USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=10 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 13:sc= -0.222 USER MOD Single : A 16 LYS NZ :NH3+ -157:sc= -3.59 (180deg=-5.58!) USER MOD Single : A 19 LYS NZ :NH3+ 162:sc= -0.072 (180deg=-0.406) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 84:sc= -3.04! USER MOD Single : A 30 LYS NZ :NH3+ -172:sc= 0.384 (180deg=0.252) USER MOD Single : A 35 CYS SG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ -109:sc= -3.03! (180deg=-5.7!) USER MOD Single : A 42 HIS : no HD1:sc= -2.75! K(o=-2.8!,f=-1.1) USER MOD Single : A 49 LYS NZ :NH3+ -126:sc= 0.233 (180deg=-2.42!) 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 -19.521 8.077 3.051 1.00 1.80 N ATOM 39 CA VAL A 4 -19.965 8.945 1.973 1.00 1.52 C ATOM 40 C VAL A 4 -20.895 8.230 0.972 1.00 1.35 C ATOM 41 O VAL A 4 -22.107 8.155 1.178 1.00 1.75 O ATOM 42 CB VAL A 4 -18.753 9.599 1.249 1.00 1.48 C ATOM 43 CG1 VAL A 4 -19.169 10.269 -0.058 1.00 2.08 C ATOM 44 CG2 VAL A 4 -18.112 10.624 2.164 1.00 1.97 C ATOM 0 HA VAL A 4 -20.559 9.735 2.433 1.00 1.52 H new ATOM 0 HB VAL A 4 -18.040 8.811 1.008 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -18.295 10.714 -0.533 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -19.606 9.526 -0.725 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -19.904 11.047 0.150 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -17.263 11.083 1.658 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -18.842 11.393 2.417 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.770 10.134 3.076 1.00 1.97 H new ATOM 54 N PHE A 5 -20.316 7.756 -0.134 1.00 1.32 N ATOM 55 CA PHE A 5 -21.068 7.112 -1.180 1.00 1.88 C ATOM 56 C PHE A 5 -21.752 5.873 -0.630 1.00 1.68 C ATOM 57 O PHE A 5 -21.923 5.734 0.581 1.00 1.78 O ATOM 58 CB PHE A 5 -20.110 6.749 -2.316 1.00 2.50 C ATOM 59 CG PHE A 5 -20.730 6.794 -3.686 1.00 2.99 C ATOM 60 CD1 PHE A 5 -21.498 7.880 -4.074 1.00 3.34 C ATOM 61 CD2 PHE A 5 -20.546 5.753 -4.581 1.00 3.37 C ATOM 62 CE1 PHE A 5 -22.071 7.927 -5.330 1.00 4.01 C ATOM 63 CE2 PHE A 5 -21.116 5.794 -5.838 1.00 3.96 C ATOM 64 CZ PHE A 5 -21.869 6.871 -6.219 1.00 4.27 C ATOM 0 H PHE A 5 -19.314 7.814 -0.316 1.00 1.32 H new ATOM 0 HA PHE A 5 -21.839 7.781 -1.562 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -19.261 7.432 -2.292 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -19.719 5.747 -2.140 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -21.650 8.699 -3.387 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -19.950 4.900 -4.292 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -22.672 8.776 -5.622 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -20.967 4.973 -6.523 1.00 3.96 H new ATOM 0 HZ PHE A 5 -22.306 6.904 -7.206 1.00 4.27 H new ATOM 74 N GLU A 6 -22.077 4.946 -1.514 1.00 1.60 N ATOM 75 CA GLU A 6 -22.663 3.688 -1.107 1.00 1.52 C ATOM 76 C GLU A 6 -21.683 3.004 -0.172 1.00 1.24 C ATOM 77 O GLU A 6 -22.044 2.449 0.866 1.00 1.24 O ATOM 78 CB GLU A 6 -22.889 2.838 -2.341 1.00 1.66 C ATOM 79 CG GLU A 6 -24.068 3.285 -3.188 1.00 2.10 C ATOM 80 CD GLU A 6 -24.270 2.415 -4.412 1.00 2.44 C ATOM 81 OE1 GLU A 6 -23.342 2.337 -5.245 1.00 2.75 O ATOM 82 OE2 GLU A 6 -25.357 1.813 -4.541 1.00 2.84 O ATOM 0 H GLU A 6 -21.943 5.045 -2.520 1.00 1.60 H new ATOM 0 HA GLU A 6 -23.616 3.838 -0.600 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -21.987 2.856 -2.953 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -23.046 1.804 -2.034 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -24.973 3.268 -2.581 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -23.914 4.317 -3.502 1.00 2.10 H new ATOM 89 N TYR A 7 -20.421 3.111 -0.563 1.00 1.11 N ATOM 90 CA TYR A 7 -19.304 2.583 0.188 1.00 0.94 C ATOM 91 C TYR A 7 -19.364 1.059 0.348 1.00 0.89 C ATOM 92 O TYR A 7 -18.852 0.517 1.329 1.00 1.24 O ATOM 93 CB TYR A 7 -19.266 3.286 1.549 1.00 1.04 C ATOM 94 CG TYR A 7 -17.874 3.645 2.010 1.00 0.98 C ATOM 95 CD1 TYR A 7 -16.789 2.924 1.565 1.00 0.85 C ATOM 96 CD2 TYR A 7 -17.648 4.688 2.900 1.00 1.26 C ATOM 97 CE1 TYR A 7 -15.518 3.213 1.984 1.00 1.02 C ATOM 98 CE2 TYR A 7 -16.370 4.995 3.324 1.00 1.37 C ATOM 99 CZ TYR A 7 -15.307 4.250 2.864 1.00 1.27 C ATOM 100 OH TYR A 7 -14.031 4.543 3.290 1.00 1.49 O ATOM 0 H TYR A 7 -20.146 3.577 -1.428 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.385 2.781 -0.364 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -19.867 4.194 1.495 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -19.730 2.640 2.294 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.944 2.112 0.870 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -18.484 5.267 3.265 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -14.683 2.629 1.625 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -16.206 5.812 4.010 1.00 1.37 H new ATOM 0 HH TYR A 7 -13.382 4.069 2.730 1.00 1.49 H new ATOM 110 N ALA A 8 -19.972 0.367 -0.619 1.00 0.77 N ATOM 111 CA ALA A 8 -20.072 -1.086 -0.576 1.00 0.72 C ATOM 112 C ALA A 8 -19.360 -1.656 -1.791 1.00 0.62 C ATOM 113 O ALA A 8 -19.881 -2.530 -2.481 1.00 0.69 O ATOM 114 CB ALA A 8 -21.526 -1.531 -0.533 1.00 0.89 C ATOM 0 H ALA A 8 -20.401 0.794 -1.440 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.598 -1.459 0.332 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.573 -2.620 -0.501 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -22.006 -1.121 0.356 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.043 -1.171 -1.423 1.00 0.89 H new ATOM 120 N GLU A 9 -18.182 -1.113 -2.073 1.00 0.57 N ATOM 121 CA GLU A 9 -17.407 -1.509 -3.229 1.00 0.59 C ATOM 122 C GLU A 9 -17.372 -3.014 -3.383 1.00 0.51 C ATOM 123 O GLU A 9 -17.627 -3.544 -4.464 1.00 0.56 O ATOM 124 CB GLU A 9 -15.968 -0.999 -3.160 1.00 0.71 C ATOM 125 CG GLU A 9 -15.656 0.009 -2.089 1.00 0.64 C ATOM 126 CD GLU A 9 -16.393 1.331 -2.250 1.00 0.75 C ATOM 127 OE1 GLU A 9 -17.642 1.318 -2.230 1.00 1.28 O ATOM 128 OE2 GLU A 9 -15.725 2.375 -2.398 1.00 1.19 O ATOM 0 H GLU A 9 -17.743 -0.388 -1.505 1.00 0.57 H new ATOM 0 HA GLU A 9 -17.904 -1.060 -4.089 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -15.310 -1.857 -3.021 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -15.717 -0.558 -4.125 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -15.906 -0.419 -1.118 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -14.583 0.201 -2.086 1.00 0.64 H new ATOM 135 N VAL A 10 -17.056 -3.703 -2.291 1.00 0.43 N ATOM 136 CA VAL A 10 -16.990 -5.149 -2.306 1.00 0.42 C ATOM 