USER MOD reduce.3.24.130724 H: found=0, std=0, add=477, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 474 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 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 HIS : no HD1:sc= -0.143 X(o=-0.14,f=-0.041) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.82) USER MOD Single : A 41 TYR OH : rot 180:sc= -0.243 USER MOD Single : A 44 THR OG1 : rot -168:sc= 0.672 USER MOD Single : A 48 HIS : no HD1:sc= -2.23 K(o=-2.2,f=-2.9!) USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 HIS : no HE2:sc= -3.97! X(o=-4!,f=-4.2) USER MOD Single : A 65 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 GLN : amide:sc= -0.0919 X(o=-0.092,f=-0.53) USER MOD Single : A 70 SER OG : rot 180:sc= 0 USER MOD Single : A 72 THR OG1 : rot 180:sc= 0.00307 USER MOD Single : A 74 HIS : no HD1:sc= -0.548 K(o=-0.55,f=-1.5) USER MOD Single : A 76 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 83 GLN : amide:sc= 0 X(o=0,f=-0.23) USER MOD ----------------------------------------------------------------- ATOM 69 N GLN A 25 5.192 4.551 -9.759 1.00 11.34 N ATOM 70 CA GLN A 25 5.078 5.199 -11.060 1.00 62.11 C ATOM 71 C GLN A 25 4.204 6.446 -10.973 1.00 60.43 C ATOM 72 O GLN A 25 3.441 6.616 -10.022 1.00 25.11 O ATOM 73 CB GLN A 25 4.499 4.226 -12.089 1.00 30.04 C ATOM 74 CG GLN A 25 3.101 3.738 -11.744 1.00 61.33 C ATOM 75 CD GLN A 25 2.897 2.272 -12.075 1.00 11.43 C ATOM 76 OE1 GLN A 25 2.589 1.918 -13.213 1.00 21.20 O ATOM 77 NE2 GLN A 25 3.068 1.411 -11.078 1.00 54.24 N ATOM 0 HA GLN A 25 6.077 5.500 -11.377 1.00 62.11 H new ATOM 0 HB2 GLN A 25 4.475 4.713 -13.064 1.00 30.04 H new ATOM 0 HB3 GLN A 25 5.163 3.366 -12.178 1.00 30.04 H new ATOM 0 HG2 GLN A 25 2.917 3.896 -10.681 1.00 61.33 H new ATOM 0 HG3 GLN A 25 2.368 4.335 -12.286 1.00 61.33 H new ATOM 0 HE21 GLN A 25 3.323 1.749 -10.150 1.00 54.24 H new ATOM 0 HE22 GLN A 25 2.944 0.412 -11.240 1.00 54.24 H new ATOM 86 N ASP A 26 4.320 7.314 -11.972 1.00 3.14 N ATOM 87 CA ASP A 26 3.540 8.546 -12.009 1.00 31.54 C ATOM 88 C ASP A 26 3.776 9.376 -10.751 1.00 54.20 C ATOM 89 O ASP A 26 2.931 10.183 -10.360 1.00 4.41 O ATOM 90 CB ASP A 26 2.051 8.227 -12.153 1.00 31.34 C ATOM 91 CG ASP A 26 1.277 9.357 -12.803 1.00 22.40 C ATOM 92 OD1 ASP A 26 1.801 9.958 -13.764 1.00 54.24 O ATOM 93 OD2 ASP A 26 0.148 9.639 -12.351 1.00 70.12 O ATOM 0 H ASP A 26 4.946 7.187 -12.767 1.00 3.14 H new ATOM 0 HA ASP A 26 3.864 9.127 -12.872 1.00 31.54 H new ATOM 0 HB2 ASP A 26 1.932 7.321 -12.747 1.00 31.34 H new ATOM 0 HB3 ASP A 26 1.630 8.021 -11.169 1.00 31.34 H new ATOM 98 N LEU A 27 4.927 9.172 -10.121 1.00 43.50 N ATOM 99 CA LEU A 27 5.274 9.902 -8.906 1.00 64.13 C ATOM 100 C LEU A 27 6.174 11.092 -9.224 1.00 55.30 C ATOM 101 O LEU A 27 7.277 10.928 -9.744 1.00 62.03 O ATOM 102 CB LEU A 27 5.972 8.973 -7.911 1.00 71.45 C ATOM 103 CG LEU A 27 6.656 9.652 -6.724 1.00 71.35 C ATOM 104 CD1 LEU A 27 5.986 9.249 -5.420 1.00 71.31 C ATOM 105 CD2 LEU A 27 8.138 9.307 -6.694 1.00 33.31 C ATOM 0 H LEU A 27 5.636 8.507 -10.431 1.00 43.50 H new ATOM 0 HA LEU A 27 4.352 10.275 -8.460 1.00 64.13 H new ATOM 0 HB2 LEU A 27 5.236 8.268 -7.525 1.00 71.45 H new ATOM 0 HB3 LEU A 27 6.719 8.391 -8.451 1.00 71.45 H new ATOM 0 HG LEU A 27 6.557 10.731 -6.841 1.00 71.35 H new ATOM 0 HD11 LEU A 27 6.486 9.742 -4.586 1.00 71.31 H new ATOM 0 HD12 LEU A 27 4.938 9.548 -5.442 1.00 71.31 H new ATOM 0 HD13 LEU A 27 6.053 8.168 -5.295 1.00 71.31 H new ATOM 0 HD21 LEU A 27 8.609 9.799 -5.843 1.00 33.31 H new ATOM 0 HD22 LEU A 27 8.259 8.228 -6.602 1.00 33.31 H new ATOM 0 HD23 LEU A 27 8.610 9.647 -7.616 1.00 33.31 H new ATOM 117 N ASP A 28 5.695 12.290 -8.906 1.00 10.01 N ATOM 118 CA ASP A 28 6.457 13.508 -9.154 1.00 52.53 C ATOM 119 C ASP A 28 7.904 13.346 -8.701 1.00 3.32 C ATOM 120 O ASP A 28 8.170 12.855 -7.603 1.00 73.03 O ATOM 121 CB ASP A 28 5.813 14.694 -8.433 1.00 62.21 C ATOM 122 CG ASP A 28 5.936 15.985 -9.218 1.00 10.01 C ATOM 123 OD1 ASP A 28 7.076 16.368 -9.557 1.00 34.32 O ATOM 124 OD2 ASP A 28 4.892 16.612 -9.494 1.00 44.41 O ATOM 0 H ASP A 28 4.783 12.443 -8.476 1.00 10.01 H new ATOM 0 HA ASP A 28 6.451 13.698 -10.227 1.00 52.53 H new ATOM 0 HB2 ASP A 28 4.759 14.479 -8.256 1.00 62.21 H new ATOM 0 HB3 ASP A 28 6.281 14.820 -7.457 1.00 62.21 H new ATOM 129 N ILE A 29 8.836 13.761 -9.553 1.00 12.13 N ATOM 130 CA ILE A 29 10.256 13.662 -9.239 1.00 72.42 C ATOM 131 C ILE A 29 10.593 14.432 -7.967 1.00 43.34 C ATOM 132 O ILE A 29 11.620 14.187 -7.335 1.00 34.55 O ATOM 133 CB ILE A 29 11.126 14.192 -10.394 1.00 12.41 C ATOM 134 CG1 ILE A 29 12.603 13.902 -10.123 1.00 64.33 C ATOM 135 CG2 ILE A 29 10.900 15.685 -10.584 1.00 61.12 C ATOM 136 CD1 ILE A 29 12.912 12.428 -9.976 1.00 43.33 C ATOM 0 H ILE A 29 8.633 14.169 -10.466 1.00 12.13 H new ATOM 0 HA ILE A 29 10.473 12.605 -9.088 1.00 72.42 H new ATOM 0 HB ILE A 29 10.837 13.680 -11.312 1.00 12.41 H new ATOM 0 HG12 ILE A 29 13.201 14.311 -10.938 1.00 64.33 H new ATOM 0 HG13 ILE A 29 12.906 14.421 -9.214 1.00 64.33 H new ATOM 0 HG21 ILE A 29 11.521 16.046 -11.404 1.00 61.12 H new ATOM 0 HG22 ILE A 29 9.851 15.867 -10.817 1.00 61.12 H new ATOM 0 HG23 ILE A 29 11.166 16.213 -9.668 1.00 61.12 H new ATOM 0 HD11 ILE A 29 13.977 12.297 -9.786 1.00 43.33 H new ATOM 0 HD12 ILE A 29 12.341 12.018 -9.143 1.00 43.33 H new ATOM 0 HD13 ILE A 29 12.640 11.906 -10.894 1.00 43.33 H new ATOM 148 N ALA A 30 9.721 15.365 -7.598 1.00 62.41 N ATOM 149 CA ALA A 30 9.924 16.169 -6.400 1.00 25.15 C ATOM 150 C ALA A 30 9.609 15.368 -5.141 1.00 23.31 C ATOM 151 O ALA A 30 10.263 15.530 -4.110 1.00 74.50 O ATOM 152 CB ALA A 30 9.068 17.426 -6.456 1.00 25.52 C ATOM 0 H ALA A 30 8.867 15.582 -8.112 1.00 62.41 H new ATOM 0 HA ALA A 30 10.974 16.459 -6.361 1.00 25.15 H new ATOM 0 HB1 ALA A 30 9.230 18.017 -5.555 1.00 25.52 H new ATOM 0 HB2 ALA A 30 9.344 18.015 -7.331 1.00 25.52 H new ATOM 0 HB3 ALA A 30 8.016 17.147 -6.523 1.00 25.52 H new ATOM 158 N VAL A 31 8.604 14.503 -5.231 1.00 55.34 N ATOM 159 CA VAL A 31 8.202 13.676 -4.100 1.00 11.53 C ATOM 160 C VAL A 31 9.203 12.553 -3.857 1.00 64.23 C ATOM 161 O VAL A 31 9.317 12.038 -2.745 1.00 15.01 O ATOM 162 CB VAL A 31 6.805 13.066 -4.319 1.00 31.25 C ATOM 163 CG1 VAL A 31 6.463 12.098 -3.196 1.00 1.11 C ATOM 164 CG2 VAL A 31 5.756 14.162 -4.427 1.00 13.04 C ATOM 0 H VAL A 31 8.053 14.357 -6.077 1.00 55.34 H new ATOM 0 HA VAL A 31 8.173 14.327 -3.226 1.00 11.53 H new ATOM 0 HB VAL A 31 6.814 12.510 -5.256 1.00 31.25 H new ATOM 0 HG11 VAL A 31 5.472 11.677 -3.368 1.00 1.11 H new ATOM 0 HG12 VAL A 31 7.199 11.295 -3.171 1.00 1.11 H new ATOM 0 HG13 VAL A 31 6.472 12.628 -2.244 1.00 1.11 H new ATOM 0 HG21 VAL A 31 4.775 13.713 -4.582 1.00 13.04 H new ATOM 0 HG22 VAL A 