0.341 1.00 1.32 H new ATOM 0 HA PHE A 5 -22.154 7.744 -0.259 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -19.882 7.534 -1.655 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -20.094 5.836 -1.274 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -22.684 8.434 -1.993 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -20.777 4.846 -3.279 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -24.300 8.235 -3.832 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -22.397 4.645 -5.116 1.00 3.96 H new ATOM 0 HZ PHE A 5 -24.184 6.320 -5.373 1.00 4.27 H new ATOM 74 N GLU A 6 -21.980 4.862 0.065 1.00 1.60 N ATOM 75 CA GLU A 6 -22.395 3.631 0.665 1.00 1.52 C ATOM 76 C GLU A 6 -21.184 2.763 0.994 1.00 1.24 C ATOM 77 O GLU A 6 -21.137 2.083 2.020 1.00 1.24 O ATOM 78 CB GLU A 6 -23.330 2.929 -0.292 1.00 1.66 C ATOM 79 CG GLU A 6 -22.633 2.379 -1.522 1.00 2.10 C ATOM 80 CD GLU A 6 -23.537 1.502 -2.367 1.00 2.44 C ATOM 81 OE1 GLU A 6 -24.585 2.002 -2.828 1.00 2.75 O ATOM 82 OE2 GLU A 6 -23.198 0.318 -2.565 1.00 2.84 O ATOM 0 H GLU A 6 -21.931 4.831 -0.953 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.916 3.825 1.603 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -23.826 2.112 0.231 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -24.107 3.626 -0.605 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -22.268 3.208 -2.129 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -21.761 1.803 -1.213 1.00 2.10 H new ATOM 89 N TYR A 7 -20.211 2.811 0.093 1.00 1.11 N ATOM 90 CA TYR A 7 -18.970 2.058 0.215 1.00 0.94 C ATOM 91 C TYR A 7 -19.206 0.555 0.297 1.00 0.89 C ATOM 92 O TYR A 7 -18.744 -0.106 1.227 1.00 1.24 O ATOM 93 CB TYR A 7 -18.141 2.545 1.405 1.00 1.04 C ATOM 94 CG TYR A 7 -16.944 3.359 0.977 1.00 0.98 C ATOM 95 CD1 TYR A 7 -16.171 2.990 -0.115 1.00 0.85 C ATOM 96 CD2 TYR A 7 -16.576 4.497 1.684 1.00 1.26 C ATOM 97 CE1 TYR A 7 -15.067 3.728 -0.488 1.00 1.02 C ATOM 98 CE2 TYR A 7 -15.482 5.240 1.315 1.00 1.37 C ATOM 99 CZ TYR A 7 -14.760 4.858 0.153 1.00 1.27 C ATOM 100 OH TYR A 7 -13.627 5.586 -0.134 1.00 1.49 O ATOM 0 H TYR A 7 -20.262 3.380 -0.752 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.403 2.242 -0.697 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -18.770 3.146 2.061 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.804 1.686 1.986 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.438 2.111 -0.682 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -17.161 4.803 2.539 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -14.447 3.389 -1.304 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -15.177 6.097 1.896 1.00 1.37 H new ATOM 0 HH TYR A 7 -13.583 5.756 -1.098 1.00 1.49 H new ATOM 110 N ALA A 8 -19.920 0.015 -0.682 1.00 0.77 N ATOM 111 CA ALA A 8 -20.206 -1.410 -0.722 1.00 0.72 C ATOM 112 C ALA A 8 -19.805 -1.977 -2.074 1.00 0.62 C ATOM 113 O ALA A 8 -20.573 -2.706 -2.703 1.00 0.69 O ATOM 114 CB ALA A 8 -21.676 -1.673 -0.435 1.00 0.89 C ATOM 0 H ALA A 8 -20.312 0.545 -1.460 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.624 -1.909 0.052 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.867 -2.745 -0.470 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.927 -1.292 0.555 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.288 -1.171 -1.184 1.00 0.89 H new ATOM 120 N GLU A 9 -18.597 -1.648 -2.520 1.00 0.57 N ATOM 121 CA GLU A 9 -18.113 -2.140 -3.789 1.00 0.59 C ATOM 122 C GLU A 9 -17.900 -3.638 -3.689 1.00 0.51 C ATOM 123 O GLU A 9 -18.128 -4.383 -4.641 1.00 0.56 O ATOM 124 CB GLU A 9 -16.815 -1.449 -4.230 1.00 0.71 C ATOM 125 CG GLU A 9 -16.108 -0.613 -3.177 1.00 0.64 C ATOM 126 CD GLU A 9 -16.824 0.707 -2.957 1.00 0.75 C ATOM 127 OE1 GLU A 9 -16.621 1.636 -3.768 1.00 1.19 O ATOM 128 OE2 GLU A 9 -17.616 0.795 -2.001 1.00 1.28 O ATOM 0 H GLU A 9 -17.944 -1.046 -2.019 1.00 0.57 H new ATOM 0 HA GLU A 9 -18.863 -1.913 -4.546 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -16.122 -2.214 -4.582 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -17.041 -0.807 -5.082 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -16.062 -1.166 -2.239 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -15.080 -0.426 -3.487 1.00 0.64 H new ATOM 135 N VAL A 10 -17.475 -4.056 -2.505 1.00 0.43 N ATOM 136 CA VAL A 10 -17.237 -5.457 -2.205 1.00 0.42 C ATOM 137 C VAL A 10 -16.448 -6.134 -3.304 1.00 0.46 C ATOM 138 O VAL A 10 -16.670 -7.299 -3.618 1.00 0.53 O ATOM 139 CB VAL A 10 -18.564 -6.163 -1.981 1.00 0.52 C ATOM 140 CG1 VAL A 10 -19.354 -6.304 -3.277 1.00 0.94 C ATOM 141 CG2 VAL A 10 -18.367 -7.507 -1.298 1.00 1.06 C ATOM 0 H VAL A 10 -17.285 -3.429 -1.724 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.640 -5.518 -1.295 1.00 0.42 H new ATOM 0 HB VAL A 10 -19.155 -5.538 -1.312 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -20.296 -6.814 -3.075 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.557 -5.315 -3.689 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.774 -6.884 -3.995 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -19.335 -7.986 -1.152 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.737 -8.143 -1.921 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -17.887 -7.357 -0.331 1.00 1.06 H new ATOM 151 N ASP A 11 -15.525 -5.363 -3.850 1.00 0.45 N ATOM 152 CA ASP A 11 -14.621 -5.799 -4.943 1.00 0.53 C ATOM 153 C ASP A 11 -14.034 -4.605 -5.764 1.00 0.54 C ATOM 154 O ASP A 11 -13.432 -4.819 -6.813 1.00 0.68 O ATOM 155 CB ASP A 11 -15.327 -6.758 -5.915 1.00 0.64 C ATOM 156 CG ASP A 11 -14.404 -7.297 -6.994 1.00 1.20 C ATOM 157 OD1 ASP A 11 -13.172 -7.156 -6.842 1.00 1.94 O ATOM 158 OD2 ASP A 11 -14.910 -7.829 -8.003 1.00 1.69 O ATOM 0 H ASP A 11 -15.366 -4.400 -3.555 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.799 -6.313 -4.444 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -15.746 -7.593 -5.353 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -16.162 -6.239 -6.385 1.00 0.64 H new ATOM 163 N GLU A 12 -14.224 -3.355 -5.309 1.00 0.49 N ATOM 164 CA GLU A 12 -13.723 -2.162 -6.043 1.00 0.54 C ATOM 165 C GLU A 12 -13.318 -1.012 -5.098 1.00 0.50 C ATOM 166 O GLU A 12 -13.930 0.053 -5.118 1.00 0.60 O ATOM 167 CB GLU A 12 -14.824 -1.649 -6.940 1.00 0.64 C ATOM 168 CG