USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=8 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 38:sc= -4.67! USER MOD Single : A 16 LYS NZ :NH3+ -114:sc= -3.04 (180deg=-7.94!) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot -130:sc= -1.55! USER MOD Single : A 30 LYS NZ :NH3+ 168:sc= -0.0198 (180deg=-0.18) USER MOD Single : A 35 CYS SG : rot -123:sc= -0.0111 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 HIS : no HD1:sc= -0.157 X(o=-0.16,f=-0.0065) USER MOD Single : A 49 LYS NZ :NH3+ 160:sc= 1.02 (180deg=0.968) USER MOD Single : A 51 TYR OH : rot 180:sc= 0 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 -18.648 8.637 2.705 1.00 1.80 N ATOM 39 CA VAL A 4 -19.469 9.678 2.109 1.00 1.52 C ATOM 40 C VAL A 4 -20.517 9.098 1.158 1.00 1.35 C ATOM 41 O VAL A 4 -21.704 9.048 1.479 1.00 1.75 O ATOM 42 CB VAL A 4 -18.604 10.709 1.353 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.472 11.768 0.686 1.00 2.08 C ATOM 44 CG2 VAL A 4 -17.610 11.356 2.304 1.00 1.97 C ATOM 0 HA VAL A 4 -19.984 10.178 2.930 1.00 1.52 H new ATOM 0 HB VAL A 4 -18.054 10.186 0.571 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -18.837 12.481 0.161 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -20.147 11.291 -0.025 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -20.055 12.291 1.444 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.005 12.081 1.760 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.149 11.861 3.105 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -16.962 10.590 2.730 1.00 1.97 H new ATOM 54 N PHE A 5 -20.065 8.681 -0.024 1.00 1.32 N ATOM 55 CA PHE A 5 -20.952 8.136 -1.023 1.00 1.88 C ATOM 56 C PHE A 5 -21.514 6.781 -0.547 1.00 1.68 C ATOM 57 O PHE A 5 -22.100 6.690 0.531 1.00 1.78 O ATOM 58 CB PHE A 5 -20.209 8.046 -2.364 1.00 2.50 C ATOM 59 CG PHE A 5 -21.109 7.812 -3.546 1.00 2.99 C ATOM 60 CD1 PHE A 5 -22.265 8.561 -3.713 1.00 3.34 C ATOM 61 CD2 PHE A 5 -20.797 6.849 -4.492 1.00 3.37 C ATOM 62 CE1 PHE A 5 -23.092 8.350 -4.802 1.00 4.01 C ATOM 63 CE2 PHE A 5 -21.619 6.634 -5.581 1.00 3.96 C ATOM 64 CZ PHE A 5 -22.767 7.387 -5.736 1.00 4.27 C ATOM 0 H PHE A 5 -19.085 8.715 -0.304 1.00 1.32 H new ATOM 0 HA PHE A 5 -21.811 8.790 -1.173 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -19.651 8.969 -2.522 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -19.479 7.238 -2.310 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -22.522 9.317 -2.985 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -19.900 6.259 -4.376 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -23.990 8.938 -4.921 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -21.365 5.879 -6.310 1.00 3.96 H new ATOM 0 HZ PHE A 5 -23.410 7.222 -6.588 1.00 4.27 H new ATOM 74 N GLU A 6 -21.329 5.736 -1.356 1.00 1.60 N ATOM 75 CA GLU A 6 -21.804 4.410 -1.032 1.00 1.52 C ATOM 76 C GLU A 6 -20.711 3.591 -0.351 1.00 1.24 C ATOM 77 O GLU A 6 -20.904 3.036 0.730 1.00 1.24 O ATOM 78 CB GLU A 6 -22.240 3.723 -2.317 1.00 1.66 C ATOM 79 CG GLU A 6 -23.549 4.253 -2.883 1.00 2.10 C ATOM 80 CD GLU A 6 -24.721 4.037 -1.944 1.00 2.44 C ATOM 81 OE1 GLU A 6 -24.511 3.463 -0.854 1.00 2.84 O ATOM 82 OE2 GLU A 6 -25.848 4.441 -2.299 1.00 2.75 O ATOM 0 H GLU A 6 -20.845 5.796 -2.252 1.00 1.60 H new ATOM 0 HA GLU A 6 -22.644 4.489 -0.342 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -21.457 3.842 -3.066 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -22.342 2.654 -2.130 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -23.446 5.318 -3.090 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -23.755 3.762 -3.834 1.00 2.10 H new ATOM 89 N TYR A 7 -19.567 3.522 -1.021 1.00 1.11 N ATOM 90 CA TYR A 7 -18.410 2.776 -0.541 1.00 0.94 C ATOM 91 C TYR A 7 -18.793 1.347 -0.157 1.00 0.89 C ATOM 92 O TYR A 7 -18.361 0.836 0.876 1.00 1.24 O ATOM 93 CB TYR A 7 -17.761 3.494 0.641 1.00 1.04 C ATOM 94 CG TYR A 7 -16.325 3.910 0.383 1.00 0.98 C ATOM 95 CD1 TYR A 7 -15.461 3.100 -0.351 1.00 0.85 C ATOM 96 CD2 TYR A 7 -15.830 5.111 0.880 1.00 1.26 C ATOM 97 CE1 TYR A 7 -14.147 3.481 -0.581 1.00 1.02 C ATOM 98 CE2 TYR A 7 -14.520 5.492 0.653 1.00 1.37 C ATOM 99 CZ TYR A 7 -13.688 4.673 -0.077 1.00 1.27 C ATOM 100 OH TYR A 7 -12.390 5.048 -0.305 1.00 1.49 O ATOM 0 H TYR A 7 -19.415 3.984 -1.917 1.00 1.11 H new ATOM 0 HA TYR A 7 -17.686 2.721 -1.354 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -18.349 4.379 0.885 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -17.790 2.841 1.513 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -15.820 2.161 -0.747 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -16.479 5.757 1.453 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -13.489 2.844 -1.153 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -14.151 6.428 1.047 1.00 1.37 H new ATOM 0 HH TYR A 7 -12.129 4.787 -1.213 1.00 1.49 H new ATOM 110 N ALA A 8 -19.601 0.702 -1.000 1.00 0.77 N ATOM 111 CA ALA A 8 -20.038 -0.666 -0.762 1.00 0.72 C ATOM 112 C ALA A 8 -19.664 -1.508 -1.968 1.00 0.62 C ATOM 113 O ALA A 8 -20.431 -2.361 -2.413 1.00 0.69 O ATOM 114 CB ALA A 8 -21.537 -0.713 -0.514 1.00 0.89 C ATOM 0 H ALA A 8 -19.966 1.113 -1.859 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.547 -1.062 0.127 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.845 -1.744 -0.338 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -21.780 -0.108 0.359 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.062 -0.321 -1.385 1.00 0.89 H new ATOM 120 N GLU A 9 -18.494 -1.222 -2.515 1.00 0.57 N ATOM 121 CA GLU A 9 -18.009 -1.888 -3.688 1.00 0.59 C ATOM 122 C GLU A 9 -17.844 -3.375 -3.476 1.00 0.51 C ATOM 123 O GLU A 9 -18.185 -4.169 -4.352 1.00 0.56 O ATOM 124 CB GLU A 9 -16.691 -1.283 -4.146 1.00 0.71 C ATOM 125 CG GLU A 9 -15.747 -0.839 -3.049 1.00 0.64 C ATOM 126 CD GLU A 9 -16.001 0.586 -2.606 1.00 0.75 C ATOM 127 OE1 GLU A 9 -17.126 0.882 -2.159 1.00 1.28 O ATOM 128 OE2 GLU A 9 -15.067 1.401 -2.700 1.00 1.19 O ATOM 0 H GLU A 9 -17.858 -0.515 -2.147 1.00 0.57 H new ATOM 0 HA GLU A 9 -18.761 -1.744 -4.464 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -16.175 -2.015 -4.768 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -16.909 -0.424 -4.780 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -15.851 -1.506 -2.193 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -14.719 -0.929 -3.400 1.00 0.64 H new ATOM 135 N VAL A 10 -17.325 -3.765 -2.318 1.00 0.43 N ATOM 136 CA VAL A 10 -17.135 -5.168 -2.031 1.00 0.42 C ATOM 137 C VAL A 10 -16.411 -5.830 -3.213 1.00 