USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 312 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 6 LYS NZ :NH3+ 139:sc= -1.23 (180deg=-4.02!) USER MOD Single : A 10 LYS NZ :NH3+ -127:sc= -0.489 (180deg=-2.29!) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.0074) USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc=-0.00723 X(o=-0.0072,f=0) USER MOD Single : A 24 MET CE :methyl -160:sc= -0.0718 (180deg=-0.404) USER MOD Single : A 25 GLN : amide:sc= -0.0384 X(o=-0.038,f=-0.038) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= -0.604 USER MOD Single : A 35 GLN : amide:sc= -0.651 K(o=-0.65,f=-2.1!) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 56 N ALA A 5 0.782 -0.412 -6.442 1.00 33.42 N ATOM 57 CA ALA A 5 1.956 -0.130 -7.258 1.00 73.53 C ATOM 58 C ALA A 5 1.848 -0.800 -8.624 1.00 63.21 C ATOM 59 O ALA A 5 2.256 -0.234 -9.639 1.00 32.13 O ATOM 60 CB ALA A 5 3.218 -0.587 -6.542 1.00 44.24 C ATOM 0 HA ALA A 5 2.010 0.947 -7.414 1.00 73.53 H new ATOM 0 HB1 ALA A 5 4.087 -0.370 -7.163 1.00 44.24 H new ATOM 0 HB2 ALA A 5 3.309 -0.059 -5.593 1.00 44.24 H new ATOM 0 HB3 ALA A 5 3.163 -1.660 -6.357 1.00 44.24 H new ATOM 66 N LYS A 6 1.298 -2.009 -8.643 1.00 71.32 N ATOM 67 CA LYS A 6 1.136 -2.757 -9.884 1.00 71.24 C ATOM 68 C LYS A 6 0.063 -2.125 -10.765 1.00 12.33 C ATOM 69 O LYS A 6 0.093 -2.256 -11.989 1.00 72.01 O ATOM 70 CB LYS A 6 0.771 -4.213 -9.583 1.00 51.50 C ATOM 71 CG LYS A 6 1.909 -5.011 -8.971 1.00 51.11 C ATOM 72 CD LYS A 6 2.860 -5.532 -10.035 1.00 72.35 C ATOM 73 CE LYS A 6 3.556 -6.807 -9.585 1.00 31.33 C ATOM 74 NZ LYS A 6 2.592 -7.924 -9.383 1.00 73.10 N ATOM 0 H LYS A 6 0.957 -2.492 -7.812 1.00 71.32 H new ATOM 0 HA LYS A 6 2.084 -2.730 -10.421 1.00 71.24 H new ATOM 0 HB2 LYS A 6 -0.081 -4.232 -8.904 1.00 51.50 H new ATOM 0 HB3 LYS A 6 0.454 -4.698 -10.506 1.00 51.50 H new ATOM 0 HG2 LYS A 6 2.457 -4.384 -8.267 1.00 51.11 H new ATOM 0 HG3 LYS A 6 1.503 -5.848 -8.403 1.00 51.11 H new ATOM 0 HD2 LYS A 6 2.308 -5.723 -10.955 1.00 72.35 H new ATOM 0 HD3 LYS A 6 3.606 -4.770 -10.262 1.00 72.35 H new ATOM 0 HE2 LYS A 6 4.298 -7.098 -10.329 1.00 31.33 H new ATOM 0 HE3 LYS A 6 4.093 -6.619 -8.656 1.00 31.33 H new ATOM 0 HZ1 LYS A 6 3.000 -8.806 -9.754 1.00 73.10 H new ATOM 0 HZ2 LYS A 6 2.396 -8.034 -8.368 1.00 73.10 H