USER MOD reduce.3.24.130724 H: found=0, std=0, add=375, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 376 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 5 SER OG : rot 35:sc= 0.224 USER MOD Single : A 7 THR OG1 : rot -70:sc= -0.474 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -171:sc= -0.65 (180deg=-0.902) USER MOD Single : A 16 LYS NZ :NH3+ -179:sc= 0.413 (180deg=0.408) USER MOD Single : A 23 LYS NZ :NH3+ 166:sc=-0.00884 (180deg=-0.186) USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.041) USER MOD Single : A 27 LYS NZ :NH3+ -145:sc= -1.9! (180deg=-4.53!) USER MOD Single : A 28 ASN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 29 THR OG1 : rot 165:sc= 0.573 USER MOD Single : A 31 ASN : amide:sc= -1.63! K(o=-1.6!,f=-0.012) USER MOD Single : A 32 TYR OH : rot 30:sc= 0 USER MOD Single : A 42 THR OG1 : rot 180:sc= -1.31 USER MOD Single : A 48 LYS NZ :NH3+ 157:sc= 1.21 (180deg=0.853) USER MOD ----------------------------------------------------------------- ATOM 61 N SER A 5 0.963 -9.150 -3.099 1.00 53.12 N ATOM 62 CA SER A 5 0.335 -8.895 -4.381 1.00 54.33 C ATOM 63 C SER A 5 -0.220 -7.477 -4.408 1.00 50.35 C ATOM 64 O SER A 5 -1.035 -7.106 -3.566 1.00 12.32 O ATOM 65 CB SER A 5 -0.780 -9.911 -4.625 1.00 64.00 C ATOM 66 OG SER A 5 -0.310 -11.232 -4.410 1.00 1.44 O ATOM 0 HA SER A 5 1.076 -8.996 -5.174 1.00 54.33 H new ATOM 0 HB2 SER A 5 -1.618 -9.705 -3.960 1.00 64.00 H new ATOM 0 HB3 SER A 5 -1.151 -9.813 -5.645 1.00 64.00 H new ATOM 0 HG SER A 5 0.349 -11.231 -3.685 1.00 1.44 H new ATOM 72 N TRP A 6 0.238 -6.681 -5.356 1.00 53.13 N ATOM 73 CA TRP A 6 -0.207 -5.304 -5.474 1.00 44.21 C ATOM 74 C TRP A 6 -1.142 -5.136 -6.657 1.00 72.32 C ATOM 75 O TRP A 6 -0.853 -5.603 -7.760 1.00 61.02 O ATOM 76 CB TRP A 6 0.985 -4.362 -5.605 1.00 31.12 C ATOM 77 CG TRP A 6 1.519 -3.910 -4.281 1.00 31.43 C ATOM 78 CD1 TRP A 6 2.275 -4.633 -3.406 1.00 31.01 C ATOM 79 CD2 TRP A 6 1.325 -2.628 -3.680 1.00 60.12 C ATOM 80 NE1 TRP A 6 2.564 -3.874 -2.297 1.00 14.43 N ATOM 81 CE2 TRP A 6 1.989 -2.640 -2.443 1.00 42.23 C ATOM 82 CE3 TRP A 6 0.652 -1.467 -4.074 1.00 40.23 C ATOM 83 CZ2 TRP A 6 1.997 -1.539 -1.595 1.00 64.32 C ATOM 84 CZ3 TRP A 6 0.662 -0.374 -3.231 1.00 74.35 C ATOM 85 CH2 TRP A 6 1.331 -0.417 -2.003 1.00 43.42 C ATOM 0 H TRP A 6 0.921 -6.965 -6.058 1.00 53.13 H new ATOM 0 HA TRP A 6 -0.753 -5.049 -4.566 1.00 44.21 H new ATOM 0 HB2 TRP A 6 1.779 -4.863 -6.159 1.00 31.12 H new ATOM 0 HB3 TRP A 6 0.690 -3.490 -6.189 1.00 31.12 H new ATOM 0 HD1 TRP A 6 2.599 -5.652 -3.561 1.00 31.01 H new ATOM 0 HE1 TRP A 6 3.117 -4.180 -1.496 1.00 14.43 H new ATOM 0 HE3 TRP A 6 0.134 -1.426 -5.021 1.00 40.23 H new ATOM 0 HZ2 TRP A 6 2.512 -1.569 -0.646 1.00 64.32 H new ATOM 0 HZ3 TRP A 6 0.146 0.528 -3.524 1.00 74.35 H new ATOM 0 HH2 TRP A 6 1.321 0.454 -1.364 1.00 43.42 H new ATOM 96 N THR A 7 -2.261 -4.474 -6.417 1.00 61.24 N ATOM 97 CA THR A 7 -3.256 -4.262 -7.452 1.00 22.51 C ATOM 98 C THR A 7 -3.113 -2.877 -8.074 1.00 54.31 C ATOM 99 O THR A 7 -2.573 -1.959 -7.448 1.00 51.35 O ATOM 100 CB THR A 7 -4.679 -4.422 -6.888 1.00 50.33 C ATOM 101 OG1 THR A 7 -4.842 -3.593 -5.724 1.00 50.13 O ATOM 102 CG2 THR A 7 -4.961 -5.873 -6.532 1.00 52.35 C ATOM 0 H THR A 7 -2.503 -4.073 -5.511 1.00 61.24 H new ATOM 0 HA THR A 7 -3.090 -5.016 -8.221 1.00 22.51 H new ATOM 0 HB THR A 7 -5.388 -4.111 -7.655 1.00 50.33 H new ATOM 0 HG1 THR A 7 -4.315 -3.961 -4.984 1.00 50.13 H new ATOM 0 HG21 THR A 7 -5.973 -5.960 -6.136 1.00 52.35 H new ATOM 0 HG22 THR A 7 -4.866 -6.492 -7.424 1.00 52.35 H new ATOM 0 HG23 THR A 7 -4.247 -6.209 -5.780 1.00 52.35 H new ATOM 110 N ALA A 8 -3.622 -2.727 -9.293 1.00 11.31 N ATOM 111 CA ALA A 8 -3.554 -1.461 -10.012 1.00 72.35 C ATOM 112 C ALA A 8 -4.284 -0.355 -9.259 1.00 62.32 C ATOM 113 O ALA A 8 -3.974 0.823 -9.420 1.00 31.30 O ATOM 114 CB ALA A 8 -4.136 -1.616 -11.408 1.00 65.35 C ATOM 0 H ALA A 8 -4.090 -3.474 -9.806 1.00 11.31 H new ATOM 0 HA ALA A 8 -2.504 -1.178 -10.092 1.00 72.35 H new ATOM 0 HB1 ALA A 8 -4.079 -0.663 -11.934 1.00 65.35 H new ATOM 0 HB2 ALA A 8 -3.569 -2.368 -11.957 1.00 65.35 H new ATOM 0 HB3 ALA A 8 -5.178 -1.928 -11.335 1.00 65.35 H new ATOM 120 N GLU A 9 -5.247 -0.744 -8.436 1.00 13.14 N ATOM 121 CA GLU A 9 -6.017 0.202 -7.639 1.00 74.41 C ATOM 122 C GLU A 9 -5.135 0.885 -6.597 1.00 22.44 C ATOM 123 O GLU A 9 -5.165 2.106 -6.448 1.00 33.44 O ATOM 124 CB GLU A 9 -7.179 -0.527 -6.968 1.00 20.44 C ATOM 125 CG GLU A 9 -8.216 -1.024 -7.961 1.00 2.13 C ATOM 126 CD GLU A 9 -9.162 -2.043 -7.365 1.00 71.35 C ATOM 127 OE1 GLU A 9 -10.024 -1.659 -6.551 1.00 32.12 O ATOM 128 OE2 GLU A 9 -9.041 -3.236 -7.710 1.00 65.14 O ATOM 0 H GLU A 9 -5.516 -1.719 -8.302 1.00 13.14 H new ATOM 0 HA GLU A 9 -6.411 0.978 -8.296 1.00 74.41 H new ATOM 0 HB2 GLU A 9 -6.792 -1.373 -6.400 1.00 20.44 H new ATOM 0 HB3 GLU A 9 -7.658 0.143 -6.254 1.00 20.44 H new ATOM 0 HG2 GLU A 9 -8.791 -0.176 -8.333 1.00 2.13 H new ATOM 0 HG3 GLU A 9 -7.708 -1.465 -8.819 1.00 2.13 H new ATOM 135 N ALA A 10 -4.334 0.093 -5.898 1.00 60.52 N ATOM 136 CA ALA A 10 -3.438 0.627 -4.881 1.00 24.54 C ATOM 137 C ALA A 10 -2.275 1.378 -5.524 1.00 61.23 C ATOM 138 O ALA A 10 -1.897 2.464 -5.080 1.00 4.32 O ATOM 139 CB