31 5.746 14.748 -3.508 1.00 13.04 H new ATOM 0 HG23 VAL A 31 5.994 14.812 -5.269 1.00 13.04 H new ATOM 174 N TRP A 32 9.928 12.178 -4.905 1.00 70.21 N ATOM 175 CA TRP A 32 10.921 11.115 -4.806 1.00 24.50 C ATOM 176 C TRP A 32 12.150 11.588 -4.038 1.00 24.35 C ATOM 177 O TRP A 32 12.572 10.953 -3.070 1.00 22.02 O ATOM 178 CB TRP A 32 11.329 10.638 -6.201 1.00 22.21 C ATOM 179 CG TRP A 32 12.155 9.387 -6.183 1.00 72.04 C ATOM 180 CD1 TRP A 32 11.794 8.174 -5.671 1.00 74.31 C ATOM 181 CD2 TRP A 32 13.481 9.228 -6.699 1.00 52.25 C ATOM 182 NE1 TRP A 32 12.815 7.270 -5.838 1.00 4.14 N ATOM 183 CE2 TRP A 32 13.861 7.892 -6.467 1.00 22.03 C ATOM 184 CE3 TRP A 32 14.383 10.084 -7.337 1.00 70.24 C ATOM 185 CZ2 TRP A 32 15.104 7.395 -6.849 1.00 24.04 C ATOM 186 CZ3 TRP A 32 15.617 9.589 -7.716 1.00 14.05 C ATOM 187 CH2 TRP A 32 15.968 8.255 -7.471 1.00 60.21 C ATOM 0 H TRP A 32 9.847 12.594 -5.833 1.00 70.21 H new ATOM 0 HA TRP A 32 10.473 10.283 -4.262 1.00 24.50 H new ATOM 0 HB2 TRP A 32 10.432 10.464 -6.795 1.00 22.21 H new ATOM 0 HB3 TRP A 32 11.891 11.429 -6.698 1.00 22.21 H new ATOM 0 HD1 TRP A 32 10.845 7.957 -5.203 1.00 74.31 H new ATOM 0 HE1 TRP A 32 12.797 6.294 -5.542 1.00 4.14 H new ATOM 0 HE3 TRP A 32 14.121 11.114 -7.530 1.00 70.24 H new ATOM 0 HZ2 TRP A 32 15.377 6.367 -6.661 1.00 24.04 H new ATOM 0 HZ3 TRP A 32 16.322 10.242 -8.209 1.00 14.05 H new ATOM 0 HH2 TRP A 32 16.940 7.898 -7.779 1.00 60.21 H new ATOM 198 N LEU A 33 12.721 12.705 -4.473 1.00 41.33 N ATOM 199 CA LEU A 33 13.903 13.264 -3.825 1.00 73.13 C ATOM 200 C LEU A 33 13.537 13.917 -2.496 1.00 24.41 C ATOM 201 O LEU A 33 14.389 14.095 -1.626 1.00 22.41 O ATOM 202 CB LEU A 33 14.575 14.288 -4.742 1.00 31.14 C ATOM 203 CG LEU A 33 15.357 13.718 -5.925 1.00 61.13 C ATOM 204 CD1 LEU A 33 14.790 14.235 -7.238 1.00 62.04 C ATOM 205 CD2 LEU A 33 16.834 14.066 -5.806 1.00 73.20 C ATOM 0 H LEU A 33 12.385 13.242 -5.272 1.00 41.33 H new ATOM 0 HA LEU A 33 14.600 12.449 -3.629 1.00 73.13 H new ATOM 0 HB2 LEU A 33 13.807 14.958 -5.129 1.00 31.14 H new ATOM 0 HB3 LEU A 33 15.254 14.893 -4.141 1.00 31.14 H new ATOM 0 HG LEU A 33 15.258 12.633 -5.912 1.00 61.13 H new ATOM 0 HD11 LEU A 33 15.359 13.819 -8.069 1.00 62.04 H new ATOM 0 HD12 LEU A 33 13.746 13.935 -7.327 1.00 62.04 H new ATOM 0 HD13 LEU A 33 14.858 15.323 -7.260 1.00 62.04 H new ATOM 0 HD21 LEU A 33 17.375 13.652 -6.657 1.00 73.20 H new ATOM 0 HD22 LEU A 33 16.953 15.149 -5.793 1.00 73.20 H new ATOM 0 HD23 LEU A 33 17.234 13.646 -4.883 1.00 73.20 H new ATOM 217 N ALA A 34 12.265 14.269 -2.346 1.00 11.33 N ATOM 218 CA ALA A 34 11.786 14.898 -1.121 1.00 30.00 C ATOM 219 C ALA A 34 11.997 13.986 0.083 1.00 2.30 C ATOM 220 O ALA A 34 12.037 14.446 1.225 1.00 52.43 O ATOM 221 CB ALA A 34 10.316 15.265 -1.256 1.00 75.22 C ATOM 0 H ALA A 34 11.547 14.129 -3.057 1.00 11.33 H new ATOM 0 HA ALA A 34 12.363 15.809 -0.960 1.00 30.00 H new ATOM 0 HB1 ALA A 34 9.972 15.734 -0.334 1.00 75.22 H new ATOM 0 HB2 ALA A 34 10.189 15.960 -2.086 1.00 75.22 H new ATOM 0 HB3 ALA A 34 9.732 14.364 -1.445 1.00 75.22 H new ATOM 227 N THR A 35 12.132 12.690 -0.179 1.00 31.25 N ATOM 228 CA THR A 35 12.337 11.713 0.884 1.00 42.14 C ATOM 229 C THR A 35 13.697 11.899 1.546 1.00 24.01 C ATOM 230 O THR A 35 13.894 11.519 2.701 1.00 40.25 O ATOM 231 CB THR A 35 12.231 10.272 0.350 1.00 44.12 C ATOM 232 OG1 THR A 35 12.156 9.349 1.442 1.00 13.42 O ATOM 233 CG2 THR A 35 13.427 9.931 -0.527 1.00 72.20 C ATOM 0 H THR A 35 12.103 12.292 -1.118 1.00 31.25 H new ATOM 0 HA THR A 35 11.551 11.878 1.621 1.00 42.14 H new ATOM 0 HB THR A 35 11.325 10.197 -0.252 1.00 44.12 H new ATOM 0 HG1 THR A 35 12.087 8.435 1.094 1.00 13.42 H new ATOM 0 HG21 THR A 35 13.330 8.909 -0.893 1.00 72.20 H new ATOM 0 HG22 THR A 35 13.465 10.617 -1.373 1.00 72.20 H new ATOM 0 HG23 THR A 35 14.343 10.023 0.056 1.00 72.20 H new ATOM 241 N VAL A 36 14.634 12.486 0.809 1.00 44.53 N ATOM 242 CA VAL A 36 15.977 12.725 1.326 1.00 73.42 C ATOM 243 C VAL A 36 16.264 14.217 1.442 1.00 11.34 C ATOM 244 O VAL A 36 17.414 14.629 1.595 1.00 4.11 O ATOM 245 CB VAL A 36 17.047 12.076 0.429 1.00 62.55 C ATOM 246 CG1 VAL A 36 16.972 10.559 0.519 1.00 1.00 C ATOM 247 CG2 VAL A 36 16.888 12.540 -1.011 1.00 43.52 C ATOM 0 H VAL A 36 14.488 12.805 -0.149 1.00 44.53 H new ATOM 0 HA VAL A 36 16.020 12.272 2.316 1.00 73.42 H new ATOM 0 HB VAL A 36 18.030 12.389 0.782 1.00 62.55 H new ATOM 0 HG11 VAL A 36 17.736 10.118 -0.122 1.00 1.00 H new ATOM 0 HG12 VAL A 36 17.139 10.247 1.550 1.00 1.00 H new ATOM 0 HG13 VAL A 36 15.987 10.223 0.193 1.00 1.00 H new ATOM 0 HG21 VAL A 36 17.652 12.071 -1.631 1.00 43.52 H new ATOM 0 HG22 VAL A 36 15.901 12.258 -1.377 1.00 43.52 H new ATOM 0 HG23 VAL A 36 16.997 13.624 -1.058 1.00 43.52 H new ATOM 257 N HIS A 37 15.210 15.025 1.370 1.00 23.50 N ATOM 258 CA HIS A 37 15.349 16.473 1.469 1.00 51.23 C ATOM 259 C HIS A 37 16.164 17.022 0.301 1.00 30.34 C ATOM 260 O HIS A 37 17.032 17.877 0.484 1.00 73.30 O ATOM 261 CB HIS A 37 16.012 16.854 2.793 1.00 50.24 C ATOM 262 CG HIS A 37 15.493 18.132 3.376 1.00 5.41 C ATOM 263 ND1 HIS A 37 16.304 19.061 3.994 1.00 2.01 N ATOM 264 CD2 HIS A 37 14.238 18.635 3.432 1.00 50.13 C ATOM 265 CE1 HIS A 37 15.570 20.079 4.406 1.00 35.31 C ATOM 266 NE2 HIS A 37 14.312 19.845 4.077 1.00 51.13 N ATOM 0 H HIS A 37 14.251 14.701 1.244 1.00 23.50 H new ATOM 0 HA HIS A 37 14.352 16.912 1.431 1.00 51.23 H new ATOM 0 HB2 HIS A 37 15.860 16.048 3.511 1.00 50.24 H new ATOM 0 HB3 HIS A 37 17.087 16.945 2.639 1.00 50.24 H new ATOM 0 HD2 HIS A 37 13.344 18.171 3.042 1.00 50.13 H new ATOM 0 HE1 HIS A 37 15.936 20.953 4.924 1.00 35.31 H new ATOM 0 HE2 HIS A 37 13.524 20.463 4.271 1.00 51.13 H new ATOM 274 N LEU A 38 15.880 16.524 -0.897 1.00 43.33 N ATOM 275 CA LEU A 38 16.588 16.964 -2.095 1.00 75.00 C ATOM 276 C LEU A 38 15.618 17.174 -3.254 1.00 21.52 C ATOM 277 O LEU A 38 16.011 17.133 -4.419 1.00 44.30 O ATOM 278 CB LEU A 38 17.654 15.940 -2.486 1.00 61.43 C ATOM 279 CG LEU A 38 18.790 15.737 -1.483 1.00 42.01 C ATOM 280 CD1 LEU A 38 19.566 14.469 -1.804 1.00 71.01 C ATOM 281 CD2 LEU A 38 19.717 16.944 -1.476 1.00 11.01 C ATOM 0 H LEU A 38 15.165 15.816 -1.065 1.00 43.33 H new ATOM 0 HA LEU A 38 17.071 17.915 -1.873 1.00 75.00 H new ATOM 0 HB2 LEU A 38 17.164 14.980 -2.649 1.00 61.43 H new ATOM 0 HB3 LEU A 38 18.088 16.243 -3.439 1.00 61.43 H new ATOM 0 HG LEU A 38 18.356 15.631 -0.489 1.00 42.01 H new ATOM 0 HD11 LEU A 38 20.370 14.341 -1.080 1.00 71.01 H new ATOM 0 HD12 LEU A 38 18.896 13.611 -1.757 1.00 71.01 H new ATOM 0 HD13 LEU A 38 19.989 14.545 -2.806 1.00 71.01 H new ATOM 0 HD21 LEU A 38 20.520 16.782 -0.756 1.00 11.01 H new ATOM 0 HD22 LEU A 38 20.143 17.081 -2.470 1.00 11.01 H new ATOM 0 HD23 LEU A 