new ATOM 0 HZ3 LYS A 6 1.706 -7.713 -9.886 1.00 73.10 H new ATOM 88 N LEU A 7 -0.883 -1.437 -10.134 1.00 73.35 N ATOM 89 CA LEU A 7 -1.966 -0.782 -10.861 1.00 23.51 C ATOM 90 C LEU A 7 -1.537 0.597 -11.350 1.00 43.10 C ATOM 91 O LEU A 7 -1.678 0.921 -12.529 1.00 64.14 O ATOM 92 CB LEU A 7 -3.203 -0.658 -9.969 1.00 64.25 C ATOM 93 CG LEU A 7 -3.466 -1.828 -9.020 1.00 40.41 C ATOM 94 CD1 LEU A 7 -4.552 -1.468 -8.018 1.00 52.34 C ATOM 95 CD2 LEU A 7 -3.852 -3.074 -9.803 1.00 40.14 C ATOM 0 H LEU A 7 -0.922 -1.318 -9.122 1.00 73.35 H new ATOM 0 HA LEU A 7 -2.211 -1.394 -11.729 1.00 23.51 H new ATOM 0 HB2 LEU A 7 -3.109 0.251 -9.375 1.00 64.25 H new ATOM 0 HB3 LEU A 7 -4.076 -0.532 -10.609 1.00 64.25 H new ATOM 0 HG LEU A 7 -2.548 -2.039 -8.471 1.00 40.41 H new ATOM 0 HD11 LEU A 7 -4.726 -2.312 -7.351 1.00 52.34 H new ATOM 0 HD12 LEU A 7 -4.236 -0.603 -7.434 1.00 52.34 H new ATOM 0 HD13 LEU A 7 -5.473 -1.230 -8.550 1.00 52.34 H new ATOM 0 HD21 LEU A 7 -4.035 -3.896 -9.111 1.00 40.14 H new ATOM 0 HD22 LEU A 7 -4.756 -2.876 -10.379 1.00 40.14 H new ATOM 0 HD23 LEU A 7 -3.042 -3.344 -10.480 1.00 40.14 H new ATOM 107 N VAL A 8 -1.010 1.406 -10.436 1.00 12.20 N ATOM 108 CA VAL A 8 -0.557 2.750 -10.775 1.00 30.14 C ATOM 109 C VAL A 8 0.623 2.705 -11.738 1.00 43.34 C ATOM 110 O VAL A 8 0.875 3.661 -12.472 1.00 61.41 O ATOM 111 CB VAL A 8 -0.148 3.538 -9.516 1.00 15.20 C ATOM 112 CG1 VAL A 8 0.357 4.922 -9.893 1.00 42.33 C ATOM 113 CG2 VAL A 8 -1.316 3.634 -8.546 1.00 11.34 C ATOM 0 H VAL A 8 -0.886 1.154 -9.455 1.00 12.20 H new ATOM 0 HA VAL A 8 -1.395 3.255 -11.255 1.00 30.14 H new ATOM 0 HB VAL A 8 0.663 3.004 -9.021 1.00 15.20 H new ATOM 0 HG11 VAL A 8 0.641 5.464 -8.991 1.00 42.33 H new ATOM 0 HG12 VAL A 8 1.223 4.827 -10.548 1.00 42.33 H new ATOM 0 HG13 VAL A 8 -0.431 5.468 -10.411 1.00 42.33 H new ATOM 0 HG21 VAL A 8 -1.010 4.194 -7.662 1.00 11.34 H new ATOM 0 HG22 VAL A 8 -2.149 4.145 -9.029 1.00 11.34 H new ATOM 0 HG23 VAL A 8 -1.627 2.632 -8.251 1.00 11.34 H new ATOM 123 N ALA A 9 1.344 1.589 -11.731 1.00 70.33 N ATOM 124 CA ALA A 9 2.497 1.418 -12.607 1.00 33.11 C ATOM 125 C ALA A 9 2.106 1.596 -14.070 1.00 71.41 C ATOM 126 O ALA A 9 2.944 1.914 -14.913 1.00 65.15 O ATOM 127 CB ALA A 9 3.127 0.050 -12.389 1.00 52.22 C ATOM 0 H ALA A 9 1.150 0.789 -11.128 1.00 70.33 