GLU A 12 -15.357 -2.677 -7.926 1.00 1.27 C ATOM 169 CD GLU A 12 -14.374 -2.980 -9.041 1.00 1.74 C ATOM 170 OE1 GLU A 12 -13.232 -3.383 -8.734 1.00 2.23 O ATOM 171 OE2 GLU A 12 -14.744 -2.816 -10.222 1.00 2.26 O ATOM 0 H GLU A 12 -14.717 -3.137 -4.443 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.842 -2.473 -6.604 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -15.648 -1.297 -6.319 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -14.453 -0.788 -7.496 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -15.592 -3.598 -7.393 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -16.289 -2.312 -8.358 1.00 1.27 H new ATOM 178 N ILE A 13 -12.298 -1.258 -4.286 1.00 0.42 N ATOM 179 CA ILE A 13 -11.766 -0.340 -3.300 1.00 0.38 C ATOM 180 C ILE A 13 -12.825 0.406 -2.490 1.00 0.39 C ATOM 181 O ILE A 13 -13.657 1.141 -3.016 1.00 0.52 O ATOM 182 CB ILE A 13 -10.764 0.651 -3.918 1.00 0.48 C ATOM 183 CG1 ILE A 13 -11.437 1.750 -4.751 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.770 -0.110 -4.780 1.00 0.95 C ATOM 185 CD1 ILE A 13 -11.959 2.910 -3.931 1.00 1.56 C ATOM 0 H ILE A 13 -11.799 -2.147 -4.302 1.00 0.42 H new ATOM 0 HA ILE A 13 -11.241 -0.980 -2.591 1.00 0.38 H new ATOM 0 HB ILE A 13 -10.256 1.150 -3.093 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -10.722 2.127 -5.482 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -12.264 1.313 -5.311 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -9.059 0.590 -5.219 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -9.235 -0.834 -4.165 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -10.303 -0.632 -5.575 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -12.420 3.644 -4.592 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -12.700 2.548 -3.218 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -11.134 3.375 -3.392 1.00 1.56 H new ATOM 197 N VAL A 14 -12.736 0.225 -1.177 1.00 0.33 N ATOM 198 CA VAL A 14 -13.620 0.897 -0.239 1.00 0.37 C ATOM 199 C VAL A 14 -12.795 1.833 0.631 1.00 0.37 C ATOM 200 O VAL A 14 -13.323 2.799 1.178 1.00 0.48 O ATOM 201 CB VAL A 14 -14.448 -0.093 0.648 1.00 0.38 C ATOM 202 CG1 VAL A 14 -14.392 0.229 2.147 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.896 -0.095 0.209 1.00 0.51 C ATOM 0 H VAL A 14 -12.051 -0.390 -0.737 1.00 0.33 H new ATOM 0 HA VAL A 14 -14.351 1.460 -0.819 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.991 -1.073 0.508 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.988 -0.498 2.698 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -13.358 0.185 2.490 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.790 1.229 2.319 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.464 -0.786 0.832 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -16.309 0.909 0.312 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.960 -0.409 -0.833 1.00 0.51 H new ATOM 213 N GLU A 15 -11.504 1.544 0.795 1.00 0.28 N ATOM 214 CA GLU A 15 -10.710 2.399 1.639 1.00 0.30 C ATOM 215 C GLU A 15 -9.297 2.613 1.107 1.00 0.31 C ATOM 216 O GLU A 15 -9.005 2.326 -0.054 1.00 0.56 O ATOM 217 CB GLU A 15 -10.652 1.853 3.066 1.00 0.33 C ATOM 218 CG GLU A 15 -10.947 2.922 4.109 1.00 0.77 C ATOM 219 CD GLU A 15 -10.900 2.387 5.528 1.00 1.01 C ATOM 220 OE1 GLU A 15 -9.833 1.880 5.935 1.00 1.44 O ATOM 221 OE2 GLU A 15 -11.929 2.474 6.229 1.00 1.34 O ATOM 0 H GLU A 15 -11.013 0.757 0.370 1.00 0.28 H new ATOM 0 HA GLU A 15 -11.205 3.370 1.641 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -11.370 1.040 3.170 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.664 1.432 3.251 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -10.225 3.732 4.007 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -11.932 3.347 3.918 1.00 0.77 H new ATOM 228 N LYS A 16 -8.434 3.139 1.978 1.00 0.26 N ATOM 229 CA LYS A 16 -7.049 3.433 1.634 1.00 0.29 C ATOM 230 C LYS A 16 -6.345 4.090 2.819 1.00 0.47 C ATOM 231 O LYS A 16 -6.789 3.967 3.961 1.00 0.82 O ATOM 232 CB LYS A 16 -7.020 4.388 0.449 1.00 0.45 C ATOM 233 CG LYS A 16 -7.518 5.791 0.773 1.00 0.89 C ATOM 234 CD LYS A 16 -6.590 6.857 0.221 1.00 1.44 C ATOM 235 CE LYS A 16 -6.199 7.865 1.288 1.00 2.23 C ATOM 236 NZ LYS A 16 -7.388 8.438 1.974 1.00 3.04 N ATOM 0 H LYS A 16 -8.679 3.372 2.940 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.538 2.504 1.380 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.999 4.454 0.073 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.629 3.973 -0.354 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -8.517 5.928 0.358 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -7.603 5.907 1.854 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -5.693 6.386 -0.182 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -7.078 7.373 -0.606 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -5.553 7.384 2.023 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -5.620 8.669 0.833 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -7.219 9.443 2.181 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -8.221 8.347 1.358 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -7.557 7.925 2.863 1.00 3.04 H new ATOM 250 N ARG A 17 -5.269 4.825 2.537 1.00 0.44 N ATOM 251 CA ARG A 17 -4.543 5.537 3.559 1.00 0.63 C ATOM 252 C ARG A 17 -3.822 4.572 4.491 1.00 1.08 C ATOM 253 O ARG A 17 -3.890 4.706 5.712 1.00 1.89 O ATOM 254 CB ARG A 17 -5.495 6.410 4.362 1.00 1.24 C ATOM 255 CG ARG A 17 -4.799 7.583 5.003 1.00 2.28 C ATOM 256 CD ARG A 17 -4.354 8.602 3.965 1.00 3.13 C ATOM 257 NE ARG A 17 -3.755 9.781 4.579 1.00 3.73 N ATOM 258 CZ ARG A 17 -3.270 10.809 3.888 1.00 4.40 C ATOM 259 NH1 ARG A 17 -3.310 10.795 2.562 1.00 4.67 N ATOM 260 NH2 ARG A 17 -2.747 11.849 4.521 1.00 5.19 N ATOM 0 H ARG A 17 -4.888 4.936 1.597 1.00 0.44 H new ATOM 0 HA ARG A 17 -3.798 6.165 3.070 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -6.288 6.774 3.709 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -5.971 5.807 5.135 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -5.470 8.059 5.718 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -3.933 7.232 5.564 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -3.635 8.140 3.289 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -5.211 8.903 3.362 