38 19.153 17.834 -1.197 1.00 11.01 H new ATOM 293 N GLU A 39 14.350 17.399 -2.924 1.00 40.25 N ATOM 294 CA GLU A 39 13.325 17.617 -3.939 1.00 22.43 C ATOM 295 C GLU A 39 13.692 18.792 -4.840 1.00 64.11 C ATOM 296 O GLU A 39 13.238 18.878 -5.980 1.00 74.23 O ATOM 297 CB GLU A 39 11.968 17.871 -3.278 1.00 64.43 C ATOM 298 CG GLU A 39 11.838 19.256 -2.668 1.00 24.01 C ATOM 299 CD GLU A 39 10.843 19.299 -1.525 1.00 24.35 C ATOM 300 OE1 GLU A 39 9.628 19.197 -1.793 1.00 12.42 O ATOM 301 OE2 GLU A 39 11.280 19.433 -0.362 1.00 55.54 O ATOM 0 H GLU A 39 14.008 17.435 -1.964 1.00 40.25 H new ATOM 0 HA GLU A 39 13.260 16.718 -4.552 1.00 22.43 H new ATOM 0 HB2 GLU A 39 11.181 17.735 -4.020 1.00 64.43 H new ATOM 0 HB3 GLU A 39 11.807 17.124 -2.501 1.00 64.43 H new ATOM 0 HG2 GLU A 39 12.813 19.583 -2.308 1.00 24.01 H new ATOM 0 HG3 GLU A 39 11.530 19.961 -3.440 1.00 24.01 H new ATOM 308 N GLN A 40 14.517 19.694 -4.319 1.00 43.40 N ATOM 309 CA GLN A 40 14.945 20.865 -5.076 1.00 15.21 C ATOM 310 C GLN A 40 15.640 20.453 -6.369 1.00 52.33 C ATOM 311 O GLN A 40 15.659 21.207 -7.343 1.00 1.13 O ATOM 312 CB GLN A 40 15.882 21.730 -4.232 1.00 4.01 C ATOM 313 CG GLN A 40 17.262 21.122 -4.039 1.00 61.32 C ATOM 314 CD GLN A 40 18.032 21.769 -2.905 1.00 21.00 C ATOM 315 OE1 GLN A 40 17.633 22.811 -2.384 1.00 21.35 O ATOM 316 NE2 GLN A 40 19.143 21.154 -2.516 1.00 72.32 N ATOM 0 H GLN A 40 14.902 19.637 -3.376 1.00 43.40 H new ATOM 0 HA GLN A 40 14.058 21.445 -5.331 1.00 15.21 H new ATOM 0 HB2 GLN A 40 15.987 22.706 -4.706 1.00 4.01 H new ATOM 0 HB3 GLN A 40 15.428 21.897 -3.255 1.00 4.01 H new ATOM 0 HG2 GLN A 40 17.160 20.055 -3.841 1.00 61.32 H new ATOM 0 HG3 GLN A 40 17.831 21.222 -4.963 1.00 61.32 H new ATOM 0 HE21 GLN A 40 19.437 20.292 -2.976 1.00 72.32 H new ATOM 0 HE22 GLN A 40 19.703 21.543 -1.757 1.00 72.32 H new ATOM 325 N TYR A 41 16.210 19.254 -6.372 1.00 72.54 N ATOM 326 CA TYR A 41 16.909 18.742 -7.545 1.00 51.55 C ATOM 327 C TYR A 41 15.920 18.320 -8.628 1.00 21.44 C ATOM 328 O TYR A 41 16.311 17.989 -9.747 1.00 3.33 O ATOM 329 CB TYR A 41 17.797 17.559 -7.160 1.00 64.41 C ATOM 330 CG TYR A 41 19.270 17.899 -7.105 1.00 54.12 C ATOM 331 CD1 TYR A 41 19.898 18.526 -8.174 1.00 2.44 C ATOM 332 CD2 TYR A 41 20.032 17.594 -5.984 1.00 52.11 C ATOM 333 CE1 TYR A 41 21.243 18.839 -8.128 1.00 21.51 C ATOM 334 CE2 TYR A 41 21.377 17.904 -5.929 1.00 30.20 C ATOM 335 CZ TYR A 41 21.978 18.525 -7.004 1.00 1.55 C ATOM 336 OH TYR A 41 23.318 18.836 -6.954 1.00 13.04 O ATOM 0 H TYR A 41 16.202 18.618 -5.575 1.00 72.54 H new ATOM 0 HA TYR A 41 17.534 19.542 -7.942 1.00 51.55 H new ATOM 0 HB2 TYR A 41 17.483 17.182 -6.187 1.00 64.41 H new ATOM 0 HB3 TYR A 41 17.645 16.753 -7.878 1.00 64.41 H new ATOM 0 HD1 TYR A 41 19.325 18.773 -9.056 1.00 2.44 H new ATOM 0 HD2 TYR A 41 19.565 17.106 -5.141 1.00 52.11 H new ATOM 0 HE1 TYR A 41 21.716 19.327 -8.967 1.00 21.51 H new ATOM 0 HE2 TYR A 41 21.955 17.662 -5.049 1.00 30.20 H new ATOM 0 HH TYR A 41 23.689 18.549 -6.093 1.00 13.04 H new ATOM 346 N ALA A 42 14.636 18.333 -8.285 1.00 2.32 N ATOM 347 CA ALA A 42 13.590 17.954 -9.226 1.00 50.23 C ATOM 348 C ALA A 42 13.586 18.874 -10.442 1.00 40.53 C ATOM 349 O ALA A 42 13.158 18.482 -11.528 1.00 10.40 O ATOM 350 CB ALA A 42 12.231 17.975 -8.542 1.00 22.11 C ATOM 0 H ALA A 42 14.296 18.602 -7.362 1.00 2.32 H new ATOM 0 HA ALA A 42 13.796 16.940 -9.570 1.00 50.23 H new ATOM 0 HB1 ALA A 42 11.459 17.690 -9.257 1.00 22.11 H new ATOM 0 HB2 ALA A 42 12.232 17.272 -7.709 1.00 22.11 H new ATOM 0 HB3 ALA A 42 12.027 18.979 -8.169 1.00 22.11 H new ATOM 356 N ASP A 43 14.064 20.099 -10.253 1.00 3.21 N ATOM 357 CA ASP A 43 14.116 21.076 -11.335 1.00 21.42 C ATOM 358 C ASP A 43 14.949 20.552 -12.500 1.00 64.42 C ATOM 359 O ASP A 43 14.426 20.288 -13.583 1.00 41.05 O ATOM 360 CB ASP A 43 14.697 22.397 -10.830 1.00 51.52 C ATOM 361 CG ASP A 43 13.819 23.585 -11.174 1.00 72.54 C ATOM 362 OD1 ASP A 43 13.533 23.782 -12.374 1.00 12.45 O ATOM 363 OD2 ASP A 43 13.418 24.316 -10.245 1.00 4.24 O ATOM 0 H ASP A 43 14.421 20.439 -9.360 1.00 3.21 H new ATOM 0 HA ASP A 43 13.099 21.247 -11.687 1.00 21.42 H new ATOM 0 HB2 ASP A 43 14.825 22.345 -9.749 1.00 51.52 H new ATOM 0 HB3 ASP A 43 15.687 22.544 -11.261 1.00 51.52 H new ATOM 368 N THR A 44 16.251 20.403 -12.271 1.00 54.34 N ATOM 369 CA THR A 44 17.157 19.913 -13.302 1.00 50.31 C ATOM 370 C THR A 44 16.692 18.569 -13.850 1.00 35.13 C ATOM 371 O THR A 44 16.890 18.264 -15.026 1.00 23.12 O ATOM 372 CB THR A 44 18.593 19.766 -12.764 1.00 12.21 C ATOM 373 OG1 THR A 44 19.448 19.241 -13.786 1.00 35.14 O ATOM 374 CG2 THR A 44 18.624 18.851 -11.549 1.00 63.12 C ATOM 0 H THR A 44 16.701 20.615 -11.380 1.00 54.34 H new ATOM 0 HA THR A 44 17.151 20.651 -14.104 1.00 50.31 H new ATOM 0 HB THR A 44 18.949 20.752 -12.465 1.00 12.21 H new ATOM 0 HG1 THR A 44 20.301 18.967 -13.390 1.00 35.14 H new ATOM 0 HG21 THR A 44 19.648 18.762 -11.186 1.00 63.12 H new ATOM 0 HG22 THR A 44 17.996 19.269 -10.763 1.00 63.12 H new ATOM 0 HG23 THR A 44 18.250 17.865 -11.826 1.00 63.12 H new ATOM 382 N PHE A 45 16.070 17.768 -12.990 1.00 44.20 N ATOM 383 CA PHE A 45 15.576 16.455 -13.388 1.00 44.22 C ATOM 384 C PHE A 45 14.472 16.584 -14.433 1.00 61.44 C ATOM 385 O PHE A 45 14.538 15.973 -15.500 1.00 64.22 O ATOM 386 CB PHE A 45 15.054 15.692 -12.169 1.00 42.02 C ATOM 387 CG PHE A 45 15.862 14.470 -11.836 1.00 14.11 C ATOM 388 CD1 PHE A 45 17.172 14.587 -11.401 1.00 70.33 C ATOM 389 CD2 PHE A 45 15.310 13.205 -11.958 1.00 21.22 C ATOM 390 CE1 PHE A 45 17.918 13.464 -11.093 1.00 54.24 C ATOM 391 CE2 PHE A 45 16.051 12.079 -11.651 1.00 73.00 C ATOM 392 CZ PHE A 45 17.356 12.209 -11.219 1.00 63.35 C ATOM 0 H PHE A 45 15.896 18.006 -12.013 1.00 44.20 H new ATOM 0 HA PHE A 45 16.405 15.900 -13.827 1.00 44.22 H new ATOM 0 HB2 PHE A 45 15.048 16.360 -11.308 1.00 42.02 H new ATOM 0 HB3 PHE A 45 14.021 15.396 -12.350 1.00 42.02 H new ATOM 0 HD1 PHE A 45 17.616 15.567 -11.301 1.00 70.33 H new ATOM 0 HD2 PHE A 45 14.290 13.097 -12.297 1.00 21.22 H new ATOM 0 HE1 PHE A 45 18.938 13.568 -10.755 1.00 54.24 H new ATOM 0 HE2 PHE A 45 15.609 11.098 -11.749 1.00 73.00 H new ATOM 0 HZ PHE A 45 17.936 11.330 -10.980 1.00 63.35 H new ATOM 402 N ARG A 46 13.457 17.382 -14.118 1.00 63.31 N ATOM 403 CA ARG A 46 12.337 17.589 -15.028 1.00 43.42 C ATOM 404 C ARG A 46 12.821 18.129 -16.371 1.00 71.32 C ATOM 405 O ARG A 46 12.392 17.666 -17.428 1.00 73.31 O ATOM 406 CB ARG A 46 11.325 18.557 -14.413 1.00 10.14 C ATOM 407 CG ARG A 46 10.738 18.070 -13.098 1.00 24.32 C ATOM 408 CD ARG A 46 10.432 19.228 -12.161 1.00 61.11 C ATOM 409 NE ARG A 46 8.996 19.454 -12.021 1.00 61.14 N ATOM 410 CZ ARG A 46 8.276 20.161 -12.885 1.00 72.33 C ATOM 411 NH1 ARG A 46 