0.46 C ATOM 138 O VAL A 10 -16.777 -6.897 -3.701 1.00 0.53 O ATOM 139 CB VAL A 10 -18.518 -5.759 -1.767 1.00 0.52 C ATOM 140 CG1 VAL A 10 -18.545 -7.279 -1.860 1.00 0.94 C ATOM 141 CG2 VAL A 10 -19.030 -5.302 -0.410 1.00 1.06 C ATOM 0 H VAL A 10 -17.033 -3.131 -1.574 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.511 -5.337 -1.154 1.00 0.42 H new ATOM 0 HB VAL A 10 -19.176 -5.388 -2.553 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -19.555 -7.638 -1.662 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -18.239 -7.588 -2.860 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -17.860 -7.701 -1.125 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -20.017 -5.729 -0.231 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -18.344 -5.635 0.369 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -19.097 -4.214 -0.394 1.00 1.06 H new ATOM 151 N ASP A 11 -15.373 -5.131 -3.664 1.00 0.45 N ATOM 152 CA ASP A 11 -14.537 -5.558 -4.803 1.00 0.53 C ATOM 153 C ASP A 11 -13.727 -4.395 -5.453 1.00 0.54 C ATOM 154 O ASP A 11 -12.866 -4.648 -6.294 1.00 0.68 O ATOM 155 CB ASP A 11 -15.380 -6.238 -5.889 1.00 0.64 C ATOM 156 CG ASP A 11 -15.374 -7.750 -5.769 1.00 1.20 C ATOM 157 OD1 ASP A 11 -14.702 -8.269 -4.854 1.00 1.94 O ATOM 158 OD2 ASP A 11 -16.044 -8.414 -6.588 1.00 1.69 O ATOM 0 H ASP A 11 -15.079 -4.245 -3.253 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.824 -6.266 -4.381 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -16.406 -5.876 -5.827 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -15.000 -5.953 -6.870 1.00 0.64 H new ATOM 163 N GLU A 12 -13.996 -3.130 -5.063 1.00 0.49 N ATOM 164 CA GLU A 12 -13.286 -1.947 -5.619 1.00 0.54 C ATOM 165 C GLU A 12 -12.719 -1.042 -4.497 1.00 0.50 C ATOM 166 O GLU A 12 -13.159 0.096 -4.360 1.00 0.60 O ATOM 167 CB GLU A 12 -14.294 -1.104 -6.378 1.00 0.64 C ATOM 168 CG GLU A 12 -15.272 -1.889 -7.235 1.00 1.27 C ATOM 169 CD GLU A 12 -14.608 -2.585 -8.408 1.00 1.74 C ATOM 170 OE1 GLU A 12 -13.687 -3.392 -8.175 1.00 2.26 O ATOM 171 OE2 GLU A 12 -15.013 -2.320 -9.559 1.00 2.23 O ATOM 0 H GLU A 12 -14.701 -2.897 -4.364 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.472 -2.309 -6.247 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -14.859 -0.508 -5.662 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -13.753 -0.406 -7.017 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -15.774 -2.632 -6.615 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -16.042 -1.214 -7.609 1.00 1.27 H new ATOM 178 N ILE A 13 -11.795 -1.546 -3.685 1.00 0.42 N ATOM 179 CA ILE A 13 -11.242 -0.807 -2.537 1.00 0.38 C ATOM 180 C ILE A 13 -12.257 0.109 -1.815 1.00 0.39 C ATOM 181 O ILE A 13 -12.727 1.097 -2.367 1.00 0.52 O ATOM 182 CB ILE A 13 -10.039 0.070 -2.878 1.00 0.48 C ATOM 183 CG1 ILE A 13 -9.020 -0.695 -3.725 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.428 0.561 -1.585 1.00 0.95 C ATOM 185 CD1 ILE A 13 -9.508 -1.023 -5.120 1.00 1.56 C ATOM 0 H ILE A 13 -11.402 -2.481 -3.798 1.00 0.42 H new ATOM 0 HA ILE A 13 -10.942 -1.623 -1.880 1.00 0.38 H new ATOM 0 HB ILE A 13 -10.360 0.923 -3.475 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -8.107 -0.104 -3.799 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -8.760 -1.622 -3.214 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.566 1.190 -1.806 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -10.167 1.139 -1.030 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.110 -0.292 -0.986 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -8.731 -1.565 -5.659 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -10.404 -1.641 -5.056 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -9.741 -0.100 -5.650 1.00 1.56 H new ATOM 197 N VAL A 14 -12.521 -0.172 -0.539 1.00 0.33 N ATOM 198 CA VAL A 14 -13.399 0.651 0.243 1.00 0.37 C ATOM 199 C VAL A 14 -12.580 1.658 1.071 1.00 0.37 C ATOM 200 O VAL A 14 -13.148 2.550 1.696 1.00 0.48 O ATOM 201 CB VAL A 14 -14.363 -0.199 1.133 1.00 0.38 C ATOM 202 CG1 VAL A 14 -14.270 0.139 2.626 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.803 -0.016 0.669 1.00 0.51 C ATOM 0 H VAL A 14 -12.130 -0.970 -0.037 1.00 0.33 H new ATOM 0 HA VAL A 14 -14.038 1.212 -0.439 1.00 0.37 H new ATOM 0 HB VAL A 14 -14.049 -1.236 1.016 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.965 -0.487 3.185 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -13.254 -0.043 2.978 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.524 1.188 2.778 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -16.466 -0.613 1.296 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -16.079 1.036 0.746 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.895 -0.340 -0.368 1.00 0.51 H new ATOM 213 N GLU A 15 -11.241 1.512 1.092 1.00 0.28 N ATOM 214 CA GLU A 15 -10.432 2.452 1.880 1.00 0.30 C ATOM 215 C GLU A 15 -8.965 2.539 1.443 1.00 0.31 C ATOM 216 O GLU A 15 -8.594 2.040 0.390 1.00 0.56 O ATOM 217 CB GLU A 15 -10.515 2.119 3.365 1.00 0.33 C ATOM 218 CG GLU A 15 -11.362 3.127 4.126 1.00 0.77 C ATOM 219 CD GLU A 15 -11.407 2.844 5.614 1.00 1.01 C ATOM 220 OE1 GLU A 15 -10.770 1.863 6.053 1.00 1.34 O ATOM 221 OE2 GLU A 15 -12.080 3.603 6.340 1.00 1.44 O ATOM 0 H GLU A 15 -10.720 0.788 0.597 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.864 3.435 1.692 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -10.937 1.122 3.490 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.511 2.095 3.788 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -10.964 4.128 3.962 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -12.376 3.118 3.727 1.00 0.77 H new ATOM 228 N LYS A 16 -8.143 3.225 2.256 1.00 0.26 N ATOM 229 CA LYS A 16 -6.724 3.432 1.931 1.00 0.29 C ATOM 230 C LYS A 16 -6.016 4.287 2.991 1.00 0.47 C ATOM 231 O LYS A 16 -6.548 4.476 4.084 1.00 0.82 O ATOM 232 CB LYS A 16 -6.663 4.139 0.587 1.00 0.45 C ATOM 233 CG LYS A 16 -7.374 5.495 0.556 1.00 0.89 C ATOM 234 CD LYS A 16 -6.625 6.555 1.346 1.00 1.44 C ATOM 235 CE LYS A 16 -7.029 7.955 0.940 1.00 2.23 C ATOM 236 NZ LYS A 16 -6.169 8.987 1.576 1.00 3.04 N ATOM 0 H LYS A 16 -8.437 3.643 3.139 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.217 2.468 1.901 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.618 4.283 0.313 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.105 3.492 -0.171 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -7.481 5.823 -0.478 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -8.380 5.385 0.962 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -6.816 