ALA A 10 -2.924 -0.494 -3.988 1.00 12.00 C ATOM 0 H ALA A 10 -4.286 -0.919 -6.016 1.00 60.52 H new ATOM 0 HA ALA A 10 -3.997 1.332 -4.266 1.00 24.54 H new ATOM 0 HB1 ALA A 10 -2.256 -0.080 -3.233 1.00 12.00 H new ATOM 0 HB2 ALA A 10 -3.766 -0.984 -3.498 1.00 12.00 H new ATOM 0 HB3 ALA A 10 -2.382 -1.221 -4.593 1.00 12.00 H new ATOM 145 N GLU A 11 -1.729 0.806 -6.589 1.00 20.33 N ATOM 146 CA GLU A 11 -0.587 1.396 -7.273 1.00 43.41 C ATOM 147 C GLU A 11 -0.958 2.718 -7.946 1.00 42.05 C ATOM 148 O GLU A 11 -0.119 3.607 -8.076 1.00 74.31 O ATOM 149 CB GLU A 11 0.002 0.414 -8.288 1.00 54.33 C ATOM 150 CG GLU A 11 0.528 -0.861 -7.644 1.00 54.12 C ATOM 151 CD GLU A 11 1.264 -1.757 -8.619 1.00 51.44 C ATOM 152 OE1 GLU A 11 0.600 -2.429 -9.437 1.00 5.12 O ATOM 153 OE2 GLU A 11 2.514 -1.809 -8.558 1.00 43.24 O ATOM 0 H GLU A 11 -2.060 -0.068 -6.998 1.00 20.33 H new ATOM 0 HA GLU A 11 0.173 1.612 -6.522 1.00 43.41 H new ATOM 0 HB2 GLU A 11 -0.762 0.156 -9.021 1.00 54.33 H new ATOM 0 HB3 GLU A 11 0.812 0.902 -8.830 1.00 54.33 H new ATOM 0 HG2 GLU A 11 1.197 -0.598 -6.825 1.00 54.12 H new ATOM 0 HG3 GLU A 11 -0.306 -1.413 -7.210 1.00 54.12 H new ATOM 160 N LYS A 12 -2.212 2.844 -8.374 1.00 12.23 N ATOM 161 CA LYS A 12 -2.699 4.089 -8.970 1.00 15.23 C ATOM 162 C LYS A 12 -2.584 5.248 -7.978 1.00 31.51 C ATOM 163 O LYS A 12 -2.297 6.387 -8.359 1.00 3.22 O ATOM 164 CB LYS A 12 -4.152 3.924 -9.430 1.00 0.11 C ATOM 165 CG LYS A 12 -4.791 5.208 -9.937 1.00 62.43 C ATOM 166 CD LYS A 12 -6.191 4.964 -10.482 1.00 61.13 C ATOM 167 CE LYS A 12 -6.153 4.247 -11.823 1.00 1.30 C ATOM 168 NZ LYS A 12 -7.513 3.897 -12.307 1.00 41.14 N ATOM 0 H LYS A 12 -2.909 2.102 -8.320 1.00 12.23 H new ATOM 0 HA LYS A 12 -2.080 4.319 -9.837 1.00 15.23 H new ATOM 0 HB2 LYS A 12 -4.189 3.175 -10.221 1.00 0.11 H new ATOM 0 HB3 LYS A 12 -4.744 3.539 -8.599 1.00 0.11 H new ATOM 0 HG2 LYS A 12 -4.838 5.936 -9.127 1.00 62.43 H new ATOM 0 HG3 LYS A 12 -4.167 5.641 -10.719 1.00 62.43 H new ATOM 0 HD2 LYS A 12 -6.762 4.371 -9.768 1.00 61.13 H new ATOM 0 HD3 LYS A 12 -6.710 5.916 -10.592 1.00 61.13 H new ATOM 0 HE2 LYS A 12 -5.659 4.881 -12.559 1.00 1.30 H new ATOM 0 HE3 LYS A 12 -5.556 3.339 -11.732 1.00 1.30 H new ATOM 0 HZ1 LYS A 12 -7.441 3.410 -13.223 1.00 41.14 H new ATOM 0 HZ2 LYS A 12 -7.976 3.271 -11.618 1.00 41.14 H new ATOM 0 HZ3 LYS A 12 -8.075 4.765 -12.419 1.00 41.14 H new ATOM 182 N MET A 13 -2.800 4.949 -6.703 1.00 4.13 N ATOM 183 CA MET A 13 -2.674 5.953 -5.655 1.00 53.14 C ATOM 184 C MET A 13 -1.210 6.165 -5.285 1.00 33.43 C ATOM 185 O MET A 13 -0.794 7.283 -4.990 1.00 21.22 O ATOM 186 CB MET A 13 -3.481 5.550 -4.419 1.00 0.23 C ATOM 187 CG MET A 13 -4.984 5.599 -4.636 1.00 13.42 C ATOM 188 SD MET A 13 -5.916 5.077 -3.183 1.00 72.21 S ATOM 189 CE MET A 13 -5.435 3.356 -3.080 1.00 75.34 C ATOM 0 H MET A 13 -3.063 4.021 -6.371 1.00 4.13 H new ATOM 0 HA MET A 13 -3.074 6.892 -6.037 1.00 53.14 H new ATOM 0 HB2 MET A 13 -3.197 4.540 -4.123 1.00 0.23 H new ATOM 0 HB3 MET A 13 -3.219 6.210 -3.592 1.00 0.23 H new ATOM 0 HG2 MET A 13 -5.275 6.615 -4.903 1.00 13.42 H new ATOM 0 HG3 MET A 13 -5.246 4.960 -5.479 1.00 13.42 H new ATOM 0 HE1 MET A 13 -6.047 2.851 -2.332 1.00 75.34 H new ATOM 0 HE2 MET A 13 -5.580 2.879 -4.049 1.00 75.34 H new ATOM 0 HE3 MET A 13 -4.385 3.288 -2.796 1.00 75.34 H new ATOM 199 N LEU A 14 -0.433 5.092 -5.320 1.00 60.14 N ATOM 200 CA LEU A 14 0.990 5.162 -5.006 1.00 2.13 C ATOM 201 C LEU A 14 1.748 5.923 -6.093 1.00 42.33 C ATOM 202 O LEU A 14 2.772 6.552 -5.829 1.00 33.02 O ATOM 203 CB LEU A 14 1.564 3.751 -4.851 1.00 14.30 C ATOM 204 CG LEU A 14 3.037 3.683 -4.439 1.00 23.02 C ATOM 205 CD1 LEU A 14 3.235 4.279 -3.055 1.00 54.53 C ATOM 206 CD2 LEU A 14 3.536 2.246 -4.477 1.00 20.01 C ATOM 0 H LEU A 14 -0.764 4.158 -5.563 1.00 60.14 H new ATOM 0 HA LEU A 14 1.109 5.699 -4.065 1.00 2.13 H new ATOM 0 HB2 LEU A 14 0.972 3.216 -4.109 1.00 14.30 H new ATOM 0 HB3 LEU A 14 1.444 3.222 -5.797 1.00 14.30 H new ATOM 0 HG LEU A 14 3.619 4.269 -5.151 1.00 23.02 H new ATOM 0 HD11 LEU A 14 4.288 4.221 -2.781 1.00 54.53 H new ATOM 0 HD12 LEU A 14 2.918 5.322 -3.059 1.00 54.53 H new ATOM 0 HD13 LEU A 14 2.641 3.722 -2.331 1.00 54.53 H new ATOM 0 HD21 LEU A 14 4.585 2.217 -4.181 1.00 20.01 H new ATOM 0 HD22 LEU A 14 2.948 1.638 -3.789 1.00 20.01 H new ATOM 0 HD23 LEU A 14 3.433 1.852 -5.488 1.00 20.01 H new ATOM 218 N GLY A 15 1.224 5.871 -7.312 1.00 2.20 N ATOM 219 CA GLY A 15 1.831 6.580 -8.426 1.00 74.04 C ATOM 220 C GLY A 15 1.705 8.086 -8.295 1.00 42.13 C ATOM 221 O GLY A 15 2.329 8.838 -9.042 1.00 42.44 O ATOM 0 H GLY A 15 0.383 5.346 -7.551 1.00 2.20 H new ATOM 0 HA2 GLY A 15 2.885 6.311 -8.492 1.00 74.04 H new ATOM 0 HA3 GLY A 15 1.361 6.259 -9.356 1.00 74.04 H new ATOM 225 N LYS A 16 0.894 8.527 -7.342 1.00 11.10 N ATOM 226 CA LYS A 16 0.731 9.948 -7.067 1.00 64.42 C ATOM 227 C LYS A 16 1.752 10.403 -6.031 1.00 75.44 C ATOM 228 O LYS A 16 1.794 11.571 -5.638 1.00 41.14 O ATOM 229 CB LYS A 16 -0.683 10.223 -6.554 1.00 2.20 C ATOM 230 CG LYS A 16 -1.783 9.794 -7.517 1.00 55.11 C ATOM 231 CD LYS A 16 -1.653 10.489 -8.865 1.00 63.24 C ATOM 232 CE LYS A 16 -2.777 10.095 -9.809 1.00 44.22 C ATOM 233 NZ LYS A 16 -2.752 8.645 -10.140 1.00 