137 C VAL A 10 -16.213 -5.612 -3.548 1.00 0.46 C ATOM 138 O VAL A 10 -16.563 -6.582 -4.213 1.00 0.53 O ATOM 139 CB VAL A 10 -18.434 -5.648 -2.277 1.00 0.52 C ATOM 140 CG1 VAL A 10 -18.578 -7.102 -2.709 1.00 0.94 C ATOM 141 CG2 VAL A 10 -19.023 -5.454 -0.888 1.00 1.06 C ATOM 0 H VAL A 10 -16.843 -3.278 -1.388 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.456 -5.558 -1.448 1.00 0.42 H new ATOM 0 HB VAL A 10 -18.986 -5.052 -3.004 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -19.628 -7.392 -2.665 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -18.212 -7.216 -3.729 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -17.997 -7.739 -2.042 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -20.052 -5.812 -0.876 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -18.435 -6.015 -0.162 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -19.004 -4.395 -0.629 1.00 1.06 H new ATOM 151 N ASP A 11 -15.157 -4.851 -3.851 1.00 0.45 N ATOM 152 CA ASP A 11 -14.291 -5.083 -5.017 1.00 0.53 C ATOM 153 C ASP A 11 -13.608 -3.783 -5.475 1.00 0.54 C ATOM 154 O ASP A 11 -12.635 -3.817 -6.226 1.00 0.68 O ATOM 155 CB ASP A 11 -15.069 -5.673 -6.200 1.00 0.64 C ATOM 156 CG ASP A 11 -14.997 -7.188 -6.255 1.00 1.20 C ATOM 157 OD1 ASP A 11 -13.873 -7.725 -6.330 1.00 1.94 O ATOM 158 OD2 ASP A 11 -16.066 -7.835 -6.225 1.00 1.69 O ATOM 0 H ASP A 11 -14.874 -4.048 -3.290 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.535 -5.800 -4.697 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -16.113 -5.366 -6.132 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -14.675 -5.261 -7.129 1.00 0.64 H new ATOM 163 N GLU A 12 -14.186 -2.638 -5.093 1.00 0.49 N ATOM 164 CA GLU A 12 -13.690 -1.327 -5.550 1.00 0.54 C ATOM 165 C GLU A 12 -13.265 -0.373 -4.422 1.00 0.50 C ATOM 166 O GLU A 12 -13.962 0.588 -4.124 1.00 0.60 O ATOM 167 CB GLU A 12 -14.787 -0.664 -6.368 1.00 0.64 C ATOM 168 CG GLU A 12 -14.325 -0.210 -7.735 1.00 1.27 C ATOM 169 CD GLU A 12 -13.199 0.802 -7.668 1.00 1.74 C ATOM 170 OE1 GLU A 12 -12.128 0.465 -7.123 1.00 2.26 O ATOM 171 OE2 GLU A 12 -13.389 1.935 -8.161 1.00 2.23 O ATOM 0 H GLU A 12 -14.994 -2.589 -4.472 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.789 -1.520 -6.133 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -15.615 -1.363 -6.486 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -15.171 0.195 -5.818 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -13.995 -1.076 -8.308 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -15.168 0.226 -8.272 1.00 1.27 H new ATOM 178 N ILE A 13 -12.102 -0.633 -3.846 1.00 0.42 N ATOM 179 CA ILE A 13 -11.506 0.177 -2.763 1.00 0.38 C ATOM 180 C ILE A 13 -12.487 0.957 -1.896 1.00 0.39 C ATOM 181 O ILE A 13 -13.235 1.821 -2.350 1.00 0.52 O ATOM 182 CB ILE A 13 -10.528 1.189 -3.340 1.00 0.48 C ATOM 183 CG1 ILE A 13 -11.233 2.006 -4.428 1.00 1.00 C ATOM 184 CG2 ILE A 13 -9.293 0.494 -3.891 1.00 0.95 C ATOM 185 CD1 ILE A 13 -10.351 3.020 -5.104 1.00 1.56 C ATOM 0 H ILE A 13 -11.523 -1.428 -4.115 1.00 0.42 H new ATOM 0 HA ILE A 13 -11.029 -0.565 -2.122 1.00 0.38 H new ATOM 0 HB ILE A 13 -10.196 1.862 -2.549 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -11.627 1.324 -5.181 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -12.086 2.520 -3.986 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -8.608 1.238 -4.298 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -8.798 -0.056 -3.091 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.587 -0.199 -4.679 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -10.925 3.555 -5.860 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -9.977 3.728 -4.364 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -9.511 2.513 -5.578 1.00 1.56 H new ATOM 197 N VAL A 14 -12.413 0.685 -0.614 1.00 0.33 N ATOM 198 CA VAL A 14 -13.227 1.353 0.371 1.00 0.37 C ATOM 199 C VAL A 14 -12.359 2.276 1.201 1.00 0.37 C ATOM 200 O VAL A 14 -12.777 3.358 1.603 1.00 0.48 O ATOM 201 CB VAL A 14 -13.968 0.324 1.294 1.00 0.38 C ATOM 202 CG1 VAL A 14 -13.750 0.566 2.800 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.452 0.319 1.015 1.00 0.51 C ATOM 0 H VAL A 14 -11.780 -0.013 -0.223 1.00 0.33 H new ATOM 0 HA VAL A 14 -13.988 1.936 -0.148 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.528 -0.643 1.050 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.294 -0.186 3.372 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -12.687 0.497 3.029 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.115 1.558 3.066 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -15.943 -0.403 1.668 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -15.860 1.312 1.201 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.626 0.044 -0.025 1.00 0.51 H new ATOM 213 N GLU A 15 -11.156 1.834 1.500 1.00 0.28 N ATOM 214 CA GLU A 15 -10.305 2.659 2.337 1.00 0.30 C ATOM 215 C GLU A 15 -8.886 2.761 1.784 1.00 0.31 C ATOM 216 O GLU A 15 -8.513 2.014 0.880 1.00 0.56 O ATOM 217 CB GLU A 15 -10.294 2.115 3.765 1.00 0.33 C ATOM 218 CG GLU A 15 -9.418 2.915 4.712 1.00 0.77 C ATOM 219 CD GLU A 15 -9.508 2.428 6.146 1.00 1.01 C ATOM 220 OE1 GLU A 15 -10.259 1.462 6.398 1.00 1.34 O ATOM 221 OE2 GLU A 15 -8.829 3.013 7.015 1.00 1.44 O ATOM 0 H GLU A 15 -10.756 0.948 1.193 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.717 3.668 2.343 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -11.314 2.104 4.149 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.948 1.081 3.749 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -8.382 2.858 4.378 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -9.709 3.965 4.670 1.00 0.77 H new ATOM 228 N LYS A 16 -8.105 3.713 2.302 1.00 0.26 N ATOM 229 CA LYS A 16 -6.752 3.913 1.805 1.00 0.29 C ATOM 230 C LYS A 16 -5.915 4.862 2.659 1.00 0.47 C ATOM 231 O LYS A 16 -6.374 5.351 3.692 1.00 0.82 O ATOM 232 CB LYS A 16 -6.867 4.498 0.430 1.00 0.45 C ATOM 233 CG LYS A 16 -7.755 5.733 0.369 1.00 0.89 C ATOM 234 CD LYS A 16 -8.766 5.649 -0.769 1.00 1.44 C ATOM 235 CE LYS A 16 -9.721 4.479 -0.585 1.00 2.23 C ATOM 236 NZ LYS A 16 -10.658 4.333 -1.731 1.00 3.04 N ATOM 0 H LYS A 16 -8.385 4.345 3.052 1.00 0.26 H new ATOM 0 HA LYS A 16 -6.246 2.948 1.823 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.872 4.758 0.070 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -7.264 3.741 -0.247 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -8.283 5.848 1.316 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -7.135 6.620 0.239 