6.417 2.410 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -5.553 6.429 1.196 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -6.969 8.050 -0.144 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -8.069 8.128 1.218 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -6.738 9.554 2.237 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -5.396 8.523 2.095 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -5.770 9.607 0.842 1.00 3.04 H new ATOM 250 N ARG A 17 -4.832 4.846 2.644 1.00 0.44 N ATOM 251 CA ARG A 17 -4.079 5.724 3.535 1.00 0.63 C ATOM 252 C ARG A 17 -3.163 4.942 4.474 1.00 1.08 C ATOM 253 O ARG A 17 -3.225 5.117 5.690 1.00 1.89 O ATOM 254 CB ARG A 17 -4.997 6.625 4.366 1.00 1.24 C ATOM 255 CG ARG A 17 -4.235 7.725 5.070 1.00 2.28 C ATOM 256 CD ARG A 17 -4.076 8.954 4.189 1.00 3.13 C ATOM 257 NE ARG A 17 -3.387 10.034 4.884 1.00 3.73 N ATOM 258 CZ ARG A 17 -3.131 11.216 4.336 1.00 4.40 C ATOM 259 NH1 ARG A 17 -3.516 11.472 3.091 1.00 4.67 N ATOM 260 NH2 ARG A 17 -2.489 12.139 5.036 1.00 5.19 N ATOM 0 H ARG A 17 -4.384 4.694 1.740 1.00 0.44 H new ATOM 0 HA ARG A 17 -3.466 6.348 2.884 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -5.753 7.067 3.717 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -5.524 6.021 5.104 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -4.757 8.000 5.987 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -3.251 7.357 5.361 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -3.520 8.687 3.290 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -5.058 9.299 3.865 1.00 3.13 H new ATOM 0 HE ARG A 17 -3.085 9.873 5.845 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -4.010 10.760 2.553 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -3.318 12.381 2.673 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -2.193 11.940 5.992 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -2.290 13.048 4.619 1.00 5.19 H new ATOM 274 N GLY A 18 -2.309 4.089 3.919 1.00 1.31 N ATOM 275 CA GLY A 18 -1.403 3.327 4.761 1.00 2.00 C ATOM 276 C GLY A 18 -0.432 4.226 5.509 1.00 2.22 C ATOM 277 O GLY A 18 -0.713 5.407 5.717 1.00 2.45 O ATOM 0 H GLY A 18 -2.227 3.912 2.918 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -1.979 2.741 5.477 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -0.844 2.621 4.147 1.00 2.00 H new ATOM 281 N LYS A 19 0.712 3.671 5.901 1.00 2.48 N ATOM 282 CA LYS A 19 1.727 4.432 6.613 1.00 2.97 C ATOM 283 C LYS A 19 2.371 5.473 5.675 1.00 2.66 C ATOM 284 O LYS A 19 1.755 5.897 4.700 1.00 2.54 O ATOM 285 CB LYS A 19 2.779 3.473 7.198 1.00 3.46 C ATOM 286 CG LYS A 19 2.196 2.427 8.139 1.00 4.17 C ATOM 287 CD LYS A 19 1.484 3.093 9.297 1.00 4.98 C ATOM 288 CE LYS A 19 0.909 2.076 10.264 1.00 5.96 C ATOM 289 NZ LYS A 19 0.219 2.718 11.419 1.00 6.54 N ATOM 0 H LYS A 19 0.957 2.695 5.736 1.00 2.48 H new ATOM 0 HA LYS A 19 1.263 4.973 7.438 1.00 2.97 H new ATOM 0 HB2 LYS A 19 3.292 2.968 6.380 1.00 3.46 H new ATOM 0 HB3 LYS A 19 3.529 4.054 7.734 1.00 3.46 H new ATOM 0 HG2 LYS A 19 1.500 1.788 7.595 1.00 4.17 H new ATOM 0 HG3 LYS A 19 2.992 1.784 8.515 1.00 4.17 H new ATOM 0 HD2 LYS A 19 2.180 3.744 9.826 1.00 4.98 H new ATOM 0 HD3 LYS A 19 0.683 3.726 8.916 1.00 4.98 H new ATOM 0 HE2 LYS A 19 0.205 1.433 9.735 1.00 5.96 H new ATOM 0 HE3 LYS A 19 1.710 1.436 10.633 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 -0.157 1.983 12.051 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 0.895 3.311 11.941 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 -0.563 3.309 11.071 1.00 6.54 H new ATOM 303 N GLY A 20 3.603 5.888 5.981 1.00 2.95 N ATOM 304 CA GLY A 20 4.280 6.877 5.162 1.00 3.08 C ATOM 305 C GLY A 20 4.572 6.402 3.748 1.00 2.93 C ATOM 306 O GLY A 20 4.731 7.215 2.839 1.00 3.38 O ATOM 0 H GLY A 20 4.141 5.555 6.781 1.00 2.95 H new ATOM 0 HA2 GLY A 20 3.667 7.777 5.114 1.00 3.08 H new ATOM 0 HA3 GLY A 20 5.218 7.155 5.644 1.00 3.08 H new ATOM 310 N LYS A 21 4.662 5.090 3.557 1.00 2.71 N ATOM 311 CA LYS A 21 4.964 4.541 2.239 1.00 2.99 C ATOM 312 C LYS A 21 4.083 3.342 1.917 1.00 2.67 C ATOM 313 O LYS A 21 3.560 3.223 0.809 1.00 3.19 O ATOM 314 CB LYS A 21 6.438 4.141 2.169 1.00 3.64 C ATOM 315 CG LYS A 21 6.824 3.463 0.866 1.00 4.42 C ATOM 316 CD LYS A 21 8.283 3.037 0.872 1.00 5.23 C ATOM 317 CE LYS A 21 8.651 2.300 -0.406 1.00 5.87 C ATOM 318 NZ LYS A 21 10.070 1.857 -0.401 1.00 6.40 N ATOM 0 H LYS A 21 4.532 4.393 4.290 1.00 2.71 H new ATOM 0 HA LYS A 21 4.759 5.313 1.498 1.00 2.99 H new ATOM 0 HB2 LYS A 21 7.054 5.031 2.302 1.00 3.64 H new ATOM 0 HB3 LYS A 21 6.663 3.470 2.998 1.00 3.64 H new ATOM 0 HG2 LYS A 21 6.190 2.591 0.706 1.00 4.42 H new ATOM 0 HG3 LYS A 21 6.646 4.144 0.033 1.00 4.42 H new ATOM 0 HD2 LYS A 21 8.919 3.915 0.984 1.00 5.23 H new ATOM 0 HD3 LYS A 21 8.472 2.394 1.732 1.00 5.23 H new ATOM 0 HE2 LYS A 21 8.001 1.434 -0.526 1.00 5.87 H new ATOM 0 HE3 LYS A 21 8.477 2.950 -1.263 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 10.281 1.359 -1.289 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 10.692 2.686 -0.312 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 10.231 1.216 0.402 1.00 6.40 H new ATOM 332 N ASP A 22 3.920 2.457 2.891 1.00 2.05 N ATOM 333 CA ASP A 22 3.099 1.265 2.720 1.00 1.82 C ATOM 334 C ASP A 22 1.610 1.593 2.667 1.00 1.49 C ATOM 335 O ASP A 22 0.809 1.118 3.474 1.00 1.91 O ATOM 336 CB ASP A 22 3.397 0.221 3.801 1.00 2.35 C ATOM 337 CG ASP A 22 3.567 0.836 5.175 1.00 2.77 C ATOM 338 OD1 ASP A 22 4.561 1.565 5.371 1.00 3.13 O ATOM 339 OD2 ASP A 22 2.708 0.596 6.049 1.00 3.28 O ATOM 0 H ASP A 22 4.348 2.543 3.813 1.00 2.05 H new ATOM 0 HA ASP A 22 3.366 0.835 1.755 1.00 1.82 H new ATOM 0 HB2 ASP A 22 2.586 -0.507 3.831 1.00 2.35 H new ATOM 0 HB3 ASP A 22 4.304 -0.322 3.536 1.00 2.35 H new ATOM 344 N VAL A 23 1.265 2.358 1.646 1.00 0.98 N ATOM 345 CA VAL A 23 -0.107 2.728 1.354 1.00 0.77 C ATOM 346 C VAL A 23 -0.741 1.599 0.571 1.00 0.57 C ATOM 347 O VAL A 23 -0.054 0.853 -0.122 1.00 0.70 O ATOM 348 CB VAL A 23 -0.179 3.974 0.472 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.536 4.637 0.579 1.00 1.50 C ATOM 350 CG2 VAL A 23 0.943 4.946 0.790 1.00 1.54 C ATOM 0 H VAL A 23 1.941 2.745 0.987 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.614 2.925 2.299 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.046 3.657 -0.562 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -1.560 5.521 -0.058 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.309 3.938 0.259 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -1.717 