33.33 N ATOM 0 H LYS A 16 0.336 7.917 -6.744 1.00 11.10 H new ATOM 0 HA LYS A 16 0.891 10.504 -7.991 1.00 64.42 H new ATOM 0 HB2 LYS A 16 -0.822 9.705 -5.605 1.00 2.20 H new ATOM 0 HB3 LYS A 16 -0.785 11.289 -6.353 1.00 2.20 H new ATOM 0 HG2 LYS A 16 -1.742 8.714 -7.659 1.00 55.11 H new ATOM 0 HG3 LYS A 16 -2.756 10.022 -7.082 1.00 55.11 H new ATOM 0 HD2 LYS A 16 -1.661 11.569 -8.720 1.00 63.24 H new ATOM 0 HD3 LYS A 16 -0.693 10.235 -9.315 1.00 63.24 H new ATOM 0 HE2 LYS A 16 -3.735 10.345 -9.354 1.00 44.22 H new ATOM 0 HE3 LYS A 16 -2.698 10.677 -10.727 1.00 44.22 H new ATOM 0 HZ1 LYS A 16 -3.526 8.426 -10.799 1.00 33.33 H new ATOM 0 HZ2 LYS A 16 -1.842 8.406 -10.583 1.00 33.33 H new ATOM 0 HZ3 LYS A 16 -2.871 8.088 -9.270 1.00 33.33 H new ATOM 247 N VAL A 17 2.565 9.461 -5.593 1.00 55.11 N ATOM 248 CA VAL A 17 3.566 9.702 -4.574 1.00 24.04 C ATOM 249 C VAL A 17 4.957 9.706 -5.205 1.00 74.35 C ATOM 250 O VAL A 17 5.278 8.826 -6.000 1.00 72.32 O ATOM 251 CB VAL A 17 3.474 8.612 -3.483 1.00 34.13 C ATOM 252 CG1 VAL A 17 4.583 8.750 -2.457 1.00 24.10 C ATOM 253 CG2 VAL A 17 2.115 8.656 -2.802 1.00 14.41 C ATOM 0 H VAL A 17 2.549 8.501 -5.937 1.00 55.11 H new ATOM 0 HA VAL A 17 3.387 10.674 -4.115 1.00 24.04 H new ATOM 0 HB VAL A 17 3.595 7.646 -3.972 1.00 34.13 H new ATOM 0 HG11 VAL A 17 4.484 7.966 -1.707 1.00 24.10 H new ATOM 0 HG12 VAL A 17 5.550 8.659 -2.952 1.00 24.10 H new ATOM 0 HG13 VAL A 17 4.513 9.725 -1.974 1.00 24.10 H new ATOM 0 HG21 VAL A 17 2.067 7.882 -2.036 1.00 14.41 H new ATOM 0 HG22 VAL A 17 1.971 9.633 -2.340 1.00 14.41 H new ATOM 0 HG23 VAL A 17 1.332 8.485 -3.541 1.00 14.41 H new ATOM 263 N PRO A 18 5.783 10.721 -4.889 1.00 3.33 N ATOM 264 CA PRO A 18 7.158 10.824 -5.399 1.00 22.24 C ATOM 265 C PRO A 18 7.961 9.538 -5.202 1.00 2.32 C ATOM 266 O PRO A 18 7.839 8.864 -4.177 1.00 51.31 O ATOM 267 CB PRO A 18 7.757 11.959 -4.570 1.00 0.35 C ATOM 268 CG PRO A 18 6.594 12.803 -4.188 1.00 23.30 C ATOM 269 CD PRO A 18 5.432 11.862 -4.023 1.00 12.54 C ATOM 0 HA PRO A 18 7.177 11.002 -6.474 1.00 22.24 H new ATOM 0 HB2 PRO A 18 8.274 11.576 -3.690 1.00 0.35 H new ATOM 0 HB3 PRO A 18 8.487 12.528 -5.146 1.00 0.35 H new ATOM 0 HG2 PRO A 18 6.792 13.344 -3.263 1.00 23.30 H new ATOM 0 HG3 PRO A 18 6.385 13.549 -4.955 1.00 23.30 H new ATOM 0 HD2 PRO A 18 5.310 11.554 -2.985 1.00 12.54 H new ATOM 0 HD3 PRO A 18 4.494 12.325 -4.331 1.00 12.54 H new ATOM 277 N PHE A 19 8.799 9.219 -6.183 1.00 2.31 N ATOM 278 CA PHE A 19 9.530 7.951 -6.209 1.00 73.04 C ATOM 279 C PHE A 19 10.386 7.728 -4.957 1.00 41.21 C ATOM 280 O PHE A 19 10.609 6.587 -4.554 1.00 1.35 O ATOM 281 CB PHE A 19 10.408 7.860 -7.467 1.00 75.22 C ATOM 282 CG PHE A 19 11.439 8.954 -7.590 1.00 63.12 C ATOM 283 CD1 PHE A 19 11.132 10.146 -8.228 1.00 1.51 C ATOM 284 CD2 PHE A 19 12.715 8.788 -7.071 1.00 61.14 C ATOM 285 CE1 PHE A 19 12.074 11.149 -8.344 1.00 11.23 C ATOM 286 CE2 PHE A 19 13.661 9.789 -7.185 1.00 63.22 C ATOM 287 CZ PHE A 19 13.340 10.971 -7.822 1.00 61.00 C ATOM 0 H PHE A 19 8.992 9.826 -6.979 1.00 2.31 H new ATOM 0 HA PHE A 19 8.778 7.162 -6.228 1.00 73.04 H new ATOM 0 HB2 PHE A 19 10.917 6.896 -7.471 1.00 75.22 H new ATOM 0 HB3 PHE A 19 9.764 7.884 -8.346 1.00 75.22 H new ATOM 0 HD1 PHE A 19 10.144 10.292 -8.639 1.00 1.51 H new ATOM 0 HD2 PHE A 19 12.972 7.865 -6.572 1.00 61.14 H new ATOM 0 HE1 PHE A 19 11.821 12.073 -8.843 1.00 11.23 H new ATOM 0 HE2 PHE A 19 14.650 9.647 -6.776 1.00 63.22 H new ATOM 0 HZ PHE A 19 14.077 11.755 -7.912 1.00 61.00 H new ATOM 297 N PHE A 20 10.855 8.804 -4.333 1.00 12.31 N ATOM 298 CA PHE A 20 11.759 8.673 -3.193 1.00 14.34 C ATOM 299 C PHE A 20 11.005 8.411 -1.889 1.00 64.50 C ATOM 300 O PHE A 20 11.616 8.109 -0.864 1.00 15.25 O ATOM 301 CB PHE A 20 12.661 9.904 -3.063 1.00 53.53 C ATOM 302 CG PHE A 20 11.924 11.208 -2.980 1.00 5.24 C ATOM 303 CD1 PHE A 20 11.491 11.698 -1.760 1.00 20.13 C ATOM 304 CD2 PHE A 20 11.671 11.944 -4.123 1.00 31.45 C ATOM 305 CE1 PHE A 20 10.821 12.899 -1.681 1.00 14.15 C ATOM 306 CE2 PHE A 20 11.001 13.145 -4.051 1.00 72.30 C ATOM 307 CZ PHE A 20 10.573 13.625 -2.828 1.00 45.34 C ATOM 0 H PHE A 20 10.629 9.764 -4.592 1.00 12.31 H new ATOM 0 HA PHE A 20 12.389 7.804 -3.382 1.00 14.34 H new ATOM 0 HB2 PHE A 20 13.280 9.793 -2.172 1.00 53.53 H new ATOM 0 HB3 PHE A 20 13.336 9.936 -3.918 1.00 53.53 H new ATOM 0 HD1 PHE A 20 11.681 11.132 -0.860 1.00 20.13 H new ATOM 0 HD2 PHE A 20 12.002 11.573 -5.082 1.00 31.45 H new ATOM 0 HE1 PHE A 20 10.490 13.272 -0.723 1.00 14.15 H new ATOM 0 HE2 PHE A 20 10.810 13.712 -4.950 1.00 72.30 H new ATOM 0 HZ PHE A 20 10.046 14.566 -2.770 1.00 45.34 H new ATOM 317 N VAL A 21 9.682 8.516 -1.927 1.00 32.25 N ATOM 318 CA VAL A 21 8.868 8.205 -0.757 1.00 71.12 C ATOM 319 C VAL A 21 7.879 7.086 -1.053 1.00 52.24 C ATOM 320 O VAL A 21 7.133 6.659 -0.173 1.00 54.52 O ATOM 321 CB VAL A 21 8.109 9.435 -0.213 1.00 32.31 C ATOM 322 CG1 VAL A 21 9.047 10.314 0.591 1.00 61.34 C ATOM 323 CG2 VAL A 21 7.479 10.233 -1.340 1.00 42.32 C ATOM 0 H VAL A 21 9.153 8.811 -2.748 1.00 32.25 H new ATOM 0 HA VAL A 21 9.565 7.876 0.014 1.00 71.12 H new ATOM 0 HB VAL A 21 7.309 9.079 0.437 1.00 32.31 H new ATOM 0 HG11 VAL A 21 8.501 11.178 0.970 1.00 61.34 H new