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -9.334 6.578 -0.821 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -8.239 5.544 -1.717 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -9.148 3.559 -0.467 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -10.292 4.619 0.333 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -11.507 3.817 -1.422 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -10.932 5.275 -2.077 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -10.191 3.805 -2.496 1.00 3.04 H new ATOM 250 N ARG A 17 -4.679 5.144 2.201 1.00 0.44 N ATOM 251 CA ARG A 17 -3.799 6.058 2.913 1.00 0.63 C ATOM 252 C ARG A 17 -2.807 6.674 1.934 1.00 1.08 C ATOM 253 O ARG A 17 -3.169 6.953 0.792 1.00 1.89 O ATOM 254 CB ARG A 17 -3.107 5.324 4.067 1.00 1.24 C ATOM 255 CG ARG A 17 -2.281 4.126 3.624 1.00 2.28 C ATOM 256 CD ARG A 17 -1.720 3.372 4.818 1.00 3.13 C ATOM 257 NE ARG A 17 -1.093 2.111 4.430 1.00 3.73 N ATOM 258 CZ ARG A 17 -0.566 1.253 5.297 1.00 4.40 C ATOM 259 NH1 ARG A 17 -0.573 1.531 6.594 1.00 4.67 N ATOM 260 NH2 ARG A 17 -0.033 0.117 4.870 1.00 5.19 N ATOM 0 H ARG A 17 -4.281 4.750 1.348 1.00 0.44 H new ATOM 0 HA ARG A 17 -4.376 6.872 3.352 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -2.460 6.025 4.595 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -3.863 4.990 4.778 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -2.899 3.456 3.026 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -1.463 4.461 2.986 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -0.988 3.997 5.329 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -2.522 3.173 5.529 1.00 3.13 H new ATOM 0 HE ARG A 17 -1.058 1.876 3.438 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -0.983 2.404 6.926 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -0.168 0.872 7.259 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -0.027 -0.100 3.873 1.00 5.19 H new ATOM 0 HH22 ARG A 17 0.371 -0.540 5.538 1.00 5.19 H new ATOM 274 N GLY A 18 -1.563 6.884 2.347 1.00 1.31 N ATOM 275 CA GLY A 18 -0.609 7.461 1.431 1.00 2.00 C ATOM 276 C GLY A 18 0.700 7.873 2.068 1.00 2.22 C ATOM 277 O GLY A 18 1.200 8.968 1.812 1.00 2.45 O ATOM 0 H GLY A 18 -1.207 6.670 3.279 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -0.403 6.741 0.639 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -1.060 8.334 0.959 1.00 2.00 H new ATOM 281 N LYS A 19 1.270 6.997 2.876 1.00 2.48 N ATOM 282 CA LYS A 19 2.546 7.290 3.519 1.00 2.97 C ATOM 283 C LYS A 19 3.617 7.517 2.460 1.00 2.66 C ATOM 284 O LYS A 19 3.476 7.072 1.321 1.00 2.54 O ATOM 285 CB LYS A 19 2.970 6.154 4.453 1.00 3.46 C ATOM 286 CG LYS A 19 1.975 5.873 5.565 1.00 4.17 C ATOM 287 CD LYS A 19 1.769 7.091 6.448 1.00 4.98 C ATOM 288 CE LYS A 19 0.862 6.777 7.626 1.00 5.96 C ATOM 289 NZ LYS A 19 1.434 5.711 8.495 1.00 6.54 N ATOM 0 H LYS A 19 0.877 6.084 3.104 1.00 2.48 H new ATOM 0 HA LYS A 19 2.426 8.193 4.117 1.00 2.97 H new ATOM 0 HB2 LYS A 19 3.111 5.246 3.866 1.00 3.46 H new ATOM 0 HB3 LYS A 19 3.935 6.401 4.895 1.00 3.46 H new ATOM 0 HG2 LYS A 19 1.021 5.570 5.133 1.00 4.17 H new ATOM 0 HG3 LYS A 19 2.330 5.039 6.170 1.00 4.17 H new ATOM 0 HD2 LYS A 19 2.733 7.444 6.814 1.00 4.98 H new ATOM 0 HD3 LYS A 19 1.336 7.900 5.859 1.00 4.98 H new ATOM 0 HE2 LYS A 19 0.705 7.681 8.215 1.00 5.96 H new ATOM 0 HE3 LYS A 19 -0.115 6.462 7.259 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 0.967 5.732 9.424 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 1.281 4.783 8.052 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 2.454 5.873 8.617 1.00 6.54 H new ATOM 303 N GLY A 20 4.680 8.220 2.829 1.00 2.95 N ATOM 304 CA GLY A 20 5.744 8.495 1.882 1.00 3.08 C ATOM 305 C GLY A 20 6.179 7.265 1.104 1.00 2.93 C ATOM 306 O GLY A 20 6.401 7.335 -0.105 1.00 3.38 O ATOM 0 H GLY A 20 4.825 8.603 3.763 1.00 2.95 H new ATOM 0 HA2 GLY A 20 5.411 9.262 1.182 1.00 3.08 H new ATOM 0 HA3 GLY A 20 6.602 8.902 2.416 1.00 3.08 H new ATOM 310 N LYS A 21 6.322 6.140 1.799 1.00 2.71 N ATOM 311 CA LYS A 21 6.756 4.902 1.161 1.00 2.99 C ATOM 312 C LYS A 21 5.894 3.713 1.581 1.00 2.67 C ATOM 313 O LYS A 21 6.425 2.666 1.948 1.00 3.19 O ATOM 314 CB LYS A 21 8.221 4.619 1.499 1.00 3.64 C ATOM 315 CG LYS A 21 9.175 5.711 1.044 1.00 4.42 C ATOM 316 CD LYS A 21 10.613 5.381 1.414 1.00 5.23 C ATOM 317 CE LYS A 21 11.570 6.474 0.968 1.00 5.87 C ATOM 318 NZ LYS A 21 12.979 6.164 1.337 1.00 6.40 N ATOM 0 H LYS A 21 6.144 6.060 2.800 1.00 2.71 H new ATOM 0 HA LYS A 21 6.646 5.034 0.085 1.00 2.99 H new ATOM 0 HB2 LYS A 21 8.318 4.490 2.577 1.00 3.64 H new ATOM 0 HB3 LYS A 21 8.515 3.676 1.038 1.00 3.64 H new ATOM 0 HG2 LYS A 21 9.096 5.839 -0.036 1.00 4.42 H new ATOM 0 HG3 LYS A 21 8.889 6.659 1.499 1.00 4.42 H new ATOM 0 HD2 LYS A 21 10.690 5.247 2.493 1.00 5.23 H new ATOM 0 HD3 LYS A 21 10.900 4.435 0.954 1.00 5.23 H new ATOM 0 HE2 LYS A 21 11.497 6.601 -0.112 1.00 5.87 H new ATOM 0 HE3 LYS A 21 11.276 7.421 1.421 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 13.600 6.934 1.015 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 13.054 6.068 2.370 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 13.269 5.274 0.884 1.00 6.40 H new ATOM 332 N ASP A 22 4.570 3.866 1.518 1.00 2.05 N ATOM 333 CA ASP A 22 3.662 2.793 1.889 1.00 1.82 C ATOM 334 C ASP A 22 2.217 3.257 1.835 1.00 1.49 C ATOM 335 O ASP A 22 1.787 4.135 2.579 1.00 1.91 O ATOM 336 CB ASP A 22 3.985 2.259 3.289 1.00 2.35 C ATOM 337 CG ASP A 22 3.008 1.194 3.741 1.00 2.77 C ATOM 338 OD1 ASP A 22 1.797 1.493 3.821 1.00 3.28 O ATOM 339 OD2 ASP A 22 3.453 0.061 4.018 1.00 3.13 O ATOM 0 H ASP A 22 4.109 4.723 1.213 1.00 2.05 H new ATOM 0 HA ASP A 22 3.797 1.987 1.167 1.00 1.82 H new ATOM 0 HB2 ASP A 22 4.994 1.848 3.294 1.00 2.35 H new ATOM 0 HB3 ASP A 22 3.974 3.084 4.001 1.00 2.35 H new ATOM 344 N VAL A 23 1.486 2.641 0.936 1.00 0.98 N ATOM 345 CA VAL A 23 0.076 2.938 0.729 1.00 0.77 C ATOM 346 C VAL A 23 -0.625 1.715 0.190 1.00 0.57 C ATOM 347 O VAL A 23 0.012 0.754 -0.241 1.00 0.70 O ATOM 348 CB VAL A 23 -0.133 4.053 -0.294 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.467 4.731 -0.064 1.00 1.50 C ATOM 350 CG2 VAL A 23 1.017 5.053 -0.285 1.00 1.54 C ATOM 0 H VAL A 23 1.849 1.914 0.320 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.325 3.248 1.694 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.145 3.604 -1.287 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -1.604 5.524 -0.800 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.269 4.000 -0.165 