4.930 1.613 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.861 5.820 0.144 1.00 1.54 H new ATOM 0 HG22 VAL A 23 0.871 5.257 1.832 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.904 4.460 0.622 1.00 1.54 H new ATOM 360 N GLU A 24 -2.038 1.466 0.689 1.00 0.53 N ATOM 361 CA GLU A 24 -2.728 0.417 0.001 1.00 0.45 C ATOM 362 C GLU A 24 -4.210 0.704 -0.121 1.00 0.44 C ATOM 363 O GLU A 24 -4.802 1.449 0.651 1.00 0.47 O ATOM 364 CB GLU A 24 -2.450 -0.946 0.669 1.00 0.66 C ATOM 365 CG GLU A 24 -1.597 -0.859 1.931 1.00 1.82 C ATOM 366 CD GLU A 24 -1.600 -2.126 2.757 1.00 2.49 C ATOM 367 OE1 GLU A 24 -2.617 -2.387 3.433 1.00 2.95 O ATOM 368 OE2 GLU A 24 -0.592 -2.856 2.733 1.00 3.03 O ATOM 0 H GLU A 24 -2.632 2.072 1.255 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.341 0.369 -1.017 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -3.401 -1.417 0.918 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.951 -1.596 -0.050 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -0.571 -0.622 1.649 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -1.957 -0.034 2.546 1.00 1.82 H new ATOM 375 N TYR A 25 -4.756 0.106 -1.174 1.00 0.44 N ATOM 376 CA TYR A 25 -6.143 0.268 -1.537 1.00 0.46 C ATOM 377 C TYR A 25 -6.829 -1.053 -1.774 1.00 0.50 C ATOM 378 O TYR A 25 -6.646 -1.688 -2.795 1.00 0.76 O ATOM 379 CB TYR A 25 -6.209 1.158 -2.779 1.00 0.46 C ATOM 380 CG TYR A 25 -5.561 2.461 -2.498 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.206 2.539 -2.293 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.309 3.589 -2.366 1.00 0.48 C ATOM 383 CE1 TYR A 25 -3.604 3.713 -1.960 1.00 0.46 C ATOM 384 CE2 TYR A 25 -5.726 4.780 -2.049 1.00 0.56 C ATOM 385 CZ TYR A 25 -4.363 4.849 -1.841 1.00 0.49 C ATOM 386 OH TYR A 25 -3.771 6.044 -1.500 1.00 0.67 O ATOM 0 H TYR A 25 -4.236 -0.509 -1.800 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.676 0.737 -0.710 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -5.712 0.667 -3.616 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.247 1.313 -3.071 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.604 1.648 -2.398 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.378 3.541 -2.514 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -2.538 3.750 -1.791 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -6.331 5.670 -1.961 1.00 0.56 H new ATOM 0 HH TYR A 25 -4.266 6.455 -0.761 1.00 0.67 H new ATOM 396 N LEU A 26 -7.622 -1.443 -0.788 1.00 0.29 N ATOM 397 CA LEU A 26 -8.353 -2.692 -0.819 1.00 0.30 C ATOM 398 C LEU A 26 -9.091 -2.894 0.499 1.00 0.25 C ATOM 399 O LEU A 26 -8.621 -3.629 1.325 1.00 0.35 O ATOM 400 CB LEU A 26 -7.365 -3.848 -1.017 1.00 0.43 C ATOM 401 CG LEU A 26 -6.984 -4.267 -2.454 1.00 0.86 C ATOM 402 CD1 LEU A 26 -6.637 -5.743 -2.490 1.00 1.45 C ATOM 403 CD2 LEU A 26 -8.069 -3.949 -3.482 1.00 1.65 C ATOM 0 H LEU A 26 -7.775 -0.896 0.059 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.072 -2.667 -1.638 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.444 -3.588 -0.495 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.778 -4.724 -0.517 1.00 0.43 H new ATOM 0 HG LEU A 26 -6.112 -3.676 -2.734 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -6.370 -6.029 -3.507 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -5.794 -5.935 -1.826 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -7.497 -6.327 -2.163 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -7.739 -4.268 -4.470 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -8.986 -4.476 -3.218 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -8.258 -2.875 -3.492 1.00 1.65 H new ATOM 415 N VAL A 27 -10.227 -2.244 0.733 1.00 0.22 N ATOM 416 CA VAL A 27 -10.899 -2.449 2.021 1.00 0.23 C ATOM 417 C VAL A 27 -12.395 -2.698 1.864 1.00 0.22 C ATOM 418 O VAL A 27 -13.197 -2.226 2.661 1.00 0.33 O ATOM 419 CB VAL A 27 -10.696 -1.239 2.938 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.276 -1.498 4.320 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.222 -0.881 3.042 1.00 0.41 C ATOM 0 H VAL A 27 -10.687 -1.602 0.088 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.447 -3.336 2.464 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.227 -0.395 2.497 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.118 -0.623 4.951 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.344 -1.696 4.235 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -10.782 -2.361 4.766 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.102 -0.019 3.698 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.670 -1.727 3.451 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.835 -0.640 2.052 1.00 0.41 H new ATOM 431 N ARG A 28 -12.770 -3.399 0.808 1.00 0.17 N ATOM 432 CA ARG A 28 -14.190 -3.634 0.499 1.00 0.23 C ATOM 433 C ARG A 28 -14.606 -5.073 0.294 1.00 0.29 C ATOM 434 O ARG A 28 -15.640 -5.510 0.789 1.00 0.51 O ATOM 435 CB ARG A 28 -14.535 -2.894 -0.786 1.00 0.30 C ATOM 436 CG ARG A 28 -13.346 -2.595 -1.696 1.00 0.32 C ATOM 437 CD ARG A 28 -12.834 -3.805 -2.455 1.00 0.44 C ATOM 438 NE ARG A 28 -11.508 -4.247 -2.016 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.855 -5.272 -2.564 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.326 -5.869 -3.640 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.715 -5.680 -2.051 1.00 1.56 N ATOM 0 H ARG A 28 -12.120 -3.819 0.144 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.722 -3.282 1.383 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.261 -3.485 -1.344 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -15.021 -1.953 -0.527 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.633 -1.824 -2.411 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.534 -2.185 -1.095 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -13.541 -4.626 -2.335 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -12.797 -3.569 -3.518 1.00 0.44 H new ATOM 0 HE ARG A 28 -11.060 -3.744 -1.250 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -12.198 -5.548 -4.061 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.819 -6.652 -4.052 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.328 -5.212 -1.232 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -9.218 -6.465 -2.473 1.00 1.56 H new ATOM 455 N TRP A 29 -13.810 -5.785 -0.460 1.00 0.30 N ATOM 456 CA TRP A 29 -14.096 -7.146 -0.775 1.00 0.36 C ATOM 457 C TRP A 29 -14.508 -7.945 0.464 1.00 0.37 C ATOM 458 O TRP A 29 -15.682 -7.984 0.834 1.00 0.52 O ATOM 459 CB TRP A 29 -12.930 -7.794 -1.573 1.00 0.44 