1.00 3.13 H new ATOM 0 HE ARG A 17 -3.705 9.820 5.597 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -3.713 9.996 2.072 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -2.938 11.583 2.032 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -2.716 11.863 5.540 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -2.376 12.636 3.989 1.00 5.19 H new ATOM 274 N GLY A 18 -3.141 3.597 3.905 1.00 1.31 N ATOM 275 CA GLY A 18 -2.423 2.618 4.696 1.00 2.00 C ATOM 276 C GLY A 18 -1.461 3.263 5.673 1.00 2.22 C ATOM 277 O GLY A 18 -1.495 4.475 5.877 1.00 2.45 O ATOM 0 H GLY A 18 -3.073 3.466 2.896 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -3.137 2.003 5.244 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -1.872 1.952 4.033 1.00 2.00 H new ATOM 281 N LYS A 19 -0.598 2.456 6.278 1.00 2.48 N ATOM 282 CA LYS A 19 0.365 2.977 7.236 1.00 2.97 C ATOM 283 C LYS A 19 1.354 3.920 6.555 1.00 2.66 C ATOM 284 O LYS A 19 1.143 4.335 5.415 1.00 2.54 O ATOM 285 CB LYS A 19 1.087 1.827 7.951 1.00 3.46 C ATOM 286 CG LYS A 19 1.848 0.895 7.027 1.00 4.17 C ATOM 287 CD LYS A 19 2.512 -0.227 7.808 1.00 4.98 C ATOM 288 CE LYS A 19 3.389 -1.089 6.916 1.00 5.96 C ATOM 289 NZ LYS A 19 4.509 -0.309 6.322 1.00 6.54 N ATOM 0 H LYS A 19 -0.546 1.449 6.124 1.00 2.48 H new ATOM 0 HA LYS A 19 -0.173 3.554 7.988 1.00 2.97 H new ATOM 0 HB2 LYS A 19 1.783 2.247 8.678 1.00 3.46 H new ATOM 0 HB3 LYS A 19 0.354 1.246 8.510 1.00 3.46 H new ATOM 0 HG2 LYS A 19 1.166 0.474 6.288 1.00 4.17 H new ATOM 0 HG3 LYS A 19 2.604 1.458 6.479 1.00 4.17 H new ATOM 0 HD2 LYS A 19 3.115 0.196 8.612 1.00 4.98 H new ATOM 0 HD3 LYS A 19 1.747 -0.847 8.276 1.00 4.98 H new ATOM 0 HE2 LYS A 19 3.792 -1.920 7.496 1.00 5.96 H new ATOM 0 HE3 LYS A 19 2.784 -1.521 6.119 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 4.509 -0.433 5.289 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 4.389 0.699 6.550 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 5.412 -0.647 6.711 1.00 6.54 H new ATOM 303 N GLY A 20 2.415 4.279 7.266 1.00 2.95 N ATOM 304 CA GLY A 20 3.400 5.196 6.724 1.00 3.08 C ATOM 305 C GLY A 20 3.991 4.755 5.398 1.00 2.93 C ATOM 306 O GLY A 20 4.370 5.594 4.580 1.00 3.38 O ATOM 0 H GLY A 20 2.612 3.951 8.211 1.00 2.95 H new ATOM 0 HA2 GLY A 20 2.938 6.175 6.596 1.00 3.08 H new ATOM 0 HA3 GLY A 20 4.206 5.316 7.447 1.00 3.08 H new ATOM 310 N LYS A 21 4.106 3.448 5.187 1.00 2.71 N ATOM 311 CA LYS A 21 4.699 2.941 3.950 1.00 2.99 C ATOM 312 C LYS A 21 3.958 1.728 3.391 1.00 2.67 C ATOM 313 O LYS A 21 4.586 0.733 3.034 1.00 3.19 O ATOM 314 CB LYS A 21 6.165 2.575 4.190 1.00 3.64 C ATOM 315 CG LYS A 21 7.025 3.750 4.623 1.00 4.42 C ATOM 316 CD LYS A 21 7.107 4.812 3.540 1.00 5.23 C ATOM 317 CE LYS A 21 7.960 5.989 3.982 1.00 5.87 C ATOM 318 NZ LYS A 21 9.329 5.562 4.383 1.00 6.40 N ATOM 0 H LYS A 21 3.803 2.729 5.843 1.00 2.71 H new ATOM 0 HA LYS A 21 4.621 3.738 3.211 1.00 2.99 H new ATOM 0 HB2 LYS A 21 6.216 1.798 4.953 1.00 3.64 H new ATOM 0 HB3 LYS A 21 6.579 2.151 3.275 1.00 3.64 H new ATOM 0 HG2 LYS A 21 6.613 4.188 5.532 1.00 4.42 H new ATOM 0 HG3 LYS A 21 8.028 3.398 4.865 1.00 4.42 H new ATOM 0 HD2 LYS A 21 7.526 4.377 2.633 1.00 5.23 H new ATOM 0 HD3 LYS A 21 6.104 5.160 3.293 1.00 5.23 H new ATOM 0 HE2 LYS A 21 8.029 6.713 3.170 1.00 5.87 H new ATOM 0 HE3 LYS A 21 7.477 6.493 4.819 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 9.947 6.396 4.449 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 9.288 5.088 5.308 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 9.709 4.904 3.673 1.00 6.40 H new ATOM 332 N ASP A 22 2.634 1.811 3.297 1.00 2.05 N ATOM 333 CA ASP A 22 1.849 0.701 2.756 1.00 1.82 C ATOM 334 C ASP A 22 0.401 1.089 2.496 1.00 1.49 C ATOM 335 O ASP A 22 -0.526 0.448 2.990 1.00 1.91 O ATOM 336 CB ASP A 22 1.906 -0.519 3.679 1.00 2.35 C ATOM 337 CG ASP A 22 3.080 -1.428 3.368 1.00 2.77 C ATOM 338 OD1 ASP A 22 3.155 -1.934 2.230 1.00 3.28 O ATOM 339 OD2 ASP A 22 3.925 -1.632 4.264 1.00 3.13 O ATOM 0 H ASP A 22 2.086 2.622 3.583 1.00 2.05 H new ATOM 0 HA ASP A 22 2.301 0.442 1.798 1.00 1.82 H new ATOM 0 HB2 ASP A 22 1.974 -0.185 4.714 1.00 2.35 H new ATOM 0 HB3 ASP A 22 0.979 -1.084 3.587 1.00 2.35 H new ATOM 344 N VAL A 23 0.217 2.118 1.685 1.00 0.98 N ATOM 345 CA VAL A 23 -1.108 2.574 1.313 1.00 0.77 C ATOM 346 C VAL A 23 -1.581 1.817 0.080 1.00 0.57 C ATOM 347 O VAL A 23 -0.827 1.654 -0.876 1.00 0.70 O ATOM 348 CB VAL A 23 -1.105 4.082 1.020 1.00 0.90 C ATOM 349 CG1 VAL A 23 -2.476 4.551 0.551 1.00 1.50 C ATOM 350 CG2 VAL A 23 -0.661 4.862 2.248 1.00 1.54 C ATOM 0 H VAL A 23 0.977 2.656 1.270 1.00 0.98 H new ATOM 0 HA VAL A 23 -1.785 2.384 2.146 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.394 4.270 0.216 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -2.445 5.622 0.351 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.750 4.019 -0.360 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -3.215 4.348 1.326 1.00 1.50 H new ATOM 0 HG21 VAL A 23 -0.665 5.928 2.023 1.00 1.54 H new ATOM 0 HG22 VAL A 23 -1.346 4.663 3.073 1.00 1.54 H new ATOM 0 HG23 VAL A 23 0.346 4.554 2.530 1.00 1.54 H new ATOM 360 N GLU A 24 -2.825 1.359 0.102 1.00 0.53 N ATOM 361 CA GLU A 24 -3.384 0.623 -1.016 1.00 0.45 C ATOM 362 C GLU A 24 -4.900 0.769 -1.024 1.00 0.44 C ATOM 363 O GLU A 24 -5.490 1.286 -0.078 1.00 0.47 O ATOM 364 CB GLU A 24 -2.952 -0.860 -0.975 1.00 0.66 C ATOM 365 CG GLU A 24 -3.352 -1.638 -2.207 1.00 1.82 C ATOM 366 CD GLU A 24 -4.726 -2.213 -2.105 1.00 2.49 C ATOM 367 OE1 GLU A 24 -5.388 -1.979 -1.072 1.00 3.03 O ATOM 368 OE2 GLU A 24 -5.133 -2.911 -3.058 1.00 2.95 O ATOM 0 H GLU A 24 -3.465 1.486 0.886 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.996 1.041 -1.945 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -1.870 -0.912 -0.858 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -3.391 -1.334 -0.097 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -3.300 -0.984 -3.077 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -2.637 -2.444 -2.371 1.00 1.82 H new ATOM 375 N TYR A 25 -5.507 0.353 -2.106 1.00 0.44 N ATOM 376 CA TYR A 25 -6.930 0.468 -2.277 1.00 0.46 C ATOM 377 C TYR A 25 -7.565 -0.884 -2.494 1.00 0.50 C ATOM 378 O TYR A 25 -7.591 -1.419 -3.597 