8.855 20.707 -13.946 1.00 31.05 N ATOM 412 NH2 ARG A 46 6.973 20.322 -12.690 1.00 23.34 N ATOM 0 H ARG A 46 13.387 17.896 -13.240 1.00 63.31 H new ATOM 0 HA ARG A 46 11.854 16.626 -15.195 1.00 43.42 H new ATOM 0 HB2 ARG A 46 11.809 19.520 -14.251 1.00 10.14 H new ATOM 0 HB3 ARG A 46 10.515 18.723 -15.124 1.00 10.14 H new ATOM 0 HG2 ARG A 46 9.825 17.507 -13.292 1.00 24.32 H new ATOM 0 HG3 ARG A 46 11.438 17.387 -12.617 1.00 24.32 H new ATOM 0 HD2 ARG A 46 10.864 19.025 -11.181 1.00 61.11 H new ATOM 0 HD3 ARG A 46 10.907 20.134 -12.538 1.00 61.11 H new ATOM 0 HE ARG A 46 8.520 19.047 -11.216 1.00 61.14 H new ATOM 0 HH11 ARG A 46 9.856 20.585 -14.100 1.00 31.05 H new ATOM 0 HH12 ARG A 46 8.299 21.249 -14.608 1.00 31.05 H new ATOM 0 HH21 ARG A 46 6.523 19.903 -11.876 1.00 23.34 H new ATOM 0 HH22 ARG A 46 6.421 20.865 -13.354 1.00 23.34 H new ATOM 426 N ARG A 47 13.716 19.110 -16.321 1.00 72.03 N ATOM 427 CA ARG A 47 14.256 19.713 -17.533 1.00 42.55 C ATOM 428 C ARG A 47 15.057 18.694 -18.338 1.00 23.11 C ATOM 429 O ARG A 47 15.350 18.907 -19.515 1.00 10.52 O ATOM 430 CB ARG A 47 15.141 20.911 -17.182 1.00 24.42 C ATOM 431 CG ARG A 47 15.299 21.907 -18.319 1.00 34.30 C ATOM 432 CD ARG A 47 14.273 23.025 -18.226 1.00 13.35 C ATOM 433 NE ARG A 47 14.190 23.797 -19.463 1.00 5.35 N ATOM 434 CZ ARG A 47 13.190 24.622 -19.749 1.00 14.43 C ATOM 435 NH1 ARG A 47 12.192 24.782 -18.891 1.00 14.15 N ATOM 436 NH2 ARG A 47 13.186 25.290 -20.895 1.00 52.33 N ATOM 0 H ARG A 47 14.082 19.504 -15.454 1.00 72.03 H new ATOM 0 HA ARG A 47 13.419 20.054 -18.142 1.00 42.55 H new ATOM 0 HB2 ARG A 47 14.718 21.423 -16.318 1.00 24.42 H new ATOM 0 HB3 ARG A 47 16.126 20.550 -16.887 1.00 24.42 H new ATOM 0 HG2 ARG A 47 16.303 22.330 -18.297 1.00 34.30 H new ATOM 0 HG3 ARG A 47 15.192 21.392 -19.273 1.00 34.30 H new ATOM 0 HD2 ARG A 47 13.295 22.601 -17.997 1.00 13.35 H new ATOM 0 HD3 ARG A 47 14.534 23.689 -17.402 1.00 13.35 H new ATOM 0 HE ARG A 47 14.942 23.697 -20.145 1.00 5.35 H new ATOM 0 HH11 ARG A 47 12.191 24.271 -18.008 1.00 14.15 H new ATOM 0 HH12 ARG A 47 11.425 25.417 -19.113 1.00 14.15 H new ATOM 0 HH21 ARG A 47 13.952 25.170 -21.558 1.00 52.33 H new ATOM 0 HH22 ARG A 47 12.417 25.923 -21.113 1.00 52.33 H new ATOM 450 N HIS A 48 15.410 17.585 -17.695 1.00 15.13 N ATOM 451 CA HIS A 48 16.177 16.532 -18.350 1.00 51.12 C ATOM 452 C HIS A 48 15.254 15.566 -19.087 1.00 22.32 C ATOM 453 O HIS A 48 15.714 14.671 -19.795 1.00 31.44 O ATOM 454 CB HIS A 48 17.018 15.771 -17.325 1.00 32.02 C ATOM 455 CG HIS A 48 18.449 15.602 -17.731 1.00 5.31 C ATOM 456 ND1 HIS A 48 19.083 14.378 -17.766 1.00 75.21 N ATOM 457 CD2 HIS A 48 19.372 16.512 -18.122 1.00 52.44 C ATOM 458 CE1 HIS A 48 20.333 14.542 -18.160 1.00 13.11 C ATOM 459 NE2 HIS A 48 20.534 15.828 -18.383 1.00 54.40 N ATOM 0 H HIS A 48 15.177 17.393 -16.721 1.00 15.13 H new ATOM 0 HA HIS A 48 16.841 16.999 -19.078 1.00 51.12 H new ATOM 0 HB2 HIS A 48 16.979 16.299 -16.372 1.00 32.02 H new ATOM 0 HB3 HIS A 48 16.576 14.788 -17.163 1.00 32.02 H new ATOM 0 HD2 HIS A 48 19.222 17.578 -18.212 1.00 52.44 H new ATOM 0 HE1 HIS A 48 21.066 13.758 -18.279 1.00 13.11 H new ATOM 0 HE2 HIS A 48 21.410 16.245 -18.698 1.00 54.40 H new ATOM 467 N GLY A 49 13.949 15.753 -18.914 1.00 41.12 N ATOM 468 CA GLY A 49 12.983 14.890 -19.568 1.00 51.11 C ATOM 469 C GLY A 49 12.446 13.816 -18.643 1.00 72.13 C ATOM 470 O GLY A 49 11.857 12.833 -19.096 1.00 51.44 O ATOM 0 H GLY A 49 13.544 16.487 -18.333 1.00 41.12 H new ATOM 0 HA2 GLY A 49 12.154 15.493 -19.939 1.00 51.11 H new ATOM 0 HA3 GLY A 49 13.448 14.420 -20.434 1.00 51.11 H new ATOM 474 N LEU A 50 12.650 14.000 -17.344 1.00 13.44 N ATOM 475 CA LEU A 50 12.183 13.038 -16.352 1.00 32.03 C ATOM 476 C LEU A 50 11.613 13.749 -15.129 1.00 3.44 C ATOM 477 O LEU A 50 12.347 14.102 -14.206 1.00 21.13 O ATOM 478 CB LEU A 50 13.327 12.113 -15.931 1.00 53.45 C ATOM 479 CG LEU A 50 14.737 12.692 -16.054 1.00 12.13 C ATOM 480 CD1 LEU A 50 15.635 12.145 -14.955 1.00 63.14 C ATOM 481 CD2 LEU A 50 15.322 12.387 -17.425 1.00 55.01 C ATOM 0 H LEU A 50 13.136 14.807 -16.952 1.00 13.44 H new ATOM 0 HA LEU A 50 11.390 12.443 -16.805 1.00 32.03 H new ATOM 0 HB2 LEU A 50 13.166 11.818 -14.894 1.00 53.45 H new ATOM 0 HB3 LEU A 50 13.274 11.206 -16.533 1.00 53.45 H new ATOM 0 HG LEU A 50 14.676 13.774 -15.941 1.00 12.13 H new ATOM 0 HD11 LEU A 50 16.634 12.568 -15.058 1.00 63.14 H new ATOM 0 HD12 LEU A 50 15.225 12.415 -13.982 1.00 63.14 H new ATOM 0 HD13 LEU A 50 15.690 11.059 -15.037 1.00 63.14 H new ATOM 0 HD21 LEU A 50 16.326 12.807 -17.494 1.00 55.01 H new ATOM 0 HD22 LEU A 50 15.370 11.308 -17.568 1.00 55.01 H new ATOM 0 HD23 LEU A 50 14.691 12.828 -18.196 1.00 55.01 H new ATOM 493 N ALA A 51 10.300 13.955 -15.128 1.00 44.31 N ATOM 494 CA ALA A 51 9.632 14.621 -14.017 1.00 32.53 C ATOM 495 C ALA A 51 8.978 13.607 -13.083 1.00 42.14 C ATOM 496 O ALA A 51 8.186 13.969 -12.213 1.00 1.33 O ATOM 497 CB ALA A 51 8.596 15.606 -14.537 1.00 41.15 C ATOM 0 H ALA A 51 9.678 13.670 -15.884 1.00 44.31 H new ATOM 0 HA ALA A 51 10.384 15.168 -13.449 1.00 32.53 H new ATOM 0 HB1 ALA A 51 8.105 16.096 -13.696 1.00 41.15 H new ATOM 0 HB2 ALA A 51 9.086 16.356 -15.158 1.00 41.15 H new ATOM 0 HB3 ALA A 51 7.853 15.073 -15.130 1.00 41.15 H new ATOM 503 N THR A 52 9.314 12.334 -13.270 1.00 40.45 N ATOM 504 CA THR A 52 8.758 11.268 -12.447 1.00 4.33 C ATOM 505 C THR A 52 9.789 10.173 -12.196 1.00 52.22 C ATOM 506 O THR A 52 10.683 9.951 -13.012 1.00 4.54 O ATOM 507 CB THR A 52 7.512 10.644 -13.101 1.00 55.34 C ATOM 508 OG1 THR A 52 7.840 10.143 -14.402 1.00 21.12 O ATOM 509 CG2 THR A 52 6.391 11.667 -13.215 1.00 32.33 C ATOM 0 H THR A 52 9.969 12.017 -13.985 1.00 40.45 H new ATOM 0 HA THR A 52 8.472 11.719 -11.497 1.00 4.33 H new ATOM 0 HB THR A 52 7.171 9.823 -12.471 1.00 55.34 H new ATOM 0 HG1 THR A 52 7.042 9.746 -14.810 1.00 21.12 H new ATOM 0 HG21 THR A 52 5.521 11.203 -13.680 1.00 32.33 H new ATOM 0 HG22 THR A 52 6.123 12.026 -12.221 1.00 32.33 H new ATOM 0 HG23 THR A 52 6.725 12.506 -13.826 1.00 32.33 H new ATOM 517 N ALA A 53 9.656 9.490 -11.064 1.00 5.53 N ATOM 518 CA ALA A 53 10.575 8.416 -10.708 1.00 11.14 C ATOM 519 C ALA A 53 10.523 7.288 -11.732 1.00 22.41 C ATOM 520 O ALA A 53 11.461 6.500 -11.850 1.00 40.23 O ATOM 521 CB ALA A 53 10.253 7.886 -9.318 1.00 64.43 C ATOM 0 H ALA A 53 8.921 9.661 -10.378 1.00 5.53 H new ATOM 0 HA ALA A 53 11.587 8.822 -10.705 1.00 11.14 H new ATOM 0 HB1 ALA A 53 10.947 7.084 -9.065 1.00 64.43 H new ATOM 0 HB2 ALA A 53 10.348 8.692 -8.590 1.00 64.43 H new ATOM 0 HB3 ALA A 53 9.233 7.502 -9.302 1.00 64.43 H new ATOM 527 N GLY A 54 9.420 7.215 -12.470 1.00 71.24 N ATOM 528 CA GLY A 54 9.267 6.178 -13.475 1.00 15.34 C ATOM 529 C GLY