C ATOM 460 CG TRP A 29 -11.518 -7.681 -1.017 1.00 0.43 C ATOM 461 CD1 TRP A 29 -10.419 -8.307 -1.546 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.029 -6.936 0.131 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.300 -8.020 -0.808 1.00 0.60 N ATOM 464 CE2 TRP A 29 -9.641 -7.187 0.221 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.617 -6.095 1.098 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -8.845 -6.631 1.224 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -10.833 -5.560 2.079 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.468 -5.829 2.139 1.00 0.44 C ATOM 0 H TRP A 29 -12.946 -5.430 -0.870 1.00 0.30 H new ATOM 0 HA TRP A 29 -14.964 -7.166 -1.434 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.157 -8.854 -1.689 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -12.929 -7.357 -2.572 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -10.433 -8.938 -2.422 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.362 -8.372 -0.997 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.674 -5.877 1.063 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -7.784 -6.826 1.275 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.280 -4.916 2.822 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -8.883 -5.390 2.934 1.00 0.44 H new ATOM 479 N LYS A 30 -13.537 -8.545 1.092 1.00 0.35 N ATOM 480 CA LYS A 30 -13.766 -9.329 2.283 1.00 0.43 C ATOM 481 C LYS A 30 -13.926 -8.398 3.470 1.00 0.45 C ATOM 482 O LYS A 30 -14.988 -7.802 3.657 1.00 0.84 O ATOM 483 CB LYS A 30 -12.644 -10.358 2.502 1.00 0.52 C ATOM 484 CG LYS A 30 -12.570 -11.422 1.423 1.00 1.24 C ATOM 485 CD LYS A 30 -13.830 -12.264 1.398 1.00 1.88 C ATOM 486 CE LYS A 30 -13.755 -13.336 0.321 1.00 2.53 C ATOM 487 NZ LYS A 30 -12.666 -14.322 0.579 1.00 3.39 N ATOM 0 H LYS A 30 -12.562 -8.507 0.796 1.00 0.35 H new ATOM 0 HA LYS A 30 -14.686 -9.902 2.165 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -11.689 -9.835 2.550 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -12.791 -10.842 3.467 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -12.426 -10.949 0.451 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -11.705 -12.062 1.598 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -13.977 -12.732 2.371 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -14.694 -11.624 1.219 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -14.710 -13.859 0.265 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -13.593 -12.864 -0.648 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -12.778 -15.138 -0.056 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -11.744 -13.873 0.407 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -12.716 -14.643 1.567 1.00 3.39 H new ATOM 501 N ASP A 31 -12.867 -8.251 4.273 1.00 0.56 N ATOM 502 CA ASP A 31 -12.887 -7.380 5.432 1.00 0.58 C ATOM 503 C ASP A 31 -14.197 -7.525 6.191 1.00 0.89 C ATOM 504 O ASP A 31 -14.783 -8.608 6.205 1.00 1.45 O ATOM 505 CB ASP A 31 -12.624 -5.940 4.998 1.00 0.73 C ATOM 506 CG ASP A 31 -13.735 -5.377 4.134 1.00 1.49 C ATOM 507 OD1 ASP A 31 -14.886 -5.303 4.615 1.00 2.01 O ATOM 508 OD2 ASP A 31 -13.453 -5.003 2.977 1.00 2.14 O ATOM 0 H ASP A 31 -11.980 -8.734 4.131 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.093 -7.671 6.120 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -12.505 -5.314 5.883 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.684 -5.897 4.448 1.00 0.73 H new ATOM 513 N GLY A 32 -14.647 -6.462 6.839 1.00 1.01 N ATOM 514 CA GLY A 32 -15.866 -6.531 7.615 1.00 1.34 C ATOM 515 C GLY A 32 -15.583 -7.065 9.001 1.00 1.55 C ATOM 516 O GLY A 32 -15.925 -6.433 10.000 1.00 1.78 O ATOM 0 H GLY A 32 -14.188 -5.551 6.841 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.316 -5.541 7.685 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -16.588 -7.174 7.112 1.00 1.34 H new ATOM 520 N GLY A 33 -14.921 -8.213 9.067 1.00 1.72 N ATOM 521 CA GLY A 33 -14.556 -8.779 10.343 1.00 2.06 C ATOM 522 C GLY A 33 -13.232 -8.202 10.797 1.00 1.90 C ATOM 523 O GLY A 33 -13.057 -7.819 11.950 1.00 2.08 O ATOM 0 H GLY A 33 -14.632 -8.760 8.256 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -15.329 -8.565 11.081 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -14.483 -9.864 10.263 1.00 2.06 H new ATOM 527 N ASP A 34 -12.300 -8.148 9.845 1.00 1.71 N ATOM 528 CA ASP A 34 -10.967 -7.622 10.086 1.00 1.59 C ATOM 529 C ASP A 34 -10.601 -6.650 8.953 1.00 1.24 C ATOM 530 O ASP A 34 -11.484 -6.114 8.296 1.00 1.42 O ATOM 531 CB ASP A 34 -9.949 -8.757 10.195 1.00 1.74 C ATOM 532 CG ASP A 34 -10.279 -9.712 11.315 1.00 2.18 C ATOM 533 OD1 ASP A 34 -10.303 -9.278 12.489 1.00 2.53 O ATOM 534 OD2 ASP A 34 -10.518 -10.905 11.024 1.00 2.74 O ATOM 0 H ASP A 34 -12.453 -8.468 8.889 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.952 -7.084 11.034 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -9.914 -9.303 9.252 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -8.956 -8.338 10.358 1.00 1.74 H new ATOM 539 N CYS A 35 -9.305 -6.447 8.700 1.00 1.02 N ATOM 540 CA CYS A 35 -8.859 -5.570 7.624 1.00 0.90 C ATOM 541 C CYS A 35 -7.898 -6.353 6.748 1.00 0.76 C ATOM 542 O CYS A 35 -7.116 -7.145 7.270 1.00 0.96 O ATOM 543 CB CYS A 35 -8.188 -4.335 8.197 1.00 1.24 C ATOM 544 SG CYS A 35 -8.573 -2.801 7.315 1.00 1.85 S ATOM 0 H CYS A 35 -8.548 -6.881 9.229 1.00 1.02 H new ATOM 0 HA CYS A 35 -9.709 -5.235 7.029 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -8.485 -4.225 9.240 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -7.108 -4.485 8.187 1.00 1.24 H new ATOM 0 HG CYS A 35 -7.470 -2.246 6.907 1.00 1.85 H new ATOM 550 N GLU A 36 -7.987 -6.191 5.416 1.00 0.54 N ATOM 551 CA GLU A 36 -7.141 -6.981 4.514 1.00 0.50 C ATOM 552 C GLU A 36 -6.582 -6.220 3.332 1.00 0.41 C ATOM 553 O GLU A 36 -5.982 -6.831 2.441 1.00 0.54 O ATOM 554 CB GLU A 36 -7.913 -8.178 3.973 1.00 0.53 C ATOM 555 CG GLU A 36 -9.307 -8.391 4.553 1.00 0.65 C ATOM 556 CD GLU A 36 -9.273 -8.890 5.982 1.00 1.34 C ATOM 557 OE1 GLU A 36 -8.164 -9.178 6.478 1.00 2.09 O ATOM 558 OE2 GLU A 36 -10.349 -8.972 6.610 1.00 1.76 O ATOM 0 H GLU A 36 -8.619 -5.538 4.953 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.296 -7.284 5.132 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -8.003 -8.069 2.892 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.324 -9.077 4.154 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.860 -7.453 4.513 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.848 -9.107 3.935 1.00 0.65 H new ATOM 565 N