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -1.490 5.158 0.938 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.830 5.830 -1.027 1.00 1.54 H new ATOM 0 HG22 VAL A 23 1.097 5.506 0.703 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.948 4.539 -0.525 1.00 1.54 H new ATOM 360 N GLU A 24 -1.936 1.764 0.195 1.00 0.53 N ATOM 361 CA GLU A 24 -2.728 0.667 -0.314 1.00 0.45 C ATOM 362 C GLU A 24 -4.215 0.995 -0.304 1.00 0.44 C ATOM 363 O GLU A 24 -4.703 1.801 0.488 1.00 0.47 O ATOM 364 CB GLU A 24 -2.430 -0.643 0.444 1.00 0.66 C ATOM 365 CG GLU A 24 -1.822 -0.446 1.828 1.00 1.82 C ATOM 366 CD GLU A 24 -1.791 -1.716 2.654 1.00 2.49 C ATOM 367 OE1 GLU A 24 -1.024 -2.637 2.301 1.00 2.95 O ATOM 368 OE2 GLU A 24 -2.537 -1.792 3.652 1.00 3.03 O ATOM 0 H GLU A 24 -2.479 2.553 0.546 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.440 0.514 -1.354 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -3.356 -1.209 0.545 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.750 -1.249 -0.155 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -0.806 -0.066 1.720 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -2.392 0.314 2.363 1.00 1.82 H new ATOM 375 N TYR A 25 -4.904 0.375 -1.260 1.00 0.44 N ATOM 376 CA TYR A 25 -6.323 0.594 -1.466 1.00 0.46 C ATOM 377 C TYR A 25 -7.038 -0.718 -1.667 1.00 0.50 C ATOM 378 O TYR A 25 -6.803 -1.425 -2.648 1.00 0.76 O ATOM 379 CB TYR A 25 -6.501 1.519 -2.677 1.00 0.46 C ATOM 380 CG TYR A 25 -5.575 2.689 -2.572 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.214 2.530 -2.722 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.051 3.923 -2.247 1.00 0.48 C ATOM 383 CE1 TYR A 25 -3.356 3.578 -2.544 1.00 0.46 C ATOM 384 CE2 TYR A 25 -5.202 4.984 -2.078 1.00 0.56 C ATOM 385 CZ TYR A 25 -3.851 4.812 -2.219 1.00 0.49 C ATOM 386 OH TYR A 25 -2.998 5.876 -2.040 1.00 0.67 O ATOM 0 H TYR A 25 -4.489 -0.292 -1.910 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.760 1.066 -0.586 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.301 0.969 -3.597 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.533 1.866 -2.731 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.819 1.560 -2.985 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.114 4.067 -2.121 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -2.292 3.433 -2.659 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -5.599 5.958 -1.833 1.00 0.56 H new ATOM 0 HH TYR A 25 -2.789 6.277 -2.909 1.00 0.67 H new ATOM 396 N LEU A 26 -7.896 -1.064 -0.704 1.00 0.29 N ATOM 397 CA LEU A 26 -8.621 -2.327 -0.752 1.00 0.30 C ATOM 398 C LEU A 26 -9.296 -2.661 0.574 1.00 0.25 C ATOM 399 O LEU A 26 -8.865 -3.566 1.244 1.00 0.35 O ATOM 400 CB LEU A 26 -7.646 -3.446 -1.127 1.00 0.43 C ATOM 401 CG LEU A 26 -7.707 -3.944 -2.569 1.00 0.86 C ATOM 402 CD1 LEU A 26 -6.321 -4.357 -3.041 1.00 1.45 C ATOM 403 CD2 LEU A 26 -8.663 -5.120 -2.678 1.00 1.65 C ATOM 0 H LEU A 26 -8.102 -0.488 0.112 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.408 -2.232 -1.500 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.633 -3.097 -0.929 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.827 -4.293 -0.465 1.00 0.43 H new ATOM 0 HG LEU A 26 -8.069 -3.134 -3.202 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -6.378 -4.710 -4.071 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -5.648 -3.501 -2.988 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -5.943 -5.156 -2.404 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -8.698 -5.466 -3.711 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -8.318 -5.930 -2.035 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -9.660 -4.809 -2.366 1.00 1.65 H new ATOM 415 N VAL A 27 -10.362 -1.963 0.961 1.00 0.22 N ATOM 416 CA VAL A 27 -11.034 -2.301 2.212 1.00 0.23 C ATOM 417 C VAL A 27 -12.526 -2.522 1.958 1.00 0.22 C ATOM 418 O VAL A 27 -13.391 -2.026 2.669 1.00 0.33 O ATOM 419 CB VAL A 27 -10.795 -1.223 3.310 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.690 -1.422 4.527 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.351 -1.224 3.764 1.00 0.41 C ATOM 0 H VAL A 27 -10.769 -1.183 0.444 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.604 -3.228 2.590 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.043 -0.265 2.852 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.483 -0.644 5.262 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.735 -1.365 4.223 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -11.493 -2.399 4.968 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.210 -0.462 4.531 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -9.099 -2.202 4.173 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.702 -1.008 2.915 1.00 0.41 H new ATOM 431 N ARG A 28 -12.819 -3.207 0.867 1.00 0.17 N ATOM 432 CA ARG A 28 -14.204 -3.400 0.433 1.00 0.23 C ATOM 433 C ARG A 28 -14.653 -4.828 0.111 1.00 0.29 C ATOM 434 O ARG A 28 -15.691 -5.298 0.571 1.00 0.51 O ATOM 435 CB ARG A 28 -14.399 -2.560 -0.827 1.00 0.30 C ATOM 436 CG ARG A 28 -13.119 -2.122 -1.571 1.00 0.32 C ATOM 437 CD ARG A 28 -12.295 -3.296 -2.129 1.00 0.44 C ATOM 438 NE ARG A 28 -11.165 -2.920 -2.970 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.731 -3.621 -4.020 1.00 0.88 C ATOM 440 NH1 ARG A 28 -11.278 -4.780 -4.330 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.722 -3.163 -4.749 1.00 1.56 N ATOM 0 H ARG A 28 -12.122 -3.641 0.262 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.812 -3.110 1.290 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -15.020 -3.126 -1.521 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -14.959 -1.665 -0.556 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.395 -1.461 -2.392 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.495 -1.542 -0.891 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -11.923 -3.887 -1.292 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -12.957 -3.941 -2.706 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.670 -2.059 -2.739 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -12.042 -5.151 -3.765 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.937 -5.306 -5.135 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -9.279 -2.277 -4.507 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -9.389 -3.697 -5.552 1.00 1.56 H new ATOM 455 N TRP A 29 -13.872 -5.457 -0.728 1.00 0.30 N ATOM 456 CA TRP A 29 -14.109 -6.768 -1.237 1.00 0.36 C ATOM 457 C TRP A 29 -14.527 -7.832 -0.210 1.00 0.37 C ATOM 458 O TRP A 29 -15.712 -8.127 -0.057 1.00 0.52 O ATOM 459 CB TRP A 29 -12.894 -7.198 -2.101 1.00 0.44 C ATOM 460 CG TRP A 29 -11.501 -7.196 -1.462 1.00 0.43 C ATOM 461 CD1 TRP A 29 -10.395 -7.793 -2.003 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.043 -6.601 -0.214 1.00 0.37 C ATOM 463 NE1 TRP A 29 -9.307 -7.643 -1.175 1.00 0.60 N ATOM 464 CE2 TRP A 29 -9.671 -6.920 -0.080 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.641 -5.850 0.809 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -8.907 -6.518 1.020 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -10.886 -5.462 1.885 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.540 -5.796 1.988 1.00 0.44 C ATOM 0 H TRP A 29 -13.013 -5.042 -1.088 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.004 -6.702 -1.856 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.089 -8.206 -2.467 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -12.859 -6.544 -2.972 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -10.379 -8.311 -2.950 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -8.374 -8.015 -1.353 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.685 -5.580 0.749 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -7.860 -6.769 1.099 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -11.347 -4.883 2.672 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -8.983 -5.476 2.856 1.00 0.44 H new ATOM 479 N LYS A 30 -13.557 -8.441 0.425 1.00 0.35 N ATOM 480 CA LYS A 30 -13.797 -9.527 1.369 1.00 0.43 C ATOM 481 C LYS A 30 -14.023 -9.032 2.787 1.00 0.45 C ATOM 482 O LYS A 30 -14.961 -9.461 3.458 1.00 0.84 O ATOM 483 CB LYS A 30 -12.620 -10.508 1.347 1.00 0.52 C ATOM 484 CG LYS A 30 -12.756 -11.664 2.329 1.00 1.24 C ATOM 485 CD LYS A 30 -13.467 -12.866 1.716 1.00 1.88 C ATOM 486 CE LYS A 30 -14.899 -12.551 1.318 1.00 2.53 C ATOM 487 NZ LYS A 30 -15.682 -11.988 2.455 1.00 3.39 N ATOM 0 H LYS A 30 -12.572 -8.204 0.308 1.00 0.35 H new ATOM 0 HA LYS A 30 -14.711 -10.029 1.052 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -12.516 -10.911 0.340 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -11.702 -9.963 1.569 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -11.766 -11.966 2.670 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -13.307 -11.328 3.207 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -12.915 -13.203 0.839 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -13.464 -13.689 2.430 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -14.898 -11.841 0.491 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -15.384 -13.459 0.958 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -16.683 -11.914 2.184 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -15.593 -12.613 3.281 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -15.317 -11.044 2.694 1.00 3.39 H new ATOM 501 N ASP A 31 -13.125 -8.158 3.238 1.00 0.56 N ATOM 502 CA ASP A 31 -13.155 -7.599 4.594 1.00 0.58 C ATOM 503 C ASP A 31 -14.555 -7.557 5.212 1.00 0.89 C ATOM 504 O ASP A 31 -15.549 -7.298 4.536 1.00 1.45 O ATOM 505 CB ASP A 31 -12.576 -6.190 4.590 1.00 0.73 C ATOM 506 CG ASP A 31 -13.480 -5.202 3.886 1.00 1.49 C ATOM 507 OD1 ASP A 31 -14.403 -5.647 3.183 1.00 2.01 O ATOM 508 OD2 ASP A 31 -13.266 -3.983 4.044 1.00 2.14 O ATOM 0 H ASP A 31 -12.350 -7.814 2.671 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.552 -8.269 5.207 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -12.413 -5.863 5.617 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.602 -6.201 4.101 1.00 0.73 H new ATOM 513 N GLY A 32 -14.594 -7.796 6.513 1.00 1.01 N ATOM 514 CA GLY A 32 -15.832 -7.770 7.264 1.00 1.34 C ATOM 515 C GLY A 32 -15.541 -7.679 8.743 1.00 1.55 C ATOM 516 O GLY A 32 -15.979 -6.750 9.423 1.00 1.78 O ATOM 0 H GLY A 32 -13.770 -8.012 7.074 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.438 -6.919 6.952 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -16.412 -8.669 7.054 1.00 1.34 H new ATOM 520 N GLY A 33 -14.759 -8.636 9.230 1.00 1.72 N ATOM 521 CA GLY A 33 -14.365 -8.645 10.618 1.00 2.06 C ATOM 522 C GLY A 33 -13.047 -7.918 10.801 1.00 1.90 C ATOM 523 O GLY A 33 -12.815 -7.262 11.817 1.00 2.08 O ATOM 0 H GLY A 33 -14.390 -9.411 8.678 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -15.136 -8.170 11.224 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -14.272 -9.673 10.969 1.00 2.06 H new ATOM 527 N ASP A 34 -12.176 -8.060 9.799 1.00 1.71 N ATOM 528 CA ASP A 34 -10.855 -7.444 9.818 1.00 1.59 C ATOM 529 C ASP A 34 -10.512 -6.840 8.459 1.00 1.24 C ATOM 530 O ASP A 34 -10.989 -7.307 7.424 1.00 1.42 O ATOM 531 CB ASP A 34 -9.793 -8.475 10.190 1.00 1.74 C ATOM 532 CG ASP A 34 -8.439 -7.849 10.460 1.00 2.18 C ATOM 533 OD1 ASP A 34 -7.874 -7.234 9.531 1.00 2.53 O ATOM 534 OD2 ASP A 34 -7.944 -7.974 11.600 1.00 2.74 O ATOM 0 H ASP A 34 -12.369 -8.603 8.957 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.871 -6.650 10.564 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -10.118 -9.023 11.074 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -9.699 -9.201 9.382 1.00 1.74 H new ATOM 539 N CYS A 35 -9.672 -5.812 8.469 1.00 1.02 N ATOM 540 CA CYS A 35 -9.246 -5.151 7.237 1.00 0.90 C ATOM 541 C CYS A 35 -8.189 -5.989 6.507 1.00 0.76 C ATOM 542 O CYS A 35 -7.393 -6.683 7.141 1.00 0.96 O ATOM 543 CB CYS A 35 -8.689 -3.765 7.560 1.00 1.24 C ATOM 544 SG CYS A 35 -9.857 -2.681 8.416 1.00 1.85 S ATOM 0 H CYS A 35 -9.270 -5.416 9.319 1.00 1.02 H new ATOM 0 HA CYS A 35 -10.110 -5.047 6.581 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -7.797 -3.878 8.176 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -8.377 -3.285 6.632 1.00 1.24 H new ATOM 0 HG CYS A 35 -9.293 -1.533 8.648 1.00 1.85 H new ATOM 550 N GLU A 36 -8.200 -5.941 5.172 1.00 0.54 N ATOM 551 CA GLU A 36 -7.248 -6.724 4.368 1.00 0.50 C ATOM 552 C GLU A 36 -6.658 -5.947 3.191 1.00 0.41 C ATOM 553 O GLU A 36 -6.021 -6.538 2.320 1.00 0.54 O ATOM 554 CB GLU A 36 -7.911 -7.987 3.800 1.00 0.53 C ATOM 555 CG GLU A 36 -9.348 -8.219 4.238 1.00 0.65 C ATOM 556 CD GLU A 36 -9.831 -9.614 3.903 1.00 1.34 C ATOM 557 OE1 GLU A 36 -9.836 -9.969 2.706 1.00 2.09 O ATOM 558 OE2 GLU A 36 -10.200 -10.354 4.839 1.00 1.76 O ATOM 0 H GLU A 36 -8.850 -5.375 4.626 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.443 -6.977 5.058 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -7.884 -7.933 2.712 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.316 -8.852 4.091 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.429 -8.057 5.313 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -9.996 -7.487 3.756 1.00 0.65 H new ATOM 565 N TRP A 37 -6.867 -4.650 3.142 1.00 0.43 N ATOM 566 CA TRP A 37 -6.342 -3.860 2.032 1.00 0.45 C ATOM 567 C TRP A 37 -4.840 -4.022 1.931 1.00 0.52 C ATOM 568 O TRP A 37 -4.129 -3.918 2.932 1.00 0.93 O ATOM 569 CB TRP A 37 -6.722 -2.394 2.171 1.00 0.82 C ATOM 570 CG TRP A 37 -5.836 -1.551 3.034 1.00 0.51 C ATOM 571 CD1 TRP A 37 -4.938 -0.628 2.598 1.00 0.78 C ATOM 572 CD2 TRP A 37 -5.764 -1.539 4.464 1.00 0.85 C ATOM 573 NE1 TRP A 37 -4.329 -0.022 3.672 1.00 1.38 N ATOM 574 CE2 TRP A 37 -4.814 -0.576 4.825 1.00 1.36 C ATOM 575 CE3 TRP A 37 -6.412 -2.244 5.476 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -4.499 -0.305 6.150 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -6.099 -1.976 6.791 1.00 1.44 C ATOM 578 CH2 TRP A 37 -5.148 -1.013 7.119 1.00 1.83 C ATOM 0 H TRP A 37 -7.387 -4.120 3.841 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.791 -4.231 1.111 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -6.747 -1.953 1.175 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -7.735 -2.341 2.569 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -4.733 -0.404 1.562 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -3.630 0.719 3.618 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -7.152 -2.992 5.233 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -3.763 0.443 6.406 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -6.598 -2.521 7.579 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -4.920 -0.823 8.158 1.00 1.83 H new ATOM 589 N VAL A 38 -4.350 -4.279 0.730 1.00 0.44 N ATOM 590 CA VAL A 38 -2.927 -4.452 0.546 1.00 0.55 C ATOM 591 C VAL A 38 -2.457 -3.852 -0.770 1.00 0.56 C ATOM 592 O VAL A 38 -3.193 -3.830 -1.749 1.00 1.64 O ATOM 593 CB VAL A 38 -2.505 -5.928 0.593 1.00 0.99 C ATOM 594 CG1 VAL A 38 -1.011 -6.050 0.860 1.00 1.83 C ATOM 595 CG2 VAL A 38 -3.306 -6.686 1.641 1.00 1.37 C ATOM 0 H VAL A 38 -4.910 -4.371 -0.118 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.456 -3.927 1.377 1.00 0.55 H new ATOM 0 HB VAL A 38 -2.715 -6.374 -0.379 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -0.732 -7.103 0.890 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -0.457 -5.550 0.065 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -0.773 -5.584 1.816 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -2.990 -7.729 1.656 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.136 -6.241 2.621 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -4.367 -6.632 1.397 1.00 1.37 H new ATOM 605 N LYS A 39 -1.216 -3.389 -0.781 1.00 0.48 N ATOM 606 CA LYS A 39 -0.617 -2.802 -1.976 1.00 0.37 C ATOM 607 C LYS A 39 -1.403 -1.610 -2.494 1.00 0.42 C ATOM 608 O LYS A 39 -2.633 -1.632 -2.566 1.00 1.01 O ATOM 609 CB LYS A 39 -0.521 -3.851 -3.085 1.00 0.93 C ATOM 610 CG LYS A 39 0.322 -5.064 -2.727 1.00 1.70 C ATOM 611 CD LYS A 39 0.396 -6.067 -3.875 1.00 2.26 C ATOM 612 CE LYS A 39 -0.952 -6.716 -4.168 1.00 2.93 C ATOM 613 NZ LYS A 39 -1.901 -5.784 -4.838 1.00 3.46 N ATOM 0 H LYS A 39 -0.598 -3.408 0.030 1.00 0.48 H new ATOM 0 HA LYS A 39 0.376 -2.454 -1.692 1.00 0.37 H new ATOM 0 HB2 LYS A 39 -1.526 -4.185 -3.341 1.00 0.93 H new ATOM 0 HB3 LYS A 39 -0.103 -3.383 -3.977 1.00 0.93 H new ATOM 0 HG2 LYS A 39 1.329 -4.741 -2.462 1.00 1.70 H new ATOM 0 HG3 LYS A 39 -0.098 -5.551 -1.847 1.00 1.70 H new ATOM 0 HD2 LYS A 39 0.756 -5.563 -4.772 1.00 2.26 H new ATOM 0 HD3 LYS A 39 1.123 -6.841 -3.631 1.00 2.26 H new ATOM 0 HE2 LYS A 39 -0.800 -7.591 -4.800 1.00 2.93 H new ATOM 0 HE3 LYS A 39 -1.392 -7.069 -3.235 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 -2.656 -5.520 -4.173 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 -1.392 -4.929 -5.141 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 -2.318 -6.251 -5.668 1.00 3.46 H new ATOM 627 N GLY A 40 -0.672 -0.579 -2.887 1.00 0.34 N ATOM 628 CA GLY A 40 -1.291 0.603 -3.435 1.00 0.25 C ATOM 629 C GLY A 40 -0.790 0.877 -4.828 1.00 0.40 C ATOM 630 O GLY A 40 -1.574 0.951 -5.774 1.00 0.49 O ATOM 0 H GLY A 40 0.346 -0.543 -2.835 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.373 0.476 -3.452 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.080 1.459 -2.794 1.00 0.25 H new ATOM 634 N VAL A 41 0.531 0.996 -4.967 1.00 0.54 N ATOM 635 CA VAL A 41 1.139 1.233 -6.273 1.00 0.73 C ATOM 636 C VAL A 41 0.597 0.223 -7.271 1.00 0.78 C ATOM 637 O VAL A 41 0.340 0.543 -8.433 1.00 0.95 O ATOM 638 CB VAL A 41 2.673 1.122 -6.218 1.00 0.90 C ATOM 639 CG1 VAL A 41 3.092 -0.266 -5.761 1.00 1.46 C ATOM 640 CG2 VAL A 41 3.280 1.453 -7.572 1.00 1.53 C ATOM 0 H VAL A 41 1.195 0.932 -4.196 1.00 0.54 H new ATOM 0 HA VAL A 41 0.887 2.247 -6.582 1.00 0.73 H new ATOM 0 HB VAL A 41 3.046 1.845 -5.492 1.00 0.90 H new ATOM 0 HG11 VAL A 41 4.180 -0.325 -5.728 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.688 -0.459 -4.767 1.00 1.46 H new ATOM 0 HG13 VAL A 41 2.709 -1.010 -6.459 1.00 1.46 H new ATOM 0 HG21 VAL A 41 4.365 1.369 -7.514 1.00 1.53 H new ATOM 0 HG22 VAL A 41 2.902 0.757 -8.320 1.00 1.53 H new ATOM 0 HG23 VAL A 41 3.009 2.471 -7.853 1.00 1.53 H new ATOM 650 N HIS A 42 0.399 -0.992 -6.783 1.00 0.68 N ATOM 651 CA HIS A 42 -0.147 -2.068 -7.589 1.00 0.76 C ATOM 652 C HIS A 42 -1.657 -1.902 -7.704 1.00 0.71 C ATOM 653 O HIS A 42 -2.239 -2.078 -8.773 1.00 0.84 O ATOM 654 CB HIS A 42 0.182 -3.419 -6.953 1.00 0.78 C ATOM 655 CG HIS A 42 1.625 -3.570 -6.583 1.00 1.62 C ATOM 656 ND1 HIS A 42 2.646 -3.551 -7.509 1.00 2.42 N ATOM 657 CD2 HIS A 42 2.220 -3.735 -5.374 1.00 2.23 C ATOM 658 CE1 HIS A 42 3.804 -3.700 -6.889 1.00 3.43 C ATOM 659 NE2 HIS A 42 3.572 -3.812 -5.595 1.00 3.33 N ATOM 0 H HIS A 42 0.612 -1.257 -5.821 1.00 0.68 H new ATOM 0 HA HIS A 42 0.297 -2.031 -8.584 1.00 0.76 H new ATOM 0 HB2 HIS A 42 -0.429 -3.550 -6.060 1.00 0.78 H new ATOM 0 HB3 HIS A 42 -0.092 -4.214 -7.646 1.00 0.78 H new ATOM 0 HD2 HIS A 42 1.722 -3.795 -4.417 1.00 2.23 H new ATOM 0 HE1 HIS A 42 4.775 -3.726 -7.361 1.00 3.43 H new ATOM 0 HE2 HIS A 42 4.283 -3.936 -4.875 1.00 3.33 H new ATOM 668 N VAL A 43 -2.283 -1.558 -6.579 1.00 0.57 N ATOM 669 CA VAL A 43 -3.726 -1.362 -6.526 1.00 0.58 C ATOM 670 C VAL A 43 -4.111 0.085 -6.831 1.00 0.56 C ATOM 671 O VAL A 43 -4.997 0.646 -6.187 1.00 0.55 O ATOM 672 CB VAL A 43 -4.298 -1.771 -5.146 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.814 -1.655 -5.136 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.867 -3.187 -4.805 1.00 0.56 C ATOM 0 H VAL A 43 -1.808 -1.409 -5.689 1.00 0.57 H new ATOM 0 HA VAL A 43 -4.158 -2.004 -7.293 1.00 0.58 H new ATOM 0 HB VAL A 43 -3.904 -1.093 -4.390 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -6.195 -1.947 -4.157 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -6.101 -0.624 -5.344 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -6.234 -2.310 -5.899 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -4.273 -3.467 -3.833 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -4.239 -3.874 -5.565 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.779 -3.238 -4.772 1.00 0.56 H new ATOM 684 N ALA A 44 -3.447 0.692 -7.815 1.00 0.62 N ATOM 685 CA ALA A 44 -3.750 2.070 -8.180 1.00 0.63 C ATOM 686 C ALA A 44 -3.582 2.974 -6.969 1.00 0.50 C ATOM 687 O ALA A 44 -4.560 3.415 -6.365 1.00 0.51 O ATOM 688 CB ALA A 44 -5.162 2.156 -8.731 1.00 0.75 C ATOM 0 H ALA A 44 -2.707 0.256 -8.365 1.00 0.62 H new ATOM 0 HA ALA A 44 -3.058 2.403 -8.954 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -5.384 3.188 -9.003 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -5.247 1.522 -9.614 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -5.869 1.820 -7.973 1.00 0.75 H new ATOM 694 N GLU A 45 -2.331 3.203 -6.591 1.00 0.46 N ATOM 695 CA GLU A 45 -2.029 4.008 -5.417 1.00 0.37 C ATOM 696 C GLU A 45 -2.618 5.411 -5.497 1.00 0.35 C ATOM 697 O GLU A 45 -3.431 5.801 -4.662 1.00 0.39 O ATOM 698 CB GLU A 45 -0.522 4.127 -5.201 1.00 0.48 C ATOM 699 CG GLU A 45 -0.156 4.794 -3.886 1.00 0.57 C ATOM 700 CD GLU A 45 1.333 5.043 -3.750 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.892 5.774 -4.597 1.00 1.28 O ATOM 702 OE2 GLU A 45 1.941 4.510 -2.800 1.00 1.21 O ATOM 0 H GLU A 45 -1.511 2.843 -7.080 1.00 0.46 H new ATOM 0 HA GLU A 45 -2.489 3.487 -4.577 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -0.077 3.132 -5.232 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.088 4.696 -6.023 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -0.688 5.742 -3.804 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -0.492 4.168 -3.060 1.00 0.57 H new ATOM 709 N ASP A 46 -2.183 6.176 -6.493 1.00 0.38 N ATOM 710 CA ASP A 46 -2.654 7.549 -6.660 1.00 0.43 C ATOM 711 C ASP A 46 -3.962 7.619 -7.446 1.00 0.45 C ATOM 712 O ASP A 46 -4.296 8.662 -8.008 1.00 0.67 O ATOM 713 CB ASP A 46 -1.586 8.390 -7.359 1.00 0.57 C ATOM 714 CG ASP A 46 -0.288 8.448 -6.575 1.00 1.40 C ATOM 715 OD1 ASP A 46 0.308 7.377 -6.333 1.00 2.14 O ATOM 716 OD2 ASP A 46 0.129 9.563 -6.200 1.00 2.07 O ATOM 0 H ASP A 46 -1.508 5.872 -7.195 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.845 7.948 -5.664 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -1.391 7.975 -8.348 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -1.964 9.402 -7.506 1.00 0.57 H new ATOM 721 N VAL A 47 -4.702 6.519 -7.476 1.00 0.35 N ATOM 722 CA VAL A 47 -5.969 6.480 -8.185 1.00 0.41 C ATOM 723 C VAL A 47 -7.105 6.227 -7.213 1.00 0.41 C ATOM 724 O VAL A 47 -8.188 6.801 -7.328 1.00 0.51 O ATOM 725 CB VAL A 47 -5.978 5.358 -9.230 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.273 5.379 -10.028 1.00 0.59 C ATOM 727 CG2 VAL A 47 -4.770 5.464 -10.146 1.00 0.56 C ATOM 0 H VAL A 47 -4.446 5.645 -7.018 1.00 0.35 H new ATOM 0 HA VAL A 47 -6.099 7.443 -8.679 1.00 0.41 H new ATOM 0 HB VAL A 47 -5.919 4.403 -8.708 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.260 4.575 -10.764 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.118 5.240 -9.354 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.370 6.337 -10.539 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -4.797 4.658 -10.879 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -4.787 6.424 -10.662 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -3.857 5.386 -9.555 1.00 0.56 H new ATOM 737 N ALA A 48 -6.847 5.336 -6.270 1.00 0.38 N ATOM 738 CA ALA A 48 -7.829 4.955 -5.279 1.00 0.44 C ATOM 739 C ALA A 48 -7.955 5.989 -4.152 1.00 0.39 C ATOM 740 O ALA A 48 -9.042 6.196 -3.619 1.00 0.46 O ATOM 741 CB ALA A 48 -7.463 3.589 -4.738 1.00 0.52 C ATOM 0 H ALA A 48 -5.951 4.859 -6.173 1.00 0.38 H new ATOM 0 HA ALA A 48 -8.809 4.914 -5.754 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -8.194 3.287 -3.989 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -7.457 2.865 -5.552 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -6.473 3.631 -4.283 1.00 0.52 H new ATOM 747 N LYS A 49 -6.846 6.628 -3.783 1.00 0.35 N ATOM 748 CA LYS A 49 -6.869 7.628 -2.709 1.00 0.41 C ATOM 749 C LYS A 49 -7.925 8.698 -2.952 1.00 0.43 C ATOM 750 O LYS A 49 -8.852 8.860 -2.161 1.00 0.59 O ATOM 751 CB LYS A 49 -5.474 8.273 -2.545 1.00 0.49 C ATOM 752 CG LYS A 49 -5.473 9.611 -1.811 1.00 1.19 C ATOM 753 CD LYS A 49 -4.070 10.182 -1.683 1.00 1.51 C ATOM 754 CE LYS A 49 -3.221 9.364 -0.725 1.00 1.95 C ATOM 755 NZ LYS A 49 -3.770 9.392 0.659 1.00 2.65 N ATOM 0 H LYS A 49 -5.929 6.476 -4.204 1.00 0.35 H new ATOM 0 HA LYS A 49 -7.133 7.112 -1.786 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.828 7.579 -2.007 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -5.036 8.416 -3.533 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -6.107 10.319 -2.345 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.905 9.482 -0.819 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -3.594 10.205 -2.664 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -4.126 11.212 -1.332 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -3.169 8.333 -1.075 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -2.202 9.751 -0.720 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -3.029 9.702 1.320 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -4.571 10.054 0.701 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -4.093 8.440 0.924 1.00 2.65 H new ATOM 769 N ASP A 50 -7.763 9.438 -4.030 1.00 0.41 N ATOM 770 CA ASP A 50 -8.688 10.511 -4.349 1.00 0.50 C ATOM 771 C ASP A 50 -10.126 10.029 -4.406 1.00 0.51 C ATOM 772 O ASP A 50 -11.043 10.758 -4.029 1.00 0.68 O ATOM 773 CB ASP A 50 -8.297 11.185 -5.658 1.00 0.58 C ATOM 774 CG ASP A 50 -6.942 11.859 -5.581 1.00 1.27 C ATOM 775 OD1 ASP A 50 -6.309 11.799 -4.504 1.00 1.69 O ATOM 776 OD2 ASP A 50 -6.512 12.447 -6.595 1.00 1.96 O ATOM 0 H ASP A 50 -7.003 9.318 -4.699 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.624 11.242 -3.543 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -8.285 10.443 -6.456 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -9.053 11.925 -5.922 1.00 0.58 H new ATOM 781 N TYR A 51 -10.332 8.803 -4.863 1.00 0.51 N ATOM 782 CA TYR A 51 -11.676 8.257 -4.941 1.00 0.57 C ATOM 