H new ATOM 0 HA ALA A 9 3.229 2.186 -12.358 1.00 33.11 H new ATOM 0 HB1 ALA A 9 3.987 -0.064 -13.049 1.00 52.22 H new ATOM 0 HB2 ALA A 9 3.451 -0.040 -11.352 1.00 52.22 H new ATOM 0 HB3 ALA A 9 2.395 -0.727 -12.609 1.00 52.22 H new ATOM 133 N LYS A 10 0.827 1.387 -14.366 1.00 3.24 N ATOM 134 CA LYS A 10 0.324 1.525 -15.727 1.00 71.31 C ATOM 135 C LYS A 10 -0.698 2.653 -15.818 1.00 11.41 C ATOM 136 O LYS A 10 -0.798 3.333 -16.839 1.00 45.54 O ATOM 137 CB LYS A 10 -0.308 0.211 -16.194 1.00 41.52 C ATOM 138 CG LYS A 10 0.576 -1.003 -15.969 1.00 45.23 C ATOM 139 CD LYS A 10 -0.107 -2.282 -16.423 1.00 44.13 C ATOM 140 CE LYS A 10 -0.110 -2.404 -17.939 1.00 54.24 C ATOM 141 NZ LYS A 10 -1.281 -1.713 -18.549 1.00 23.15 N ATOM 0 H LYS A 10 0.120 1.121 -13.680 1.00 3.24 H new ATOM 0 HA LYS A 10 1.165 1.768 -16.376 1.00 71.31 H new ATOM 0 HB2 LYS A 10 -1.252 0.065 -15.669 1.00 41.52 H new ATOM 0 HB3 LYS A 10 -0.542 0.288 -17.256 1.00 41.52 H new ATOM 0 HG2 LYS A 10 1.513 -0.877 -16.512 1.00 45.23 H new ATOM 0 HG3 LYS A 10 0.828 -1.080 -14.911 1.00 45.23 H new ATOM 0 HD2 LYS A 10 0.403 -3.142 -15.989 1.00 44.13 H new ATOM 0 HD3 LYS A 10 -1.132 -2.299 -16.053 1.00 44.13 H new ATOM 0 HE2 LYS A 10 0.811 -1.980 -18.339 1.00 54.24 H new ATOM 0 HE3 LYS A 10 -0.124 -3.457 -18.219 1.00 54.24 H new ATOM 0 HZ1 LYS A 10 -1.787 -2.373 -19.174 1.00 23.15 H new ATOM 0 HZ2 LYS A 10 -1.922 -1.387 -17.798 1.00 23.15 H new ATOM 0 HZ3 LYS A 10 -0.952 -0.896 -19.102 1.00 23.15 H new ATOM 155 N PHE A 11 -1.455 2.848 -14.743 1.00 41.11 N ATOM 156 CA PHE A 11 -2.469 3.895 -14.702 1.00 11.13 C ATOM 157 C PHE A 11 -1.834 5.258 -14.440 1.00 22.40 C ATOM 158 O PHE A 11 -1.885 6.151 -15.284 1.00 64.03 O ATOM 159 CB PHE A 11 -3.506 3.587 -13.620 1.00 15.30 C ATOM 160 CG PHE A 11 -4.261 2.310 -13.859 1.00 3.53 C ATOM 161 CD1 PHE A 11 -4.714 1.985 -15.127 1.00 31.02 C ATOM 162 CD2 PHE A 11 -4.517 1.436 -12.815 1.00 4.02 C ATOM 163 CE1 PHE A 11 -5.408 0.811 -15.350 1.00 72.41 C ATOM 164 CE2 PHE A 11 -5.210 0.260 -13.032 1.00 43.21 C ATOM 165 CZ PHE A 11 -5.657 -0.052 -14.301 1.00 31.31 C ATOM 0 H PHE A 11 -1.385 2.295 -13.889 1.00 41.11 H new ATOM 0 HA PHE A 11 -2.964 3.925 -15.673 1.00 11.13 H new ATOM 0 HB2 PHE A 11 -3.005 3.528 -12.654 1.00 15.30 H new ATOM 0 HB3 PHE A 11 -4.215 4.413 -13.561 1.00 