USER MOD reduce.3.24.130724 H: found=0, std=0, add=410, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 411 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 7 TYR OH : rot -62:sc= -7.25! USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ -168:sc= -0.0285 (180deg=-0.24) USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 31:sc= -7.77! USER MOD Single : A 30 LYS NZ :NH3+ 167:sc= -0.0251 (180deg=-0.215) USER MOD Single : A 35 CYS SG : rot -174:sc= 0.292 USER MOD Single : A 39 LYS NZ :NH3+ 159:sc= -0.0979 (180deg=-0.502) USER MOD Single : A 42 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 49 LYS NZ :NH3+ -133:sc= -0.445 (180deg=-1.28) USER MOD Single : A 51 TYR OH : rot -149:sc= 0.835 USER MOD Single : A 57 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 38 N VAL A 4 -18.907 7.425 3.387 1.00 1.80 N ATOM 39 CA VAL A 4 -19.257 8.466 2.459 1.00 1.52 C ATOM 40 C VAL A 4 -20.249 8.002 1.385 1.00 1.35 C ATOM 41 O VAL A 4 -21.461 8.016 1.606 1.00 1.75 O ATOM 42 CB VAL A 4 -17.976 9.066 1.840 1.00 1.48 C ATOM 43 CG1 VAL A 4 -17.437 10.131 2.774 1.00 2.08 C ATOM 44 CG2 VAL A 4 -16.917 7.995 1.571 1.00 1.97 C ATOM 0 HA VAL A 4 -19.778 9.245 3.016 1.00 1.52 H new ATOM 0 HB VAL A 4 -18.226 9.508 0.876 1.00 1.48 H new ATOM 0 HG11 VAL A 4 -16.531 10.563 2.349 1.00 2.08 H new ATOM 0 HG12 VAL A 4 -18.185 10.913 2.905 1.00 2.08 H new ATOM 0 HG13 VAL A 4 -17.206 9.684 3.741 1.00 2.08 H new ATOM 0 HG21 VAL A 4 -16.032 8.459 1.136 1.00 1.97 H new ATOM 0 HG22 VAL A 4 -16.647 7.507 2.507 1.00 1.97 H new ATOM 0 HG23 VAL A 4 -17.316 7.255 0.878 1.00 1.97 H new ATOM 54 N PHE A 5 -19.731 7.629 0.214 1.00 1.32 N ATOM 55 CA PHE A 5 -20.569 7.207 -0.873 1.00 1.88 C ATOM 56 C PHE A 5 -21.342 5.967 -0.432 1.00 1.68 C ATOM 57 O PHE A 5 -21.576 5.763 0.758 1.00 1.78 O ATOM 58 CB PHE A 5 -19.703 6.933 -2.109 1.00 2.50 C ATOM 59 CG PHE A 5 -20.423 7.140 -3.414 1.00 2.99 C ATOM 60 CD1 PHE A 5 -21.209 8.262 -3.616 1.00 3.34 C ATOM 61 CD2 PHE A 5 -20.313 6.210 -4.435 1.00 3.37 C ATOM 62 CE1 PHE A 5 -21.872 8.453 -4.814 1.00 4.01 C ATOM 63 CE2 PHE A 5 -20.972 6.396 -5.634 1.00 3.96 C ATOM 64 CZ PHE A 5 -21.755 7.519 -5.824 1.00 4.27 C ATOM 0 H PHE A 5 -18.732 7.616 0.009 1.00 1.32 H new ATOM 0 HA PHE A 5 -21.285 7.984 -1.141 1.00 1.88 H new ATOM 0 HB2 PHE A 5 -18.829 7.584 -2.080 1.00 2.50 H new ATOM 0 HB3 PHE A 5 -19.338 5.907 -2.065 1.00 2.50 H new ATOM 0 HD1 PHE A 5 -21.305 8.996 -2.829 1.00 3.34 H new ATOM 0 HD2 PHE A 5 -19.705 5.329 -4.291 1.00 3.37 H new ATOM 0 HE1 PHE A 5 -22.481 9.333 -4.960 1.00 4.01 H new ATOM 0 HE2 PHE A 5 -20.876 5.665 -6.423 1.00 3.96 H new ATOM 0 HZ PHE A 5 -22.274 7.665 -6.760 1.00 4.27 H new ATOM 74 N GLU A 6 -21.675 5.110 -1.377 1.00 1.60 N ATOM 75 CA GLU A 6 -22.348 3.870 -1.069 1.00 1.52 C ATOM 76 C GLU A 6 -21.379 2.967 -0.317 1.00 1.24 C ATOM 77 O GLU A 6 -21.735 2.285 0.645 1.00 1.24 O ATOM 78 CB GLU A 6 -22.771 3.215 -2.365 1.00 1.66 C ATOM 79 CG GLU A 6 -23.977 3.869 -3.019 1.00 2.10 C ATOM 80 CD GLU A 6 -25.216 3.812 -2.147 1.00 2.44 C ATOM 81 OE1 GLU A 6 -25.139 3.241 -1.040 1.00 2.84 O ATOM 82 OE2 GLU A 6 -26.266 4.342 -2.571 1.00 2.75 O ATOM 0 H GLU A 6 -21.488 5.254 -2.369 1.00 1.60 H new ATOM 0 HA GLU A 6 -23.229 4.049 -0.452 1.00 1.52 H new ATOM 0 HB2 GLU A 6 -21.934 3.238 -3.063 1.00 1.66 H new ATOM 0 HB3 GLU A 6 -22.998 2.166 -2.174 1.00 1.66 H new ATOM 0 HG2 GLU A 6 -23.744 4.910 -3.244 1.00 2.10 H new ATOM 0 HG3 GLU A 6 -24.183 3.375 -3.969 1.00 2.10 H new ATOM 89 N TYR A 7 -20.141 3.002 -0.788 1.00 1.11 N ATOM 90 CA TYR A 7 -19.040 2.236 -0.226 1.00 0.94 C ATOM 91 C TYR A 7 -19.291 0.735 -0.264 1.00 0.89 C ATOM 92 O TYR A 7 -18.863 0.001 0.627 1.00 1.24 O ATOM 93 CB TYR A 7 -18.737 2.700 1.203 1.00 1.04 C ATOM 94 CG TYR A 7 -17.384 3.371 1.374 1.00 0.98 C ATOM 95 CD1 TYR A 7 -16.353 3.124 0.476 1.00 0.85 C ATOM 96 CD2 TYR A 7 -17.136 4.261 2.416 1.00 1.26 C ATOM 97 CE1 TYR A 7 -15.125 3.745 0.609 1.00 1.02 C ATOM 98 CE2 TYR A 7 -15.919 4.876 2.553 1.00 1.37 C ATOM 99 CZ TYR A 7 -14.905 4.580 1.723 1.00 1.27 C ATOM 100 OH TYR A 7 -13.699 5.248 1.776 1.00 1.49 O ATOM 0 H TYR A 7 -19.869 3.575 -1.587 1.00 1.11 H new ATOM 0 HA TYR A 7 -18.168 2.424 -0.853 1.00 0.94 H new ATOM 0 HB2 TYR A 7 -19.515 3.395 1.519 1.00 1.04 H new ATOM 0 HB3 TYR A 7 -18.788 1.839 1.870 1.00 1.04 H new ATOM 0 HD1 TYR A 7 -16.514 2.435 -0.340 1.00 0.85 H new ATOM 0 HD2 TYR A 7 -17.918 4.471 3.130 1.00 1.26 H new ATOM 0 HE1 TYR A 7 -14.349 3.593 -0.127 1.00 1.02 H new ATOM 0 HE2 TYR A 7 -15.774 5.606 3.336 1.00 1.37 H new ATOM 0 HH TYR A 7 -12.967 4.598 1.825 1.00 1.49 H new ATOM 110 N ALA A 8 -19.948 0.280 -1.317 1.00 0.77 N ATOM 111 CA ALA A 8 -20.216 -1.133 -1.503 1.00 0.72 C ATOM 112 C ALA A 8 -19.505 -1.577 -2.759 1.00 0.62 C ATOM 113 O ALA A 8 -20.118 -2.080 -3.701 1.00 0.69 O ATOM 114 CB ALA A 8 -21.710 -1.410 -1.579 1.00 0.89 C ATOM 0 H ALA A 8 -20.308 0.876 -2.062 1.00 0.77 H new ATOM 0 HA ALA A 8 -19.846 -1.698 -0.648 1.00 0.72 H new ATOM 0 HB1 ALA A 8 -21.875 -2.478 -1.719 1.00 0.89 H new ATOM 0 HB2 ALA A 8 -22.187 -1.087 -0.654 1.00 0.89 H new ATOM 0 HB3 ALA A 8 -22.139 -0.864 -2.419 1.00 0.89 H new ATOM 120 N GLU A 9 -18.202 -1.371 -2.760 1.00 0.57 N ATOM 121 CA GLU A 9 -17.379 -1.721 -3.876 1.00 0.59 C ATOM 122 C GLU A 9 -17.255 -3.215 -3.888 1.00 0.51 C ATOM 123 O GLU A 9 -17.459 -3.878 -4.903 1.00 0.56 O ATOM 124 CB GLU A 9 -15.991 -1.079 -3.771 1.00 0.71 C ATOM 125 CG GLU A 9 -15.843 0.044 -2.753 1.00 0.64 C ATOM 126 CD GLU A 9 -15.202 1.293 -3.314 1.00 0.75 C ATOM 127 OE1 GLU A 9 -15.227 1.468 -4.551 1.00 1.19 O ATOM 128 OE2 GLU A 9 -14.732 2.124 -2.517 1.00 1.28 O ATOM 0 H GLU A 9 -17.694 -0.955 -1.980 1.00 0.57 H new ATOM 0 HA GLU A 9 -17.832 -1.356 -4.798 1.00 0.59 H new ATOM 0 HB2 GLU A 9 -15.270 -1.860 -3.527 1.00 0.71 H new ATOM 0 HB3 GLU A 9 -15.719 -0.690 -4.752 1.00 0.71 H new ATOM 0 HG2 GLU A 9 -16.827 0.297 -2.359 1.00 0.64 H new ATOM 0 HG3 GLU A 9 -15.246 -0.314 -1.914 1.00 0.64 H new ATOM 135 N VAL A 10 -16.932 -3.726 -2.710 1.00 0.43 N ATOM 136 CA VAL A 10 -16.788 -5.154 -2.494 1.00 0.42 C ATOM 137 C VAL A 10 -15.987 -5.785 -3.609 1.00 0.46 C ATOM 138 O VAL A 10 -16.332 -6.836 -4.144 1.00 0.53 O ATOM 139 CB VAL A 10 -18.156 -5.809 -2.382 1.00 0.52 C ATOM 140 CG1 VAL A 10 -18.916 -5.756 -3.701 1.00 0.94 C ATOM 141 CG2 VAL A 10 -18.039 -7.234 -1.863 1.00 1.06 C ATOM 0 H VAL A 10 -16.763 -3.161 -1.878 1.00 0.43 H new ATOM 0 HA VAL A 10 -16.249 -5.310 -1.559 1.00 0.42 H new ATOM 0 HB VAL A 10 -18.735 -5.237 -1.657 1.00 0.52 H new ATOM 0 HG11 VAL A 10 -19.888 -6.234 -3.580 1.00 0.94 H new ATOM 0 HG12 VAL A 10 -19.057 -4.717 -3.998 1.00 0.94 H new ATOM 0 HG13 VAL A 10 -18.347 -6.279 -4.470 1.00 0.94 H new ATOM 0 HG21 VAL A 10 -19.032 -7.678 -1.793 1.00 1.06 H new ATOM 0 HG22 VAL A 10 -17.426 -7.821 -2.547 1.00 1.06 H new ATOM 0 HG23 VAL A 10 -17.575 -7.225 -0.877 1.00 1.06 H new ATOM 151 N ASP A 11 -14.919 -5.094 -3.939 1.00 0.45 N ATOM 152 CA ASP A 11 -13.994 -5.490 -5.004 1.00 0.53 C ATOM 153 C ASP A 11 -13.191 -4.291 -5.532 1.00 0.54 C ATOM 154 O ASP A 11 -12.151 -4.474 -6.165 1.00 0.68 O ATOM 155 CB ASP A 11 -14.734 -6.151 -6.180 1.00 0.64 C ATOM 156 CG ASP A 11 -14.746 -7.665 -6.085 1.00 1.20 C ATOM 157 OD1 ASP A 11 -14.183 -8.206 -5.110 1.00 1.94 O ATOM 158 OD2 ASP A 11 -15.323 -8.312 -6.985 1.00 1.69 O ATOM 0 H ASP A 11 -14.655 -4.225 -3.474 1.00 0.45 H new ATOM 0 HA ASP A 11 -13.308 -6.212 -4.561 1.00 0.53 H new ATOM 0 HB2 ASP A 11 -15.760 -5.784 -6.211 1.00 0.64 H new ATOM 0 HB3 ASP A 11 -14.261 -5.853 -7.116 1.00 0.64 H new ATOM 163 N GLU A 12 -13.696 -3.066 -5.318 1.00 0.49 N ATOM 164 CA GLU A 12 -13.020 -1.865 -5.836 1.00 0.54 C ATOM 165 C GLU A 12 -12.605 -0.905 -4.729 1.00 0.50 C ATOM 166 O GLU A 12 -13.216 0.132 -4.555 1.00 0.60 O ATOM 167 CB GLU A 12 -13.952 -1.117 -6.763 1.00 0.64 C ATOM 168 CG GLU A 12 -14.792 -2.020 -7.648 1.00 1.27 C ATOM 169 CD GLU A 12 -15.717 -1.243 -8.566 1.00 1.74 C ATOM 170 OE1 GLU A 12 -16.574 -0.498 -8.049 1.00 2.23 O ATOM 171 OE2 GLU A 12 -15.583 -1.382 -9.799 1.00 2.26 O ATOM 0 H GLU A 12 -14.555 -2.881 -4.799 1.00 0.49 H new ATOM 0 HA GLU A 12 -12.126 -2.209 -6.355 1.00 0.54 H new ATOM 0 HB2 GLU A 12 -14.615 -0.489 -6.167 1.00 0.64 H new ATOM 0 HB3 GLU A 12 -13.364 -0.451 -7.394 1.00 0.64 H new ATOM 0 HG2 GLU A 12 -14.134 -2.648 -8.249 1.00 1.27 H new ATOM 0 HG3 GLU A 12 -15.384 -2.687 -7.022 1.00 1.27 H new ATOM 178 N ILE A 13 -11.562 -1.270 -4.011 1.00 0.42 N ATOM 179 CA ILE A 13 -10.998 -0.484 -2.897 1.00 0.38 C ATOM 180 C ILE A 13 -11.949 0.511 -2.233 1.00 0.39 C ATOM 181 O ILE A 13 -12.467 1.440 -2.845 1.00 0.52 O ATOM 182 CB ILE A 13 -9.711 0.230 -3.318 1.00 0.48 C ATOM 183 CG1 ILE A 13 -9.980 1.357 -4.322 1.00 1.00 C ATOM 184 CG2 ILE A 13 -8.748 -0.780 -3.919 1.00 0.95 C ATOM 185 CD1 ILE A 13 -10.523 0.881 -5.650 1.00 1.56 C ATOM 0 H ILE A 13 -11.060 -2.142 -4.179 1.00 0.42 H new ATOM 0 HA ILE A 13 -10.788 -1.233 -2.134 1.00 0.38 H new ATOM 0 HB ILE A 13 -9.273 0.684 -2.429 1.00 0.48 H new ATOM 0 HG12 ILE A 13 -10.688 2.060 -3.883 1.00 1.00 H new ATOM 0 HG13 ILE A 13 -9.053 1.904 -4.495 1.00 1.00 H new ATOM 0 HG21 ILE A 13 -7.831 -0.274 -4.220 1.00 0.95 H new ATOM 0 HG22 ILE A 13 -8.514 -1.545 -3.179 1.00 0.95 H new ATOM 0 HG23 ILE A 13 -9.207 -1.247 -4.790 1.00 0.95 H new ATOM 0 HD11 ILE A 13 -10.687 1.737 -6.304 1.00 1.56 H new ATOM 0 HD12 ILE A 13 -9.807 0.202 -6.113 1.00 1.56 H new ATOM 0 HD13 ILE A 13 -11.467 0.360 -5.491 1.00 1.56 H new ATOM 197 N VAL A 14 -12.123 0.307 -0.933 1.00 0.33 N ATOM 198 CA VAL A 14 -12.965 1.138 -0.107 1.00 0.37 C ATOM 199 C VAL A 14 -12.117 2.093 0.724 1.00 0.37 C ATOM 200 O VAL A 14 -12.590 3.142 1.146 1.00 0.48 O ATOM 201 CB VAL A 14 -13.893 0.245 0.784 1.00 0.38 C ATOM 202 CG1 VAL A 14 -13.794 0.559 2.281 1.00 0.44 C ATOM 203 CG2 VAL A 14 -15.335 0.372 0.337 1.00 0.51 C ATOM 0 H VAL A 14 -11.673 -0.453 -0.423 1.00 0.33 H new ATOM 0 HA VAL A 14 -13.607 1.747 -0.743 1.00 0.37 H new ATOM 0 HB VAL A 14 -13.542 -0.778 0.650 1.00 0.38 H new ATOM 0 HG11 VAL A 14 -14.464 -0.098 2.836 1.00 0.44 H new ATOM 0 HG12 VAL A 14 -12.770 0.402 2.619 1.00 0.44 H new ATOM 0 HG13 VAL A 14 -14.078 1.597 2.455 1.00 0.44 H new ATOM 0 HG21 VAL A 14 -15.967 -0.255 0.966 1.00 0.51 H new ATOM 0 HG22 VAL A 14 -15.653 1.411 0.424 1.00 0.51 H new ATOM 0 HG23 VAL A 14 -15.424 0.051 -0.701 1.00 0.51 H new ATOM 213 N GLU A 15 -10.868 1.741 0.987 1.00 0.28 N ATOM 214 CA GLU A 15 -10.057 2.637 1.797 1.00 0.30 C ATOM 215 C GLU A 15 -8.596 2.713 1.370 1.00 0.31 C ATOM 216 O GLU A 15 -8.201 2.155 0.345 1.00 0.56 O ATOM 217 CB GLU A 15 -10.167 2.259 3.267 1.00 0.33 C ATOM 218 CG GLU A 15 -11.290 3.002 3.968 1.00 0.77 C ATOM 219 CD GLU A 15 -11.378 2.678 5.447 1.00 1.01 C ATOM 220 OE1 GLU A 15 -10.387 2.920 6.168 1.00 1.44 O ATOM 221 OE2 GLU A 15 -12.437 2.182 5.884 1.00 1.34 O ATOM 0 H GLU A 15 -10.411 0.886 0.670 1.00 0.28 H new ATOM 0 HA GLU A 15 -10.461 3.637 1.639 1.00 0.30 H new ATOM 0 HB2 GLU A 15 -10.335 1.185 3.353 1.00 0.33 H new ATOM 0 HB3 GLU A 15 -9.223 2.475 3.767 1.00 0.33 H new ATOM 0 HG2 GLU A 15 -11.142 4.075 3.844 1.00 0.77 H new ATOM 0 HG3 GLU A 15 -12.237 2.754 3.490 1.00 0.77 H new ATOM 228 N LYS A 16 -7.797 3.433 2.170 1.00 0.26 N ATOM 229 CA LYS A 16 -6.378 3.608 1.881 1.00 0.29 C ATOM 230 C LYS A 16 -5.659 4.378 2.998 1.00 0.47 C ATOM 231 O LYS A 16 -6.117 4.386 4.139 1.00 0.82 O ATOM 232 CB LYS A 16 -6.232 4.347 0.567 1.00 0.45 C ATOM 233 CG LYS A 16 -6.580 5.828 0.636 1.00 0.89 C ATOM 234 CD LYS A 16 -8.034 6.053 1.022 1.00 1.44 C ATOM 235 CE LYS A 16 -8.175 6.449 2.484 1.00 2.23 C ATOM 236 NZ LYS A 16 -9.604 6.559 2.891 1.00 3.04 N ATOM 0 H LYS A 16 -8.114 3.900 3.019 1.00 0.26 H new ATOM 0 HA LYS A 16 -5.916 2.623 1.815 1.00 0.29 H new ATOM 0 HB2 LYS A 16 -5.205 4.244 0.218 1.00 0.45 H new ATOM 0 HB3 LYS A 16 -6.871 3.870 -0.177 1.00 0.45 H new ATOM 0 HG2 LYS