1.00 0.76 O ATOM 379 CB TYR A 25 -7.184 1.454 -3.407 1.00 0.46 C ATOM 380 CG TYR A 25 -6.495 2.729 -3.076 1.00 0.41 C ATOM 381 CD1 TYR A 25 -5.134 2.827 -3.179 1.00 0.42 C ATOM 382 CD2 TYR A 25 -7.228 3.857 -2.730 1.00 0.48 C ATOM 383 CE1 TYR A 25 -4.499 4.024 -2.939 1.00 0.46 C ATOM 384 CE2 TYR A 25 -6.612 5.054 -2.486 1.00 0.56 C ATOM 385 CZ TYR A 25 -5.192 5.044 -2.330 1.00 0.49 C ATOM 386 OH TYR A 25 -4.626 6.343 -2.362 1.00 0.67 O ATOM 0 H TYR A 25 -5.025 -0.077 -2.896 1.00 0.44 H new ATOM 0 HA TYR A 25 -7.403 0.853 -1.374 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.812 1.055 -4.350 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -8.254 1.622 -3.532 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -4.553 1.958 -3.451 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -8.303 3.788 -2.652 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -3.467 4.161 -3.226 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -7.178 5.971 -2.414 1.00 0.56 H new ATOM 0 HH TYR A 25 -3.666 6.286 -2.174 1.00 0.67 H new ATOM 396 N LEU A 26 -8.043 -1.420 -1.381 1.00 0.29 N ATOM 397 CA LEU A 26 -8.675 -2.721 -1.306 1.00 0.30 C ATOM 398 C LEU A 26 -9.228 -2.884 0.082 1.00 0.25 C ATOM 399 O LEU A 26 -8.587 -3.472 0.946 1.00 0.35 O ATOM 400 CB LEU A 26 -7.663 -3.808 -1.600 1.00 0.43 C ATOM 401 CG LEU A 26 -7.920 -4.707 -2.815 1.00 0.86 C ATOM 402 CD1 LEU A 26 -8.981 -5.741 -2.500 1.00 1.45 C ATOM 403 CD2 LEU A 26 -8.310 -3.904 -4.048 1.00 1.65 C ATOM 0 H LEU A 26 -7.999 -0.944 -0.480 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.475 -2.799 -2.042 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.690 -3.334 -1.732 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.590 -4.446 -0.719 1.00 0.43 H new ATOM 0 HG LEU A 26 -6.984 -5.218 -3.041 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -9.148 -6.369 -3.375 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -8.649 -6.361 -1.667 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -9.910 -5.239 -2.231 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -8.482 -4.582 -4.884 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -9.221 -3.342 -3.843 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -7.506 -3.213 -4.301 1.00 1.65 H new ATOM 415 N VAL A 27 -10.403 -2.334 0.307 1.00 0.22 N ATOM 416 CA VAL A 27 -11.005 -2.419 1.609 1.00 0.23 C ATOM 417 C VAL A 27 -12.501 -2.614 1.477 1.00 0.22 C ATOM 418 O VAL A 27 -13.274 -2.132 2.296 1.00 0.33 O ATOM 419 CB VAL A 27 -10.748 -1.150 2.423 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.268 -1.302 3.845 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.272 -0.787 2.420 1.00 0.41 C ATOM 0 H VAL A 27 -10.951 -1.830 -0.390 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.557 -3.269 2.124 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.293 -0.333 1.950 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.073 -0.386 4.403 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.341 -1.492 3.822 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -10.763 -2.137 4.330 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.119 0.119 3.006 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.696 -1.603 2.856 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.941 -0.616 1.395 1.00 0.41 H new ATOM 431 N ARG A 28 -12.905 -3.249 0.389 1.00 0.17 N ATOM 432 CA ARG A 28 -14.321 -3.400 0.092 1.00 0.23 C ATOM 433 C ARG A 28 -14.901 -4.798 0.109 1.00 0.29 C ATOM 434 O ARG A 28 -15.959 -5.030 0.693 1.00 0.51 O ATOM 435 CB ARG A 28 -14.599 -2.785 -1.267 1.00 0.30 C ATOM 436 CG ARG A 28 -13.439 -2.729 -2.273 1.00 0.32 C ATOM 437 CD ARG A 28 -12.875 -4.120 -2.628 1.00 0.44 C ATOM 438 NE ARG A 28 -12.145 -4.213 -3.901 1.00 0.66 N ATOM 439 CZ ARG A 28 -11.477 -5.284 -4.303 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.457 -6.359 -3.555 1.00 0.60 N ATOM 441 NH2 ARG A 28 -10.854 -5.280 -5.474 1.00 1.56 N ATOM 0 H ARG A 28 -12.278 -3.666 -0.299 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.817 -2.895 0.921 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.416 -3.341 -1.727 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -14.956 -1.767 -1.109 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.781 -2.239 -3.185 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.639 -2.114 -1.861 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -12.208 -4.436 -1.826 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -13.702 -4.830 -2.653 1.00 0.44 H new ATOM 0 HE ARG A 28 -12.154 -3.399 -4.515 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -11.955 -6.370 -2.665 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.943 -7.185 -3.863 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -10.889 -4.451 -6.067 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -10.340 -6.106 -5.781 1.00 1.56 H new ATOM 455 N TRP A 29 -14.237 -5.713 -0.547 1.00 0.30 N ATOM 456 CA TRP A 29 -14.705 -7.056 -0.631 1.00 0.36 C ATOM 457 C TRP A 29 -15.095 -7.636 0.730 1.00 0.37 C ATOM 458 O TRP A 29 -16.258 -7.604 1.133 1.00 0.52 O ATOM 459 CB TRP A 29 -13.687 -7.954 -1.376 1.00 0.44 C ATOM 460 CG TRP A 29 -12.211 -7.845 -1.000 1.00 0.43 C ATOM 461 CD1 TRP A 29 -11.200 -8.551 -1.592 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.564 -6.991 -0.017 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.990 -8.218 -1.038 1.00 0.60 N ATOM 464 CE2 TRP A 29 -10.181 -7.269 -0.078 1.00 0.45 C ATOM 465 CE3 TRP A 29 -12.004 -6.036 0.914 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.252 -6.631 0.741 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -11.090 -5.416 1.713 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.727 -5.710 1.629 1.00 0.44 C ATOM 0 H TRP A 29 -13.358 -5.540 -1.035 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.623 -7.035 -1.218 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.991 -8.991 -1.231 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -13.775 -7.742 -2.442 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -11.336 -9.271 -2.386 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -9.090 -8.617 -1.303 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -13.054 -5.796 0.996 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -8.198 -6.856 0.676 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.428 -4.680 2.428 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -9.035 -5.198 2.280 1.00 0.44 H new ATOM 479 N LYS A 30 -14.111 -8.189 1.394 1.00 0.35 N ATOM 480 CA LYS A 30 -14.300 -8.831 2.680 1.00 0.43 C ATOM 481 C LYS A 30 -14.155 -7.845 3.820 1.00 0.45 C ATOM 482 O LYS A 30 -15.142 -7.276 4.281 1.00 0.84 O ATOM 483 CB LYS A 30 -13.338 -10.011 2.848 1.00 0.52 C ATOM 484 CG LYS A 30 -13.429 -10.692 4.208 1.00 1.24 C ATOM 485 CD LYS A 30 -12.518 -11.908 4.293 1.00 1.88 C ATOM 486 CE LYS A 30 -12.888 -12.963 3.259 1.00 2.53 C ATOM 487 NZ LYS A 30 -12.028 -14.175 3.365 1.00 3.39 N ATOM 0 H LYS A 30 -13.148 -8.209 1.059 1.00 0.35 H new ATOM 0 HA LYS A 30 -15.319 -9.217 2.709 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -13.541 -10.747 2.070 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -12.317 -9.660 2.696 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -13.160 -9.981 4.989 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -14.459 -10.996 4.394 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -11.484 -11.599 4.143 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -12.580 -12.340 5.292 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -13.932 -13.247 3.389 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -12.795 -12.539 2.259 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -12.313 -14.867 2.643 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -11.034 -13.909 3.216 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -12.136 -14.596 4.310 1.00 3.39 H new ATOM 501 N ASP A 31 -12.910 -7.651 4.267 1.00 0.56 N ATOM 502 CA ASP A 31 -12.594 -6.743 5.359 1.00 0.58 C ATOM 503 C ASP A 31 -13.706 -6.727 6.420 1.00 0.89 C ATOM 504 O ASP A 31 -14.351 -7.752 6.644 1.00 1.45 O ATOM 505 CB ASP A 31 -12.268 -5.347 4.810 1.00 0.73 C ATOM 506 CG ASP A 31 -13.402 -4.723 4.010 1.00 1.49 C ATOM 507 OD1 ASP A 31 -13.830 -5.335 3.009 1.00 2.14 O ATOM 508 OD2 ASP A 31 -13.872 -3.630 4.394 1.00 2.01 O ATOM 0 H ASP A 31 -12.095 -8.124 3.876 1.00 0.56 H new ATOM 0 HA ASP A 31 -11.702 -7.105 5.871 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -12.017 -4.689 5.642 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.383 -5.413 4.178 1.00 0.73 H new ATOM 513 N GLY A 32 -13.923 -5.595 7.077 1.00 1.01 N ATOM 514 CA GLY A 32 -14.946 -5.526 8.107 1.00 1.34 C ATOM 515 C GLY A 32 -14.440 -6.070 9.427 1.00 1.55 C ATOM 516 O GLY A 32 -14.418 -5.355 10.430 1.00 1.78 O ATOM 0 H GLY A 32 -13.413 -4.726 6.918 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -15.265 -4.492 8.236 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -15.822 -6.092 7.790 1.00 1.34 H new ATOM 520 N GLY A 33 -13.986 -7.320 9.412 1.00 1.72 N ATOM 521 CA GLY A 33 -13.429 -7.919 10.609 1.00 2.06 C ATOM 522 C GLY A 33 -11.968 -7.551 10.731 1.00 1.90 C ATOM 523 O GLY A 33 -11.497 -7.105 11.779 1.00 2.08 O ATOM 0 H GLY A 33 -13.994 -7.927 8.592 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -13.975 -7.575 11.487 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -13.539 -9.003 10.570 1.00 2.06 H new ATOM 527 N ASP A 34 -11.263 -7.737 9.623 1.00 1.71 N ATOM 528 CA ASP A 34 -9.850 -7.431 9.528 1.00 1.59 C ATOM 529 C ASP A 34 -9.593 -6.572 8.292 1.00 1.24 C ATOM 530 O ASP A 34 -10.398 -6.544 7.365 1.00 1.42 O ATOM 531 CB ASP A 34 -9.023 -8.712 9.444 1.00 1.74 C ATOM 532 CG ASP A 34 -7.538 -8.425 9.336 1.00 2.18 C ATOM 533 OD1 ASP A 34 -6.994 -7.757 10.240 1.00 2.53 O ATOM 534 OD2 ASP A 34 -6.921 -8.871 8.346 1.00 2.74 O ATOM 0 H ASP A 34 -11.663 -8.107 8.761 1.00 1.71 H new ATOM 0 HA ASP A 34 -9.553 -6.885 10.423 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -9.211 -9.323 10.327 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -9.343 -9.294 8.580 1.00 1.74 H new ATOM 539 N CYS A 35 -8.459 -5.893 8.272 1.00 1.02 N ATOM 540 CA CYS A 35 -8.085 -5.071 7.127 1.00 0.90 C ATOM 541 C CYS A 35 -7.278 -5.926 6.159 1.00 0.76 C ATOM 542 O CYS A 35 -6.426 -6.709 6.581 1.00 0.96 O ATOM 543 CB CYS A 35 -7.283 -3.854 7.587 1.00 1.24 C ATOM 544 SG CYS A 35 -5.878 -4.266 8.643 1.00 1.85 S ATOM 0 H CYS A 35 -7.780 -5.893 9.033 1.00 1.02 H new ATOM 0 HA CYS A 35 -8.978 -4.703 6.623 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -6.922 -3.316 6.711 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -7.945 -3.177 8.126 1.00 1.24 H new ATOM 0 HG CYS A 35 -5.426 -5.443 8.324 1.00 1.85 H new ATOM 550 N GLU A 36 -7.572 -5.820 4.864 1.00 0.54 N ATOM 551 CA GLU A 36 -6.884 -6.648 3.878 1.00 0.50 C ATOM 552 C GLU A 36 -6.443 -5.865 2.647 1.00 0.41 C ATOM 553 O GLU A 36 -6.146 -6.457 1.609 1.00 0.54 O ATOM 554 CB GLU A 36 -7.786 -7.809 3.433 1.00 0.53 C ATOM 555 CG GLU A 36 -9.165 -7.844 4.087 1.00 0.65 C ATOM 556 CD GLU A 36 -9.932 -9.114 3.771 1.00 1.34 C ATOM 557 OE1 GLU A 36 -10.165 -9.387 2.574 1.00 2.09 O ATOM 558 OE2 GLU A 36 -10.300 -9.839 4.720 1.00 1.76 O ATOM 0 H GLU A 36 -8.268 -5.182 4.479 1.00 0.54 H new ATOM 0 HA GLU A 36 -5.988 -7.027 4.370 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -7.915 -7.755 2.352 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.275 -8.748 3.647 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.052 -7.752 5.167 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.743 -6.983 3.752 1.00 0.65 H new ATOM 565 N TRP A 37 -6.355 -4.556 2.766 1.00 0.43 N ATOM 566 CA TRP A 37 -5.900 -3.745 1.659 1.00 0.45 C ATOM 567 C TRP A 37 -4.420 -4.106 1.396 1.00 0.52 C ATOM 568 O TRP A 37 -3.658 -4.339 2.336 1.00 0.93 O ATOM 569 CB TRP A 37 -6.128 -2.271 1.992 1.00 0.82 C ATOM 570 CG TRP A 37 -4.958 -1.555 2.588 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.184 -0.625 1.974 1.00 0.78 C ATOM 572 CD2 TRP A 37 -4.432 -1.714 3.907 1.00 0.85 C ATOM 573 NE1 TRP A 37 -3.198 -0.193 2.829 1.00 1.38 N ATOM 574 CE2 TRP A 37 -3.335 -0.849 4.023 1.00 1.36 C ATOM 575 CE3 TRP A 37 -4.781 -2.502 5.000 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -2.592 -0.756 5.190 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -4.043 -2.408 6.154 1.00 1.44 C ATOM 578 CH2 TRP A 37 -2.959 -1.542 6.242 1.00 1.83 C ATOM 0 H TRP A 37 -6.591 -4.036 3.611 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.457 -3.937 0.742 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.422 -1.752 1.080 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -6.967 -2.199 2.685 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.322 -0.275 0.962 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -2.483 0.501 2.610 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -5.621 -3.178 4.941 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -1.750 -0.083 5.263 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -4.309 -3.016 7.006 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -2.396 -1.491 7.162 1.00 1.83 H new ATOM 589 N VAL A 38 -4.043 -4.219 0.119 1.00 0.44 N ATOM 590 CA VAL A 38 -2.682 -4.633 -0.241 1.00 0.55 C ATOM 591 C VAL A 38 -1.708 -3.430 -0.407 1.00 0.56 C ATOM 592 O VAL A 38 -1.607 -2.600 0.495 1.00 1.64 O ATOM 593 CB VAL A 38 -2.706 -5.520 -1.508 1.00 0.99 C ATOM 594 CG1 VAL A 38 -1.392 -6.274 -1.668 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.876 -6.492 -1.453 1.00 1.37 C ATOM 0 H VAL A 38 -4.654 -4.032 -0.676 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.294 -5.221 0.591 1.00 0.55 H new ATOM 0 HB VAL A 38 -2.832 -4.872 -2.376 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -1.433 -6.891 -2.566 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -0.572 -5.561 -1.755 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -1.229 -6.910 -0.798 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -3.879 -7.109 -2.352 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.778 -7.130 -0.575 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -4.810 -5.934 -1.393 1.00 1.37 H new ATOM 605 N LYS A 39 -1.008 -3.324 -1.562 1.00 0.48 N ATOM 606 CA LYS A 39 -0.094 -2.223 -1.837 1.00 0.37 C ATOM 607 C LYS A 39 -0.644 -1.363 -2.997 1.00 0.42 C ATOM 608 O LYS A 39 -0.900 -1.848 -4.098 1.00 1.01 O ATOM 609 CB LYS A 39 1.301 -2.757 -2.170 1.00 0.93 C ATOM 610 CG LYS A 39 2.414 -1.761 -1.892 1.00 1.70 C ATOM 611 CD LYS A 39 3.784 -2.378 -2.132 1.00 2.26 C ATOM 612 CE LYS A 39 4.900 -1.456 -1.663 1.00 2.93 C ATOM 613 NZ LYS A 39 6.244 -2.066 -1.863 1.00 3.46 N ATOM 0 H LYS A 39 -1.071 -4.005 -2.319 1.00 0.48 H new ATOM 0 HA LYS A 39 -0.012 -1.598 -0.948 1.00 0.37 H new ATOM 0 HB2 LYS A 39 1.482 -3.663 -1.591 1.00 0.93 H new ATOM 0 HB3 LYS A 39 1.332 -3.039 -3.222 1.00 0.93 H new ATOM 0 HG2 LYS A 39 2.290 -0.887 -2.531 1.00 1.70 H new ATOM 0 HG3 LYS A 39 2.345 -1.414 -0.861 1.00 1.70 H new ATOM 0 HD2 LYS A 39 3.852 -3.331 -1.607 1.00 2.26 H new ATOM 0 HD3 LYS A 39 3.908 -2.590 -3.194 1.00 2.26 H new ATOM 0 HE2 LYS A 39 4.845 -0.513 -2.207 1.00 2.93 H new ATOM 0 HE3 LYS A 39 4.760 -1.224 -0.607 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 6.977 -1.407 -1.531 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 6.306 -2.953 -1.324 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 6.388 -2.264 -2.874 1.00 3.46 H new ATOM 627 N GLY A 40 -0.849 -0.080 -2.680 1.00 0.34 N ATOM 628 CA GLY A 40 -1.399 0.875 -3.622 1.00 0.25 C ATOM 629 C GLY A 40 -0.483 1.151 -4.799 1.00 0.40 C ATOM 630 O GLY A 40 -0.932 1.142 -5.944 1.00 0.49 O ATOM 0 H GLY A 40 -0.636 0.315 -1.764 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.353 0.501 -3.993 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.604 1.811 -3.102 1.00 0.25 H new ATOM 634 N VAL A 41 0.795 1.417 -4.524 1.00 0.54 N ATOM 635 CA VAL A 41 1.767 1.716 -5.584 1.00 0.73 C ATOM 636 C VAL A 41 1.562 0.799 -6.785 1.00 0.78 C ATOM 637 O VAL A 41 1.676 1.221 -7.936 1.00 0.95 O ATOM 638 CB VAL A 41 3.217 1.567 -5.085 1.00 0.90 C ATOM 639 CG1 VAL A 41 3.508 0.122 -4.714 1.00 1.46 C ATOM 640 CG2 VAL A 41 4.199 2.063 -6.135 1.00 1.53 C ATOM 0 H VAL A 41 1.183 1.432 -3.581 1.00 0.54 H new ATOM 0 HA VAL A 41 1.600 2.752 -5.880 1.00 0.73 H new ATOM 0 HB VAL A 41 3.338 2.179 -4.191 1.00 0.90 H new ATOM 0 HG11 VAL A 41 4.537 0.036 -4.364 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.828 -0.195 -3.923 1.00 1.46 H new ATOM 0 HG13 VAL A 41 3.368 -0.513 -5.589 1.00 1.46 H new ATOM 0 HG21 VAL A 41 5.217 1.949 -5.763 1.00 1.53 H new ATOM 0 HG22 VAL A 41 4.079 1.481 -7.049 1.00 1.53 H new ATOM 0 HG23 VAL A 41 4.005 3.115 -6.346 1.00 1.53 H new ATOM 650 N HIS A 42 1.225 -0.448 -6.497 1.00 0.68 N ATOM 651 CA HIS A 42 0.961 -1.433 -7.520 1.00 0.76 C ATOM 652 C HIS A 42 -0.530 -1.415 -7.863 1.00 0.71 C ATOM 653 O HIS A 42 -0.920 -1.613 -9.014 1.00 0.84 O ATOM 654 CB HIS A 42 1.436 -2.804 -7.011 1.00 0.78 C ATOM 655 CG HIS A 42 0.663 -3.979 -7.515 1.00 1.62 C ATOM 656 ND1 HIS A 42 0.754 -4.466 -8.802 1.00 2.42 N ATOM 657 CD2 HIS A 42 -0.231 -4.756 -6.878 1.00 2.23 C ATOM 658 CE1 HIS A 42 -0.057 -5.503 -8.931 1.00 3.43 C ATOM 659 NE2 HIS A 42 -0.666 -5.700 -7.774 1.00 3.33 N ATOM 0 H HIS A 42 1.128 -0.801 -5.545 1.00 0.68 H new ATOM 0 HA HIS A 42 1.505 -1.210 -8.438 1.00 0.76 H new ATOM 0 HB2 HIS A 42 2.482 -2.933 -7.289 1.00 0.78 H new ATOM 0 HB3 HIS A 42 1.393 -2.803 -5.922 1.00 0.78 H new ATOM 0 HD2 HIS A 42 -0.548 -4.656 -5.851 1.00 2.23 H new ATOM 0 HE1 HIS A 42 -0.198 -6.088 -9.828 1.00 3.43 H new ATOM 0 HE2 HIS A 42 -1.348 -6.434 -7.579 1.00 3.33 H new ATOM 668 N VAL A 43 -1.356 -1.169 -6.845 1.00 0.57 N ATOM 669 CA VAL A 43 -2.804 -1.117 -7.019 1.00 0.58 C ATOM 670 C VAL A 43 -3.285 0.305 -7.329 1.00 0.56 C ATOM 671 O VAL A 43 -4.357 0.714 -6.884 1.00 0.55 O ATOM 672 CB VAL A 43 -3.540 -1.633 -5.764 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.039 -1.710 -6.014 1.00 0.62 C ATOM 674 CG2 VAL A 43 -2.993 -2.991 -5.346 1.00 0.56 C ATOM 0 H VAL A 43 -1.043 -1.002 -5.889 1.00 0.57 H new ATOM 0 HA VAL A 43 -3.038 -1.763 -7.865 1.00 0.58 H new ATOM 0 HB VAL A 43 -3.367 -0.929 -4.950 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -5.539 -2.076 -5.117 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -5.418 -0.718 -6.262 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -5.235 -2.391 -6.842 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -3.523 -3.340 -4.460 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -3.133 -3.705 -6.157 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -1.930 -2.902 -5.121 1.00 0.56 H new ATOM 684 N ALA A 44 -2.498 1.054 -8.100 1.00 0.62 N ATOM 685 CA ALA A 44 -2.868 2.421 -8.470 1.00 0.63 C ATOM 686 C ALA A 44 -3.119 3.289 -7.246 1.00 0.50 C ATOM 687 O ALA A 44 -4.228 3.784 -7.045 1.00 0.51 O ATOM 688 CB ALA A 44 -4.099 2.408 -9.364 1.00 0.75 C ATOM 0 H ALA A 44 -1.605 0.740 -8.479 1.00 0.62 H new ATOM 0 HA ALA A 44 -2.030 2.853 -9.016 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -4.364 3.431 -9.633 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -3.886 1.839 -10.269 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -4.930 1.945 -8.832 1.00 0.75 H new ATOM 694 N GLU A 45 -2.090 3.477 -6.425 1.00 0.46 N ATOM 695 CA GLU A 45 -2.228 4.291 -5.225 1.00 0.37 C ATOM 696 C GLU A 45 -2.672 5.706 -5.564 1.00 0.35 C ATOM 697 O GLU A 45 -3.573 6.247 -4.931 1.00 0.39 O ATOM 698 CB GLU A 45 -0.916 4.353 -4.436 1.00 0.48 C ATOM 699 CG GLU A 45 -0.951 5.310 -3.254 1.00 0.57 C ATOM 700 CD GLU A 45 0.420 5.530 -2.646 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.327 5.988 -3.373 1.00 1.28 O ATOM 702 OE2 GLU A 45 0.589 5.241 -1.442 1.00 1.21 O ATOM 0 H GLU A 45 -1.161 3.081 -6.567 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.991 3.814 -4.610 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.674 3.354 -4.075 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.113 4.652 -5.109 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -1.360 6.267 -3.577 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.624 4.917 -2.492 1.00 0.57 H new ATOM 709 N ASP A 46 -2.022 6.308 -6.553 1.00 0.38 N ATOM 710 CA ASP A 46 -2.334 7.677 -6.953 1.00 0.43 C ATOM 711 C ASP A 46 -3.627 7.779 -7.772 1.00 0.45 C ATOM 712 O ASP A 46 -3.917 8.830 -8.339 1.00 0.67 O ATOM 713 CB ASP A 46 -1.154 8.257 -7.746 1.00 0.57 C ATOM 714 CG ASP A 46 -1.179 9.775 -7.832 1.00 1.40 C ATOM 715 OD1 ASP A 46 -2.078 10.312 -8.512 1.00 2.14 O ATOM 716 OD2 ASP A 46 -0.304 10.426 -7.224 1.00 2.07 O ATOM 0 H ASP A 46 -1.276 5.871 -7.093 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.497 8.255 -6.043 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -0.221 7.941 -7.280 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -1.163 7.842 -8.754 1.00 0.57 H new ATOM 721 N VAL A 47 -4.419 6.712 -7.836 1.00 0.35 N ATOM 722 CA VAL A 47 -5.662 6.767 -8.591 1.00 0.41 C ATOM 723 C VAL A 47 -6.860 6.722 -7.662 1.00 0.41 C ATOM 724 O VAL A 47 -7.798 7.507 -7.801 1.00 0.51 O ATOM 725 CB VAL A 47 -5.745 5.612 -9.610 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.073 5.639 -10.354 1.00 0.59 C ATOM 727 CG2 VAL A 47 -4.583 5.681 -10.587 1.00 0.56 C ATOM 0 H VAL A 47 -4.226 5.818 -7.384 1.00 0.35 H new ATOM 0 HA VAL A 47 -5.674 7.711 -9.135 1.00 0.41 H new ATOM 0 HB VAL A 47 -5.683 4.671 -9.064 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.108 4.815 -11.067 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -7.891 5.537 -9.641 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.172 6.584 -10.887 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -4.657 4.859 -11.299 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -4.614 6.629 -11.123 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -3.643 5.604 -10.040 1.00 0.56 H new ATOM 737 N ALA A 48 -6.820 5.807 -6.710 1.00 0.38 N ATOM 738 CA ALA A 48 -7.900 5.671 -5.754 1.00 0.44 C ATOM 739 C ALA A 48 -7.658 6.530 -4.511 1.00 0.39 C ATOM 740 O ALA A 48 -8.548 6.679 -3.676 1.00 0.46 O ATOM 741 CB ALA A 48 -8.096 4.210 -5.391 1.00 0.52 C ATOM 0 H ALA A 48 -6.052 5.149 -6.580 1.00 0.38 H new ATOM 0 HA ALA A 48 -8.817 6.035 -6.218 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.910 4.120 -4.672 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -8.340 3.642 -6.289 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -7.179 3.818 -4.952 1.00 0.52 H new ATOM 747 N LYS A 49 -6.460 7.110 -4.386 1.00 0.35 N ATOM 748 CA LYS A 49 -6.160 7.958 -3.233 1.00 0.41 C ATOM 749 C LYS A 49 -7.129 9.115 -3.188 1.00 0.43 C ATOM 750 O LYS A 49 -7.693 9.431 -2.146 1.00 0.59 O ATOM 751 CB LYS A 49 -4.721 8.494 -3.273 1.00 0.49 C ATOM 752 CG LYS A 49 -4.463 9.521 -4.364 1.00 1.19 C ATOM 753 CD LYS A 49 -3.044 10.063 -4.289 1.00 1.51 C ATOM 754 CE LYS A 49 -2.789 11.101 -5.369 1.00 1.95 C ATOM 755 NZ LYS A 49 -3.714 12.262 -5.252 1.00 2.65 N ATOM 0 H LYS A 49 -5.697 7.010 -5.056 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.263 7.346 -2.337 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.486 8.941 -2.307 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.038 7.656 -3.411 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -4.630 9.067 -5.341 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.174 10.342 -4.269 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -2.874 10.507 -3.308 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -2.334 9.243 -4.395 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -1.758 11.450 -5.302 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -2.906 10.641 -6.350 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -3.356 13.050 -5.828 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -4.659 11.988 -5.589 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -3.774 12.559 -4.257 1.00 2.65 H new ATOM 769 N ASP A 50 -7.311 9.741 -4.330 1.00 0.41 N ATOM 770 CA ASP A 50 -8.201 10.873 -4.446 1.00 0.50 C ATOM 771 C ASP A 50 -9.659 10.469 -4.280 1.00 0.51 C ATOM 772 O ASP A 50 -10.509 11.293 -3.945 1.00 0.68 O ATOM 773 CB ASP A 50 -7.975 11.555 -5.793 1.00 0.58 C ATOM 774 CG ASP A 50 -8.963 12.674 -6.059 1.00 1.27 C ATOM 775 OD1 ASP A 50 -10.179 12.392 -6.115 1.00 1.96 O ATOM 776 OD2 ASP A 50 -8.520 13.832 -6.214 1.00 1.69 O ATOM 0 H ASP A 50 -6.848 9.480 -5.201 1.00 0.41 H new ATOM 0 HA ASP A 50 -7.976 11.573 -3.641 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -6.962 11.956 -5.827 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.051 10.813 -6.588 1.00 0.58 H new ATOM 781 N TYR A 51 -9.942 9.204 -4.531 1.00 0.51 N ATOM 782 CA TYR A 51 -11.297 8.690 -4.423 1.00 0.57 C ATOM 783 C TYR A 51 -11.872 8.811 -3.016 1.00 0.52 C ATOM 784 O TYR A 51 -12.945 9.382 -2.816 1.00 0.58 O ATOM 785 CB TYR A 51 -11.327 7.223 -4.805 1.00 0.66 C ATOM 786 CG TYR A 51 -12.694 6.594 -4.624 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.139 6.198 -3.370 1.00 0.72 C ATOM 788 CD2 TYR A 51 -13.519 6.361 -5.724 1.00 1.08 C ATOM 789 CE1 TYR A 51 -14.371 5.596 -3.209 1.00 0.78 C ATOM 790 CE2 TYR A 51 -14.750 5.749 -5.567 1.00 1.16 C ATOM 791 CZ TYR A 51 -15.229 5.505 -4.279 1.00 0.86 C ATOM 792 OH TYR A 51 -16.396 4.764 -4.152 1.00 0.99 O ATOM 0 H TYR A 51 -9.249 8.510 -4.812 1.00 0.51 H new ATOM 0 HA TYR A 51 -11.903 9.295 -5.098 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.019 7.117 -5.845 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.600 6.680 -4.201 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -12.511 6.363 -2.507 1.00 0.72 H new ATOM 0 HD2 TYR A 51 -13.194 6.661 -6.709 1.00 1.08 H new ATOM 0 HE1 TYR A 51 -14.659 5.199 -2.247 1.00 0.78 H new ATOM 0 HE2 TYR A 51 -15.333 5.464 -6.430 1.00 1.16 H new ATOM 0 HH TYR A 51 -16.171 3.818 -4.030 1.00 0.99 H new ATOM 802 N GLU A 52 -11.186 8.200 -2.062 1.00 0.49 N ATOM 803 CA GLU A 52 -11.666 8.163 -0.685 1.00 0.58 C ATOM 804 C GLU A 52 -11.184 9.342 0.129 1.00 0.57 C ATOM 805 O GLU A 52 -11.989 10.066 0.709 1.00 0.66 O ATOM 806 CB GLU A 52 -11.222 6.876 -0.019 1.00 0.78 C ATOM 807 CG GLU A 52 -11.667 6.775 1.433 1.00 1.39 C ATOM 808 CD GLU A 52 -10.915 5.724 2.220 1.00 2.19 C ATOM 809 OE1 GLU A 52 -9.980 5.121 1.663 1.00 2.81 O ATOM 810 OE2 GLU A 52 -11.257 5.516 3.402 1.00 2.76 O ATOM 0 H GLU A 52 -10.297 7.723 -2.213 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.754 8.214 -0.724 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -11.622 6.028 -0.576 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -10.135 6.805 -0.066 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -11.533 7.744 1.914 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.733 6.548 1.464 1.00 1.39 H new ATOM 817 N ASP A 53 -9.861 9.500 0.178 1.00 0.57 N ATOM 818 CA ASP A 53 -9.198 10.579 0.927 1.00 0.66 C ATOM 819 C ASP A 53 -10.103 11.811 1.092 1.00 0.78 C ATOM 820 O ASP A 53 -10.177 12.403 2.168 1.00 0.99 O ATOM 821 CB ASP A 53 -7.905 10.961 0.197 1.00 0.69 C ATOM 822 CG ASP A 53 -8.168 11.797 -1.039 1.00 1.27 C ATOM 823 OD1 ASP A 53 -9.052 11.414 -1.834 1.00 2.12 O ATOM 824 OD2 ASP A 53 -7.493 12.834 -1.212 1.00 1.61 O ATOM 0 H ASP A 53 -9.210 8.880 -0.304 1.00 0.57 H new ATOM 0 HA ASP A 53 -8.974 10.217 1.930 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -7.257 11.515 0.876 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.369 10.055 -0.087 1.00 0.69 H new ATOM 829 N GLY A 54 -10.810 12.162 0.018 1.00 0.76 N ATOM 830 CA GLY A 54 -11.724 13.288 0.060 1.00 0.99 C ATOM 831 C GLY A 54 -13.076 12.904 0.642 1.00 1.06 C ATOM 832 O GLY A 54 -13.572 13.560 1.557 1.00 1.27 O ATOM 0 H GLY A 54 -10.764 11.683 -0.882 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -11.286 14.088 0.657 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.861 13.681 -0.947 1.00 0.99 H new ATOM 836 N LEU A 55 -13.662 11.828 0.117 1.00 0.96 N ATOM 837 CA LEU A 55 -14.956 11.344 0.597 1.00 1.08 C ATOM 838 C LEU A 55 -14.858 10.904 2.055 1.00 1.17 C ATOM 839 O LEU A 55 -15.258 11.636 2.960 1.00 1.46 O ATOM 840 CB LEU A 55 -15.448 10.185 -0.276 1.00 1.14 C ATOM 841 CG LEU A 55 -15.713 10.546 -1.740 1.00 1.50 C ATOM 842 CD1 LEU A 55 -16.276 9.351 -2.492 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.662 11.733 -1.833 1.00 2.04 C ATOM 0 H LEU A 55 -13.261 11.275 -0.641 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.675 12.161 0.531 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.708 9.385 -0.243 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.366 9.788 0.157 1.00 1.14 H new ATOM 0 HG LEU A 55 -14.766 10.826 -2.202 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -16.458 9.627 -3.531 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -15.562 8.528 -2.455 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -17.213 9.039 -2.030 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -16.839 11.976 -2.881 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -17.608 11.481 -1.354 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -16.219 12.593 -1.331 1.00 2.04 H new ATOM 855 N GLU A 56 -14.313 9.714 2.279 1.00 1.14 N ATOM 856 CA GLU A 56 -14.154 9.188 3.631 1.00 1.35 C ATOM 857 C GLU A 56 -12.775 9.538 4.184 1.00 1.40 C ATOM 858 O GLU A 56 -11.963 8.660 4.466 1.00 1.53 O ATOM 859 CB GLU A 56 -14.376 7.671 3.649 1.00 1.50 C ATOM 860 CG GLU A 56 -14.205 7.024 5.021 1.00 2.03 C ATOM 861 CD GLU A 56 -15.100 7.628 6.087 1.00 2.47 C ATOM 862 OE1 GLU A 56 -15.916 8.514 5.753 1.00 2.96 O ATOM 863 OE2 GLU A 56 -14.990 7.210 7.258 1.00 2.88 O ATOM 0 H GLU A 56 -13.974 9.095 1.543 1.00 1.14 H new ATOM 0 HA GLU A 56 -14.906 9.651 4.270 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -15.381 7.459 3.284 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -13.679 7.206 2.952 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -14.417 5.958 4.941 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -13.165 7.120 5.333 1.00 2.03 H new ATOM 870 N TYR A 57 -12.513 10.832 4.326 1.00 1.40 N ATOM 871 CA TYR A 57 -11.230 11.296 4.839 1.00 1.54 C ATOM 872 C TYR A 57 -10.946 10.694 6.211 1.00 1.86 C ATOM 873 O TYR A 57 -9.769 10.700 6.627 1.00 2.28 O ATOM 874 CB TYR A 57 -11.214 12.822 4.926 1.00 1.67 C ATOM 875 CG TYR A 57 -9.916 13.382 5.462 1.00 2.04 C ATOM 876 CD1 TYR A 57 -8.693 12.891 5.021 1.00 2.75 C ATOM 877 CD2 TYR A 57 -9.913 14.399 6.406 1.00 2.29 C ATOM 878 CE1 TYR A 57 -7.503 13.398 5.509 1.00 3.60 C ATOM 879 CE2 TYR A 57 -8.728 14.913 6.898 1.00 3.06 C ATOM 880 CZ TYR A 57 -7.526 14.410 6.447 1.00 3.70 C ATOM 881 OH TYR A 57 -6.345 14.918 6.934 1.00 4.67 O ATOM 882 OXT TYR A 57 -11.904 10.223 6.860 1.00 2.26 O ATOM 0 H TYR A 57 -13.170 11.577 4.094 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.451 10.971 4.150 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -11.397 13.236 3.935 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -12.034 13.150 5.565 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -8.672 12.101 4.285 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -10.852 14.796 6.762 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -6.561 13.004 5.158 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -8.743 15.705 7.632 1.00 3.06 H new ATOM 0 HH TYR A 57 -6.537 15.625 7.585 1.00 4.67 H new