TRP A 37 -6.744 -4.919 3.340 1.00 0.43 N ATOM 566 CA TRP A 37 -6.210 -4.087 2.274 1.00 0.45 C ATOM 567 C TRP A 37 -4.702 -4.256 2.256 1.00 0.52 C ATOM 568 O TRP A 37 -4.079 -4.234 3.325 1.00 0.93 O ATOM 569 CB TRP A 37 -6.580 -2.614 2.500 1.00 0.82 C ATOM 570 CG TRP A 37 -5.602 -1.795 3.291 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.757 -0.846 2.802 1.00 0.78 C ATOM 572 CD2 TRP A 37 -5.380 -1.850 4.696 1.00 0.85 C ATOM 573 NE1 TRP A 37 -4.019 -0.300 3.827 1.00 1.38 N ATOM 574 CE2 TRP A 37 -4.388 -0.908 5.002 1.00 1.36 C ATOM 575 CE3 TRP A 37 -5.933 -2.607 5.730 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -3.940 -0.711 6.298 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -5.493 -2.404 7.013 1.00 1.44 C ATOM 578 CH2 TRP A 37 -4.506 -1.462 7.287 1.00 1.83 C ATOM 0 H TRP A 37 -7.240 -4.408 4.070 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.635 -4.391 1.317 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.713 -2.142 1.527 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -7.545 -2.578 3.006 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.678 -0.563 1.763 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -3.316 0.433 3.730 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -6.697 -3.342 5.523 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -3.169 0.012 6.518 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -5.918 -2.982 7.820 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -4.180 -1.322 8.307 1.00 1.83 H new ATOM 589 N VAL A 38 -4.160 -4.447 1.032 1.00 0.44 N ATOM 590 CA VAL A 38 -2.718 -4.648 0.772 1.00 0.55 C ATOM 591 C VAL A 38 -2.253 -3.970 -0.530 1.00 0.56 C ATOM 592 O VAL A 38 -3.014 -3.874 -1.477 1.00 1.64 O ATOM 593 CB VAL A 38 -2.378 -6.173 0.723 1.00 0.99 C ATOM 594 CG1 VAL A 38 -2.478 -6.841 2.131 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.329 -6.860 -0.245 1.00 1.37 C ATOM 0 H VAL A 38 -4.724 -4.466 0.182 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.182 -4.178 1.597 1.00 0.55 H new ATOM 0 HB VAL A 38 -1.347 -6.282 0.386 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -2.234 -7.900 2.049 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -1.778 -6.359 2.813 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -3.492 -6.731 2.515 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -3.100 -7.925 -0.286 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -4.356 -6.723 0.094 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -3.214 -6.425 -1.238 1.00 1.37 H new ATOM 605 N LYS A 39 -0.982 -3.513 -0.574 1.00 0.48 N ATOM 606 CA LYS A 39 -0.434 -2.873 -1.755 1.00 0.37 C ATOM 607 C LYS A 39 -1.346 -1.791 -2.310 1.00 0.42 C ATOM 608 O LYS A 39 -2.535 -2.003 -2.486 1.00 1.01 O ATOM 609 CB LYS A 39 -0.150 -3.904 -2.845 1.00 0.93 C ATOM 610 CG LYS A 39 -1.151 -5.108 -2.935 1.00 1.70 C ATOM 611 CD LYS A 39 -0.760 -6.087 -4.015 1.00 2.26 C ATOM 612 CE LYS A 39 -1.721 -7.266 -4.059 1.00 2.93 C ATOM 613 NZ LYS A 39 -1.362 -8.256 -5.114 1.00 3.46 N ATOM 0 H LYS A 39 -0.328 -3.583 0.205 1.00 0.48 H new ATOM 0 HA LYS A 39 0.496 -2.398 -1.444 1.00 0.37 H new ATOM 0 HB2 LYS A 39 -0.142 -3.392 -3.807 1.00 0.93 H new ATOM 0 HB3 LYS A 39 0.852 -4.302 -2.687 1.00 0.93 H new ATOM 0 HG2 LYS A 39 -1.187 -5.622 -1.975 1.00 1.70 H new ATOM 0 HG3 LYS A 39 -2.155 -4.731 -3.133 1.00 1.70 H new ATOM 0 HD2 LYS A 39 -0.753 -5.583 -4.982 1.00 2.26 H new ATOM 0 HD3 LYS A 39 0.253 -6.446 -3.835 1.00 2.26 H new ATOM 0 HE2 LYS A 39 -1.728 -7.761 -3.088 1.00 2.93 H new ATOM 0 HE3 LYS A 39 -2.732 -6.900 -4.238 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 -2.046 -9.039 -5.103 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 -1.381 -7.793 -6.045 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 -0.408 -8.628 -4.931 1.00 3.46 H new ATOM 627 N GLY A 40 -0.758 -0.628 -2.598 1.00 0.34 N ATOM 628 CA GLY A 40 -1.468 0.507 -3.150 1.00 0.25 C ATOM 629 C GLY A 40 -0.934 0.843 -4.522 1.00 0.40 C ATOM 630 O GLY A 40 -1.648 0.786 -5.522 1.00 0.49 O ATOM 0 H GLY A 40 0.236 -0.455 -2.449 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.533 0.283 -3.212 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.361 1.368 -2.490 1.00 0.25 H new ATOM 634 N VAL A 41 0.356 1.179 -4.584 1.00 0.54 N ATOM 635 CA VAL A 41 0.997 1.506 -5.862 1.00 0.73 C ATOM 636 C VAL A 41 0.622 0.457 -6.899 1.00 0.78 C ATOM 637 O VAL A 41 0.339 0.766 -8.057 1.00 0.95 O ATOM 638 CB VAL A 41 2.530 1.577 -5.729 1.00 0.90 C ATOM 639 CG1 VAL A 41 3.176 1.866 -7.069 1.00 1.46 C ATOM 640 CG2 VAL A 41 2.936 2.612 -4.692 1.00 1.53 C ATOM 0 H VAL A 41 0.973 1.232 -3.774 1.00 0.54 H new ATOM 0 HA VAL A 41 0.643 2.488 -6.175 1.00 0.73 H new ATOM 0 HB VAL A 41 2.886 0.604 -5.389 1.00 0.90 H new ATOM 0 HG11 VAL A 41 4.258 1.911 -6.949 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.922 1.074 -7.774 1.00 1.46 H new ATOM 0 HG13 VAL A 41 2.813 2.821 -7.450 1.00 1.46 H new ATOM 0 HG21 VAL A 41 4.023 2.644 -4.616 1.00 1.53 H new ATOM 0 HG22 VAL A 41 2.564 3.592 -4.991 1.00 1.53 H new ATOM 0 HG23 VAL A 41 2.512 2.343 -3.724 1.00 1.53 H new ATOM 650 N HIS A 42 0.581 -0.786 -6.440 1.00 0.68 N ATOM 651 CA HIS A 42 0.192 -1.892 -7.289 1.00 0.76 C ATOM 652 C HIS A 42 -1.317 -1.881 -7.446 1.00 0.71 C ATOM 653 O HIS A 42 -1.847 -2.132 -8.529 1.00 0.84 O ATOM 654 CB HIS A 42 0.646 -3.225 -6.687 1.00 0.78 C ATOM 655 CG HIS A 42 2.086 -3.237 -6.272 1.00 1.62 C ATOM 656 ND1 HIS A 42 3.130 -3.016 -7.148 1.00 2.42 N ATOM 657 CD2 HIS A 42 2.653 -3.434 -5.057 1.00 2.23 C ATOM 658 CE1 HIS A 42 4.273 -3.080 -6.490 1.00 3.43 C ATOM 659 NE2 HIS A 42 4.011 -3.331 -5.221 1.00 3.33 N ATOM 0 H HIS A 42 0.814 -1.049 -5.482 1.00 0.68 H new ATOM 0 HA HIS A 42 0.669 -1.782 -8.263 1.00 0.76 H new ATOM 0 HB2 HIS A 42 0.025 -3.453 -5.821 1.00 0.78 H new ATOM 0 HB3 HIS A 42 0.480 -4.018 -7.416 1.00 0.78 H new ATOM 0 HD2 HIS A 42 2.133 -3.635 -4.132 1.00 2.23 H new ATOM 0 HE1 HIS A 42 5.256 -2.949 -6.918 1.00 3.43 H new ATOM 0 HE2 HIS A 42 4.706 -3.432 -4.481 1.00 3.33 H new ATOM 668 N VAL A 43 -2.004 -1.578 -6.343 1.00 0.57 N ATOM 669 CA VAL A 43 -3.456 -1.521 -6.338 1.00 0.58 C ATOM 670 C VAL A 43 -3.959 -0.112 -6.623 1.00 0.56 C ATOM 671 O VAL A 43 -4.906 0.351 -5.989 1.00 0.55 O ATOM 672 CB VAL A 43 -4.056 -2.012 -4.999 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.562 -2.123 -5.137 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.456 -3.352 -4.613 1.00 0.56 C ATOM 0 H VAL A 43 -1.572 -1.369 -5.443 1.00 0.57 H new ATOM 0 HA VAL A 43 -3.787 -2.190 -7.132 1.00 