A 16 -5.932 6.320 1.362 1.00 0.89 H new ATOM 0 HG3 LYS A 16 -6.385 6.292 -0.331 1.00 0.89 H new ATOM 0 HD2 LYS A 16 -8.461 6.833 0.391 1.00 1.44 H new ATOM 0 HD3 LYS A 16 -8.605 5.143 0.835 1.00 1.44 H new ATOM 0 HE2 LYS A 16 -7.674 5.711 3.111 1.00 2.23 H new ATOM 0 HE3 LYS A 16 -7.674 7.403 2.652 1.00 2.23 H new ATOM 0 HZ1 LYS A 16 -9.660 6.831 3.893 1.00 3.04 H new ATOM 0 HZ2 LYS A 16 -10.076 7.281 2.310 1.00 3.04 H new ATOM 0 HZ3 LYS A 16 -10.076 5.642 2.754 1.00 3.04 H new ATOM 250 N ARG A 17 -4.534 5.024 2.652 1.00 0.44 N ATOM 251 CA ARG A 17 -3.747 5.810 3.611 1.00 0.63 C ATOM 252 C ARG A 17 -2.998 4.935 4.605 1.00 1.08 C ATOM 253 O ARG A 17 -3.140 5.097 5.818 1.00 1.89 O ATOM 254 CB ARG A 17 -4.615 6.819 4.375 1.00 1.24 C ATOM 255 CG ARG A 17 -5.130 7.967 3.520 1.00 2.28 C ATOM 256 CD ARG A 17 -3.990 8.740 2.875 1.00 3.13 C ATOM 257 NE ARG A 17 -3.080 9.305 3.869 1.00 3.73 N ATOM 258 CZ ARG A 17 -2.013 10.036 3.561 1.00 4.40 C ATOM 259 NH1 ARG A 17 -1.726 10.295 2.292 1.00 4.67 N ATOM 260 NH2 ARG A 17 -1.233 10.513 4.521 1.00 5.19 N ATOM 0 H ARG A 17 -4.148 5.016 1.708 1.00 0.44 H new ATOM 0 HA ARG A 17 -3.016 6.354 3.013 1.00 0.63 H new ATOM 0 HB2 ARG A 17 -5.465 6.294 4.810 1.00 1.24 H new ATOM 0 HB3 ARG A 17 -4.035 7.228 5.202 1.00 1.24 H new ATOM 0 HG2 ARG A 17 -5.790 7.577 2.745 1.00 2.28 H new ATOM 0 HG3 ARG A 17 -5.725 8.641 4.136 1.00 2.28 H new ATOM 0 HD2 ARG A 17 -3.435 8.079 2.210 1.00 3.13 H new ATOM 0 HD3 ARG A 17 -4.398 9.542 2.260 1.00 3.13 H new ATOM 0 HE ARG A 17 -3.274 9.129 4.855 1.00 3.73 H new ATOM 0 HH11 ARG A 17 -2.325 9.933 1.550 1.00 4.67 H new ATOM 0 HH12 ARG A 17 -0.907 10.856 2.059 1.00 4.67 H new ATOM 0 HH21 ARG A 17 -1.451 10.319 5.498 1.00 5.19 H new ATOM 0 HH22 ARG A 17 -0.415 11.074 4.282 1.00 5.19 H new ATOM 274 N GLY A 18 -2.197 4.009 4.097 1.00 1.31 N ATOM 275 CA GLY A 18 -1.442 3.134 4.967 1.00 2.00 C ATOM 276 C GLY A 18 -0.321 3.828 5.717 1.00 2.22 C ATOM 277 O GLY A 18 -0.401 5.021 6.043 1.00 2.45 O ATOM 0 H GLY A 18 -2.057 3.849 3.099 1.00 1.31 H new ATOM 0 HA2 GLY A 18 -2.122 2.681 5.688 1.00 2.00 H new ATOM 0 HA3 GLY A 18 -1.021 2.323 4.373 1.00 2.00 H new ATOM 281 N LYS A 19 0.723 3.055 5.996 1.00 2.48 N ATOM 282 CA LYS A 19 1.891 3.533 6.731 1.00 2.97 C ATOM 283 C LYS A 19 2.443 4.820 6.135 1.00 2.66 C ATOM 284 O LYS A 19 1.914 5.333 5.153 1.00 2.54 O ATOM 285 CB LYS A 19 2.987 2.462 6.745 1.00 3.46 C ATOM 286 CG LYS A 19 2.523 1.108 7.266 1.00 4.17 C ATOM 287 CD LYS A 19 3.667 0.106 7.304 1.00 4.98 C ATOM 288 CE LYS A 19 3.208 -1.250 7.817 1.00 5.96 C ATOM 289 NZ LYS A 19 2.644 -1.166 9.193 1.00 6.54 N ATOM 0 H LYS A 19 0.784 2.075 5.718 1.00 2.48 H new ATOM 0 HA LYS A 19 1.570 3.741 7.752 1.00 2.97 H new ATOM 0 HB2 LYS A 19 3.372 2.338 5.733 1.00 3.46 H new ATOM 0 HB3 LYS A 19 3.815 2.812 7.361 1.00 3.46 H new ATOM 0 HG2 LYS A 19 2.106 1.225 8.266 1.00 4.17 H new ATOM 0 HG3 LYS A 19 1.724 0.726 6.630 1.00 4.17 H new ATOM 0 HD2 LYS A 19 4.087 -0.006 6.304 1.00 4.98 H new ATOM 0 HD3 LYS A 19 4.464 0.487 7.943 1.00 4.98 H new ATOM 0 HE2 LYS A 19 2.456 -1.657 7.141 1.00 5.96 H new ATOM 0 HE3 LYS A 19 4.049 -1.943 7.812 1.00 5.96 H new ATOM 0 HZ1 LYS A 19 2.533 -2.124 9.582 1.00 6.54 H new ATOM 0 HZ2 LYS A 19 3.288 -0.619 9.799 1.00 6.54 H new ATOM 0 HZ3 LYS A 19 1.717 -0.696 9.160 1.00 6.54 H new ATOM 303 N GLY A 20 3.511 5.330 6.740 1.00 2.95 N ATOM 304 CA GLY A 20 4.126 6.552 6.255 1.00 3.08 C ATOM 305 C GLY A 20 4.731 6.383 4.876 1.00 2.93 C ATOM 306 O GLY A 20 4.662 7.286 4.044 1.00 3.38 O ATOM 0 H GLY A 20 3.962 4.919 7.558 1.00 2.95 H new ATOM 0 HA2 GLY A 20 3.379 7.346 6.227 1.00 3.08 H new ATOM 0 HA3 GLY A 20 4.901 6.868 6.953 1.00 3.08 H new ATOM 310 N LYS A 21 5.326 5.216 4.635 1.00 2.71 N ATOM 311 CA LYS A 21 5.948 4.927 3.345 1.00 2.99 C ATOM 312 C LYS A 21 5.392 3.637 2.750 1.00 2.67 C ATOM 313 O LYS A 21 6.118 2.861 2.128 1.00 3.19 O ATOM 314 CB LYS A 21 7.466 4.821 3.498 1.00 3.64 C ATOM 315 CG LYS A 21 8.116 6.095 4.013 1.00 4.42 C ATOM 316 CD LYS A 21 7.865 7.263 3.072 1.00 5.23 C ATOM 317 CE LYS A 21 8.519 8.537 3.579 1.00 5.87 C ATOM 318 NZ LYS A 21 8.274 9.688 2.666 1.00 6.40 N ATOM 0 H LYS A 21 5.390 4.458 5.314 1.00 2.71 H new ATOM 0 HA LYS A 21 5.716 5.748 2.666 1.00 2.99 H new ATOM 0 HB2 LYS A 21 7.698 4.003 4.180 1.00 3.64 H new ATOM 0 HB3 LYS A 21 7.903 4.564 2.533 1.00 3.64 H new ATOM 0 HG2 LYS A 21 7.724 6.332 5.002 1.00 4.42 H new ATOM 0 HG3 LYS A 21 9.189 5.939 4.124 1.00 4.42 H new ATOM 0 HD2 LYS A 21 8.252 7.023 2.082 1.00 5.23 H new ATOM 0 HD3 LYS A 21 6.792 7.421 2.965 1.00 5.23 H new ATOM 0 HE2 LYS A 21 8.134 8.772 4.571 1.00 5.87 H new ATOM 0 HE3 LYS A 21 9.592 8.378 3.683 1.00 5.87 H new ATOM 0 HZ1 LYS A 21 8.736 10.538 3.047 1.00 6.40 H new ATOM 0 HZ2 LYS A 21 8.663 9.474 1.726 1.00 6.40 H new ATOM 0 HZ3 LYS A 21 7.251 9.857 2.587 1.00 6.40 H new ATOM 332 N ASP A 22 4.092 3.432 2.939 1.00 2.05 N ATOM 333 CA ASP A 22 3.392 2.264 2.434 1.00 1.82 C ATOM 334 C ASP A 22 1.889 2.510 2.452 1.00 1.49 C ATOM 335 O ASP A 22 1.235 2.458 3.493 1.00 1.91 O ATOM 336 CB ASP A 22 3.712 1.009 3.255 1.00 2.35 C ATOM 337 CG ASP A 22 5.190 0.673 3.277 1.00 2.77 C ATOM 338 OD1 ASP A 22 5.762 0.446 2.190 1.00 3.28 O ATOM 339 OD2 ASP A 22 5.773 0.635 4.380 1.00 3.13 O ATOM 0 H ASP A 22 3.493 4.079 3.452 1.00 2.05 H new ATOM 0 HA ASP A 22 3.730 2.096 1.412 1.00 1.82 H new ATOM 0 HB2 ASP A 22 3.363 1.152 4.278 1.00 2.35 H new ATOM 0 HB3 ASP A 22 3.159 0.163 2.845 1.00 2.35 H new ATOM 344 N VAL A 23 1.375 2.760 1.266 1.00 0.98 N ATOM 345 CA VAL A 23 -0.039 3.003 1.051 1.00 0.77 C ATOM 346 C VAL A 23 -0.639 1.846 0.293 1.00 0.57 C ATOM 347 O VAL A 23 0.075 1.062 -0.332 1.00 0.70 O ATOM 348 CB VAL A 23 -0.275 4.253 0.199 1.00 0.90 C ATOM 349 CG1 VAL A 23 -1.685 4.787 0.401 1.00 1.50 C ATOM 350 CG2 VAL A 23 0.765 5.329 0.480 1.00 1.54 C ATOM 0 H VAL A 23 1.933 2.801 0.413 1.00 0.98 H new ATOM 0 HA VAL A 23 -0.494 3.131 2.033 1.00 0.77 