783 C TYR A 51 -12.413 8.447 -3.619 1.00 0.52 C ATOM 784 O TYR A 51 -13.483 9.053 -3.572 1.00 0.58 O ATOM 785 CB TYR A 51 -11.626 6.777 -5.269 1.00 0.66 C ATOM 786 CG TYR A 51 -12.979 6.083 -5.217 1.00 0.68 C ATOM 787 CD1 TYR A 51 -13.605 5.857 -4.001 1.00 0.72 C ATOM 788 CD2 TYR A 51 -13.627 5.663 -6.371 1.00 1.08 C ATOM 789 CE1 TYR A 51 -14.831 5.238 -3.920 1.00 0.78 C ATOM 790 CE2 TYR A 51 -14.862 5.038 -6.304 1.00 1.16 C ATOM 791 CZ TYR A 51 -15.459 4.826 -5.076 1.00 0.86 C ATOM 792 OH TYR A 51 -16.684 4.205 -5.007 1.00 0.99 O ATOM 0 H TYR A 51 -9.595 8.175 -5.182 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.208 8.789 -5.729 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.203 6.651 -6.266 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.950 6.284 -4.571 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -13.117 6.176 -3.092 1.00 0.72 H new ATOM 0 HD2 TYR A 51 -13.163 5.825 -7.333 1.00 1.08 H new ATOM 0 HE1 TYR A 51 -15.297 5.076 -2.959 1.00 0.78 H new ATOM 0 HE2 TYR A 51 -15.357 4.717 -7.209 1.00 1.16 H new ATOM 0 HH TYR A 51 -16.988 3.980 -5.911 1.00 0.99 H new ATOM 802 N GLU A 52 -11.841 7.891 -2.553 1.00 0.49 N ATOM 803 CA GLU A 52 -12.463 7.973 -1.242 1.00 0.58 C ATOM 804 C GLU A 52 -11.935 9.144 -0.440 1.00 0.57 C ATOM 805 O GLU A 52 -12.669 10.091 -0.198 1.00 0.66 O ATOM 806 CB GLU A 52 -12.271 6.696 -0.418 1.00 0.78 C ATOM 807 CG GLU A 52 -13.186 5.512 -0.742 1.00 1.39 C ATOM 808 CD GLU A 52 -14.678 5.827 -0.730 1.00 2.19 C ATOM 809 OE1 GLU A 52 -15.020 7.025 -0.641 1.00 2.76 O ATOM 810 OE2 GLU A 52 -15.502 4.896 -0.808 1.00 2.81 O ATOM 0 H GLU A 52 -10.956 7.384 -2.574 1.00 0.49 H new ATOM 0 HA GLU A 52 -13.527 8.111 -1.437 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -11.238 6.368 -0.538 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -12.405 6.949 0.634 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -12.920 5.125 -1.726 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -12.993 4.716 -0.023 1.00 1.39 H new ATOM 817 N ASP A 53 -10.665 9.033 -0.026 1.00 0.57 N ATOM 818 CA ASP A 53 -9.950 10.036 0.784 1.00 0.66 C ATOM 819 C ASP A 53 -10.855 11.112 1.405 1.00 0.78 C ATOM 820 O ASP A 53 -11.031 11.148 2.623 1.00 0.99 O ATOM 821 CB ASP A 53 -8.849 10.674 -0.057 1.00 0.69 C ATOM 822 CG ASP A 53 -8.057 11.716 0.711 1.00 1.27 C ATOM 823 OD1 ASP A 53 -8.360 11.931 1.903 1.00 2.12 O ATOM 824 OD2 ASP A 53 -7.136 12.317 0.120 1.00 1.61 O ATOM 0 H ASP A 53 -10.089 8.222 -0.250 1.00 0.57 H new ATOM 0 HA ASP A 53 -9.521 9.503 1.632 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -8.172 9.897 -0.412 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -9.293 11.137 -0.938 1.00 0.69 H new ATOM 829 N GLY A 54 -11.425 11.981 0.578 1.00 0.76 N ATOM 830 CA GLY A 54 -12.295 13.027 1.088 1.00 0.99 C ATOM 831 C GLY A 54 -13.457 12.516 1.916 1.00 1.06 C ATOM 832 O GLY A 54 -13.960 13.239 2.775 1.00 1.27 O ATOM 0 H GLY A 54 -11.301 11.981 -0.434 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -11.704 13.713 1.695 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -12.686 13.601 0.248 1.00 0.99 H new ATOM 836 N LEU A 55 -13.878 11.280 1.685 1.00 0.96 N ATOM 837 CA LEU A 55 -14.968 10.707 2.450 1.00 1.08 C ATOM 838 C LEU A 55 -14.598 10.642 3.944 1.00 1.17 C ATOM 839 O LEU A 55 -14.301 11.666 4.557 1.00 1.46 O ATOM 840 CB LEU A 55 -15.334 9.325 1.884 1.00 1.14 C ATOM 841 CG LEU A 55 -14.179 8.323 1.669 1.00 1.50 C ATOM 842 CD1 LEU A 55 -12.932 8.612 2.516 1.00 2.32 C ATOM 843 CD2 LEU A 55 -14.667 6.923 1.971 1.00 2.04 C ATOM 0 H LEU A 55 -13.482 10.661 0.978 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.848 11.344 2.364 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -16.059 8.866 2.556 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -15.835 9.473 0.927 1.00 1.14 H new ATOM 0 HG LEU A 55 -13.877 8.426 0.627 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -12.168 7.863 2.306 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -12.547 9.602 2.271 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -13.194 8.576 3.573 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -13.853 6.214 1.820 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -15.006 6.871 3.006 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -15.493 6.674 1.305 1.00 2.04 H new ATOM 855 N GLU A 56 -14.598 9.445 4.521 1.00 1.14 N ATOM 856 CA GLU A 56 -14.247 9.250 5.916 1.00 1.35 C ATOM 857 C GLU A 56 -12.733 9.362 6.113 1.00 1.40 C ATOM 858 O GLU A 56 -12.098 8.436 6.619 1.00 1.53 O ATOM 859 CB GLU A 56 -14.731 7.871 6.366 1.00 1.50 C ATOM 860 CG GLU A 56 -16.243 7.764 6.479 1.00 2.03 C ATOM 861 CD GLU A 56 -16.697 6.379 6.894 1.00 2.47 C ATOM 862 OE1 GLU A 56 -16.412 5.414 6.155 1.00 2.88 O ATOM 863 OE2 GLU A 56 -17.338 6.260 7.960 1.00 2.96 O ATOM 0 H GLU A 56 -14.842 8.584 4.031 1.00 1.14 H new ATOM 0 HA GLU A 56 -14.727 10.024 6.515 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -14.374 7.121 5.660 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -14.285 7.636 7.333 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -16.602 8.493 7.205 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -16.695 8.019 5.520 1.00 2.03 H new ATOM 870 N TYR A 57 -12.157 10.492 5.704 1.00 1.40 N ATOM 871 CA TYR A 57 -10.719 10.711 5.828 1.00 1.54 C ATOM 872 C TYR A 57 -10.233 10.373 7.234 1.00 1.86 C ATOM 873 O TYR A 57 -10.742 10.983 8.197 1.00 2.28 O ATOM 874 CB TYR A 57 -10.375 12.163 5.495 1.00 1.67 C ATOM 875 CG TYR A 57 -8.896 12.469 5.572 1.00 2.04 C ATOM 876 CD1 TYR A 57 -7.959 11.615 5.004 1.00 2.75 C ATOM 877 CD2 TYR A 57 -8.437 13.612 6.215 1.00 2.29 C ATOM 878 CE1 TYR A 57 -6.607 11.892 5.075 1.00 3.60 C ATOM 879 CE2 TYR A 57 -7.087 13.895 6.290 1.00 3.06 C ATOM 880 CZ TYR A 57 -6.176 13.031 5.712 1.00 3.70 C ATOM 881 OH TYR A 57 -4.830 13.311 5.790 1.00 4.67 O ATOM 882 OXT TYR A 57 -9.349 9.501 7.360 1.00 2.26 O ATOM 0 H TYR A 57 -12.666 11.270 5.284 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.215 10.051 5.122 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -10.733 12.391 4.491 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -10.909 12.820 6.181 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -8.292 10.720 4.499 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -9.148 14.290 6.664 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -5.891 11.216 4.631 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -6.746 14.785 6.797 1.00 3.06 H new ATOM 0 HH TYR A 57 -4.699 14.154 6.272 1.00 4.67 H new