15.30 H new ATOM 0 HD1 PHE A 11 -4.523 2.657 -15.951 1.00 31.02 H new ATOM 0 HD2 PHE A 11 -4.171 1.676 -11.820 1.00 4.02 H new ATOM 0 HE1 PHE A 11 -5.755 0.569 -16.344 1.00 72.41 H new ATOM 0 HE2 PHE A 11 -5.402 -0.414 -12.210 1.00 43.21 H new ATOM 0 HZ PHE A 11 -6.200 -0.969 -14.473 1.00 31.31 H new ATOM 175 N GLY A 12 -1.236 5.409 -13.262 1.00 64.31 N ATOM 176 CA GLY A 12 -0.600 6.664 -12.909 1.00 4.42 C ATOM 177 C GLY A 12 -1.257 7.332 -11.717 1.00 63.00 C ATOM 178 O GLY A 12 -2.291 6.873 -11.233 1.00 13.31 O ATOM 0 H GLY A 12 -1.181 4.684 -12.546 1.00 64.31 H new ATOM 0 HA2 GLY A 12 0.452 6.485 -12.687 1.00 4.42 H new ATOM 0 HA3 GLY A 12 -0.635 7.339 -13.764 1.00 4.42 H new ATOM 182 N TRP A 13 -0.655 8.416 -11.242 1.00 45.34 N ATOM 183 CA TRP A 13 -1.187 9.147 -10.098 1.00 54.00 C ATOM 184 C TRP A 13 -2.505 9.827 -10.452 1.00 75.30 C ATOM 185 O TRP A 13 -3.516 9.671 -9.766 1.00 23.33 O ATOM 186 CB TRP A 13 -0.176 10.188 -9.616 1.00 1.13 C ATOM 187 CG TRP A 13 1.249 9.768 -9.814 1.00 41.23 C ATOM 188 CD1 TRP A 13 2.194 10.405 -10.567 1.00 51.22 C ATOM 189 CD2 TRP A 13 1.890 8.617 -9.253 1.00 15.30 C ATOM 190 NE1 TRP A 13 3.383 9.719 -10.508 1.00 2.43 N ATOM 191 CE2 TRP A 13 3.223 8.619 -9.707 1.00 50.52 C ATOM 192 CE3 TRP A 13 1.467 7.586 -8.409 1.00 42.44 C ATOM 193 CZ2 TRP A 13 4.134 7.630 -9.346 1.00 54.11 C ATOM 194 CZ3 TRP A 13 2.372 6.605 -8.052 1.00 42.12 C ATOM 195 CH2 TRP A 13 3.693 6.633 -8.519 1.00 60.23 C ATOM 0 H TRP A 13 0.202 8.808 -11.631 1.00 45.34 H new ATOM 0 HA TRP A 13 -1.372 8.432 -9.296 1.00 54.00 H new ATOM 0 HB2 TRP A 13 -0.348 11.124 -10.147 1.00 1.13 H new ATOM 0 HB3 TRP A 13 -0.345 10.386 -8.558 1.00 1.13 H new ATOM 0 HD1 TRP A 13 2.031 11.314 -11.126 1.00 51.22 H new ATOM 0 HE1 TRP A 13 4.245 9.985 -10.983 1.00 2.43 H new ATOM 0 HE3 TRP A 13 0.451 7.557 -8.043 1.00 42.44 H new ATOM 0 HZ2 TRP A 13 5.152 7.649 -9.706 1.00 54.11 H new ATOM 0 HZ3 TRP A 13 2.056 5.803 -7.402 1.00 42.12 H new ATOM 0 HH2 TRP A 13 4.377 5.852 -8.220 1.00 60.23 H new ATOM 206 N PRO A 14 -2.499 10.599 -11.548 1.00 45.34 N ATOM 207 CA PRO A 14 -3.687 11.318 -12.018 1.00 61.53 C ATOM 208 C PRO A 14 -4.753 10.377 -12.569 1.00 31.43 C ATOM 209 O PRO A 14 -5.873 10.796 -12.864 1.00 24.52 O ATOM 210 CB PRO A 14 -3.141 12.217 -13.131 1.00 33.54 C ATOM 211 CG PRO