H new ATOM 0 HB VAL A 23 -0.168 3.964 -0.847 1.00 0.90 H new ATOM 0 HG11 VAL A 23 -1.829 5.675 -0.214 1.00 1.50 H new ATOM 0 HG12 VAL A 23 -2.408 4.024 0.112 1.00 1.50 H new ATOM 0 HG13 VAL A 23 -1.829 5.045 1.450 1.00 1.50 H new ATOM 0 HG21 VAL A 23 0.565 6.200 -0.143 1.00 1.54 H new ATOM 0 HG22 VAL A 23 0.717 5.616 1.531 1.00 1.54 H new ATOM 0 HG23 VAL A 23 1.759 4.942 0.254 1.00 1.54 H new ATOM 360 N GLU A 24 -1.950 1.747 0.342 1.00 0.53 N ATOM 361 CA GLU A 24 -2.633 0.695 -0.341 1.00 0.45 C ATOM 362 C GLU A 24 -4.151 0.836 -0.291 1.00 0.44 C ATOM 363 O GLU A 24 -4.730 1.442 0.597 1.00 0.47 O ATOM 364 CB GLU A 24 -2.161 -0.641 0.213 1.00 0.66 C ATOM 365 CG GLU A 24 -2.413 -0.781 1.701 1.00 1.82 C ATOM 366 CD GLU A 24 -1.814 -2.041 2.292 1.00 2.49 C ATOM 367 OE1 GLU A 24 -1.111 -2.764 1.559 1.00 2.95 O ATOM 368 OE2 GLU A 24 -2.037 -2.297 3.494 1.00 3.03 O ATOM 0 H GLU A 24 -2.556 2.389 0.852 1.00 0.53 H new ATOM 0 HA GLU A 24 -2.383 0.754 -1.400 1.00 0.45 H new ATOM 0 HB2 GLU A 24 -2.669 -1.448 -0.315 1.00 0.66 H new ATOM 0 HB3 GLU A 24 -1.095 -0.754 0.017 1.00 0.66 H new ATOM 0 HG2 GLU A 24 -2.000 0.086 2.216 1.00 1.82 H new ATOM 0 HG3 GLU A 24 -3.488 -0.777 1.883 1.00 1.82 H new ATOM 375 N TYR A 25 -4.746 0.250 -1.331 1.00 0.44 N ATOM 376 CA TYR A 25 -6.173 0.264 -1.539 1.00 0.46 C ATOM 377 C TYR A 25 -6.740 -1.132 -1.648 1.00 0.50 C ATOM 378 O TYR A 25 -6.374 -1.923 -2.516 1.00 0.76 O ATOM 379 CB TYR A 25 -6.478 1.116 -2.780 1.00 0.46 C ATOM 380 CG TYR A 25 -5.951 2.495 -2.598 1.00 0.41 C ATOM 381 CD1 TYR A 25 -4.600 2.739 -2.536 1.00 0.42 C ATOM 382 CD2 TYR A 25 -6.822 3.562 -2.542 1.00 0.48 C ATOM 383 CE1 TYR A 25 -4.125 4.030 -2.423 1.00 0.46 C ATOM 384 CE2 TYR A 25 -6.375 4.838 -2.430 1.00 0.56 C ATOM 385 CZ TYR A 25 -4.925 5.018 -2.149 1.00 0.49 C ATOM 386 OH TYR A 25 -4.556 6.375 -2.279 1.00 0.67 O ATOM 0 H TYR A 25 -4.233 -0.252 -2.056 1.00 0.44 H new ATOM 0 HA TYR A 25 -6.662 0.710 -0.673 1.00 0.46 H new ATOM 0 HB2 TYR A 25 -6.028 0.660 -3.662 1.00 0.46 H new ATOM 0 HB3 TYR A 25 -7.554 1.150 -2.952 1.00 0.46 H new ATOM 0 HD1 TYR A 25 -3.904 1.914 -2.576 1.00 0.42 H new ATOM 0 HD2 TYR A 25 -7.885 3.378 -2.588 1.00 0.48 H new ATOM 0 HE1 TYR A 25 -3.072 4.223 -2.564 1.00 0.46 H new ATOM 0 HE2 TYR A 25 -7.040 5.682 -2.540 1.00 0.56 H new ATOM 0 HH TYR A 25 -3.905 6.469 -3.006 1.00 0.67 H new ATOM 396 N LEU A 26 -7.637 -1.415 -0.706 1.00 0.29 N ATOM 397 CA LEU A 26 -8.297 -2.703 -0.590 1.00 0.30 C ATOM 398 C LEU A 26 -8.988 -2.803 0.765 1.00 0.25 C ATOM 399 O LEU A 26 -8.426 -3.340 1.718 1.00 0.35 O ATOM 400 CB LEU A 26 -7.275 -3.822 -0.756 1.00 0.43 C ATOM 401 CG LEU A 26 -7.379 -4.637 -2.043 1.00 0.86 C ATOM 402 CD1 LEU A 26 -6.078 -5.376 -2.302 1.00 1.45 C ATOM 403 CD2 LEU A 26 -8.530 -5.626 -1.958 1.00 1.65 C ATOM 0 H LEU A 26 -7.926 -0.744 0.005 1.00 0.29 H new ATOM 0 HA LEU A 26 -9.049 -2.801 -1.373 1.00 0.30 H new ATOM 0 HB2 LEU A 26 -6.277 -3.386 -0.705 1.00 0.43 H new ATOM 0 HB3 LEU A 26 -7.370 -4.502 0.090 1.00 0.43 H new ATOM 0 HG LEU A 26 -7.569 -3.952 -2.869 1.00 0.86 H new ATOM 0 HD11 LEU A 26 -6.165 -5.954 -3.222 1.00 1.45 H new ATOM 0 HD12 LEU A 26 -5.264 -4.657 -2.400 1.00 1.45 H new ATOM 0 HD13 LEU A 26 -5.870 -6.049 -1.470 1.00 1.45 H new ATOM 0 HD21 LEU A 26 -8.588 -6.197 -2.884 1.00 1.65 H new ATOM 0 HD22 LEU A 26 -8.365 -6.306 -1.122 1.00 1.65 H new ATOM 0 HD23 LEU A 26 -9.464 -5.085 -1.806 1.00 1.65 H new ATOM 415 N VAL A 27 -10.209 -2.274 0.851 1.00 0.22 N ATOM 416 CA VAL A 27 -10.963 -2.311 2.099 1.00 0.23 C ATOM 417 C VAL A 27 -12.454 -2.490 1.824 1.00 0.22 C ATOM 418 O VAL A 27 -13.309 -2.044 2.583 1.00 0.33 O ATOM 419 CB VAL A 27 -10.704 -1.069 2.923 1.00 0.30 C ATOM 420 CG1 VAL A 27 -11.495 -1.079 4.226 1.00 0.39 C ATOM 421 CG2 VAL A 27 -9.220 -0.941 3.207 1.00 0.41 C ATOM 0 H VAL A 27 -10.692 -1.819 0.076 1.00 0.22 H new ATOM 0 HA VAL A 27 -10.623 -3.170 2.678 1.00 0.23 H new ATOM 0 HB VAL A 27 -11.039 -0.207 2.346 1.00 0.30 H new ATOM 0 HG11 VAL A 27 -11.281 -0.170 4.788 1.00 0.39 H new ATOM 0 HG12 VAL A 27 -12.561 -1.126 4.004 1.00 0.39 H new ATOM 0 HG13 VAL A 27 -11.209 -1.948 4.818 1.00 0.39 H new ATOM 0 HG21 VAL A 27 -9.039 -0.045 3.801 1.00 0.41 H new ATOM 0 HG22 VAL A 27 -8.878 -1.817 3.759 1.00 0.41 H new ATOM 0 HG23 VAL A 27 -8.674 -0.869 2.266 1.00 0.41 H new ATOM 431 N ARG A 28 -12.753 -3.146 0.706 1.00 0.17 N ATOM 432 CA ARG A 28 -14.137 -3.388 0.291 1.00 0.23 C ATOM 433 C ARG A 28 -14.578 -4.882 0.318 1.00 0.29 C ATOM 434 O ARG A 28 -15.263 -5.337 1.234 1.00 0.51 O ATOM 435 CB ARG A 28 -14.350 -2.816 -1.122 1.00 0.30 C ATOM 436 CG ARG A 28 -13.077 -2.493 -1.946 1.00 0.32 C ATOM 437 CD ARG A 28 -12.295 -3.756 -2.358 1.00 0.44 C ATOM 438 NE ARG A 28 -10.957 -3.564 -2.901 1.00 0.66 N ATOM 439 CZ ARG A 28 -10.407 -4.386 -3.789 1.00 0.88 C ATOM 440 NH1 ARG A 28 -10.973 -5.553 -4.049 1.00 0.60 N ATOM 441 NH2 ARG A 28 -9.258 -4.076 -4.372 1.00 1.56 N ATOM 0 H ARG A 28 -12.053 -3.522 0.066 1.00 0.17 H new ATOM 0 HA ARG A 28 -14.762 -2.884 1.028 1.00 0.23 H new ATOM 0 HB2 ARG A 28 -14.950 -3.527 -1.689 1.00 0.30 H new ATOM 0 HB3 ARG A 28 -14.938 -1.902 -1.033 1.00 0.30 H new ATOM 0 HG2 ARG A 28 -13.360 -1.939 -2.841 1.00 0.32 H new ATOM 0 HG3 ARG A 28 -12.426 -1.843 -1.361 1.00 0.32 H new ATOM 0 HD2 ARG A 28 -12.215 -4.404 -1.485 1.00 0.44 H new ATOM 0 HD3 ARG A 28 -12.887 -4.292 -3.100 1.00 0.44 H new ATOM 0 HE ARG A 28 -10.416 -2.760 -2.584 1.00 0.66 H new ATOM 0 HH11 ARG A 28 -11.831 -5.822 -3.568 1.00 0.60 H new ATOM 0 HH12 ARG A 28 -10.551 -6.184 -4.730 1.00 0.60 H new ATOM 0 HH21 ARG A 28 -8.788 -3.201 -4.140 1.00 1.56 H new ATOM 0 HH22 ARG A 28 -8.843 -4.713 -5.052 1.00 1.56 H new ATOM 455 N TRP A 29 -14.199 -5.589 -0.746 1.00 0.30 N ATOM 456 CA TRP A 29 -14.506 -6.971 -1.024 1.00 0.36 C ATOM 457 C TRP A 29 -14.864 -7.874 0.175 1.00 0.37 C ATOM 458 O TRP A 29 -16.014 -8.282 0.330 1.00 0.52 O ATOM 459 CB TRP A 29 -13.378 -7.583 -1.931 1.00 