A 54 9.966 6.523 -14.775 1.00 31.54 C ATOM 530 O GLY A 54 10.327 5.635 -15.547 1.00 14.01 O ATOM 0 H GLY A 54 8.630 7.855 -12.390 1.00 71.24 H new ATOM 0 HA2 GLY A 54 9.667 5.240 -13.089 1.00 15.34 H new ATOM 0 HA3 GLY A 54 8.206 6.017 -13.668 1.00 15.34 H new ATOM 534 N ALA A 55 10.157 7.815 -15.018 1.00 15.11 N ATOM 535 CA ALA A 55 10.817 8.274 -16.233 1.00 44.33 C ATOM 536 C ALA A 55 12.314 8.461 -16.007 1.00 71.04 C ATOM 537 O ALA A 55 13.065 8.721 -16.947 1.00 2.13 O ATOM 538 CB ALA A 55 10.189 9.572 -16.718 1.00 13.43 C ATOM 0 H ALA A 55 9.864 8.563 -14.389 1.00 15.11 H new ATOM 0 HA ALA A 55 10.684 7.511 -16.999 1.00 44.33 H new ATOM 0 HB1 ALA A 55 10.693 9.903 -17.626 1.00 13.43 H new ATOM 0 HB2 ALA A 55 9.132 9.409 -16.928 1.00 13.43 H new ATOM 0 HB3 ALA A 55 10.292 10.336 -15.948 1.00 13.43 H new ATOM 544 N ALA A 56 12.740 8.327 -14.756 1.00 11.34 N ATOM 545 CA ALA A 56 14.147 8.480 -14.407 1.00 51.11 C ATOM 546 C ALA A 56 14.791 7.128 -14.118 1.00 13.44 C ATOM 547 O ALA A 56 16.015 7.014 -14.055 1.00 51.02 O ATOM 548 CB ALA A 56 14.296 9.406 -13.209 1.00 23.43 C ATOM 0 H ALA A 56 12.131 8.113 -13.967 1.00 11.34 H new ATOM 0 HA ALA A 56 14.662 8.923 -15.260 1.00 51.11 H new ATOM 0 HB1 ALA A 56 15.352 9.511 -12.959 1.00 23.43 H new ATOM 0 HB2 ALA A 56 13.881 10.384 -13.452 1.00 23.43 H new ATOM 0 HB3 ALA A 56 13.762 8.987 -12.356 1.00 23.43 H new ATOM 554 N ARG A 57 13.958 6.108 -13.941 1.00 64.50 N ATOM 555 CA ARG A 57 14.447 4.764 -13.656 1.00 61.20 C ATOM 556 C ARG A 57 15.522 4.352 -14.658 1.00 52.30 C ATOM 557 O ARG A 57 15.222 4.019 -15.804 1.00 10.23 O ATOM 558 CB ARG A 57 13.293 3.761 -13.689 1.00 72.53 C ATOM 559 CG ARG A 57 12.780 3.376 -12.311 1.00 23.20 C ATOM 560 CD ARG A 57 12.009 2.066 -12.349 1.00 72.12 C ATOM 561 NE ARG A 57 10.863 2.132 -13.253 1.00 24.52 N ATOM 562 CZ ARG A 57 9.972 1.155 -13.381 1.00 54.41 C ATOM 563 NH1 ARG A 57 10.092 0.045 -12.667 1.00 64.32 N ATOM 564 NH2 ARG A 57 8.956 1.289 -14.225 1.00 2.44 N ATOM 0 H ARG A 57 12.942 6.186 -13.990 1.00 64.50 H new ATOM 0 HA ARG A 57 14.887 4.769 -12.659 1.00 61.20 H new ATOM 0 HB2 ARG A 57 12.472 4.184 -14.268 1.00 72.53 H new ATOM 0 HB3 ARG A 57 13.620 2.861 -14.210 1.00 72.53 H new ATOM 0 HG2 ARG A 57 13.619 3.285 -11.621 1.00 23.20 H new ATOM 0 HG3 ARG A 57 12.136 4.167 -11.927 1.00 23.20 H new ATOM 0 HD2 ARG A 57 12.674 1.263 -12.665 1.00 72.12 H new ATOM 0 HD3 ARG A 57 11.665 1.818 -11.345 1.00 72.12 H new ATOM 0 HE ARG A 57 10.741 2.974 -13.816 1.00 24.52 H new ATOM 0 HH11 ARG A 57 10.870 -0.061 -12.016 1.00 64.32 H new ATOM 0 HH12 ARG A 57 9.406 -0.703 -12.768 1.00 64.32 H new ATOM 0 HH21 ARG A 57 8.859 2.142 -14.775 1.00 2.44 H new ATOM 0 HH22 ARG A 57 8.272 0.539 -14.323 1.00 2.44 H new ATOM 578 N GLY A 58 16.776 4.379 -14.217 1.00 61.33 N ATOM 579 CA GLY A 58 17.876 4.007 -15.088 1.00 2.12 C ATOM 580 C GLY A 58 19.087 4.900 -14.905 1.00 41.44 C ATOM 581 O GLY A 58 20.208 4.516 -15.241 1.00 21.52 O ATOM 0 H GLY A 58 17.050 4.652 -13.273 1.00 61.33 H new ATOM 0 HA2 GLY A 58 18.158 2.973 -14.891 1.00 2.12 H new ATOM 0 HA3 GLY A 58 17.546 4.055 -16.126 1.00 2.12 H new ATOM 585 N LEU A 59 18.863 6.097 -14.374 1.00 53.12 N ATOM 586 CA LEU A 59 19.945 7.049 -14.149 1.00 53.40 C ATOM 587 C LEU A 59 21.084 6.404 -13.368 1.00 25.24 C ATOM 588 O LEU A 59 20.857 5.562 -12.500 1.00 0.24 O ATOM 589 CB LEU A 59 19.424 8.274 -13.395 1.00 52.21 C ATOM 590 CG LEU A 59 19.034 9.477 -14.256 1.00 21.52 C ATOM 591 CD1 LEU A 59 17.836 10.196 -13.656 1.00 40.24 C ATOM 592 CD2 LEU A 59 20.211 10.429 -14.405 1.00 41.42 C ATOM 0 H LEU A 59 17.942 6.431 -14.091 1.00 53.12 H new ATOM 0 HA LEU A 59 20.327 7.363 -15.120 1.00 53.40 H new ATOM 0 HB2 LEU A 59 18.554 7.973 -12.811 1.00 52.21 H new ATOM 0 HB3 LEU A 59 20.189 8.592 -12.687 1.00 52.21 H new ATOM 0 HG LEU A 59 18.756 9.117 -15.247 1.00 21.52 H new ATOM 0 HD11 LEU A 59 17.573 11.049 -14.282 1.00 40.24 H new ATOM 0 HD12 LEU A 59 16.990 9.511 -13.602 1.00 40.24 H new ATOM 0 HD13 LEU A 59 18.085 10.544 -12.654 1.00 40.24 H new ATOM 0 HD21 LEU A 59 19.916 11.279 -15.020 1.00 41.42 H new ATOM 0 HD22 LEU A 59 20.519 10.783 -13.421 1.00 41.42 H new ATOM 0 HD23 LEU A 59 21.042 9.908 -14.880 1.00 41.42 H new ATOM 604 N GLY A 60 22.313 6.806 -13.681 1.00 15.10 N ATOM 605 CA GLY A 60 23.470 6.258 -12.998 1.00 14.14 C ATOM 606 C GLY A 60 24.331 7.332 -12.363 1.00 15.22 C ATOM 607 O GLY A 60 23.994 8.516 -12.410 1.00 24.11 O ATOM 0 H GLY A 60 22.527 7.502 -14.396 1.00 15.10 H new ATOM 0 HA2 GLY A 60 23.138 5.561 -12.229 1.00 14.14 H new ATOM 0 HA3 GLY A 60 24.070 5.688 -13.707 1.00 14.14 H new ATOM 611 N HIS A 61 25.444 6.920 -11.765 1.00 61.45 N ATOM 612 CA HIS A 61 26.356 7.856 -11.117 1.00 74.31 C ATOM 613 C HIS A 61 27.018 8.769 -12.144 1.00 63.54 C ATOM 614 O HIS A 61 26.904 9.991 -12.066 1.00 52.24 O ATOM 615 CB HIS A 61 27.423 7.097 -10.328 1.00 61.00 C ATOM 616 CG HIS A 61 27.301 7.261 -8.844 1.00 50.23 C ATOM 617 ND1 HIS A 61 27.140 8.487 -8.233 1.00 64.15 N ATOM 618 CD2 HIS A 61 27.315 6.345 -7.848 1.00 71.01 C ATOM 619 CE1 HIS A 61 27.063 8.318 -6.926 1.00 33.24 C ATOM 620 NE2 HIS A 61 27.165 7.027 -6.666 1.00 23.14 N ATOM 0 H HIS A 61 25.736 5.944 -11.716 1.00 61.45 H new ATOM 0 HA HIS A 61 25.777 8.473 -10.430 1.00 74.31 H new ATOM 0 HB2 HIS A 61 27.360 6.037 -10.574 1.00 61.00 H new ATOM 0 HB3 HIS A 61 28.409 7.440 -10.643 1.00 61.00 H new ATOM 0 HD1 HIS A 61 27.088 9.384 -8.716 1.00 64.15 H new ATOM 0 HD2 HIS A 61 27.424 5.277 -7.962 1.00 71.01 H new ATOM 0 HE1 HIS A 61 26.938 9.102 -6.194 1.00 33.24 H new ATOM 628 N GLU A 62 27.711 8.165 -13.105 1.00 44.42 N ATOM 629 CA GLU A 62 28.393 8.925 -14.146 1.00 43.32 C ATOM 630 C GLU A 62 27.422 9.858 -14.864 1.00 32.01 C ATOM 631 O GLU A 62 27.800 10.941 -15.309 1.00 21.10 O ATOM 632 CB GLU A 62 29.047 7.978 -15.155 1.00 2.35 C ATOM 633 CG GLU A 62 30.561 8.100 -15.211 1.00 32.33 C ATOM 634 CD GLU A 62 31.257 7.175 -14.231 1.00 71.22 C ATOM 635 OE1 GLU A 62 30.790 7.074 -13.077 1.00 41.01 O ATOM 636 OE2 GLU A 62 32.268 6.552 -14.618 1.00 11.40 O ATOM 0 H GLU A 62 27.815 7.153 -13.184 1.00 44.42 H new ATOM 0 HA GLU A 62 29.166 9.529 -13.671 1.00 43.32 H new ATOM 0 HB2 GLU A 62 28.783 6.951 -14.901 1.00 2.35 H new ATOM 0 HB3 GLU A 62 28.638 8.177 -16.146 1.00 2.35 H new ATOM 0 HG2 GLU A 62 30.903 7.876 -16.222 1.00 32.33 H new ATOM 0 HG3 GLU A 62 30.847 9.130 -14.999 1.00 32.33 H new ATOM 643 N GLU A 63 26.169 9.428 -14.972 1.00 74.12 N ATOM 644 CA GLU A 63 25.143 10.224 -15.637 1.00 24.21 C ATOM 645 C GLU A 63 24.689 11.378 -14.748 1.00 31.20 C ATOM 646 O GLU A 63 24.306 12.441 -15.238 1.00 61.14 O ATOM 647 CB GLU A 63 23.945 9.347 -16.005 1.00 72.15 C ATOM 648 CG GLU A 63 22.812 10.112 -16.668 1.00 54.20 C ATOM 