A 14 -1.917 11.519 -13.615 1.00 54.12 C ATOM 212 CD PRO A 14 -1.330 10.831 -12.414 1.00 71.33 C ATOM 0 HA PRO A 14 -4.178 11.864 -11.213 1.00 61.53 H new ATOM 0 HB2 PRO A 14 -3.869 12.341 -13.933 1.00 33.54 H new ATOM 0 HB3 PRO A 14 -2.907 13.213 -12.756 1.00 33.54 H new ATOM 0 HG2 PRO A 14 -2.161 10.799 -14.396 1.00 54.12 H new ATOM 0 HG3 PRO A 14 -1.208 12.227 -14.044 1.00 54.12 H new ATOM 0 HD2 PRO A 14 -0.840 9.896 -12.686 1.00 71.33 H new ATOM 0 HD3 PRO A 14 -0.582 11.452 -11.921 1.00 71.33 H new ATOM 220 N PHE A 15 -4.399 9.103 -12.704 1.00 62.10 N ATOM 221 CA PHE A 15 -5.326 8.102 -13.220 1.00 3.23 C ATOM 222 C PHE A 15 -5.879 7.240 -12.089 1.00 72.21 C ATOM 223 O PHE A 15 -6.989 6.714 -12.182 1.00 23.41 O ATOM 224 CB PHE A 15 -4.630 7.218 -14.257 1.00 10.31 C ATOM 225 CG PHE A 15 -5.561 6.676 -15.303 1.00 60.14 C ATOM 226 CD1 PHE A 15 -6.293 5.523 -15.068 1.00 44.13 C ATOM 227 CD2 PHE A 15 -5.704 7.319 -16.523 1.00 20.34 C ATOM 228 CE1 PHE A 15 -7.151 5.021 -16.029 1.00 5.40 C ATOM 229 CE2 PHE A 15 -6.561 6.822 -17.487 1.00 5.02 C ATOM 230 CZ PHE A 15 -7.284 5.671 -17.240 1.00 43.42 C ATOM 0 H PHE A 15 -3.477 8.739 -12.463 1.00 62.10 H new ATOM 0 HA PHE A 15 -6.157 8.623 -13.696 1.00 3.23 H new ATOM 0 HB2 PHE A 15 -3.844 7.794 -14.745 1.00 10.31 H new ATOM 0 HB3 PHE A 15 -4.145 6.386 -13.747 1.00 10.31 H new ATOM 0 HD1 PHE A 15 -6.192 5.010 -14.123 1.00 44.13 H new ATOM 0 HD2 PHE A 15 -5.140 8.218 -16.722 1.00 20.34 H new ATOM 0 HE1 PHE A 15 -7.716 4.122 -15.833 1.00 5.40 H new ATOM 0 HE2 PHE A 15 -6.665 7.333 -18.433 1.00 5.02 H new ATOM 0 HZ PHE A 15 -7.952 5.280 -17.993 1.00 43.42 H new ATOM 240 N ILE A 16 -5.098 7.099 -11.024 1.00 11.45 N ATOM 241 CA ILE A 16 -5.510 6.302 -9.875 1.00 64.31 C ATOM 242 C ILE A 16 -6.300 7.141 -8.877 1.00 41.43 C ATOM 243 O ILE A 16 -7.170 6.631 -8.171 1.00 51.52 O ATOM 244 CB ILE A 16 -4.297 5.679 -9.158 1.00 41.32 C ATOM 245 CG1 ILE A 16 -4.758 4.624 -8.151 1.00 75.35 C ATOM 246 CG2 ILE A 16 -3.480 6.759 -8.465 1.00 11.34 C ATOM 247 CD1 ILE A 16 -4.989 3.261 -8.767 1.00 42.32 C ATOM 0 H ILE A 16 -4.176 7.526 -10.933 1.00 11.45 H new ATOM 0 HA ILE A 16 -6.146 5.504 -10.257 1.00 64.31 H new ATOM 0 HB ILE A 16 -3.665 5.193 -9.901 1.00 41.32 H new ATOM 0 HG12 ILE A 16 -4.011 4.535 -7.362 1.00 75.35 H new ATOM 0 HG13 ILE A 