0.44 C ATOM 460 CG TRP A 29 -12.018 -7.880 -1.298 1.00 0.43 C ATOM 461 CD1 TRP A 29 -11.250 -9.001 -1.482 1.00 0.58 C ATOM 462 CD2 TRP A 29 -11.264 -7.049 -0.403 1.00 0.37 C ATOM 463 NE1 TRP A 29 -10.083 -8.909 -0.741 1.00 0.60 N ATOM 464 CE2 TRP A 29 -10.072 -7.719 -0.078 1.00 0.45 C ATOM 465 CE3 TRP A 29 -11.491 -5.817 0.159 1.00 0.42 C ATOM 466 CZ2 TRP A 29 -9.118 -7.167 0.785 1.00 0.45 C ATOM 467 CZ3 TRP A 29 -10.575 -5.281 0.996 1.00 0.47 C ATOM 468 CH2 TRP A 29 -9.400 -5.935 1.311 1.00 0.44 C ATOM 0 H TRP A 29 -13.629 -5.171 -1.482 1.00 0.30 H new ATOM 0 HA TRP A 29 -15.456 -6.948 -1.558 1.00 0.36 H new ATOM 0 HB2 TRP A 29 -13.759 -8.514 -2.352 1.00 0.44 H new ATOM 0 HB3 TRP A 29 -13.214 -6.900 -2.764 1.00 0.44 H new ATOM 0 HD1 TRP A 29 -11.516 -9.836 -2.114 1.00 0.58 H new ATOM 0 HE1 TRP A 29 -9.351 -9.618 -0.699 1.00 0.60 H new ATOM 0 HE3 TRP A 29 -12.399 -5.278 -0.067 1.00 0.42 H new ATOM 0 HZ2 TRP A 29 -8.203 -7.688 1.024 1.00 0.45 H new ATOM 0 HZ3 TRP A 29 -10.768 -4.312 1.432 1.00 0.47 H new ATOM 0 HH2 TRP A 29 -8.694 -5.468 1.982 1.00 0.44 H new ATOM 479 N LYS A 30 -13.868 -8.247 0.948 1.00 0.35 N ATOM 480 CA LYS A 30 -14.050 -9.181 2.057 1.00 0.43 C ATOM 481 C LYS A 30 -14.165 -8.472 3.400 1.00 0.45 C ATOM 482 O LYS A 30 -15.117 -8.679 4.153 1.00 0.84 O ATOM 483 CB LYS A 30 -12.899 -10.189 2.083 1.00 0.52 C ATOM 484 CG LYS A 30 -13.008 -11.210 3.202 1.00 1.24 C ATOM 485 CD LYS A 30 -11.888 -12.236 3.132 1.00 1.88 C ATOM 486 CE LYS A 30 -12.014 -13.277 4.233 1.00 2.53 C ATOM 487 NZ LYS A 30 -13.282 -14.055 4.127 1.00 3.39 N ATOM 0 H LYS A 30 -12.909 -7.918 0.833 1.00 0.35 H new ATOM 0 HA LYS A 30 -14.992 -9.705 1.893 1.00 0.43 H new ATOM 0 HB2 LYS A 30 -12.864 -10.712 1.127 1.00 0.52 H new ATOM 0 HB3 LYS A 30 -11.957 -9.650 2.185 1.00 0.52 H new ATOM 0 HG2 LYS A 30 -12.976 -10.700 4.165 1.00 1.24 H new ATOM 0 HG3 LYS A 30 -13.971 -11.717 3.141 1.00 1.24 H new ATOM 0 HD2 LYS A 30 -11.906 -12.729 2.160 1.00 1.88 H new ATOM 0 HD3 LYS A 30 -10.926 -11.731 3.216 1.00 1.88 H new ATOM 0 HE2 LYS A 30 -11.165 -13.959 4.185 1.00 2.53 H new ATOM 0 HE3 LYS A 30 -11.972 -12.784 5.204 1.00 2.53 H new ATOM 0 HZ1 LYS A 30 -13.231 -14.888 4.748 1.00 3.39 H new ATOM 0 HZ2 LYS A 30 -14.082 -13.456 4.415 1.00 3.39 H new ATOM 0 HZ3 LYS A 30 -13.418 -14.365 3.144 1.00 3.39 H new ATOM 501 N ASP A 31 -13.158 -7.648 3.680 1.00 0.56 N ATOM 502 CA ASP A 31 -13.050 -6.875 4.919 1.00 0.58 C ATOM 503 C ASP A 31 -14.411 -6.541 5.536 1.00 0.89 C ATOM 504 O ASP A 31 -15.353 -6.173 4.834 1.00 1.45 O ATOM 505 CB ASP A 31 -12.306 -5.584 4.604 1.00 0.73 C ATOM 506 CG ASP A 31 -13.058 -4.769 3.582 1.00 1.49 C ATOM 507 OD1 ASP A 31 -12.859 -5.019 2.376 1.00 2.14 O ATOM 508 OD2 ASP A 31 -13.882 -3.921 3.985 1.00 2.01 O ATOM 0 H ASP A 31 -12.378 -7.495 3.041 1.00 0.56 H new ATOM 0 HA ASP A 31 -12.516 -7.481 5.651 1.00 0.58 H new ATOM 0 HB2 ASP A 31 -12.176 -5.002 5.516 1.00 0.73 H new ATOM 0 HB3 ASP A 31 -11.309 -5.816 4.229 1.00 0.73 H new ATOM 513 N GLY A 32 -14.490 -6.662 6.855 1.00 1.01 N ATOM 514 CA GLY A 32 -15.718 -6.365 7.570 1.00 1.34 C ATOM 515 C GLY A 32 -15.434 -5.978 9.004 1.00 1.55 C ATOM 516 O GLY A 32 -15.812 -4.897 9.452 1.00 1.78 O ATOM 0 H GLY A 32 -13.717 -6.964 7.448 1.00 1.01 H new ATOM 0 HA2 GLY A 32 -16.247 -5.554 7.069 1.00 1.34 H new ATOM 0 HA3 GLY A 32 -16.374 -7.235 7.548 1.00 1.34 H new ATOM 520 N GLY A 33 -14.724 -6.849 9.713 1.00 1.72 N ATOM 521 CA GLY A 33 -14.354 -6.558 11.083 1.00 2.06 C ATOM 522 C GLY A 33 -13.018 -5.849 11.127 1.00 1.90 C ATOM 523 O GLY A 33 -12.763 -5.011 11.994 1.00 2.08 O ATOM 0 H GLY A 33 -14.399 -7.750 9.363 1.00 1.72 H new ATOM 0 HA2 GLY A 33 -15.119 -5.937 11.549 1.00 2.06 H new ATOM 0 HA3 GLY A 33 -14.301 -7.483 11.657 1.00 2.06 H new ATOM 527 N ASP A 34 -12.165 -6.205 10.170 1.00 1.71 N ATOM 528 CA ASP A 34 -10.835 -5.630 10.047 1.00 1.59 C ATOM 529 C ASP A 34 -10.542 -5.300 8.587 1.00 1.24 C ATOM 530 O ASP A 34 -11.287 -5.692 7.689 1.00 1.42 O ATOM 531 CB ASP A 34 -9.784 -6.603 10.579 1.00 1.74 C ATOM 532 CG ASP A 34 -10.025 -6.967 12.032 1.00 2.18 C ATOM 533 OD1 ASP A 34 -9.958 -6.061 12.889 1.00 2.53 O ATOM 534 OD2 ASP A 34 -10.274 -8.157 12.311 1.00 2.74 O ATOM 0 H ASP A 34 -12.380 -6.903 9.458 1.00 1.71 H new ATOM 0 HA ASP A 34 -10.796 -4.714 10.636 1.00 1.59 H new ATOM 0 HB2 ASP A 34 -9.790 -7.509 9.973 1.00 1.74 H new ATOM 0 HB3 ASP A 34 -8.794 -6.158 10.477 1.00 1.74 H new ATOM 539 N CYS A 35 -9.453 -4.582 8.353 1.00 1.02 N ATOM 540 CA CYS A 35 -9.066 -4.213 6.996 1.00 0.90 C ATOM 541 C CYS A 35 -8.094 -5.237 6.410 1.00 0.76 C ATOM 542 O CYS A 35 -7.240 -5.770 7.120 1.00 0.96 O ATOM 543 CB CYS A 35 -8.434 -2.823 6.981 1.00 1.24 C ATOM 544 SG CYS A 35 -9.522 -1.507 7.579 1.00 1.85 S ATOM 0 H CYS A 35 -8.823 -4.244 9.081 1.00 1.02 H new ATOM 0 HA CYS A 35 -9.965 -4.199 6.380 1.00 0.90 H new ATOM 0 HB2 CYS A 35 -7.532 -2.840 7.593 1.00 1.24 H new ATOM 0 HB3 CYS A 35 -8.124 -2.588 5.963 1.00 1.24 H new ATOM 0 HG CYS A 35 -8.942 -0.355 7.413 1.00 1.85 H new ATOM 550 N GLU A 36 -8.222 -5.511 5.110 1.00 0.54 N ATOM 551 CA GLU A 36 -7.344 -6.472 4.448 1.00 0.50 C ATOM 552 C GLU A 36 -6.687 -5.874 3.213 1.00 0.41 C ATOM 553 O GLU A 36 -6.623 -6.514 2.164 1.00 0.54 O ATOM 554 CB GLU A 36 -8.090 -7.744 4.023 1.00 0.53 C ATOM 555 CG GLU A 36 -9.462 -7.922 4.652 1.00 0.65 C ATOM 556 CD GLU A 36 -9.915 -9.369 4.668 1.00 1.34 C ATOM 557 OE1 GLU A 36 -9.169 -10.219 5.199 1.00 2.09 O ATOM 558 OE2 GLU A 36 -11.022 -9.650 4.163 1.00 1.76 O ATOM 0 H GLU A 36 -8.920 -5.084 4.501 1.00 0.54 H new ATOM 0 HA GLU A 36 -6.584 -6.730 5.185 1.00 0.50 H new ATOM 0 HB2 GLU A 36 -8.202 -7.737 2.939 1.00 0.53 H new ATOM 0 HB3 GLU A 36 -7.476 -8.609 4.275 1.00 0.53 H new ATOM 0 HG2 GLU A 36 -9.441 -7.541 5.673 1.00 0.65 H new ATOM 0 HG3 GLU A 36 -10.189 -7.324 4.103 1.00 0.65 H new ATOM 565 N TRP A 37 -6.163 -4.666 3.330 1.00 0.43 N ATOM 566 CA TRP A 37 -5.487 -4.059 2.197 1.00 0.45 C