ATOM 0 HG12 VAL A 21 9.451 9.745 1.428 1.00 61.34 H new ATOM 0 HG13 VAL A 21 9.864 10.652 -0.046 1.00 61.34 H new ATOM 0 HG21 VAL A 21 6.952 11.093 -0.927 1.00 42.32 H new ATOM 0 HG22 VAL A 21 8.257 10.578 -2.021 1.00 42.32 H new ATOM 0 HG23 VAL A 21 6.775 9.602 -1.883 1.00 42.32 H new ATOM 333 N ARG A 22 7.888 6.598 -2.292 1.00 15.24 N ATOM 334 CA ARG A 22 7.042 5.470 -2.666 1.00 43.53 C ATOM 335 C ARG A 22 7.410 4.237 -1.865 1.00 32.03 C ATOM 336 O ARG A 22 6.544 3.483 -1.435 1.00 21.23 O ATOM 337 CB ARG A 22 7.166 5.142 -4.154 1.00 62.20 C ATOM 338 CG ARG A 22 6.407 6.090 -5.052 1.00 62.24 C ATOM 339 CD ARG A 22 6.447 5.630 -6.500 1.00 2.33 C ATOM 340 NE ARG A 22 5.795 6.576 -7.402 1.00 64.03 N ATOM 341 CZ ARG A 22 5.486 6.303 -8.670 1.00 63.23 C ATOM 342 NH1 ARG A 22 5.700 5.090 -9.166 1.00 23.02 N ATOM 343 NH2 ARG A 22 4.943 7.238 -9.438 1.00 0.12 N ATOM 0 H ARG A 22 8.467 6.964 -3.048 1.00 15.24 H new ATOM 0 HA ARG A 22 6.013 5.760 -2.452 1.00 43.53 H new ATOM 0 HB2 ARG A 22 8.220 5.157 -4.433 1.00 62.20 H new ATOM 0 HB3 ARG A 22 6.805 4.128 -4.324 1.00 62.20 H new ATOM 0 HG2 ARG A 22 5.372 6.159 -4.719 1.00 62.24 H new ATOM 0 HG3 ARG A 22 6.835 7.089 -4.974 1.00 62.24 H new ATOM 0 HD2 ARG A 22 7.484 5.495 -6.807 1.00 2.33 H new ATOM 0 HD3 ARG A 22 5.961 4.658 -6.583 1.00 2.33 H new ATOM 0 HE ARG A 22 5.562 7.501 -7.040 1.00 64.03 H new ATOM 0 HH11 ARG A 22 6.103 4.362 -8.576 1.00 23.02 H new ATOM 0 HH12 ARG A 22 5.462 4.887 -10.137 1.00 23.02 H new ATOM 0 HH21 ARG A 22 4.761 8.167 -9.059 1.00 0.12 H new ATOM 0 HH22 ARG A 22 4.707 7.028 -10.408 1.00 0.12 H new ATOM 357 N LYS A 23 8.704 4.046 -1.667 1.00 14.21 N ATOM 358 CA LYS A 23 9.197 2.868 -0.976 1.00 11.24 C ATOM 359 C LYS A 23 8.833 2.932 0.504 1.00 52.42 C ATOM 360 O LYS A 23 8.614 1.907 1.148 1.00 55.10 O ATOM 361 CB LYS A 23 10.713 2.743 -1.146 1.00 43.43 C ATOM 362 CG LYS A 23 11.183 2.826 -2.592 1.00 20.33 C ATOM 363 CD LYS A 23 10.554 1.749 -3.463 1.00 1.25 C ATOM 364 CE LYS A 23 11.082 1.810 -4.889 1.00 0.55 C ATOM 365 NZ LYS A 23 12.533 1.494 -4.962 1.00 60.53 N ATOM 0 H LYS A 23 9.431 4.692 -1.975 1.00 14.21 H new ATOM 0 HA LYS A 23 8.726 1.987 -1.413 1.00 11.24 H new ATOM 0 HB2 LYS A 23 11.199 3.531 -0.571 1.00 43.43 H new ATOM 0 HB3 LYS A 23 11.039 1.793 -0.723 1.00 43.43 H new ATOM 0 HG2 LYS A 23 10.937 3.808 -2.997 1.00 20.33 H new ATOM 0 HG3 LYS A 23 12.268 2.730 -2.626 1.00 20.33 H new ATOM 0 HD2 LYS A 23 10.763 0.767 -3.038 1.00 1.25 H new ATOM 0 HD3 LYS A 23 9.471 1.870 -3.469 1.00 1.25 H new ATOM 0 HE2 LYS A 23 10.527 1.108 -5.511 1.00 0.55 H new ATOM 0 HE3 LYS A 23 10.907 2.805 -5.298 1.00 0.55 H new ATOM 0 HZ1 LYS A 23 12.800 1.314 -5.951 1.00 60.53 H new ATOM 0 HZ2 LYS A 23 13.082 2.298 -4.596 1.00 60.53 H new ATOM 0 HZ3 LYS A 23 12.733 0.649 -4.390 1.00 60.53 H new ATOM 379 N LYS A 24 8.760 4.153 1.027 1.00 55.53 N ATOM 380 CA LYS A 24 8.355 4.383 2.408 1.00 14.25 C ATOM 381 C LYS A 24 6.934 3.877 2.628 1.00 3.24 C ATOM 382 O LYS A 24 6.645 3.204 3.615 1.00 2.35 O ATOM 383 CB LYS A 24 8.443 5.879 2.732 1.00 64.23 C ATOM 384 CG LYS A 24 8.014 6.252 4.143 1.00 21.53 C ATOM 385 CD LYS A 24 8.117 7.755 4.361 1.00 63.50 C ATOM 386 CE LYS A 24 7.671 8.167 5.754 1.00 65.50 C ATOM 387 NZ LYS A 24 6.215 7.955 5.966 1.00 42.01 N ATOM 0 H LYS A 24 8.978 5.004 0.509 1.00 55.53 H new ATOM 0 HA LYS A 24 9.025 3.837 3.072 1.00 14.25 H new ATOM 0 HB2 LYS A 24 9.471 6.209 2.580 1.00 64.23 H new ATOM 0 HB3 LYS A 24 7.824 6.427 2.022 1.00 64.23 H new ATOM 0 HG2 LYS A 24 6.988 5.925 4.314 1.00 21.53 H new ATOM 0 HG3 LYS A 24 8.640 5.731 4.868 1.00 21.53 H new ATOM 0 HD2 LYS A 24 9.147 8.073 4.203 1.00 63.50 H new ATOM 0 HD3 LYS A 24 7.507 8.270 3.619 1.00 63.50 H new ATOM 0 HE2 LYS A 24 8.231 7.597 6.496 1.00 65.50 H new ATOM 0 HE3 LYS A 24 7.910 9.219 5.913 1.00 65.50 H new ATOM 0 HZ1 LYS A 24 5.935 8.358 6.883 1.00 42.01 H new ATOM 0 HZ2 LYS A 24 5.682 8.422 5.205 1.00 42.01 H new ATOM 0 HZ3 LYS A 24 6.008 6.936 5.958 1.00 42.01 H new ATOM 401 N VAL A 25 6.054 4.205 1.695 1.00 23.24 N ATOM 402 CA VAL A 25 4.669 3.774 1.772 1.00 23.33 C ATOM 403 C VAL A 25 4.529 2.296 1.398 1.00 11.33 C ATOM 404 O VAL A 25 3.951 1.515 2.148 1.00 21.03 O ATOM 405 CB VAL A 25 3.765 4.625 0.855 1.00 20.10 C ATOM 406 CG1 VAL A 25 2.308 4.225 1.019 1.00 75.21 C ATOM 407 CG2 VAL A 25 3.953 6.109 1.143 1.00 12.51 C ATOM 0 H VAL A 25 6.276 4.769 0.875 1.00 23.24 H new ATOM 0 HA VAL A 25 4.349 3.910 2.805 1.00 23.33 H new ATOM 0 HB VAL A 25 4.055 4.440 -0.179 1.00 20.10 H new ATOM 0 HG11 VAL A 25 1.687 4.836 0.364 1.00 75.21 H new ATOM 0 HG12 VAL A 25 2.187 3.174 0.756 1.00 75.21 H new ATOM 0 HG13 VAL A 25 2.003 4.377 2.054 1.00 75.21 H new ATOM 0 HG21 VAL A 25 3.307 6.692 0.486 1.00 12.51 H new ATOM 0 HG22 VAL A 25 3.694 6.314 2.182 1.00 12.51 H new ATOM 0 HG23 VAL A 25 4.993 6.385 0.967 1.00 12.51 H new ATOM 417 N ARG A 26 5.100 1.920 0.253 1.00 54.42 N ATOM 418 CA ARG A 26 4.910 0.581 -0.313 1.00 1.35 C ATOM 419 C ARG A 26 5.429 -0.510 0.623 1.00 63.01 C ATOM 420 O ARG A 26 4.771 -1.534 0.818 1.00 14.25 O ATOM 421 CB ARG A 26 5.590 0.478 -1.684 1.00 13.54 C ATOM 422 CG ARG A 26 5.208 -0.771 -2.466 1.00 23.13 C ATOM 423 CD ARG A 26 5.698 -0.705 -3.904 1.00 73.13 