0.58 H new ATOM 0 HB VAL A 43 -3.820 -1.296 -4.212 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -5.989 -2.469 -4.196 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -5.977 -1.147 -5.387 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -5.804 -2.833 -5.928 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -3.887 -3.685 -3.669 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -3.673 -4.085 -5.390 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.377 -3.249 -4.502 1.00 0.56 H new ATOM 684 N ALA A 44 -3.328 0.567 -7.578 1.00 0.62 N ATOM 685 CA ALA A 44 -3.732 1.922 -7.931 1.00 0.63 C ATOM 686 C ALA A 44 -3.731 2.817 -6.696 1.00 0.50 C ATOM 687 O ALA A 44 -4.780 3.276 -6.245 1.00 0.51 O ATOM 688 CB ALA A 44 -5.108 1.906 -8.582 1.00 0.75 C ATOM 0 H ALA A 44 -2.542 0.203 -8.116 1.00 0.62 H new ATOM 0 HA ALA A 44 -3.015 2.327 -8.646 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -5.400 2.924 -8.841 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -5.076 1.296 -9.485 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -5.835 1.487 -7.886 1.00 0.75 H new ATOM 694 N GLU A 45 -2.544 3.042 -6.143 1.00 0.46 N ATOM 695 CA GLU A 45 -2.405 3.860 -4.946 1.00 0.37 C ATOM 696 C GLU A 45 -3.021 5.241 -5.134 1.00 0.35 C ATOM 697 O GLU A 45 -4.016 5.590 -4.498 1.00 0.39 O ATOM 698 CB GLU A 45 -0.917 3.993 -4.559 1.00 0.48 C ATOM 699 CG GLU A 45 -0.557 5.258 -3.779 1.00 0.57 C ATOM 700 CD GLU A 45 0.814 5.185 -3.135 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.810 5.022 -3.872 1.00 1.21 O ATOM 702 OE2 GLU A 45 0.893 5.295 -1.892 1.00 1.28 O ATOM 0 H GLU A 45 -1.666 2.670 -6.505 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.944 3.360 -4.141 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.634 3.125 -3.963 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.318 3.964 -5.469 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -0.592 6.115 -4.451 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.307 5.428 -3.007 1.00 0.57 H new ATOM 709 N ASP A 46 -2.388 6.032 -5.986 1.00 0.38 N ATOM 710 CA ASP A 46 -2.826 7.398 -6.240 1.00 0.43 C ATOM 711 C ASP A 46 -4.149 7.462 -6.998 1.00 0.45 C ATOM 712 O ASP A 46 -4.679 8.550 -7.227 1.00 0.67 O ATOM 713 CB ASP A 46 -1.751 8.158 -7.016 1.00 0.57 C ATOM 714 CG ASP A 46 -1.427 7.508 -8.347 1.00 1.40 C ATOM 715 OD1 ASP A 46 -2.353 7.356 -9.172 1.00 2.14 O ATOM 716 OD2 ASP A 46 -0.251 7.147 -8.564 1.00 2.07 O ATOM 0 H ASP A 46 -1.564 5.750 -6.517 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.987 7.864 -5.268 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -2.086 9.181 -7.187 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -0.845 8.216 -6.413 1.00 0.57 H new ATOM 721 N VAL A 47 -4.680 6.314 -7.402 1.00 0.35 N ATOM 722 CA VAL A 47 -5.932 6.291 -8.144 1.00 0.41 C ATOM 723 C VAL A 47 -7.128 6.239 -7.213 1.00 0.41 C ATOM 724 O VAL A 47 -8.114 6.948 -7.413 1.00 0.51 O ATOM 725 CB VAL A 47 -5.986 5.088 -9.107 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.300 5.066 -9.872 1.00 0.59 C ATOM 727 CG2 VAL A 47 -4.806 5.120 -10.066 1.00 0.56 C ATOM 0 H VAL A 47 -4.268 5.397 -7.230 1.00 0.35 H new ATOM 0 HA VAL A 47 -5.974 7.215 -8.721 1.00 0.41 H new ATOM 0 HB VAL A 47 -5.924 4.174 -8.516 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.315 4.209 -10.545 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.129 4.990 -9.169 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.399 5.984 -10.452 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -4.860 4.264 -10.738 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -4.835 6.041 -10.648 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -3.876 5.078 -9.500 1.00 0.56 H new ATOM 737 N ALA A 48 -7.047 5.393 -6.199 1.00 0.38 N ATOM 738 CA ALA A 48 -8.142 5.259 -5.257 1.00 0.44 C ATOM 739 C ALA A 48 -8.039 6.274 -4.119 1.00 0.39 C ATOM 740 O ALA A 48 -9.027 6.554 -3.447 1.00 0.46 O ATOM 741 CB ALA A 48 -8.227 3.834 -4.734 1.00 0.52 C ATOM 0 H ALA A 48 -6.243 4.795 -6.009 1.00 0.38 H new ATOM 0 HA ALA A 48 -9.068 5.478 -5.788 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -9.054 3.754 -4.029 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -8.392 3.150 -5.567 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -7.295 3.575 -4.231 1.00 0.52 H new ATOM 747 N LYS A 49 -6.852 6.839 -3.902 1.00 0.35 N ATOM 748 CA LYS A 49 -6.688 7.830 -2.838 1.00 0.41 C ATOM 749 C LYS A 49 -7.699 8.947 -3.005 1.00 0.43 C ATOM 750 O LYS A 49 -8.396 9.323 -2.064 1.00 0.59 O ATOM 751 CB LYS A 49 -5.263 8.397 -2.814 1.00 0.49 C ATOM 752 CG LYS A 49 -4.913 9.291 -3.992 1.00 1.19 C ATOM 753 CD LYS A 49 -3.510 9.861 -3.846 1.00 1.51 C ATOM 754 CE LYS A 49 -3.131 10.729 -5.035 1.00 1.95 C ATOM 755 NZ LYS A 49 -4.007 11.929 -5.150 1.00 2.65 N ATOM 0 H LYS A 49 -6.007 6.634 -4.435 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.862 7.332 -1.884 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -5.128 8.964 -1.893 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.557 7.567 -2.784 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -4.983 8.722 -4.919 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.635 10.105 -4.062 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -3.450 10.450 -2.931 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -2.794 9.045 -3.748 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -2.093 11.046 -4.937 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -3.199 10.141 -5.950 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -3.534 12.650 -5.731 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -4.907 11.660 -5.597 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -4.193 12.315 -4.202 1.00 2.65 H new ATOM 769 N ASP A 50 -7.790 9.466 -4.210 1.00 0.41 N ATOM 770 CA ASP A 50 -8.724 10.534 -4.491 1.00 0.50 C ATOM 771 C ASP A 50 -10.149 10.111 -4.164 1.00 0.51 C ATOM 772 O ASP A 50 -10.984 10.935 -3.788 1.00 0.68 O ATOM 773 CB ASP A 50 -8.596 10.966 -5.949 1.00 0.58 C ATOM 774 CG ASP A 50 -7.290 11.683 -6.223 1.00 1.27 C ATOM 775 OD1 ASP A 50 -6.222 11.069 -6.024 1.00 1.96 O ATOM 776 OD2 ASP A 50 -7.336 12.862 -6.636 1.00 1.69 O ATOM 0 H ASP A 50 -7.230 9.167 -5.009 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.484 11.387 -3.856 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -8.669 10.090 -6.593 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -9.429 11.621 -6.206 1.00 0.58 H new ATOM 781 N TYR A 51 -10.414 8.824 -4.294 1.00 0.51 N ATOM 782 CA TYR A 51 -11.730 8.283 -3.999 1.00 0.57 C