ATOM 567 C TRP A 37 -4.426 -5.011 1.660 1.00 0.52 C ATOM 568 O TRP A 37 -4.163 -6.060 2.247 1.00 0.93 O ATOM 569 CB TRP A 37 -4.744 -2.793 2.587 1.00 0.82 C ATOM 570 CG TRP A 37 -5.573 -1.603 2.967 1.00 0.51 C ATOM 571 CD1 TRP A 37 -6.088 -0.660 2.127 1.00 0.78 C ATOM 572 CD2 TRP A 37 -5.909 -1.182 4.297 1.00 0.85 C ATOM 573 NE1 TRP A 37 -6.749 0.302 2.851 1.00 1.38 N ATOM 574 CE2 TRP A 37 -6.650 0.000 4.184 1.00 1.36 C ATOM 575 CE3 TRP A 37 -5.667 -1.699 5.569 1.00 1.05 C ATOM 576 CZ2 TRP A 37 -7.147 0.673 5.294 1.00 1.88 C ATOM 577 CZ3 TRP A 37 -6.159 -1.028 6.670 1.00 1.44 C ATOM 578 CH2 TRP A 37 -6.893 0.147 6.527 1.00 1.83 C ATOM 0 H TRP A 37 -6.190 -4.098 4.176 1.00 0.43 H new ATOM 0 HA TRP A 37 -6.260 -3.834 1.462 1.00 0.45 H new ATOM 0 HB2 TRP A 37 -4.089 -3.030 3.425 1.00 0.82 H new ATOM 0 HB3 TRP A 37 -4.103 -2.506 1.753 1.00 0.82 H new ATOM 0 HD1 TRP A 37 -5.990 -0.668 1.051 1.00 0.78 H new ATOM 0 HE1 TRP A 37 -7.234 1.110 2.460 1.00 1.38 H new ATOM 0 HE3 TRP A 37 -5.103 -2.612 5.691 1.00 1.05 H new ATOM 0 HZ2 TRP A 37 -7.717 1.584 5.184 1.00 1.88 H new ATOM 0 HZ3 TRP A 37 -5.972 -1.420 7.659 1.00 1.44 H new ATOM 0 HH2 TRP A 37 -7.267 0.650 7.406 1.00 1.83 H new ATOM 589 N VAL A 38 -3.781 -4.609 0.576 1.00 0.44 N ATOM 590 CA VAL A 38 -2.707 -5.392 0.008 1.00 0.55 C ATOM 591 C VAL A 38 -1.567 -4.475 -0.421 1.00 0.56 C ATOM 592 O VAL A 38 -0.427 -4.607 0.024 1.00 1.64 O ATOM 593 CB VAL A 38 -3.175 -6.223 -1.204 1.00 0.99 C ATOM 594 CG1 VAL A 38 -2.016 -7.019 -1.784 1.00 1.83 C ATOM 595 CG2 VAL A 38 -4.312 -7.149 -0.804 1.00 1.37 C ATOM 0 H VAL A 38 -3.986 -3.744 0.076 1.00 0.44 H new ATOM 0 HA VAL A 38 -2.365 -6.083 0.779 1.00 0.55 H new ATOM 0 HB VAL A 38 -3.540 -5.540 -1.972 1.00 0.99 H new ATOM 0 HG11 VAL A 38 -2.365 -7.599 -2.638 1.00 1.83 H new ATOM 0 HG12 VAL A 38 -1.230 -6.336 -2.106 1.00 1.83 H new ATOM 0 HG13 VAL A 38 -1.621 -7.693 -1.024 1.00 1.83 H new ATOM 0 HG21 VAL A 38 -4.631 -7.729 -1.670 1.00 1.37 H new ATOM 0 HG22 VAL A 38 -3.972 -7.826 -0.020 1.00 1.37 H new ATOM 0 HG23 VAL A 38 -5.150 -6.558 -0.434 1.00 1.37 H new ATOM 605 N LYS A 39 -1.910 -3.557 -1.315 1.00 0.48 N ATOM 606 CA LYS A 39 -0.956 -2.602 -1.861 1.00 0.37 C ATOM 607 C LYS A 39 -1.672 -1.475 -2.586 1.00 0.42 C ATOM 608 O LYS A 39 -2.825 -1.625 -2.986 1.00 1.01 O ATOM 609 CB LYS A 39 0.034 -3.311 -2.789 1.00 0.93 C ATOM 610 CG LYS A 39 1.389 -2.628 -2.885 1.00 1.70 C ATOM 611 CD LYS A 39 2.369 -3.456 -3.700 1.00 2.26 C ATOM 612 CE LYS A 39 3.789 -2.926 -3.584 1.00 2.93 C ATOM 613 NZ LYS A 39 4.283 -2.976 -2.179 1.00 3.46 N ATOM 0 H LYS A 39 -2.856 -3.454 -1.681 1.00 0.48 H new ATOM 0 HA LYS A 39 -0.397 -2.162 -1.035 1.00 0.37 H new ATOM 0 HB2 LYS A 39 0.178 -4.333 -2.438 1.00 0.93 H new ATOM 0 HB3 LYS A 39 -0.401 -3.375 -3.787 1.00 0.93 H new ATOM 0 HG2 LYS A 39 1.272 -1.646 -3.342 1.00 1.70 H new ATOM 0 HG3 LYS A 39 1.790 -2.468 -1.884 1.00 1.70 H new ATOM 0 HD2 LYS A 39 2.339 -4.492 -3.362 1.00 2.26 H new ATOM 0 HD3 LYS A 39 2.064 -3.453 -4.747 1.00 2.26 H new ATOM 0 HE2 LYS A 39 4.449 -3.512 -4.223 1.00 2.93 H new ATOM 0 HE3 LYS A 39 3.825 -1.898 -3.946 1.00 2.93 H new ATOM 0 HZ1 LYS A 39 5.323 -2.955 -2.176 1.00 3.46 H new ATOM 0 HZ2 LYS A 39 3.919 -2.156 -1.654 1.00 3.46 H new ATOM 0 HZ3 LYS A 39 3.953 -3.852 -1.726 1.00 3.46 H new ATOM 627 N GLY A 40 -0.993 -0.353 -2.765 1.00 0.34 N ATOM 628 CA GLY A 40 -1.609 0.757 -3.459 1.00 0.25 C ATOM 629 C GLY A 40 -0.971 0.994 -4.795 1.00 0.40 C ATOM 630 O GLY A 40 -1.633 0.974 -5.831 1.00 0.49 O ATOM 0 H GLY A 40 -0.038 -0.192 -2.446 1.00 0.34 H new ATOM 0 HA2 GLY A 40 -2.672 0.558 -3.593 1.00 0.25 H new ATOM 0 HA3 GLY A 40 -1.527 1.658 -2.851 1.00 0.25 H new ATOM 634 N VAL A 41 0.335 1.198 -4.766 1.00 0.54 N ATOM 635 CA VAL A 41 1.105 1.435 -5.989 1.00 0.73 C ATOM 636 C VAL A 41 0.675 0.474 -7.092 1.00 0.78 C ATOM 637 O VAL A 41 0.599 0.844 -8.263 1.00 0.95 O ATOM 638 CB VAL A 41 2.616 1.279 -5.747 1.00 0.90 C ATOM 639 CG1 VAL A 41 2.949 -0.150 -5.352 1.00 1.46 C ATOM 640 CG2 VAL A 41 3.398 1.693 -6.983 1.00 1.53 C ATOM 0 H VAL A 41 0.891 1.205 -3.911 1.00 0.54 H new ATOM 0 HA VAL A 41 0.905 2.461 -6.298 1.00 0.73 H new ATOM 0 HB VAL A 41 2.904 1.935 -4.925 1.00 0.90 H new ATOM 0 HG11 VAL A 41 4.022 -0.241 -5.185 1.00 1.46 H new ATOM 0 HG12 VAL A 41 2.416 -0.408 -4.437 1.00 1.46 H new ATOM 0 HG13 VAL A 41 2.648 -0.828 -6.151 1.00 1.46 H new ATOM 0 HG21 VAL A 41 4.465 1.576 -6.794 1.00 1.53 H new ATOM 0 HG22 VAL A 41 3.108 1.064 -7.825 1.00 1.53 H new ATOM 0 HG23 VAL A 41 3.183 2.736 -7.217 1.00 1.53 H new ATOM 650 N HIS A 42 0.374 -0.755 -6.697 1.00 0.68 N ATOM 651 CA HIS A 42 -0.073 -1.770 -7.624 1.00 0.76 C ATOM 652 C HIS A 42 -1.591 -1.669 -7.810 1.00 0.71 C ATOM 653 O HIS A 42 -2.105 -1.825 -8.918 1.00 0.84 O ATOM 654 CB HIS A 42 0.359 -3.147 -7.092 1.00 0.78 C ATOM 655 CG HIS A 42 -0.560 -4.279 -7.424 1.00 1.62 C ATOM 656 ND1 HIS A 42 -0.676 -4.834 -8.681 1.00 2.42 N ATOM 657 CD2 HIS A 42 -1.428 -4.942 -6.636 1.00 2.23 C ATOM 658 CE1 HIS A 42 -1.580 -5.797 -8.649 1.00 3.43 C ATOM 659 NE2 HIS A 42 -2.050 -5.884 -7.416 1.00 3.33 N ATOM 0 H HIS A 42 0.434 -1.070 -5.729 1.00 0.68 H new ATOM 0 HA HIS A 42 0.380 -1.626 -8.605 1.00 0.76 H new ATOM 0 HB2 HIS A 42 1.349 -3.376 -7.487 1.00 0.78 H new ATOM 0 HB3 HIS A 42 0.455 -3.085 -6.008 1.00 0.78 H new ATOM 0 HD2 HIS A 42 -1.602 -4.765 -5.585 1.00 2.23 H new ATOM 0 HE1 HIS A 42 -1.883 -6.408 -9.486 1.00 3.43 H new ATOM 0 HE2 HIS A 42 -2.759 -6.544 -7.097 1.00 3.33 H new ATOM 668 N VAL A 43 -2.294 -1.411 -6.711 1.00 0.57 N ATOM 669 CA VAL A 43 -3.748 -1.291 -6.738 1.00 0.58 C ATOM 670 C VAL A 43 -4.192 0.141 -7.027 1.00 0.56 C ATOM 671 O VAL A 43 -5.158 0.627 -6.439 1.00 0.55 O ATOM 672 CB VAL A 43 -4.369 -1.736 -5.399 1.00 0.53 C ATOM 673 CG1 VAL A 43 -5.886 -1.779 -5.502 1.00 0.62 C ATOM 674 CG2 VAL A 43 -3.819 -3.090 -4.982 1.00 0.56 C ATOM 0 H VAL A 43 -1.879 -1.281 -5.788 1.00 0.57 H new ATOM 0 HA VAL