C ATOM 424 NE ARG A 26 5.195 -1.821 -4.705 1.00 71.31 N ATOM 425 CZ ARG A 26 4.581 -1.682 -5.881 1.00 51.22 C ATOM 426 NH1 ARG A 26 4.441 -0.481 -6.428 1.00 41.21 N ATOM 427 NH2 ARG A 26 4.115 -2.746 -6.517 1.00 65.33 N ATOM 0 H ARG A 26 5.701 2.527 -0.304 1.00 54.42 H new ATOM 0 HA ARG A 26 3.838 0.426 -0.436 1.00 1.35 H new ATOM 0 HB2 ARG A 26 5.333 1.358 -2.274 1.00 13.54 H new ATOM 0 HB3 ARG A 26 6.671 0.492 -1.545 1.00 13.54 H new ATOM 0 HG2 ARG A 26 5.630 -1.649 -1.978 1.00 23.13 H new ATOM 0 HG3 ARG A 26 4.125 -0.890 -2.456 1.00 23.13 H new ATOM 0 HD2 ARG A 26 5.380 0.236 -4.353 1.00 73.13 H new ATOM 0 HD3 ARG A 26 6.788 -0.712 -3.917 1.00 73.13 H new ATOM 0 HE ARG A 26 5.322 -2.765 -4.341 1.00 71.31 H new ATOM 0 HH11 ARG A 26 4.804 0.343 -5.949 1.00 41.21 H new ATOM 0 HH12 ARG A 26 3.970 -0.382 -7.328 1.00 41.21 H new ATOM 0 HH21 ARG A 26 4.225 -3.674 -6.108 1.00 65.33 H new ATOM 0 HH22 ARG A 26 3.646 -2.638 -7.416 1.00 65.33 H new ATOM 441 N LYS A 27 6.596 -0.291 1.211 1.00 71.10 N ATOM 442 CA LYS A 27 7.170 -1.263 2.135 1.00 1.44 C ATOM 443 C LYS A 27 6.367 -1.305 3.431 1.00 63.11 C ATOM 444 O LYS A 27 6.190 -2.366 4.032 1.00 35.15 O ATOM 445 CB LYS A 27 8.634 -0.926 2.426 1.00 43.23 C ATOM 446 CG LYS A 27 9.294 -1.856 3.435 1.00 14.05 C ATOM 447 CD LYS A 27 10.781 -1.560 3.611 1.00 35.35 C ATOM 448 CE LYS A 27 11.049 -0.248 4.344 1.00 4.05 C ATOM 449 NZ LYS A 27 10.698 0.949 3.532 1.00 11.41 N ATOM 0 H LYS A 27 7.162 0.545 1.067 1.00 71.10 H new ATOM 0 HA LYS A 27 7.128 -2.248 1.669 1.00 1.44 H new ATOM 0 HB2 LYS A 27 9.197 -0.961 1.493 1.00 43.23 H new ATOM 0 HB3 LYS A 27 8.694 0.097 2.797 1.00 43.23 H new ATOM 0 HG2 LYS A 27 8.791 -1.760 4.397 1.00 14.05 H new ATOM 0 HG3 LYS A 27 9.168 -2.889 3.110 1.00 14.05 H new ATOM 0 HD2 LYS A 27 11.245 -2.378 4.162 1.00 35.35 H new ATOM 0 HD3 LYS A 27 11.257 -1.525 2.631 1.00 35.35 H new ATOM 0 HE2 LYS A 27 10.477 -0.232 5.272 1.00 4.05 H new ATOM 0 HE3 LYS A 27 12.103 -0.199 4.618 1.00 4.05 H new ATOM 0 HZ1 LYS A 27 11.370 1.716 3.735 1.00 11.41 H new ATOM 0 HZ2 LYS A 27 10.743 0.708 2.521 1.00 11.41 H new ATOM 0 HZ3 LYS A 27 9.735 1.261 3.771 1.00 11.41 H new ATOM 463 N ASN A 28 5.861 -0.148 3.840 1.00 44.22 N ATOM 464 CA ASN A 28 5.080 -0.052 5.066 1.00 21.43 C ATOM 465 C ASN A 28 3.760 -0.796 4.889 1.00 12.55 C ATOM 466 O ASN A 28 3.354 -1.573 5.748 1.00 40.10 O ATOM 467 CB ASN A 28 4.820 1.414 5.422 1.00 13.23 C ATOM 468 CG ASN A 28 4.545 1.633 6.898 1.00 3.14 C ATOM 469 OD1 ASN A 28 4.023 0.763 7.594 1.00 30.45 O ATOM 470 ND2 ASN A 28 4.896 2.814 7.387 1.00 65.11 N ATOM 0 H ASN A 28 5.977 0.734 3.342 1.00 44.22 H new ATOM 0 HA ASN A 28 5.642 -0.507 5.882 1.00 21.43 H new ATOM 0 HB2 ASN A 28 5.683 2.011 5.128 1.00 13.23 H new ATOM 0 HB3 ASN A 28 3.970 1.776 4.843 1.00 13.23 H new ATOM 0 HD21 ASN A 28 4.736 3.026 8.372 1.00 65.11 H new ATOM 0 HD22 ASN A 28 5.327 3.510 6.779 1.00 65.11 H new ATOM 477 N THR A 29 3.107 -0.577 3.750 1.00 73.01 N ATOM 478 CA THR A 29 1.872 -1.280 3.433 1.00 33.13 C ATOM 479 C THR A 29 2.105 -2.775 3.291 1.00 31.23 C ATOM 480 O THR A 29 1.250 -3.579 3.659 1.00 12.50 O ATOM 481 CB THR A 29 1.240 -0.769 2.134 1.00 41.52 C ATOM 482 OG1 THR A 29 2.254 -0.505 1.161 1.00 2.54 O ATOM 483 CG2 THR A 29 0.416 0.481 2.367 1.00 71.31 C ATOM 0 H THR A 29 3.414 0.081 3.034 1.00 73.01 H new ATOM 0 HA THR A 29 1.195 -1.087 4.265 1.00 33.13 H new ATOM 0 HB THR A 29 0.574 -1.548 1.764 1.00 41.52 H new ATOM 0 HG1 THR A 29 1.842 -0.412 0.277 1.00 2.54 H new ATOM 0 HG21 THR A 29 -0.016 0.813 1.423 1.00 71.31 H new ATOM 0 HG22 THR A 29 -0.383 0.263 3.075 1.00 71.31 H new ATOM 0 HG23 THR A 29 1.054 1.267 2.771 1.00 71.31 H new ATOM 491 N ASP A 30 3.264 -3.144 2.749 1.00 22.32 N ATOM 492 CA ASP A 30 3.619 -4.548 2.609 1.00 12.21 C ATOM 493 C ASP A 30 3.600 -5.198 3.982 1.00 3.43 C ATOM 494 O ASP A 30 2.981 -6.232 4.181 1.00 13.13 O ATOM 495 CB ASP A 30 5.002 -4.703 1.961 1.00 64.01 C ATOM 496 CG ASP A 30 5.333 -6.146 1.603 1.00 52.34 C ATOM 497 OD1 ASP A 30 5.885 -6.871 2.464 1.00 14.51 O ATOM 498 OD2 ASP A 30 5.063 -6.552 0.450 1.00 54.13 O ATOM 0 H ASP A 30 3.967 -2.492 2.402 1.00 22.32 H new ATOM 0 HA ASP A 30 2.894 -5.039 1.959 1.00 12.21 H new ATOM 0 HB2 ASP A 30 5.045 -4.092 1.060 1.00 64.01 H new ATOM 0 HB3 ASP A 30 5.762 -4.320 2.643 1.00 64.01 H new ATOM 503 N ASN A 31 4.237 -4.542 4.944 1.00 73.32 N ATOM 504 CA ASN A 31 4.266 -5.041 6.311 1.00 41.33 C ATOM 505 C ASN A 31 2.894 -4.917 6.965 1.00 63.33 C ATOM 506 O ASN A 31 2.522 -5.743 7.798 1.00 13.23 O ATOM 507 CB ASN A 31 5.312 -4.295 7.148 1.00 22.34 C ATOM 508 CG ASN A 31 6.741 -4.730 6.853 1.00 62.41 C ATOM 509 OD1 ASN A 31 7.588 -4.744 7.745 1.00 54.32 O ATOM 510 ND2 ASN A 31 7.028 -5.076 5.605 1.00 73.13 N ATOM 0 H ASN A 31 4.739 -3.665 4.802 1.00 73.32 H new ATOM 0 HA ASN A 31 4.541 -6.095 6.270 1.00 41.33 H new ATOM 0 HB2 ASN A 31 5.220 -3.225 6.963 1.00 22.34 H new ATOM 0 HB3 ASN A 31 5.102 -4.454 8.206 1.00 22.34 H new ATOM 0 HD21 ASN A 31 7.975 -5.365 5.361 1.00 73.13 H new ATOM 0 HD22 ASN A 31 6.301 -5.053 4.889 1.00 73.13 H new ATOM 517 N TYR A 32 2.128 -3.905 6.567 1.00 72.02 N ATOM 518 CA TYR A 32 0.825 -3.664 7.171 1.00 40.44 C ATOM 519 C TYR A 32 -0.159 -4.763 6.794 