649 CD GLU A 63 23.271 10.903 -17.877 1.00 52.53 C ATOM 650 OE1 GLU A 63 24.108 10.382 -18.644 1.00 11.13 O ATOM 651 OE2 GLU A 63 22.794 12.043 -18.057 1.00 51.32 O ATOM 0 H GLU A 63 25.840 8.534 -14.608 1.00 74.12 H new ATOM 0 HA GLU A 63 25.574 10.638 -16.548 1.00 24.21 H new ATOM 0 HB2 GLU A 63 24.278 8.554 -16.675 1.00 72.15 H new ATOM 0 HB3 GLU A 63 23.568 8.865 -15.103 1.00 72.15 H new ATOM 0 HG2 GLU A 63 22.034 9.411 -16.971 1.00 54.20 H new ATOM 0 HG3 GLU A 63 22.364 10.791 -15.943 1.00 54.20 H new ATOM 658 N LEU A 64 24.733 11.161 -13.438 1.00 64.32 N ATOM 659 CA LEU A 64 24.326 12.182 -12.479 1.00 60.41 C ATOM 660 C LEU A 64 25.308 13.349 -12.476 1.00 61.31 C ATOM 661 O LEU A 64 24.949 14.476 -12.134 1.00 23.31 O ATOM 662 CB LEU A 64 24.226 11.581 -11.076 1.00 24.40 C ATOM 663 CG LEU A 64 22.920 10.858 -10.747 1.00 34.04 C ATOM 664 CD1 LEU A 64 23.074 10.026 -9.483 1.00 73.32 C ATOM 665 CD2 LEU A 64 21.782 11.857 -10.594 1.00 73.21 C ATOM 0 H LEU A 64 25.046 10.287 -13.016 1.00 64.32 H new ATOM 0 HA LEU A 64 23.347 12.556 -12.778 1.00 60.41 H new ATOM 0 HB2 LEU A 64 25.050 10.879 -10.944 1.00 24.40 H new ATOM 0 HB3 LEU A 64 24.368 12.381 -10.349 1.00 24.40 H new ATOM 0 HG LEU A 64 22.681 10.187 -11.572 1.00 34.04 H new ATOM 0 HD11 LEU A 64 22.134 9.519 -9.265 1.00 73.32 H new ATOM 0 HD12 LEU A 64 23.861 9.286 -9.628 1.00 73.32 H new ATOM 0 HD13 LEU A 64 23.337 10.677 -8.649 1.00 73.32 H new ATOM 0 HD21 LEU A 64 20.860 11.325 -10.360 1.00 73.21 H new ATOM 0 HD22 LEU A 64 22.014 12.553 -9.788 1.00 73.21 H new ATOM 0 HD23 LEU A 64 21.656 12.410 -11.525 1.00 73.21 H new ATOM 677 N LYS A 65 26.549 13.072 -12.862 1.00 21.13 N ATOM 678 CA LYS A 65 27.584 14.098 -12.907 1.00 54.45 C ATOM 679 C LYS A 65 27.242 15.170 -13.938 1.00 70.43 C ATOM 680 O LYS A 65 27.405 16.362 -13.683 1.00 53.53 O ATOM 681 CB LYS A 65 28.939 13.471 -13.239 1.00 25.22 C ATOM 682 CG LYS A 65 29.233 12.207 -12.450 1.00 25.50 C ATOM 683 CD LYS A 65 30.654 11.721 -12.684 1.00 61.23 C ATOM 684 CE LYS A 65 31.187 10.957 -11.482 1.00 5.22 C ATOM 685 NZ LYS A 65 32.455 10.241 -11.797 1.00 13.30 N ATOM 0 H LYS A 65 26.863 12.145 -13.148 1.00 21.13 H new ATOM 0 HA LYS A 65 27.639 14.567 -11.924 1.00 54.45 H new ATOM 0 HB2 LYS A 65 28.972 13.241 -14.304 1.00 25.22 H new ATOM 0 HB3 LYS A 65 29.725 14.201 -13.046 1.00 25.22 H new ATOM 0 HG2 LYS A 65 29.083 12.397 -11.387 1.00 25.50 H new ATOM 0 HG3 LYS A 65 28.529 11.426 -12.737 1.00 25.50 H new ATOM 0 HD2 LYS A 65 30.680 11.079 -13.565 1.00 61.23 H new ATOM 0 HD3 LYS A 65 31.302 12.573 -12.891 1.00 61.23 H new ATOM 0 HE2 LYS A 65 31.356 11.650 -10.657 1.00 5.22 H new ATOM 0 HE3 LYS A 65 30.438 10.239 -11.147 1.00 5.22 H new ATOM 0 HZ1 LYS A 65 32.786 9.733 -10.952 1.00 13.30 H new ATOM 0 HZ2 LYS A 65 32.288 9.562 -12.567 1.00 13.30 H new ATOM 0 HZ3 LYS A 65 33.178 10.928 -12.092 1.00 13.30 H new ATOM 699 N GLN A 66 26.767 14.735 -15.101 1.00 52.31 N ATOM 700 CA GLN A 66 26.402 15.658 -16.169 1.00 53.42 C ATOM 701 C GLN A 66 25.014 16.245 -15.931 1.00 4.32 C ATOM 702 O GLN A 66 24.617 17.211 -16.584 1.00 14.00 O ATOM 703 CB GLN A 66 26.442 14.947 -17.523 1.00 32.13 C ATOM 704 CG GLN A 66 27.834 14.872 -18.129 1.00 74.44 C ATOM 705 CD GLN A 66 27.828 15.084 -19.630 1.00 42.34 C ATOM 706 OE1 GLN A 66 27.140 15.968 -20.141 1.00 54.03 O ATOM 707 NE2 GLN A 66 28.598 14.273 -20.346 1.00 42.23 N ATOM 0 H GLN A 66 26.626 13.750 -15.327 1.00 52.31 H new ATOM 0 HA GLN A 66 27.126 16.473 -16.173 1.00 53.42 H new ATOM 0 HB2 GLN A 66 26.051 13.936 -17.405 1.00 32.13 H new ATOM 0 HB3 GLN A 66 25.780 15.466 -18.216 1.00 32.13 H new ATOM 0 HG2 GLN A 66 28.471 15.624 -17.662 1.00 74.44 H new ATOM 0 HG3 GLN A 66 28.272 13.899 -17.905 1.00 74.44 H new ATOM 0 HE21 GLN A 66 29.152 13.554 -19.881 1.00 42.23 H new ATOM 0 HE22 GLN A 66 28.635 14.369 -21.361 1.00 42.23 H new ATOM 716 N LEU A 67 24.282 15.656 -14.992 1.00 54.43 N ATOM 717 CA LEU A 67 22.937 16.121 -14.667 1.00 64.34 C ATOM 718 C LEU A 67 22.986 17.454 -13.929 1.00 13.51 C ATOM 719 O LEU A 67 22.017 18.213 -13.932 1.00 32.44 O ATOM 720 CB LEU A 67 22.209 15.079 -13.816 1.00 54.52 C ATOM 721 CG LEU A 67 20.983 14.427 -14.457 1.00 42.12 C ATOM 722 CD1 LEU A 67 20.302 13.488 -13.473 1.00 44.24 C ATOM 723 CD2 LEU A 67 20.008 15.488 -14.946 1.00 44.41 C ATOM 0 H LEU A 67 24.596 14.856 -14.442 1.00 54.43 H new ATOM 0 HA LEU A 67 22.392 16.264 -15.600 1.00 64.34 H new ATOM 0 HB2 LEU A 67 22.918 14.294 -13.554 1.00 54.52 H new ATOM 0 HB3 LEU A 67 21.899 15.552 -12.884 1.00 54.52 H new ATOM 0 HG LEU A 67 21.314 13.843 -15.316 1.00 42.12 H new ATOM 0 HD11 LEU A 67 19.432 13.033 -13.947 1.00 44.24 H new ATOM 0 HD12 LEU A 67 21.001 12.707 -13.172 1.00 44.24 H new ATOM 0 HD13 LEU A 67 19.985 14.050 -12.594 1.00 44.24 H new ATOM 0 HD21 LEU A 67 19.142 15.005 -15.399 1.00 44.41 H new ATOM 0 HD22 LEU A 67 19.683 16.100 -14.104 1.00 44.41 H new ATOM 0 HD23 LEU A 67 20.499 16.120 -15.686 1.00 44.41 H new ATOM 735 N GLY A 68 24.122 17.735 -13.298 1.00 41.43 N ATOM 736 CA GLY A 68 24.277 18.979 -12.566 1.00 75.22 C ATOM 737 C GLY A 68 24.503 18.755 -11.084 1.00 72.22 C ATOM 738 O GLY A 68 24.319 19.666 -10.277 1.00 2.40 O ATOM 0 H GLY A 68 24.938 17.123 -13.281 1.00 41.43 H new ATOM 0 HA2 GLY A 68 25.117 19.537 -12.978 1.00 75.22 H new ATOM 0 HA3 GLY A 68 23.387 19.593 -12.706 1.00 75.22 H new ATOM 742 N ILE A 69 24.901 17.539 -10.725 1.00 53.03 N ATOM 743 CA ILE A 69 25.151 17.199 -9.330 1.00 63.43 C ATOM 744 C ILE A 69 26.647 17.111 -9.046 1.00 71.40 C ATOM 745 O ILE A 69 27.380 16.404 -9.738 1.00 21.15 O ATOM 746 CB ILE A 69 24.488 15.862 -8.949 1.00 62.21 C ATOM 747 CG1 ILE A 69 23.018 15.858 -9.373 1.00 31.24 C ATOM 748 CG2 ILE A 69 24.615 15.615 -7.453 1.00 52.42 C ATOM 749 CD1 ILE A 69 22.288 14.583 -9.011 1.00 4.13 C ATOM 0 H ILE A 69 25.057 16.773 -11.381 1.00 53.03 H new ATOM 0 HA ILE A 69 24.715 17.996 -8.727 1.00 63.43 H new ATOM 0 HB ILE A 69 25.000 15.056 -9.475 1.00 62.21 H new ATOM 0 HG12 ILE A 69 22.511 16.702 -8.906 1.00 31.24 H new ATOM 0 HG13 ILE A 69 22.959 16.007 -10.451 1.00 31.24 H new ATOM 0 HG21 ILE A 69 24.142 14.666 -7.199 1.00 52.42 H new ATOM 0 HG22 ILE A 69 25.669 15.579 -7.178 1.00 52.42 H new ATOM 0 HG23 ILE A 69 24.125 16.422 -6.908 1.00 52.42 H new ATOM 0 HD11 ILE A 69 21.252 14.651 -9.342 1.00 4.13 H new ATOM 0 HD12 ILE A 69 22.770 13.736 -9.500 1.00 4.13 H new ATOM 0 HD13 ILE A 69 22.316 14.442 -7.930 1.00 4.13 H new ATOM 761 N SER A 70 27.093 17.832 -8.022 1.00 74.04 N ATOM 762 CA SER A 70 28.502 17.837 -7.647 1.00 53.31 C ATOM 763 C SER A 70 28.694 17.251 -6.252 1.00 3.23 C ATOM 764 O SER A 70 29.772 16.762 -5.916 1.00 21.53 O ATOM 765 CB SER A 70 29.059 19.261 -7.696 1.00 11.21 C ATOM 766 OG SER A 70 28.101 