A 43 -4.096 -1.942 -7.540 1.00 0.58 H new ATOM 0 HB VAL A 43 -4.100 -1.007 -4.634 1.00 0.53 H new ATOM 0 HG11 VAL A 43 -6.307 -2.095 -4.547 1.00 0.62 H new ATOM 0 HG12 VAL A 43 -6.262 -0.787 -5.754 1.00 0.62 H new ATOM 0 HG13 VAL A 43 -6.178 -2.485 -6.279 1.00 0.62 H new ATOM 0 HG21 VAL A 43 -4.268 -3.389 -4.035 1.00 0.56 H new ATOM 0 HG22 VAL A 43 -4.057 -3.830 -5.746 1.00 0.56 H new ATOM 0 HG23 VAL A 43 -2.737 -3.023 -4.866 1.00 0.56 H new ATOM 684 N ALA A 44 -3.495 0.818 -7.932 1.00 0.62 N ATOM 685 CA ALA A 44 -3.850 2.189 -8.280 1.00 0.63 C ATOM 686 C ALA A 44 -3.841 3.086 -7.047 1.00 0.50 C ATOM 687 O ALA A 44 -4.855 3.689 -6.694 1.00 0.51 O ATOM 688 CB ALA A 44 -5.215 2.212 -8.949 1.00 0.75 C ATOM 0 H ALA A 44 -2.689 0.445 -8.434 1.00 0.62 H new ATOM 0 HA ALA A 44 -3.106 2.575 -8.977 1.00 0.63 H new ATOM 0 HB1 ALA A 44 -5.476 3.238 -9.207 1.00 0.75 H new ATOM 0 HB2 ALA A 44 -5.187 1.606 -9.854 1.00 0.75 H new ATOM 0 HB3 ALA A 44 -5.962 1.808 -8.265 1.00 0.75 H new ATOM 694 N GLU A 45 -2.688 3.162 -6.391 1.00 0.46 N ATOM 695 CA GLU A 45 -2.536 3.973 -5.190 1.00 0.37 C ATOM 696 C GLU A 45 -2.963 5.416 -5.446 1.00 0.35 C ATOM 697 O GLU A 45 -3.745 5.987 -4.685 1.00 0.39 O ATOM 698 CB GLU A 45 -1.074 3.899 -4.688 1.00 0.48 C ATOM 699 CG GLU A 45 -0.453 5.226 -4.253 1.00 0.57 C ATOM 700 CD GLU A 45 0.916 5.055 -3.621 1.00 0.76 C ATOM 701 OE1 GLU A 45 1.018 4.334 -2.608 1.00 1.21 O ATOM 702 OE2 GLU A 45 1.887 5.643 -4.143 1.00 1.28 O ATOM 0 H GLU A 45 -1.841 2.669 -6.673 1.00 0.46 H new ATOM 0 HA GLU A 45 -3.189 3.576 -4.413 1.00 0.37 H new ATOM 0 HB2 GLU A 45 -1.033 3.207 -3.847 1.00 0.48 H new ATOM 0 HB3 GLU A 45 -0.458 3.474 -5.481 1.00 0.48 H new ATOM 0 HG2 GLU A 45 -0.369 5.884 -5.118 1.00 0.57 H new ATOM 0 HG3 GLU A 45 -1.118 5.717 -3.542 1.00 0.57 H new ATOM 709 N ASP A 46 -2.431 6.004 -6.511 1.00 0.38 N ATOM 710 CA ASP A 46 -2.746 7.382 -6.851 1.00 0.43 C ATOM 711 C ASP A 46 -4.048 7.500 -7.644 1.00 0.45 C ATOM 712 O ASP A 46 -4.263 8.495 -8.338 1.00 0.67 O ATOM 713 CB ASP A 46 -1.600 8.007 -7.648 1.00 0.57 C ATOM 714 CG ASP A 46 -0.356 8.223 -6.808 1.00 1.40 C ATOM 715 OD1 ASP A 46 -0.413 7.967 -5.586 1.00 2.07 O ATOM 716 OD2 ASP A 46 0.679 8.636 -7.372 1.00 2.14 O ATOM 0 H ASP A 46 -1.781 5.548 -7.151 1.00 0.38 H new ATOM 0 HA ASP A 46 -2.879 7.920 -5.912 1.00 0.43 H new ATOM 0 HB2 ASP A 46 -1.356 7.363 -8.493 1.00 0.57 H new ATOM 0 HB3 ASP A 46 -1.927 8.962 -8.059 1.00 0.57 H new ATOM 721 N VAL A 47 -4.920 6.500 -7.546 1.00 0.35 N ATOM 722 CA VAL A 47 -6.184 6.533 -8.264 1.00 0.41 C ATOM 723 C VAL A 47 -7.351 6.569 -7.296 1.00 0.41 C ATOM 724 O VAL A 47 -8.256 7.393 -7.431 1.00 0.51 O ATOM 725 CB VAL A 47 -6.323 5.306 -9.187 1.00 0.50 C ATOM 726 CG1 VAL A 47 -7.669 5.310 -9.898 1.00 0.59 C ATOM 727 CG2 VAL A 47 -5.182 5.273 -10.192 1.00 0.56 C ATOM 0 H VAL A 47 -4.773 5.664 -6.980 1.00 0.35 H new ATOM 0 HA VAL A 47 -6.195 7.438 -8.871 1.00 0.41 H new ATOM 0 HB VAL A 47 -6.272 4.406 -8.574 1.00 0.50 H new ATOM 0 HG11 VAL A 47 -7.742 4.434 -10.543 1.00 0.59 H new ATOM 0 HG12 VAL A 47 -8.471 5.285 -9.160 1.00 0.59 H new ATOM 0 HG13 VAL A 47 -7.759 6.213 -10.501 1.00 0.59 H new ATOM 0 HG21 VAL A 47 -5.291 4.402 -10.838 1.00 0.56 H new ATOM 0 HG22 VAL A 47 -5.204 6.179 -10.798 1.00 0.56 H new ATOM 0 HG23 VAL A 47 -4.232 5.214 -9.662 1.00 0.56 H new ATOM 737 N ALA A 48 -7.325 5.680 -6.316 1.00 0.38 N ATOM 738 CA ALA A 48 -8.382 5.631 -5.330 1.00 0.44 C ATOM 739 C ALA A 48 -8.120 6.617 -4.195 1.00 0.39 C ATOM 740 O ALA A 48 -9.021 6.932 -3.416 1.00 0.46 O ATOM 741 CB ALA A 48 -8.550 4.220 -4.801 1.00 0.52 C ATOM 0 H ALA A 48 -6.587 4.988 -6.186 1.00 0.38 H new ATOM 0 HA ALA A 48 -9.313 5.926 -5.813 1.00 0.44 H new ATOM 0 HB1 ALA A 48 -9.349 4.202 -4.060 1.00 0.52 H new ATOM 0 HB2 ALA A 48 -8.802 3.551 -5.624 1.00 0.52 H new ATOM 0 HB3 ALA A 48 -7.619 3.892 -4.338 1.00 0.52 H new ATOM 747 N LYS A 49 -6.885 7.111 -4.101 1.00 0.35 N ATOM 748 CA LYS A 49 -6.539 8.065 -3.056 1.00 0.41 C ATOM 749 C LYS A 49 -7.479 9.257 -3.121 1.00 0.43 C ATOM 750 O LYS A 49 -8.074 9.654 -2.127 1.00 0.59 O ATOM 751 CB LYS A 49 -5.074 8.530 -3.196 1.00 0.49 C ATOM 752 CG LYS A 49 -4.845 9.627 -4.229 1.00 1.19 C ATOM 753 CD LYS A 49 -3.393 10.075 -4.255 1.00 1.51 C ATOM 754 CE LYS A 49 -3.174 11.187 -5.267 1.00 1.95 C ATOM 755 NZ LYS A 49 -3.573 10.775 -6.641 1.00 2.65 N ATOM 0 H LYS A 49 -6.119 6.868 -4.729 1.00 0.35 H new ATOM 0 HA LYS A 49 -6.645 7.575 -2.088 1.00 0.41 H new ATOM 0 HB2 LYS A 49 -4.727 8.886 -2.226 1.00 0.49 H new ATOM 0 HB3 LYS A 49 -4.458 7.670 -3.459 1.00 0.49 H new ATOM 0 HG2 LYS A 49 -5.132 9.264 -5.216 1.00 1.19 H new ATOM 0 HG3 LYS A 49 -5.486 10.480 -4.004 1.00 1.19 H new ATOM 0 HD2 LYS A 49 -3.099 10.420 -3.264 1.00 1.51 H new ATOM 0 HD3 LYS A 49 -2.753 9.227 -4.500 1.00 1.51 H new ATOM 0 HE2 LYS A 49 -3.747 12.065 -4.971 1.00 1.95 H new ATOM 0 HE3 LYS A 49 -2.123 11.477 -5.266 1.00 1.95 H new ATOM 0 HZ1 LYS A 49 -2.825 11.040 -7.314 1.00 2.65 H new ATOM 0 HZ2 LYS A 49 -3.713 9.745 -6.668 1.00 2.65 H new ATOM 0 HZ3 LYS A 49 -4.459 11.252 -6.903 1.00 2.65 H new ATOM 769 N ASP A 50 -7.607 9.817 -4.309 1.00 0.41 N ATOM 770 CA ASP A 50 -8.468 10.963 -4.524 1.00 0.50 C ATOM 771 C ASP A 50 -9.931 10.586 -4.427 1.00 0.51 C ATOM 772 O ASP A 50 -10.777 11.404 -4.068 1.00 0.68 O ATOM 773 CB ASP A 50 -8.160 11.591 -5.878 1.00 0.58 C ATOM 774 CG ASP A 50 -6.841 12.341 -5.882 1.00 1.27 C ATOM 775 OD1 ASP A 50 -6.171 12.370 -4.828 1.00 1.69 O ATOM 776 OD2 ASP A 50 -6.478 12.897 -6.939 1.00 1.96 O ATOM 0 H ASP A 50 -7.121 9.493 -5.145 1.00 0.41 H new ATOM 0 HA ASP A 50 -8.270 11.692 -3.738 1.00 0.50 H new ATOM 0 HB2 ASP A 50 -8.134 10.811 -6.639 1.00 0.58 H new ATOM 0 HB3 ASP A 50 -8.964 12.275 -6.150 1.00 0.58 H new ATOM 781 N TYR A 51 -10.215 9.345 -4.747 1.00 0.51 N ATOM 782 CA TYR A 51 -11.567 8.840 -4.703 1.00 0.57 C ATOM 783 C TYR A 51 -12.155 8.860 -3.304 1.00 0.52 C ATOM 784 O TYR A 51 -13.231 