1.00 74.04 C ATOM 520 O TYR A 32 -0.836 -5.329 7.651 1.00 44.34 O ATOM 521 CB TYR A 32 0.274 -2.306 6.733 1.00 54.55 C ATOM 522 CG TYR A 32 -1.080 -1.985 7.319 1.00 43.24 C ATOM 523 CD1 TYR A 32 -1.195 -1.521 8.620 1.00 1.13 C ATOM 524 CD2 TYR A 32 -2.242 -2.141 6.571 1.00 42.15 C ATOM 525 CE1 TYR A 32 -2.427 -1.224 9.162 1.00 11.12 C ATOM 526 CE2 TYR A 32 -3.479 -1.845 7.107 1.00 22.44 C ATOM 527 CZ TYR A 32 -3.564 -1.386 8.403 1.00 43.41 C ATOM 528 OH TYR A 32 -4.790 -1.085 8.943 1.00 72.01 O ATOM 0 H TYR A 32 2.386 -3.244 5.834 1.00 72.02 H new ATOM 0 HA TYR A 32 0.953 -3.665 8.254 1.00 40.44 H new ATOM 0 HB2 TYR A 32 0.979 -1.527 7.022 1.00 54.55 H new ATOM 0 HB3 TYR A 32 0.204 -2.285 5.645 1.00 54.55 H new ATOM 0 HD1 TYR A 32 -0.305 -1.390 9.218 1.00 1.13 H new ATOM 0 HD2 TYR A 32 -2.175 -2.500 5.554 1.00 42.15 H new ATOM 0 HE1 TYR A 32 -2.500 -0.866 10.178 1.00 11.12 H new ATOM 0 HE2 TYR A 32 -4.373 -1.972 6.515 1.00 22.44 H new ATOM 0 HH TYR A 32 -4.689 -0.372 9.607 1.00 72.01 H new ATOM 538 N ALA A 33 -0.223 -5.068 5.506 1.00 14.14 N ATOM 539 CA ALA A 33 -1.145 -6.075 5.009 1.00 15.31 C ATOM 540 C ALA A 33 -0.820 -7.445 5.596 1.00 41.13 C ATOM 541 O ALA A 33 -1.715 -8.199 5.958 1.00 4.52 O ATOM 542 CB ALA A 33 -1.122 -6.110 3.491 1.00 40.21 C ATOM 0 H ALA A 33 0.354 -4.631 4.787 1.00 14.14 H new ATOM 0 HA ALA A 33 -2.153 -5.809 5.328 1.00 15.31 H new ATOM 0 HB1 ALA A 33 -1.818 -6.869 3.134 1.00 40.21 H new ATOM 0 HB2 ALA A 33 -1.416 -5.136 3.100 1.00 40.21 H new ATOM 0 HB3 ALA A 33 -0.116 -6.350 3.148 1.00 40.21 H new ATOM 548 N ARG A 34 0.463 -7.753 5.725 1.00 61.03 N ATOM 549 CA ARG A 34 0.884 -9.017 6.327 1.00 4.14 C ATOM 550 C ARG A 34 0.474 -9.064 7.787 1.00 20.23 C ATOM 551 O ARG A 34 0.059 -10.105 8.295 1.00 53.41 O ATOM 552 CB ARG A 34 2.396 -9.192 6.210 1.00 33.21 C ATOM 553 CG ARG A 34 2.878 -9.077 4.786 1.00 62.42 C ATOM 554 CD ARG A 34 4.391 -9.006 4.693 1.00 34.15 C ATOM 555 NE ARG A 34 5.009 -10.322 4.577 1.00 11.25 N ATOM 556 CZ ARG A 34 5.977 -10.600 3.709 1.00 0.25 C ATOM 557 NH1 ARG A 34 6.405 -9.662 2.870 1.00 12.14 N ATOM 558 NH2 ARG A 34 6.506 -11.813 3.671 1.00 1.52 N ATOM 0 H ARG A 34 1.229 -7.151 5.424 1.00 61.03 H new ATOM 0 HA ARG A 34 0.395 -9.830 5.791 1.00 4.14 H new ATOM 0 HB2 ARG A 34 2.895 -8.440 6.822 1.00 33.21 H new ATOM 0 HB3 ARG A 34 2.679 -10.166 6.609 1.00 33.21 H new ATOM 0 HG2 ARG A 34 2.521 -9.933 4.214 1.00 62.42 H new ATOM 0 HG3 ARG A 34 2.446 -8.186 4.330 1.00 62.42 H new ATOM 0 HD2 ARG A 34 4.670 -8.401 3.831 1.00 34.15 H new ATOM 0 HD3 ARG A 34 4.782 -8.502 5.577 1.00 34.15 H new ATOM 0 HE ARG A 34 4.682 -11.067 5.193 1.00 11.25 H new ATOM 0 HH11 ARG A 34 5.991 -8.730 2.893 1.00 12.14 H new ATOM 0 HH12 ARG A 34 7.148 -9.874 2.204 1.00 12.14 H new ATOM 0 HH21 ARG A 34 6.171 -12.536 4.308 1.00 1.52 H new ATOM 0 HH22 ARG A 34 7.249 -12.025 3.005 1.00 1.52 H new ATOM 572 N GLU A 35 0.570 -7.920 8.447 1.00 32.42 N ATOM 573 CA GLU A 35 0.215 -7.821 9.850 1.00 72.12 C ATOM 574 C GLU A 35 -1.272 -8.111 10.059 1.00 51.11 C ATOM 575 O GLU A 35 -1.653 -8.800 11.008 1.00 32.33 O ATOM 576 CB GLU A 35 0.564 -6.434 10.395 1.00 61.13 C ATOM 577 CG GLU A 35 0.206 -6.243 11.859 1.00 42.44 C ATOM 578 CD GLU A 35 0.608 -4.882 12.384 1.00 74.41 C ATOM 579 OE1 GLU A 35 1.771 -4.721 12.797 1.00 72.25 O ATOM 580 OE2 GLU A 35 -0.240 -3.963 12.393 1.00 52.41 O ATOM 0 H GLU A 35 0.892 -7.046 8.030 1.00 32.42 H new ATOM 0 HA GLU A 35 0.791 -8.568 10.397 1.00 72.12 H new ATOM 0 HB2 GLU A 35 1.633 -6.262 10.266 1.00 61.13 H new ATOM 0 HB3 GLU A 35 0.046 -5.680 9.802 1.00 61.13 H new ATOM 0 HG2 GLU A 35 -0.868 -6.375 11.987 1.00 42.44 H new ATOM 0 HG3 GLU A 35 0.694 -7.016 12.452 1.00 42.44 H new ATOM 587 N ILE A 36 -2.107 -7.592 9.162 1.00 41.21 N ATOM 588 CA ILE A 36 -3.551 -7.774 9.271 1.00 41.14 C ATOM 589 C ILE A 36 -4.004 -9.095 8.647 1.00 40.54 C ATOM 590 O ILE A 36 -5.117 -9.556 8.899 1.00 23.44 O ATOM 591 CB ILE A 36 -4.333 -6.605 8.626 1.00 14.21 C ATOM 592 CG1 ILE A 36 -4.075 -6.535 7.119 1.00 40.34 C ATOM 593 CG2 ILE A 36 -3.956 -5.289 9.293 1.00 54.21 C ATOM 594 CD1 ILE A 36 -4.896 -5.478 6.410 1.00 34.34 C ATOM 0 H ILE A 36 -1.809 -7.044 8.355 1.00 41.21 H new ATOM 0 HA ILE A 36 -3.774 -7.794 10.338 1.00 41.14 H new ATOM 0 HB ILE A 36 -5.398 -6.783 8.776 1.00 14.21 H new ATOM 0 HG12 ILE A 36 -3.017 -6.335 6.949 1.00 40.34 H new ATOM 0 HG13 ILE A 36 -4.291 -7.508 6.677 1.00 40.34 H new ATOM 0 HG21 ILE A 36 -4.513 -4.474 8.830 1.00 54.21 H new ATOM 0 HG22 ILE A 36 -4.198 -5.337 10.355 1.00 54.21 H new ATOM 0 HG23 ILE A 36 -2.887 -5.113 9.172 1.00 54.21 H new ATOM 0 HD11 ILE A 36 -4.660 -5.487 5.346 1.00 34.34 H new ATOM 0 HD12 ILE A 36 -5.957 -5.688 6.548 1.00 34.34 H new ATOM 0 HD13 ILE A 36 -4.663 -4.497 6.825 1.00 34.34 H new ATOM 606 N GLY A 37 -3.146 -9.697 7.832 1.00 55.24 N ATOM 607 CA GLY A 37 -3.458 -10.988 7.242 1.00 1.52 C ATOM 608 C GLY A 37 -4.033 -10.872 5.842 1.00 0.12 C ATOM 609 O GLY A 37 -4.930 -11.626 5.467 1.00 22.34 O ATOM 0 H GLY A 37 -2.238 -9.315 7.568 1.00 55.24 H new ATOM 0 HA2 GLY A 37 -2.553 -11.595 7.209 1.00 1.52 H new ATOM 0 HA3 GLY A 37 -4.170 -11.511 7.880 1.00 1.52 H new ATOM 613 N GLU A 38 -3.513 -9.932 5.071 1.00 24.01 N ATOM 614 CA