16 -5.681 4.962 -7.680 1.00 75.35 H new ATOM 0 HG21 ILE A 16 -2.626 6.304 -7.963 1.00 11.34 H new ATOM 0 HG22 ILE A 16 -3.125 7.477 -9.204 1.00 11.34 H new ATOM 0 HG23 ILE A 16 -4.102 7.271 -7.731 1.00 11.34 H new ATOM 0 HD11 ILE A 16 -5.314 2.563 -7.995 1.00 42.32 H new ATOM 0 HD12 ILE A 16 -5.758 3.335 -9.536 1.00 42.32 H new ATOM 0 HD13 ILE A 16 -4.062 2.902 -9.214 1.00 42.32 H new ATOM 259 N LYS A 17 -5.992 8.433 -8.825 1.00 55.00 N ATOM 260 CA LYS A 17 -6.675 9.346 -7.916 1.00 52.44 C ATOM 261 C LYS A 17 -8.106 9.605 -8.378 1.00 20.51 C ATOM 262 O LYS A 17 -8.956 10.028 -7.594 1.00 24.33 O ATOM 263 CB LYS A 17 -5.912 10.670 -7.822 1.00 31.53 C ATOM 264 CG LYS A 17 -6.045 11.538 -9.060 1.00 51.44 C ATOM 265 CD LYS A 17 -5.140 12.757 -8.987 1.00 15.04 C ATOM 266 CE LYS A 17 -5.633 13.872 -9.896 1.00 44.50 C ATOM 267 NZ LYS A 17 -4.903 15.148 -9.654 1.00 64.25 N ATOM 0 H LYS A 17 -5.274 8.871 -9.402 1.00 55.00 H new ATOM 0 HA LYS A 17 -6.708 8.881 -6.931 1.00 52.44 H new ATOM 0 HB2 LYS A 17 -6.273 11.227 -6.958 1.00 31.53 H new ATOM 0 HB3 LYS A 17 -4.857 10.460 -7.648 1.00 31.53 H new ATOM 0 HG2 LYS A 17 -5.797 10.952 -9.945 1.00 51.44 H new ATOM 0 HG3 LYS A 17 -7.081 11.859 -9.171 1.00 51.44 H new ATOM 0 HD2 LYS A 17 -5.095 13.117 -7.959 1.00 15.04 H new ATOM 0 HD3 LYS A 17 -4.126 12.476 -9.271 1.00 15.04 H new ATOM 0 HE2 LYS A 17 -5.508 13.574 -10.937 1.00 44.50 H new ATOM 0 HE3 LYS A 17 -6.700 14.027 -9.735 1.00 44.50 H new ATOM 0 HZ1 LYS A 17 -5.268 15.883 -10.293 1.00 64.25 H new ATOM 0 HZ2 LYS A 17 -5.043 15.446 -8.667 1.00 64.25 H new ATOM 0 HZ3 LYS A 17 -3.888 15.007 -9.833 1.00 64.25 H new ATOM 281 N LYS A 18 -8.367 9.346 -9.655 1.00 23.22 N ATOM 282 CA LYS A 18 -9.695 9.547 -10.221 1.00 52.10 C ATOM 283 C LYS A 18 -10.665 8.480 -9.725 1.00 75.20 C ATOM 284 O LYS A 18 -11.875 8.703 -9.673 1.00 32.44 O ATOM 285 CB LYS A 18 -9.630 9.521 -11.750 1.00 2.22 C ATOM 286 CG LYS A 18 -9.206 10.845 -12.363 1.00 23.51 C ATOM 287 CD LYS A 18 -10.342 11.853 -12.353 1.00 1.40 C ATOM 288 CE LYS A 18 -9.864 13.235 -12.772 1.00 1.35 C ATOM 289 NZ LYS A 18 -9.112 13.916 -11.681 1.00 14.21 N ATOM 0 H LYS A 18 -7.675 8.996 -10.318 1.00 23.22 H new ATOM 0 HA LYS A 18 -10.057 10.522 -9.895 1.00 52.10 H new ATOM 0 HB2 LYS A 18 -8.931 8.745 -12.063 1.00 2.22 H new ATOM 0 