ATOM 783 C TYR A 51 -12.037 8.356 -2.513 1.00 0.52 C ATOM 784 O TYR A 51 -13.089 8.842 -2.099 1.00 0.58 O ATOM 785 CB TYR A 51 -11.798 6.832 -4.406 1.00 0.66 C ATOM 786 CG TYR A 51 -13.176 6.237 -4.228 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.666 5.947 -2.963 1.00 0.72 C ATOM 788 CD2 TYR A 51 -13.995 5.996 -5.324 1.00 1.08 C ATOM 789 CE1 TYR A 51 -14.937 5.428 -2.793 1.00 0.78 C ATOM 790 CE2 TYR A 51 -15.266 5.481 -5.162 1.00 1.16 C ATOM 791 CZ TYR A 51 -15.733 5.201 -3.895 1.00 0.86 C ATOM 792 OH TYR A 51 -17.001 4.688 -3.728 1.00 0.99 O ATOM 0 H TYR A 51 -9.733 8.131 -4.603 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.454 8.879 -4.555 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.499 6.738 -5.450 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -11.082 6.260 -3.816 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.046 6.129 -2.098 1.00 0.72 H new ATOM 0 HD2 TYR A 51 -13.632 6.215 -6.317 1.00 1.08 H new ATOM 0 HE1 TYR A 51 -15.303 5.202 -1.803 1.00 0.78 H new ATOM 0 HE2 TYR A 51 -15.891 5.298 -6.023 1.00 1.16 H new ATOM 0 HH TYR A 51 -17.431 4.588 -4.603 1.00 0.99 H new ATOM 802 N GLU A 52 -11.111 7.834 -1.719 1.00 0.49 N ATOM 803 CA GLU A 52 -11.264 7.794 -0.269 1.00 0.58 C ATOM 804 C GLU A 52 -10.862 9.121 0.335 1.00 0.57 C ATOM 805 O GLU A 52 -11.668 9.831 0.934 1.00 0.66 O ATOM 806 CB GLU A 52 -10.383 6.680 0.294 1.00 0.78 C ATOM 807 CG GLU A 52 -10.808 6.179 1.666 1.00 1.39 C ATOM 808 CD GLU A 52 -10.514 7.164 2.779 1.00 2.19 C ATOM 809 OE1 GLU A 52 -9.364 7.631 2.863 1.00 2.81 O ATOM 810 OE2 GLU A 52 -11.441 7.487 3.551 1.00 2.76 O ATOM 0 H GLU A 52 -10.238 7.429 -2.058 1.00 0.49 H new ATOM 0 HA GLU A 52 -12.307 7.601 -0.020 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -10.387 5.842 -0.403 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -9.356 7.040 0.354 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -11.877 5.965 1.652 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -10.297 5.239 1.877 1.00 1.39 H new ATOM 817 N ASP A 53 -9.592 9.434 0.158 1.00 0.57 N ATOM 818 CA ASP A 53 -9.006 10.669 0.660 1.00 0.66 C ATOM 819 C ASP A 53 -9.944 11.866 0.422 1.00 0.78 C ATOM 820 O ASP A 53 -10.111 12.719 1.293 1.00 0.99 O ATOM 821 CB ASP A 53 -7.621 10.879 0.000 1.00 0.69 C ATOM 822 CG ASP A 53 -7.591 11.851 -1.172 1.00 1.27 C ATOM 823 OD1 ASP A 53 -8.080 12.986 -1.003 1.00 1.61 O ATOM 824 OD2 ASP A 53 -7.114 11.467 -2.263 1.00 2.12 O ATOM 0 H ASP A 53 -8.932 8.837 -0.340 1.00 0.57 H new ATOM 0 HA ASP A 53 -8.869 10.593 1.739 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -6.926 11.234 0.761 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.252 9.913 -0.343 1.00 0.69 H new ATOM 829 N GLY A 54 -10.543 11.920 -0.768 1.00 0.76 N ATOM 830 CA GLY A 54 -11.442 13.013 -1.103 1.00 0.99 C ATOM 831 C GLY A 54 -12.814 12.883 -0.464 1.00 1.06 C ATOM 832 O GLY A 54 -13.251 13.776 0.262 1.00 1.27 O ATOM 0 H GLY A 54 -10.421 11.226 -1.505 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -10.991 13.954 -0.789 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.557 13.060 -2.186 1.00 0.99 H new ATOM 836 N LEU A 55 -13.501 11.775 -0.738 1.00 0.96 N ATOM 837 CA LEU A 55 -14.833 11.548 -0.185 1.00 1.08 C ATOM 838 C LEU A 55 -14.774 11.300 1.317 1.00 1.17 C ATOM 839 O LEU A 55 -15.057 12.192 2.116 1.00 1.46 O ATOM 840 CB LEU A 55 -15.513 10.371 -0.886 1.00 1.14 C ATOM 841 CG LEU A 55 -16.048 10.672 -2.287 1.00 1.50 C ATOM 842 CD1 LEU A 55 -14.932 11.150 -3.203 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.734 9.445 -2.873 1.00 2.04 C ATOM 0 H LEU A 55 -13.158 11.024 -1.337 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.421 12.450 -0.358 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.801 9.548 -0.955 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.339 10.026 -0.265 1.00 1.14 H new ATOM 0 HG LEU A 55 -16.784 11.472 -2.204 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -15.338 11.357 -4.193 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -14.490 12.059 -2.794 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -14.167 10.377 -3.279 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -17.108 9.679 -3.870 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -16.020 8.624 -2.937 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -17.566 9.153 -2.233 1.00 2.04 H new ATOM 855 N GLU A 56 -14.402 10.086 1.696 1.00 1.14 N ATOM 856 CA GLU A 56 -14.306 9.719 3.104 1.00 1.35 C ATOM 857 C GLU A 56 -13.050 10.316 3.747 1.00 1.40 C ATOM 858 O GLU A 56 -12.229 9.597 4.310 1.00 1.53 O ATOM 859 CB GLU A 56 -14.304 8.193 3.241 1.00 1.50 C ATOM 860 CG GLU A 56 -14.339 7.701 4.680 1.00 2.03 C ATOM 861 CD GLU A 56 -14.344 6.188 4.772 1.00 2.47 C ATOM 862 OE1 GLU A 56 -15.279 5.563 4.226 1.00 2.96 O ATOM 863 OE2 GLU A 56 -13.416 5.629 5.390 1.00 2.88 O ATOM 0 H GLU A 56 -14.161 9.336 1.048 1.00 1.14 H new ATOM 0 HA GLU A 56 -15.172 10.125 3.627 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -15.165 7.790 2.709 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -13.414 7.796 2.754 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -13.474 8.092 5.216 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -15.226 8.096 5.175 1.00 2.03 H new ATOM 870 N TYR A 57 -12.901 11.635 3.660 1.00 1.40 N ATOM 871 CA TYR A 57 -11.741 12.309 4.233 1.00 1.54 C ATOM 872 C TYR A 57 -11.703 12.144 5.749 1.00 1.86 C ATOM 873 O TYR A 57 -12.670 11.585 6.307 1.00 2.28 O ATOM 874 CB TYR A 57 -11.753 13.795 3.859 1.00 1.67 C ATOM 875 CG TYR A 57 -13.032 14.514 4.229 1.00 2.04 C ATOM 876 CD1 TYR A 57 -13.423 14.628 5.558 1.00 2.29 C ATOM 877 CD2 TYR A 57 -13.849 15.082 3.255 1.00 2.75 C ATOM 878 CE1 TYR A 57 -14.586 15.286 5.907 1.00 3.06 C ATOM 879 CE2 TYR A 57 -15.013 15.742 3.598 1.00 3.60 C ATOM 880 CZ TYR A 57 -15.392 15.831 4.895 1.00 3.70 C ATOM 881 OH TYR A 57 -16.538 16.496 5.269 1.00 4.67 O ATOM 882 OXT TYR A 57 -10.706 12.576 6.366 1.00 2.26 O ATOM 0 H TYR A 57 -13.567 12.256 3.200 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.843 11.848 3.821 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -10.915 14.289 4.351 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -11.593 13.890 2.785 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -12.806 14.194 6.331 1.00 2.29 H new ATOM 0 HD2 TYR A 57 -13.568 15.005 2.215 1.00 2.75 H new ATOM 0 HE1 TYR A 57 -14.872 15.380 6.944 1.00 3.06 H new ATOM 0 HE2 TYR A 57 -15.624 16.189 2.828 1.00 3.60 H new ATOM 0 HH TYR A 57 -17.001 16.824 4.470 1.00 4.67 H new