GLU A 38 -3.969 -9.704 3.711 1.00 31.13 C ATOM 615 C GLU A 38 -2.811 -9.881 2.730 1.00 4.10 C ATOM 616 O GLU A 38 -1.851 -9.112 2.749 1.00 75.04 O ATOM 617 CB GLU A 38 -4.550 -8.293 3.593 1.00 40.45 C ATOM 618 CG GLU A 38 -5.050 -7.942 2.202 1.00 4.34 C ATOM 619 CD GLU A 38 -6.270 -8.740 1.791 1.00 41.21 C ATOM 620 OE1 GLU A 38 -6.110 -9.869 1.284 1.00 53.41 O ATOM 621 OE2 GLU A 38 -7.400 -8.240 1.974 1.00 0.11 O ATOM 0 H GLU A 38 -2.764 -9.307 5.370 1.00 24.01 H new ATOM 0 HA GLU A 38 -4.744 -10.431 3.468 1.00 31.13 H new ATOM 0 HB2 GLU A 38 -5.373 -8.190 4.300 1.00 40.45 H new ATOM 0 HB3 GLU A 38 -3.787 -7.572 3.886 1.00 40.45 H new ATOM 0 HG2 GLU A 38 -5.289 -6.879 2.166 1.00 4.34 H new ATOM 0 HG3 GLU A 38 -4.251 -8.114 1.481 1.00 4.34 H new ATOM 628 N PRO A 39 -2.865 -10.919 1.886 1.00 61.12 N ATOM 629 CA PRO A 39 -1.824 -11.190 0.891 1.00 71.25 C ATOM 630 C PRO A 39 -1.865 -10.219 -0.288 1.00 65.11 C ATOM 631 O PRO A 39 -0.862 -10.025 -0.979 1.00 44.23 O ATOM 632 CB PRO A 39 -2.135 -12.618 0.411 1.00 14.12 C ATOM 633 CG PRO A 39 -3.197 -13.136 1.327 1.00 25.11 C ATOM 634 CD PRO A 39 -3.924 -11.932 1.847 1.00 21.21 C ATOM 0 HA PRO A 39 -0.828 -11.076 1.320 1.00 71.25 H new ATOM 0 HB2 PRO A 39 -2.478 -12.616 -0.624 1.00 14.12 H new ATOM 0 HB3 PRO A 39 -1.245 -13.246 0.450 1.00 14.12 H new ATOM 0 HG2 PRO A 39 -3.877 -13.803 0.797 1.00 25.11 H new ATOM 0 HG3 PRO A 39 -2.760 -13.710 2.144 1.00 25.11 H new ATOM 0 HD2 PRO A 39 -4.744 -11.638 1.192 1.00 21.21 H new ATOM 0 HD3 PRO A 39 -4.352 -12.110 2.833 1.00 21.21 H new ATOM 642 N VAL A 40 -3.019 -9.606 -0.514 1.00 3.42 N ATOM 643 CA VAL A 40 -3.201 -8.738 -1.670 1.00 21.41 C ATOM 644 C VAL A 40 -3.531 -7.309 -1.246 1.00 12.00 C ATOM 645 O VAL A 40 -4.598 -7.046 -0.692 1.00 44.13 O ATOM 646 CB VAL A 40 -4.323 -9.261 -2.594 1.00 24.52 C ATOM 647 CG1 VAL A 40 -4.451 -8.392 -3.836 1.00 74.23 C ATOM 648 CG2 VAL A 40 -4.073 -10.712 -2.979 1.00 72.52 C ATOM 0 H VAL A 40 -3.840 -9.693 0.085 1.00 3.42 H new ATOM 0 HA VAL A 40 -2.258 -8.740 -2.216 1.00 21.41 H new ATOM 0 HB VAL A 40 -5.263 -9.210 -2.045 1.00 24.52 H new ATOM 0 HG11 VAL A 40 -5.247 -8.780 -4.471 1.00 74.23 H new ATOM 0 HG12 VAL A 40 -4.687 -7.369 -3.542 1.00 74.23 H new ATOM 0 HG13 VAL A 40 -3.510 -8.403 -4.386 1.00 74.23 H new ATOM 0 HG21 VAL A 40 -4.876 -11.059 -3.630 1.00 72.52 H new ATOM 0 HG22 VAL A 40 -3.121 -10.790 -3.504 1.00 72.52 H new ATOM 0 HG23 VAL A 40 -4.043 -11.327 -2.080 1.00 72.52 H new ATOM 658 N VAL A 41 -2.617 -6.388 -1.521 1.00 42.43 N ATOM 659 CA VAL A 41 -2.828 -4.984 -1.202 1.00 1.31 C ATOM 660 C VAL A 41 -3.767 -4.351 -2.223 1.00 22.54 C ATOM 661 O VAL A 41 -3.397 -4.131 -3.382 1.00 52.32 O ATOM 662 CB VAL A 41 -1.500 -4.191 -1.159 1.00 54.13 C ATOM 663 CG1 VAL A 41 -1.760 -2.711 -0.909 1.00 62.15 C ATOM 664 CG2 VAL A 41 -0.572 -4.751 -0.091 1.00 34.40 C ATOM 0 H VAL A 41 -1.721 -6.589 -1.965 1.00 42.43 H new ATOM 0 HA VAL A 41 -3.275 -4.941 -0.209 1.00 1.31 H new ATOM 0 HB VAL A 41 -1.015 -4.296 -2.129 1.00 54.13 H new ATOM 0 HG11 VAL A 41 -0.812 -2.174 -0.883 1.00 62.15 H new ATOM 0 HG12 VAL A 41 -2.382 -2.310 -1.710 1.00 62.15 H new ATOM 0 HG13 VAL A 41 -2.273 -2.588 0.045 1.00 62.15 H new ATOM 0 HG21 VAL A 41 0.355 -4.179 -0.078 1.00 34.40 H new ATOM 0 HG22 VAL A 41 -1.055 -4.681 0.884 1.00 34.40 H new ATOM 0 HG23 VAL A 41 -0.351 -5.795 -0.312 1.00 34.40 H new ATOM 674 N THR A 42 -4.991 -4.097 -1.796 1.00 40.31 N ATOM 675 CA THR A 42 -5.983 -3.466 -2.643 1.00 3.30 C ATOM 676 C THR A 42 -6.111 -1.986 -2.302 1.00 43.25 C ATOM 677 O THR A 42 -5.373 -1.474 -1.455 1.00 42.11 O ATOM 678 CB THR A 42 -7.347 -4.156 -2.473 1.00 15.32 C ATOM 679 OG1 THR A 42 -7.667 -4.262 -1.081 1.00 14.22 O ATOM 680 CG2 THR A 42 -7.337 -5.538 -3.101 1.00 2.03 C ATOM 0 H THR A 42 -5.322 -4.321 -0.858 1.00 40.31 H new ATOM 0 HA THR A 42 -5.660 -3.564 -3.679 1.00 3.30 H new ATOM 0 HB THR A 42 -8.102 -3.552 -2.977 1.00 15.32 H new ATOM 0 HG1 THR A 42 -8.537 -4.701 -0.978 1.00 14.22 H new ATOM 0 HG21 THR A 42 -8.313 -6.005 -2.968 1.00 2.03 H new ATOM 0 HG22 THR A 42 -7.118 -5.452 -4.165 1.00 2.03 H new ATOM 0 HG23 THR A 42 -6.573 -6.150 -2.622 1.00 2.03 H new ATOM 688 N ALA A 43 -7.046 -1.304 -2.951 1.00 15.24 N ATOM 689 CA ALA A 43 -7.298 0.100 -2.667 1.00 15.43 C ATOM 690 C ALA A 43 -7.838 0.256 -1.254 1.00 21.14 C ATOM 691 O ALA A 43 -7.508 1.212 -0.555 1.00 55.25 O ATOM 692 CB ALA A 43 -8.275 0.682 -3.678 1.00 71.35 C ATOM 0 H ALA A 43 -7.642 -1.702 -3.677 1.00 15.24 H new ATOM 0 HA ALA A 43 -6.359 0.647 -2.746 1.00 15.43 H new ATOM 0 HB1 ALA A 43 -8.452 1.733 -3.450 1.00 71.35 H new ATOM 0 HB2 ALA A 43 -7.857 0.594 -4.681 1.00 71.35 H new ATOM 0 HB3 ALA A 43 -9.217 0.137 -3.629 1.00 71.35 H new ATOM 698 N ASP A 44 -8.649 -0.710 -0.835 1.00 23.11 N ATOM 699 CA ASP A 44 -9.216 -0.715 0.508 1.00 34.33 C ATOM 700 C ASP A 44 -8.122 -0.910 1.554 1.00 14.43 C ATOM 701 O ASP A 44 -8.091 -0.214 2.571 1.00 73.45 O ATOM 702 CB ASP A 44 -10.273 -1.818 0.636 1.00 20.54 C ATOM 703 CG ASP A 44 -10.803 -1.958 2.050 1.00 54.44 C ATOM 704 OD1 ASP A 44 -11.680 -1.160 2.441 1.00 32.35 O ATOM 705 OD2 ASP A 44 -10.340 -2.863 2.776 1.00 43.02 O ATOM 0 H ASP A 44 -8.929 -1.504 -1.411 1.00 23.11 H new ATOM 0 HA ASP A 