HB3 LYS A 18 -10.609 9.245 -12.142 1.00 2.22 H new ATOM 0 HG2 LYS A 18 -8.357 11.247 -11.811 1.00 23.51 H new ATOM 0 HG3 LYS A 18 -8.872 10.682 -13.388 1.00 23.51 H new ATOM 0 HD2 LYS A 18 -11.131 11.520 -13.027 1.00 1.40 H new ATOM 0 HD3 LYS A 18 -10.776 11.904 -11.354 1.00 1.40 H new ATOM 0 HE2 LYS A 18 -9.227 13.148 -13.652 1.00 1.35 H new ATOM 0 HE3 LYS A 18 -10.721 13.845 -13.058 1.00 1.35 H new ATOM 0 HZ1 LYS A 18 -8.847 14.874 -11.987 1.00 14.21 H new ATOM 0 HZ2 LYS A 18 -9.710 13.977 -10.832 1.00 14.21 H new ATOM 0 HZ3 LYS A 18 -8.253 13.373 -11.460 1.00 14.21 H new ATOM 303 N PHE A 19 -10.127 7.321 -9.361 1.00 33.34 N ATOM 304 CA PHE A 19 -10.946 6.219 -8.868 1.00 62.01 C ATOM 305 C PHE A 19 -10.256 5.504 -7.710 1.00 64.12 C ATOM 306 O PHE A 19 -10.344 4.283 -7.579 1.00 60.11 O ATOM 307 CB PHE A 19 -11.235 5.226 -9.996 1.00 5.20 C ATOM 308 CG PHE A 19 -12.192 5.752 -11.027 1.00 44.11 C ATOM 309 CD1 PHE A 19 -13.558 5.574 -10.878 1.00 64.23 C ATOM 310 CD2 PHE A 19 -11.725 6.425 -12.145 1.00 15.21 C ATOM 311 CE1 PHE A 19 -14.440 6.056 -11.826 1.00 53.12 C ATOM 312 CE2 PHE A 19 -12.603 6.910 -13.096 1.00 15.11 C ATOM 313 CZ PHE A 19 -13.963 6.726 -12.936 1.00 2.14 C ATOM 0 H PHE A 19 -9.128 7.120 -9.398 1.00 33.34 H new ATOM 0 HA PHE A 19 -11.888 6.632 -8.507 1.00 62.01 H new ATOM 0 HB2 PHE A 19 -10.297 4.960 -10.484 1.00 5.20 H new ATOM 0 HB3 PHE A 19 -11.642 4.310 -9.568 1.00 5.20 H new ATOM 0 HD1 PHE A 19 -13.937 5.053 -10.011 1.00 64.23 H new ATOM 0 HD2 PHE A 19 -10.663 6.572 -12.275 1.00 15.21 H new ATOM 0 HE1 PHE A 19 -15.502 5.909 -11.699 1.00 53.12 H new ATOM 0 HE2 PHE A 19 -12.226 7.432 -13.963 1.00 15.11 H new ATOM 0 HZ PHE A 19 -14.651 7.105 -13.677 1.00 2.14 H new ATOM 323 N TYR A 20 -9.568 6.273 -6.873 1.00 53.24 N ATOM 324 CA TYR A 20 -8.860 5.714 -5.728 1.00 51.20 C ATOM 325 C TYR A 20 -9.841 5.200 -4.679 1.00 31.02 C ATOM 326 O TYR A 20 -9.550 4.250 -3.952 1.00 10.15 O ATOM 327 CB TYR A 20 -7.939 6.766 -5.109 1.00 4.35 C ATOM 328 CG TYR A 20 -7.037 6.219 -4.025 1.00 12.11 C ATOM 329 CD1 TYR A 20 -5.977 5.376 -4.335 1.00 53.22 C ATOM 330 CD2 TYR A 20 -7.245 6.546 -2.690 1.00 52.05 C ATOM 331 CE1 TYR A 20 -5.152 4.873 -3.348 1.00 41.42 C ATOM 332 CE2 TYR A 20 -6.424 6.049 -1.697 1.00 2.11 C ATOM 333 CZ TYR A 20 -5.379 5.213 -2.031 1.00 20.12 