20.166 -8.216 1.00 14.41 O ATOM 0 H SER A 70 26.499 18.420 -7.437 1.00 74.04 H new ATOM 0 HA SER A 70 29.045 17.217 -8.360 1.00 53.31 H new ATOM 0 HB2 SER A 70 29.353 19.574 -6.694 1.00 11.21 H new ATOM 0 HB3 SER A 70 29.957 19.283 -8.314 1.00 11.21 H new ATOM 0 HG SER A 70 28.481 21.069 -8.235 1.00 14.41 H new ATOM 772 N ALA A 71 27.641 17.305 -5.443 1.00 52.44 N ATOM 773 CA ALA A 71 27.692 16.779 -4.085 1.00 61.22 C ATOM 774 C ALA A 71 27.728 15.254 -4.089 1.00 12.34 C ATOM 775 O ALA A 71 26.804 14.602 -4.576 1.00 62.24 O ATOM 776 CB ALA A 71 26.502 17.279 -3.280 1.00 0.01 C ATOM 0 H ALA A 71 26.742 17.708 -5.705 1.00 52.44 H new ATOM 0 HA ALA A 71 28.609 17.137 -3.617 1.00 61.22 H new ATOM 0 HB1 ALA A 71 26.553 16.878 -2.268 1.00 0.01 H new ATOM 0 HB2 ALA A 71 26.521 18.368 -3.240 1.00 0.01 H new ATOM 0 HB3 ALA A 71 25.578 16.950 -3.754 1.00 0.01 H new ATOM 782 N THR A 72 28.801 14.691 -3.542 1.00 35.33 N ATOM 783 CA THR A 72 28.957 13.243 -3.483 1.00 65.14 C ATOM 784 C THR A 72 27.960 12.620 -2.513 1.00 41.41 C ATOM 785 O THR A 72 27.274 11.656 -2.847 1.00 31.51 O ATOM 786 CB THR A 72 30.385 12.849 -3.058 1.00 14.21 C ATOM 787 OG1 THR A 72 31.330 13.783 -3.591 1.00 10.42 O ATOM 788 CG2 THR A 72 30.725 11.446 -3.538 1.00 13.32 C ATOM 0 H THR A 72 29.575 15.216 -3.134 1.00 35.33 H new ATOM 0 HA THR A 72 28.766 12.864 -4.487 1.00 65.14 H new ATOM 0 HB THR A 72 30.434 12.865 -1.969 1.00 14.21 H new ATOM 0 HG1 THR A 72 32.235 13.527 -3.315 1.00 10.42 H new ATOM 0 HG21 THR A 72 31.738 11.190 -3.226 1.00 13.32 H new ATOM 0 HG22 THR A 72 30.022 10.734 -3.107 1.00 13.32 H new ATOM 0 HG23 THR A 72 30.660 11.408 -4.625 1.00 13.32 H new ATOM 796 N GLY A 73 27.884 13.180 -1.309 1.00 65.21 N ATOM 797 CA GLY A 73 26.967 12.666 -0.309 1.00 2.12 C ATOM 798 C GLY A 73 25.522 12.730 -0.761 1.00 33.25 C ATOM 799 O GLY A 73 24.674 11.989 -0.261 1.00 1.34 O ATOM 0 H GLY A 73 28.441 13.980 -1.009 1.00 65.21 H new ATOM 0 HA2 GLY A 73 27.227 11.633 -0.079 1.00 2.12 H new ATOM 0 HA3 GLY A 73 27.082 13.237 0.613 1.00 2.12 H new ATOM 803 N HIS A 74 25.238 13.618 -1.708 1.00 32.10 N ATOM 804 CA HIS A 74 23.884 13.776 -2.226 1.00 53.34 C ATOM 805 C HIS A 74 23.601 12.759 -3.328 1.00 21.24 C ATOM 806 O HIS A 74 22.546 12.124 -3.343 1.00 64.15 O ATOM 807 CB HIS A 74 23.683 15.194 -2.762 1.00 52.13 C ATOM 808 CG HIS A 74 23.785 16.253 -1.708 1.00 41.01 C ATOM 809 ND1 HIS A 74 23.708 17.601 -1.986 1.00 14.52 N ATOM 810 CD2 HIS A 74 23.958 16.155 -0.369 1.00 41.52 C ATOM 811 CE1 HIS A 74 23.830 18.288 -0.864 1.00 22.45 C ATOM 812 NE2 HIS A 74 23.983 17.434 0.132 1.00 30.44 N ATOM 0 H HIS A 74 25.927 14.239 -2.132 1.00 32.10 H new ATOM 0 HA HIS A 74 23.186 13.602 -1.407 1.00 53.34 H new ATOM 0 HB2 HIS A 74 24.426 15.390 -3.535 1.00 52.13 H new ATOM 0 HB3 HIS A 74 22.704 15.259 -3.237 1.00 52.13 H new ATOM 0 HD2 HIS A 74 24.058 15.242 0.199 1.00 41.52 H new ATOM 0 HE1 HIS A 74 23.808 19.364 -0.776 1.00 22.45 H new ATOM 0 HE2 HIS A 74 24.101 17.684 1.114 1.00 30.44 H new ATOM 820 N ARG A 75 24.550 12.610 -4.247 1.00 35.25 N ATOM 821 CA ARG A 75 24.401 11.671 -5.352 1.00 43.12 C ATOM 822 C ARG A 75 24.149 10.258 -4.835 1.00 61.33 C ATOM 823 O ARG A 75 23.209 9.587 -5.263 1.00 22.03 O ATOM 824 CB ARG A 75 25.651 11.688 -6.234 1.00 62.52 C ATOM 825 CG ARG A 75 25.378 11.323 -7.684 1.00 41.13 C ATOM 826 CD ARG A 75 26.390 11.966 -8.620 1.00 70.42 C ATOM 827 NE ARG A 75 27.752 11.870 -8.103 1.00 22.44 N ATOM 828 CZ ARG A 75 28.734 12.690 -8.460 1.00 53.20 C ATOM 829 NH1 ARG A 75 28.505 13.663 -9.331 1.00 72.25 N ATOM 830 NH2 ARG A 75 29.947 12.539 -7.945 1.00 2.10 N ATOM 0 H ARG A 75 25.429 13.127 -4.248 1.00 35.25 H new ATOM 0 HA ARG A 75 23.541 11.980 -5.946 1.00 43.12 H new ATOM 0 HB2 ARG A 75 26.099 12.681 -6.196 1.00 62.52 H new ATOM 0 HB3 ARG A 75 26.384 10.992 -5.825 1.00 62.52 H new ATOM 0 HG2 ARG A 75 25.410 10.240 -7.800 1.00 41.13 H new ATOM 0 HG3 ARG A 75 24.373 11.643 -7.958 1.00 41.13 H new ATOM 0 HD2 ARG A 75 26.338 11.484 -9.596 1.00 70.42 H new ATOM 0 HD3 ARG A 75 26.132 13.015 -8.768 1.00 70.42 H new ATOM 0 HE ARG A 75 27.961 11.132 -7.430 1.00 22.44 H new ATOM 0 HH11 ARG A 75 27.573 13.783 -9.728 1.00 72.25 H new ATOM 0 HH12 ARG A 75 29.261 14.292 -9.604 1.00 72.25 H new ATOM 0 HH21 ARG A 75 30.127 11.792 -7.274 1.00 2.10 H new ATOM 0 HH22 ARG A 75 30.700 13.170 -8.220 1.00 2.10 H new ATOM 844 N LYS A 76 24.995 9.811 -3.913 1.00 60.34 N ATOM 845 CA LYS A 76 24.865 8.478 -3.337 1.00 32.13 C ATOM 846 C LYS A 76 23.579 8.360 -2.524 1.00 63.11 C ATOM 847 O LYS A 76 23.115 7.257 -2.236 1.00 60.43 O ATOM 848 CB LYS A 76 26.072 8.163 -2.450 1.00 52.21 C ATOM 849 CG LYS A 76 27.402 8.263 -3.176 1.00 3.10 C ATOM 850 CD LYS A 76 28.569 8.278 -2.203 1.00 31.45 C ATOM 851 CE LYS A 76 28.617 7.005 -1.371 1.00 32.10 C ATOM 852 NZ LYS A 76 29.723 7.034 -0.375 1.00 45.50 N ATOM 0 H LYS A 76 25.779 10.353 -3.549 1.00 60.34 H new ATOM 0 HA LYS A 76 24.825 7.758 -4.155 1.00 32.13 H new ATOM 0 HB2 LYS A 76 26.078 8.848 -1.602 1.00 52.21 H new ATOM 0 HB3 LYS A 76 25.963 7.157 -2.046 1.00 52.21 H new ATOM 0 HG2 LYS A 76 27.508 7.421 -3.860 1.00 3.10 H new ATOM 0 HG3 LYS A 76 27.420 9.169 -3.781 1.00 3.10 H new ATOM 0 HD2 LYS A 76 29.503 8.389 -2.755 1.00 31.45 H new ATOM 0 HD3 LYS A 76 28.484 9.142 -1.544 1.00 31.45 H new ATOM 0 HE2 LYS A 76 27.666 6.873 -0.854 1.00 32.10 H new ATOM 0 HE3 LYS A 76 28.744 6.146 -2.029 1.00 32.10 H new ATOM 0 HZ1 LYS A 76 29.721 6.149 0.171 1.00 45.50 H new ATOM 0 HZ2 LYS A 76 30.633 7.134 -0.869 1.00 45.50 H new ATOM 0 HZ3 LYS A 76 29.589 7.839 0.270 1.00 45.50 H new ATOM 866 N ARG A 77 23.009 9.503 -2.159 1.00 15.13 N ATOM 867 CA ARG A 77 21.776 9.527 -1.380 1.00 4.13 C ATOM 868 C ARG A 77 20.566 9.254 -2.268 1.00 42.31 C ATOM 869 O ARG A 77 19.524 8.803 -1.792 1.00 51.13 O ATOM 870 CB ARG A 77 21.616 10.879 -0.681 1.00 73.34 C ATOM 871 CG ARG A 77 20.514 10.896 0.366 1.00 40.14 C ATOM 872 CD ARG A 77 20.823 11.880 1.483 1.00 0.10 C ATOM 873 NE ARG A 77 21.416 11.222 2.644 1.00 72.50 N ATOM 874 CZ ARG A 77 21.469 11.770 3.852 1.00 4.44 C ATOM 875 NH1 ARG A 77 20.968 12.981 4.057 1.00 22.33 N ATOM 876 NH2 ARG A 77 22.025 11.108 4.859 1.00 10.22 N ATOM 0 H ARG A 77 23.380 10.425 -2.390 1.00 15.13 H new ATOM 0 HA ARG A 77 21.836 8.741 -0.627 1.00 4.13 H new ATOM 0 HB2 ARG A 77 22.560 11.148 -0.207 1.00 73.34 H new ATOM 0 HB3 ARG A 77 21.406 11.643 -1.430 1.00 73.34 H new ATOM 0 HG2 ARG A 77 19.568 11.163 -0.104 1.00 40.14 H new ATOM 0 HG3 ARG A 77 20.392 9.897 0.783 1.00 40.14 H new ATOM 0 HD2 ARG A 77 21.505 12.646 1.113 1.00 0.10 H new ATOM 0 HD3 ARG A 77 19.906 12.387 1.783 1.00 0.10 H new ATOM 0 HE ARG A 77 21.811 10.290 2.520 1.00 72.50 H new ATOM 0 HH11 ARG A 77 20.541 13.493 3.285 1.00 