44 -9.692 0.250 0.682 1.00 34.33 H new ATOM 0 HB2 ASP A 44 -11.101 -1.602 -0.039 1.00 20.54 H new ATOM 0 HB3 ASP A 44 -9.842 -2.767 0.318 1.00 20.54 H new ATOM 710 N VAL A 45 -7.217 -1.849 1.290 1.00 3.03 N ATOM 711 CA VAL A 45 -6.099 -2.109 2.191 1.00 54.35 C ATOM 712 C VAL A 45 -5.180 -0.894 2.276 1.00 13.13 C ATOM 713 O VAL A 45 -4.774 -0.487 3.364 1.00 73.41 O ATOM 714 CB VAL A 45 -5.282 -3.341 1.745 1.00 55.24 C ATOM 715 CG1 VAL A 45 -4.098 -3.575 2.674 1.00 21.12 C ATOM 716 CG2 VAL A 45 -6.169 -4.575 1.693 1.00 54.42 C ATOM 0 H VAL A 45 -7.236 -2.442 0.460 1.00 3.03 H new ATOM 0 HA VAL A 45 -6.521 -2.313 3.175 1.00 54.35 H new ATOM 0 HB VAL A 45 -4.894 -3.147 0.745 1.00 55.24 H new ATOM 0 HG11 VAL A 45 -3.539 -4.448 2.338 1.00 21.12 H new ATOM 0 HG12 VAL A 45 -3.447 -2.701 2.661 1.00 21.12 H new ATOM 0 HG13 VAL A 45 -4.459 -3.744 3.688 1.00 21.12 H new ATOM 0 HG21 VAL A 45 -5.578 -5.435 1.377 1.00 54.42 H new ATOM 0 HG22 VAL A 45 -6.586 -4.765 2.682 1.00 54.42 H new ATOM 0 HG23 VAL A 45 -6.979 -4.411 0.983 1.00 54.42 H new ATOM 726 N PHE A 46 -4.873 -0.305 1.123 1.00 0.14 N ATOM 727 CA PHE A 46 -4.043 0.895 1.070 1.00 71.41 C ATOM 728 C PHE A 46 -4.720 2.029 1.834 1.00 54.42 C ATOM 729 O PHE A 46 -4.068 2.797 2.537 1.00 4.33 O ATOM 730 CB PHE A 46 -3.809 1.310 -0.387 1.00 41.43 C ATOM 731 CG PHE A 46 -2.737 2.351 -0.580 1.00 33.33 C ATOM 732 CD1 PHE A 46 -3.004 3.702 -0.390 1.00 43.23 C ATOM 733 CD2 PHE A 46 -1.461 1.975 -0.966 1.00 21.24 C ATOM 734 CE1 PHE A 46 -2.017 4.651 -0.580 1.00 41.31 C ATOM 735 CE2 PHE A 46 -0.473 2.920 -1.159 1.00 22.41 C ATOM 736 CZ PHE A 46 -0.750 4.259 -0.966 1.00 21.23 C ATOM 0 H PHE A 46 -5.187 -0.640 0.212 1.00 0.14 H new ATOM 0 HA PHE A 46 -3.080 0.680 1.533 1.00 71.41 H new ATOM 0 HB2 PHE A 46 -3.545 0.424 -0.965 1.00 41.43 H new ATOM 0 HB3 PHE A 46 -4.744 1.691 -0.797 1.00 41.43 H new ATOM 0 HD1 PHE A 46 -3.994 4.014 -0.091 1.00 43.23 H new ATOM 0 HD2 PHE A 46 -1.236 0.930 -1.118 1.00 21.24 H new ATOM 0 HE1 PHE A 46 -2.236 5.697 -0.427 1.00 41.31 H new ATOM 0 HE2 PHE A 46 0.517 2.612 -1.461 1.00 22.41 H new ATOM 0 HZ PHE A 46 0.023 4.998 -1.117 1.00 21.23 H new ATOM 746 N ARG A 47 -6.036 2.110 1.690 1.00 1.44 N ATOM 747 CA ARG A 47 -6.839 3.113 2.381 1.00 61.44 C ATOM 748 C ARG A 47 -6.711 2.947 3.894 1.00 13.31 C ATOM 749 O ARG A 47 -6.403 3.900 4.610 1.00 30.34 O ATOM 750 CB ARG A 47 -8.302 2.971 1.955 1.00 4.02 C ATOM 751 CG ARG A 47 -9.198 4.137 2.341 1.00 61.11 C ATOM 752 CD ARG A 47 -8.787 5.420 1.636 1.00 34.25 C ATOM 753 NE ARG A 47 -7.893 6.231 2.458 1.00 35.31 N ATOM 754 CZ ARG A 47 -7.058 7.156 1.986 1.00 34.40 C ATOM 755 NH1 ARG A 47 -6.936 7.355 0.679 1.00 15.12 N ATOM 756 NH2 ARG A 47 -6.343 7.885 2.831 1.00 72.41 N ATOM 0 H ARG A 47 -6.577 1.485 1.093 1.00 1.44 H new ATOM 0 HA ARG A 47 -6.479 4.107 2.114 1.00 61.44 H new ATOM 0 HB2 ARG A 47 -8.339 2.846 0.873 1.00 4.02 H new ATOM 0 HB3 ARG A 47 -8.707 2.060 2.395 1.00 4.02 H new ATOM 0 HG2 ARG A 47 -10.232 3.900 2.091 1.00 61.11 H new ATOM 0 HG3 ARG A 47 -9.157 4.286 3.420 1.00 61.11 H new ATOM 0 HD2 ARG A 47 -8.293 5.175 0.696 1.00 34.25 H new ATOM 0 HD3 ARG A 47 -9.677 5.999 1.388 1.00 34.25 H new ATOM 0 HE ARG A 47 -7.909 6.078 3.466 1.00 35.31 H new ATOM 0 HH11 ARG A 47 -7.485 6.797 0.025 1.00 15.12 H new ATOM 0 HH12 ARG A 47 -6.294 8.066 0.329 1.00 15.12 H new ATOM 0 HH21 ARG A 47 -6.434 7.736 3.836 1.00 72.41 H new ATOM 0 HH22 ARG A 47 -5.702 8.595 2.476 1.00 72.41 H new ATOM 770 N LYS A 48 -6.929 1.721 4.365 1.00 23.51 N ATOM 771 CA LYS A 48 -6.828 1.405 5.789 1.00 64.05 C ATOM 772 C LYS A 48 -5.413 1.638 6.300 1.00 45.44 C ATOM 773 O LYS A 48 -5.218 2.153 7.403 1.00 4.42 O ATOM 774 CB LYS A 48 -7.241 -0.046 6.041 1.00 15.23 C ATOM 775 CG LYS A 48 -8.724 -0.294 5.846 1.00 35.11 C ATOM 776 CD LYS A 48 -9.040 -1.778 5.823 1.00 61.33 C ATOM 777 CE LYS A 48 -10.535 -2.023 5.737 1.00 73.43 C ATOM 778 NZ LYS A 48 -10.844 -3.429 5.373 1.00 21.53 N ATOM 0 H LYS A 48 -7.178 0.925 3.777 1.00 23.51 H new ATOM 0 HA LYS A 48 -7.503 2.068 6.330 1.00 64.05 H new ATOM 0 HB2 LYS A 48 -6.680 -0.697 5.370 1.00 15.23 H new ATOM 0 HB3 LYS A 48 -6.965 -0.323 7.058 1.00 15.23 H new ATOM 0 HG2 LYS A 48 -9.283 0.186 6.649 1.00 35.11 H new ATOM 0 HG3 LYS A 48 -9.051 0.163 4.912 1.00 35.11 H new ATOM 0 HD2 LYS A 48 -8.544 -2.244 4.972 1.00 61.33 H new ATOM 0 HD3 LYS A 48 -8.643 -2.250 6.722 1.00 61.33 H new ATOM 0 HE2 LYS A 48 -10.998 -1.786 6.695 1.00 73.43 H new ATOM 0 HE3 LYS A 48 -10.971 -1.352 4.997 1.00 73.43 H new ATOM 0 HZ1 LYS A 48 -11.805 -3.667 5.692 1.00 21.53 H new ATOM 0 HZ2 LYS A 48 -10.785 -3.541 4.341 1.00 21.53 H new ATOM 0 HZ3 LYS A 48 -10.160 -4.064 5.830 1.00 21.53 H new ATOM 792 N ALA A 49 -4.431 1.261 5.491 1.00 21.11 N ATOM 793 CA ALA A 49 -3.034 1.463 5.837 1.00 70.24 C ATOM 794 C ALA A 49 -2.720 2.945 5.954 1.00 13.22 C ATOM 795 O ALA A 49 -2.066 3.378 6.903 1.00 65.31 O ATOM 796 CB ALA A 49 -2.131 0.813 4.802 1.00 1.12 C ATOM 0 H ALA A 49 -4.580 0.812 4.587 1.00 21.11 H new ATOM 0 HA ALA A 49 -2.850 0.994 6.804 1.00 70.24 H new ATOM 0 HB1 ALA A 49 -1.088 0.974 5.076 1.00 1.12 H new ATOM 0 HB2 ALA A 49 -2.335 -0.257 4.762 1.00 1.12 H new ATOM 0 HB3 ALA A 49 -2.321 1.255 3.824 1.00 1.12 H new