9.408 -3.071 1.00 0.58 O ATOM 785 CB TYR A 51 -11.564 7.400 -5.198 1.00 0.66 C ATOM 786 CG TYR A 51 -12.753 6.561 -4.740 1.00 0.68 C ATOM 787 CD1 TYR A 51 -14.021 7.111 -4.667 1.00 1.08 C ATOM 788 CD2 TYR A 51 -12.596 5.222 -4.393 1.00 0.72 C ATOM 789 CE1 TYR A 51 -15.102 6.359 -4.253 1.00 1.16 C ATOM 790 CE2 TYR A 51 -13.674 4.457 -3.987 1.00 0.78 C ATOM 791 CZ TYR A 51 -14.914 5.027 -3.894 1.00 0.86 C ATOM 792 OH TYR A 51 -16.002 4.281 -3.505 1.00 0.99 O ATOM 0 H TYR A 51 -9.519 8.660 -5.044 1.00 0.51 H new ATOM 0 HA TYR A 51 -12.179 9.487 -5.332 1.00 0.57 H new ATOM 0 HB2 TYR A 51 -11.540 7.406 -6.288 1.00 0.66 H new ATOM 0 HB3 TYR A 51 -10.646 6.917 -4.862 1.00 0.66 H new ATOM 0 HD1 TYR A 51 -14.167 8.146 -4.939 1.00 1.08 H new ATOM 0 HD2 TYR A 51 -11.615 4.773 -4.442 1.00 0.72 H new ATOM 0 HE1 TYR A 51 -16.087 6.801 -4.208 1.00 1.16 H new ATOM 0 HE2 TYR A 51 -13.537 3.414 -3.744 1.00 0.78 H new ATOM 0 HH TYR A 51 -15.720 3.607 -2.852 1.00 0.99 H new ATOM 802 N GLU A 52 -11.489 8.151 -2.413 1.00 0.49 N ATOM 803 CA GLU A 52 -12.001 7.977 -1.071 1.00 0.58 C ATOM 804 C GLU A 52 -11.370 8.890 -0.041 1.00 0.57 C ATOM 805 O GLU A 52 -12.077 9.480 0.773 1.00 0.66 O ATOM 806 CB GLU A 52 -11.863 6.519 -0.655 1.00 0.78 C ATOM 807 CG GLU A 52 -13.137 5.701 -0.794 1.00 1.39 C ATOM 808 CD GLU A 52 -14.404 6.459 -0.425 1.00 2.19 C ATOM 809 OE1 GLU A 52 -14.436 7.057 0.672 1.00 2.81 O ATOM 810 OE2 GLU A 52 -15.361 6.454 -1.227 1.00 2.76 O ATOM 0 H GLU A 52 -10.598 7.689 -2.594 1.00 0.49 H new ATOM 0 HA GLU A 52 -13.052 8.263 -1.103 1.00 0.58 H new ATOM 0 HB2 GLU A 52 -11.081 6.055 -1.256 1.00 0.78 H new ATOM 0 HB3 GLU A 52 -11.533 6.480 0.383 1.00 0.78 H new ATOM 0 HG2 GLU A 52 -13.222 5.352 -1.823 1.00 1.39 H new ATOM 0 HG3 GLU A 52 -13.059 4.816 -0.163 1.00 1.39 H new ATOM 817 N ASP A 53 -10.049 9.006 -0.056 1.00 0.57 N ATOM 818 CA ASP A 53 -9.354 9.867 0.899 1.00 0.66 C ATOM 819 C ASP A 53 -10.084 11.207 1.011 1.00 0.78 C ATOM 820 O ASP A 53 -10.101 11.841 2.066 1.00 0.99 O ATOM 821 CB ASP A 53 -7.906 10.078 0.465 1.00 0.69 C ATOM 822 CG ASP A 53 -7.021 10.548 1.603 1.00 1.27 C ATOM 823 OD1 ASP A 53 -6.906 9.813 2.607 1.00 2.12 O ATOM 824 OD2 ASP A 53 -6.442 11.649 1.490 1.00 1.61 O ATOM 0 H ASP A 53 -9.438 8.520 -0.713 1.00 0.57 H new ATOM 0 HA ASP A 53 -9.350 9.386 1.877 1.00 0.66 H new ATOM 0 HB2 ASP A 53 -7.511 9.145 0.063 1.00 0.69 H new ATOM 0 HB3 ASP A 53 -7.875 10.811 -0.341 1.00 0.69 H new ATOM 829 N GLY A 54 -10.720 11.600 -0.095 1.00 0.76 N ATOM 830 CA GLY A 54 -11.490 12.824 -0.128 1.00 0.99 C ATOM 831 C GLY A 54 -12.891 12.631 0.431 1.00 1.06 C ATOM 832 O GLY A 54 -13.427 13.521 1.091 1.00 1.27 O ATOM 0 H GLY A 54 -10.711 11.082 -0.974 1.00 0.76 H new ATOM 0 HA2 GLY A 54 -10.973 13.593 0.446 1.00 0.99 H new ATOM 0 HA3 GLY A 54 -11.556 13.183 -1.155 1.00 0.99 H new ATOM 836 N LEU A 55 -13.483 11.455 0.186 1.00 0.96 N ATOM 837 CA LEU A 55 -14.812 11.149 0.688 1.00 1.08 C ATOM 838 C LEU A 55 -14.707 10.646 2.116 1.00 1.17 C ATOM 839 O LEU A 55 -15.076 11.345 3.061 1.00 1.46 O ATOM 840 CB LEU A 55 -15.482 10.111 -0.211 1.00 1.14 C ATOM 841 CG LEU A 55 -15.602 10.520 -1.681 1.00 1.50 C ATOM 842 CD1 LEU A 55 -16.189 9.384 -2.505 1.00 2.32 C ATOM 843 CD2 LEU A 55 -16.455 11.771 -1.816 1.00 2.04 C ATOM 0 H LEU A 55 -13.056 10.705 -0.358 1.00 0.96 H new ATOM 0 HA LEU A 55 -15.426 12.050 0.680 1.00 1.08 H new ATOM 0 HB2 LEU A 55 -14.917 9.181 -0.152 1.00 1.14 H new ATOM 0 HB3 LEU A 55 -16.479 9.904 0.177 1.00 1.14 H new ATOM 0 HG LEU A 55 -14.604 10.740 -2.060 1.00 1.50 H new ATOM 0 HD11 LEU A 55 -16.267 9.693 -3.547 1.00 2.32 H new ATOM 0 HD12 LEU A 55 -15.542 8.510 -2.433 1.00 2.32 H new ATOM 0 HD13 LEU A 55 -17.180 9.134 -2.126 1.00 2.32 H new ATOM 0 HD21 LEU A 55 -16.530 12.048 -2.867 1.00 2.04 H new ATOM 0 HD22 LEU A 55 -17.452 11.576 -1.420 1.00 2.04 H new ATOM 0 HD23 LEU A 55 -15.996 12.587 -1.258 1.00 2.04 H new ATOM 855 N GLU A 56 -14.197 9.435 2.273 1.00 1.14 N ATOM 856 CA GLU A 56 -14.033 8.831 3.592 1.00 1.35 C ATOM 857 C GLU A 56 -12.812 9.400 4.315 1.00 1.40 C ATOM 858 O GLU A 56 -11.946 8.648 4.764 1.00 1.53 O ATOM 859 CB GLU A 56 -13.885 7.321 3.456 1.00 1.50 C ATOM 860 CG GLU A 56 -13.905 6.583 4.787 1.00 2.03 C ATOM 861 CD GLU A 56 -15.110 6.941 5.636 1.00 2.47 C ATOM 862 OE1 GLU A 56 -16.249 6.729 5.171 1.00 2.96 O ATOM 863 OE2 GLU A 56 -14.916 7.434 6.767 1.00 2.88 O ATOM 0 H GLU A 56 -13.887 8.846 1.501 1.00 1.14 H new ATOM 0 HA GLU A 56 -14.920 9.064 4.181 1.00 1.35 H new ATOM 0 HB2 GLU A 56 -14.690 6.941 2.827 1.00 1.50 H new ATOM 0 HB3 GLU A 56 -12.949 7.101 2.943 1.00 1.50 H new ATOM 0 HG2 GLU A 56 -13.902 5.509 4.602 1.00 2.03 H new ATOM 0 HG3 GLU A 56 -12.994 6.814 5.340 1.00 2.03 H new ATOM 870 N TYR A 57 -12.734 10.723 4.422 1.00 1.40 N ATOM 871 CA TYR A 57 -11.608 11.367 5.087 1.00 1.54 C ATOM 872 C TYR A 57 -11.525 10.944 6.550 1.00 1.86 C ATOM 873 O TYR A 57 -12.310 11.474 7.364 1.00 2.28 O ATOM 874 CB TYR A 57 -11.731 12.888 4.987 1.00 1.67 C ATOM 875 CG TYR A 57 -10.610 13.636 5.675 1.00 2.04 C ATOM 876 CD1 TYR A 57 -9.294 13.207 5.564 1.00 2.75 C ATOM 877 CD2 TYR A 57 -10.871 14.769 6.433 1.00 2.29 C ATOM 878 CE1 TYR A 57 -8.268 13.888 6.194 1.00 3.60 C ATOM 879 CE2 TYR A 57 -9.851 15.457 7.063 1.00 3.06 C ATOM 880 CZ TYR A 57 -8.552 15.012 6.940 1.00 3.70 C ATOM 881 OH TYR A 57 -7.533 15.692 7.567 1.00 4.67 O ATOM 882 OXT TYR A 57 -10.676 10.086 6.871 1.00 2.26 O ATOM 0 H TYR A 57 -13.435 11.368 4.058 1.00 1.40 H new ATOM 0 HA TYR A 57 -10.693 11.051 4.586 1.00 1.54 H new ATOM 0 HB2 TYR A 57 -11.754 13.173 3.935 1.00 1.67 H new ATOM 0 HB3 TYR A 57 -12.682 13.196 5.422 1.00 1.67 H new ATOM 0 HD1 TYR A 57 -9.068 12.329 4.977 1.00 2.75 H new ATOM 0 HD2 TYR A 57 -11.888 15.119 6.532 1.00 2.29 H new ATOM 0 HE1 TYR A 57 -7.249 13.541 6.102 1.00 3.60 H new ATOM 0 HE2 TYR A 57 -10.070 16.338 7.648 1.00 3.06 H new ATOM 0 HH TYR A 57 -7.902 16.461 8.050 1.00 4.67 H new