22.33 H new ATOM 0 HH12 ARG A 77 21.010 13.400 4.986 1.00 22.33 H new ATOM 0 HH21 ARG A 77 22.412 10.177 4.705 1.00 10.22 H new ATOM 0 HH22 ARG A 77 22.065 11.530 5.787 1.00 10.22 H new ATOM 890 N ILE A 78 20.712 9.532 -3.559 1.00 61.53 N ATOM 891 CA ILE A 78 19.632 9.315 -4.513 1.00 55.44 C ATOM 892 C ILE A 78 19.682 7.905 -5.091 1.00 34.15 C ATOM 893 O ILE A 78 18.704 7.158 -5.020 1.00 43.43 O ATOM 894 CB ILE A 78 19.688 10.333 -5.668 1.00 63.22 C ATOM 895 CG1 ILE A 78 19.544 11.758 -5.129 1.00 73.53 C ATOM 896 CG2 ILE A 78 18.602 10.035 -6.691 1.00 31.33 C ATOM 897 CD1 ILE A 78 20.695 12.665 -5.503 1.00 60.31 C ATOM 0 H ILE A 78 21.567 9.908 -3.968 1.00 61.53 H new ATOM 0 HA ILE A 78 18.698 9.448 -3.967 1.00 55.44 H new ATOM 0 HB ILE A 78 20.657 10.247 -6.161 1.00 63.22 H new ATOM 0 HG12 ILE A 78 18.616 12.188 -5.506 1.00 73.53 H new ATOM 0 HG13 ILE A 78 19.460 11.720 -4.043 1.00 73.53 H new ATOM 0 HG21 ILE A 78 18.655 10.763 -7.500 1.00 31.33 H new ATOM 0 HG22 ILE A 78 18.747 9.033 -7.094 1.00 31.33 H new ATOM 0 HG23 ILE A 78 17.625 10.095 -6.212 1.00 31.33 H new ATOM 0 HD11 ILE A 78 20.525 13.658 -5.087 1.00 60.31 H new ATOM 0 HD12 ILE A 78 21.624 12.258 -5.103 1.00 60.31 H new ATOM 0 HD13 ILE A 78 20.767 12.733 -6.589 1.00 60.31 H new ATOM 909 N LEU A 79 20.827 7.545 -5.659 1.00 73.15 N ATOM 910 CA LEU A 79 21.006 6.222 -6.248 1.00 1.02 C ATOM 911 C LEU A 79 20.693 5.128 -5.232 1.00 62.44 C ATOM 912 O LEU A 79 20.167 4.072 -5.585 1.00 51.01 O ATOM 913 CB LEU A 79 22.437 6.061 -6.763 1.00 43.32 C ATOM 914 CG LEU A 79 22.776 6.816 -8.049 1.00 62.44 C ATOM 915 CD1 LEU A 79 24.224 7.281 -8.030 1.00 12.24 C ATOM 916 CD2 LEU A 79 22.512 5.941 -9.266 1.00 60.32 C ATOM 0 H LEU A 79 21.646 8.150 -5.725 1.00 73.15 H new ATOM 0 HA LEU A 79 20.313 6.126 -7.084 1.00 1.02 H new ATOM 0 HB2 LEU A 79 23.122 6.389 -5.981 1.00 43.32 H new ATOM 0 HB3 LEU A 79 22.625 5.000 -6.928 1.00 43.32 H new ATOM 0 HG LEU A 79 22.134 7.695 -8.111 1.00 62.44 H new ATOM 0 HD11 LEU A 79 24.446 7.816 -8.953 1.00 12.24 H new ATOM 0 HD12 LEU A 79 24.382 7.944 -7.179 1.00 12.24 H new ATOM 0 HD13 LEU A 79 24.883 6.417 -7.944 1.00 12.24 H new ATOM 0 HD21 LEU A 79 22.759 6.494 -10.172 1.00 60.32 H new ATOM 0 HD22 LEU A 79 23.128 5.044 -9.210 1.00 60.32 H new ATOM 0 HD23 LEU A 79 21.460 5.658 -9.289 1.00 60.32 H new ATOM 928 N ARG A 80 21.019 5.388 -3.970 1.00 72.35 N ATOM 929 CA ARG A 80 20.772 4.425 -2.904 1.00 15.33 C ATOM 930 C ARG A 80 19.278 4.156 -2.750 1.00 35.11 C ATOM 931 O ARG A 80 18.874 3.128 -2.204 1.00 11.21 O ATOM 932 CB ARG A 80 21.347 4.938 -1.582 1.00 71.31 C ATOM 933 CG ARG A 80 22.789 4.522 -1.344 1.00 23.33 C ATOM 934 CD ARG A 80 22.872 3.184 -0.625 1.00 12.20 C ATOM 935 NE ARG A 80 24.180 2.972 -0.011 1.00 40.43 N ATOM 936 CZ ARG A 80 24.550 1.829 0.555 1.00 15.35 C ATOM 937 NH1 ARG A 80 23.714 0.800 0.586 1.00 41.21 N ATOM 938 NH2 ARG A 80 25.757 1.714 1.093 1.00 62.31 N ATOM 0 H ARG A 80 21.455 6.257 -3.661 1.00 72.35 H new ATOM 0 HA ARG A 80 21.267 3.491 -3.170 1.00 15.33 H new ATOM 0 HB2 ARG A 80 21.284 6.026 -1.566 1.00 71.31 H new ATOM 0 HB3 ARG A 80 20.731 4.571 -0.761 1.00 71.31 H new ATOM 0 HG2 ARG A 80 23.312 4.457 -2.298 1.00 23.33 H new ATOM 0 HG3 ARG A 80 23.296 5.285 -0.754 1.00 23.33 H new ATOM 0 HD2 ARG A 80 22.099 3.137 0.143 1.00 12.20 H new ATOM 0 HD3 ARG A 80 22.669 2.380 -1.332 1.00 12.20 H new ATOM 0 HE ARG A 80 24.846 3.744 -0.017 1.00 40.43 H new ATOM 0 HH11 ARG A 80 22.785 0.885 0.175 1.00 41.21 H new ATOM 0 HH12 ARG A 80 24.000 -0.077 1.021 1.00 41.21 H new ATOM 0 HH21 ARG A 80 26.402 2.504 1.072 1.00 62.31 H new ATOM 0 HH22 ARG A 80 26.040 0.836 1.527 1.00 62.31 H new ATOM 952 N LEU A 81 18.461 5.085 -3.234 1.00 43.51 N ATOM 953 CA LEU A 81 17.011 4.949 -3.150 1.00 43.34 C ATOM 954 C LEU A 81 16.445 4.352 -4.435 1.00 25.54 C ATOM 955 O LEU A 81 15.444 3.635 -4.410 1.00 22.51 O ATOM 956 CB LEU A 81 16.366 6.310 -2.880 1.00 62.32 C ATOM 957 CG LEU A 81 14.873 6.291 -2.552 1.00 52.23 C ATOM 958 CD1 LEU A 81 14.654 5.989 -1.078 1.00 73.51 C ATOM 959 CD2 LEU A 81 14.228 7.617 -2.928 1.00 12.20 C ATOM 0 H LEU A 81 18.778 5.941 -3.689 1.00 43.51 H new ATOM 0 HA LEU A 81 16.781 4.275 -2.325 1.00 43.34 H new ATOM 0 HB2 LEU A 81 16.894 6.782 -2.051 1.00 62.32 H new ATOM 0 HB3 LEU A 81 16.517 6.942 -3.755 1.00 62.32 H new ATOM 0 HG LEU A 81 14.402 5.501 -3.137 1.00 52.23 H new ATOM 0 HD11 LEU A 81 13.585 5.980 -0.863 1.00 73.51 H new ATOM 0 HD12 LEU A 81 15.081 5.015 -0.839 1.00 73.51 H new ATOM 0 HD13 LEU A 81 15.139 6.756 -0.474 1.00 73.51 H new ATOM 0 HD21 LEU A 81 13.165 7.586 -2.688 1.00 12.20 H new ATOM 0 HD22 LEU A 81 14.703 8.424 -2.370 1.00 12.20 H new ATOM 0 HD23 LEU A 81 14.353 7.793 -3.996 1.00 12.20 H new ATOM 971 N LEU A 82 17.094 4.649 -5.555 1.00 52.22 N ATOM 972 CA LEU A 82 16.657 4.139 -6.850 1.00 50.43 C ATOM 973 C LEU A 82 16.824 2.625 -6.924 1.00 42.10 C ATOM 974 O LEU A 82 16.020 1.933 -7.547 1.00 63.54 O ATOM 975 CB LEU A 82 17.448 4.807 -7.977 1.00 24.35 C ATOM 976 CG LEU A 82 16.648 5.195 -9.220 1.00 43.42 C ATOM 977 CD1 LEU A 82 17.479 6.083 -10.134 1.00 1.35 C ATOM 978 CD2 LEU A 82 16.180 3.953 -9.963 1.00 62.52 C ATOM 0 H LEU A 82 17.924 5.240 -5.593 1.00 52.22 H new ATOM 0 HA LEU A 82 15.599 4.375 -6.967 1.00 50.43 H new ATOM 0 HB2 LEU A 82 17.921 5.705 -7.579 1.00 24.35 H new ATOM 0 HB3 LEU A 82 18.249 4.133 -8.281 1.00 24.35 H new ATOM 0 HG LEU A 82 15.769 5.756 -8.902 1.00 43.42 H new ATOM 0 HD11 LEU A 82 16.893 6.349 -11.014 1.00 1.35 H new ATOM 0 HD12 LEU A 82 17.764 6.989 -9.600 1.00 1.35 H new ATOM 0 HD13 LEU A 82 18.376 5.547 -10.444 1.00 1.35 H new ATOM 0 HD21 LEU A 82 15.612 4.249 -10.845 1.00 62.52 H new ATOM 0 HD22 LEU A 82 17.045 3.365 -10.269 1.00 62.52 H new ATOM 0 HD23 LEU A 82 15.547 3.354 -9.308 1.00 62.52 H new ATOM 990 N GLN A 83 17.872 2.119 -6.282 1.00 31.32 N ATOM 991 CA GLN A 83 18.143 0.686 -6.274 1.00 31.02 C ATOM 992 C GLN A 83 17.150 -0.051 -5.381 1.00 51.11 C ATOM 993 O GLN A 83 17.303 -1.244 -5.116 1.00 55.12 O ATOM 994 CB GLN A 83 19.572 0.418 -5.797 1.00 15.51 C ATOM 995 CG GLN A 83 20.614 0.549 -6.895 1.00 61.15 C ATOM 996 CD GLN A 83 22.031 0.570 -6.356 1.00 53.21 C ATOM 997 OE1 GLN A 83 22.342 -0.097 -5.369 1.00 15.11 O ATOM 998 NE2 GLN A 83 22.899 1.339 -7.003 1.00 22.21 N ATOM 0 H GLN A 83 18.547 2.679 -5.761 1.00 31.32 H new ATOM 0 HA GLN A 83 18.032 0.315 -7.293 1.00 31.02 H new ATOM 0 HB2 GLN A 83 19.814 1.113 -4.993 1.00 15.51 H new ATOM 0 HB3 GLN A 83 19.624 -0.586 -5.377 1.00 15.51 H new ATOM 0 HG2 GLN A 83 20.507 -0.281 -7.593 1.00 61.15 H new ATOM 0 HG3 GLN A 83 20.430 1.464 -7.458 1.00 61.15 H new ATOM 0 HE21 GLN A 83 22.598 1.875 -7.817 1.00 22.21 H new ATOM 0 HE22 GLN A 83 23.867 1.394 -6.686 1.00 22.21 H new