C ATOM 334 OH TYR A 20 -4.558 4.715 -1.045 1.00 11.32 O ATOM 0 H TYR A 20 -9.486 7.285 -6.966 1.00 53.24 H new ATOM 0 HA TYR A 20 -8.259 4.875 -6.079 1.00 51.20 H new ATOM 0 HB2 TYR A 20 -7.324 7.206 -5.894 1.00 4.35 H new ATOM 0 HB3 TYR A 20 -8.547 7.569 -4.693 1.00 4.35 H new ATOM 0 HD1 TYR A 20 -5.795 5.109 -5.366 1.00 53.22 H new ATOM 0 HD2 TYR A 20 -8.063 7.200 -2.425 1.00 52.05 H new ATOM 0 HE1 TYR A 20 -4.334 4.217 -3.606 1.00 41.42 H new ATOM 0 HE2 TYR A 20 -6.599 6.313 -0.665 1.00 2.11 H new ATOM 0 HH TYR A 20 -4.853 5.051 -0.173 1.00 11.32 H new ATOM 344 N LYS A 21 -11.006 5.834 -4.607 1.00 13.43 N ATOM 345 CA LYS A 21 -12.034 5.442 -3.649 1.00 45.41 C ATOM 346 C LYS A 21 -12.642 4.095 -4.025 1.00 54.43 C ATOM 347 O LYS A 21 -13.149 3.372 -3.168 1.00 4.43 O ATOM 348 CB LYS A 21 -13.130 6.508 -3.581 1.00 5.23 C ATOM 349 CG LYS A 21 -13.871 6.534 -2.255 1.00 73.35 C ATOM 350 CD LYS A 21 -13.068 7.247 -1.180 1.00 72.45 C ATOM 351 CE LYS A 21 -13.148 8.758 -1.335 1.00 71.41 C ATOM 352 NZ LYS A 21 -12.746 9.465 -0.088 1.00 31.22 N ATOM 0 H LYS A 21 -11.263 6.622 -5.201 1.00 13.43 H new ATOM 0 HA LYS A 21 -11.566 5.349 -2.669 1.00 45.41 H new ATOM 0 HB2 LYS A 21 -12.685 7.487 -3.758 1.00 5.23 H new ATOM 0 HB3 LYS A 21 -13.846 6.333 -4.384 1.00 5.23 H new ATOM 0 HG2 LYS A 21 -14.831 7.033 -2.384 1.00 73.35 H new ATOM 0 HG3 LYS A 21 -14.082 5.514 -1.935 1.00 73.35 H new ATOM 0 HD2 LYS A 21 -13.440 6.961 -0.196 1.00 72.45 H new ATOM 0 HD3 LYS A 21 -12.027 6.929 -1.231 1.00 72.45 H new ATOM 0 HE2 LYS A 21 -12.503 9.074 -2.155 1.00 71.41 H new ATOM 0 HE3 LYS A 21 -14.166 9.042 -1.602 1.00 71.41 H new ATOM 0 HZ1 LYS A 21 -12.814 10.492 -0.234 1.00 31.22 H new ATOM 0 HZ2 LYS A 21 -13.377 9.183 0.689 1.00 31.22 H new ATOM 0 HZ3 LYS A 21 -11.766 9.214 0.153 1.00 31.22 H new ATOM 366 N GLN A 22 -12.588 3.765 -5.312 1.00 11.14 N ATOM 367 CA GLN A 22 -13.134 2.504 -5.800 1.00 0.23 C ATOM 368 C GLN A 22 -12.050 1.433 -5.872 1.00 13.50 C ATOM 369 O GLN A 22 -12.289 0.272 -5.540 1.00 61.12 O ATOM 370 CB GLN A 22 -13.768 2.698 -7.178 1.00 15.31 C ATOM 371 CG GLN A 22 -14.594 1.509 -7.641 1.00 20.43 C ATOM 372 CD GLN A 22 -15.982 1.489 -7.031 1.00 62.21 C ATOM 373 OE1 GLN A 22 -16.927 2.045 -7.592 1.00 4.14 O ATOM 374 NE2 GLN A 22 -16.113 0.846 -5.877 1.00 24.33 N ATOM 0 H GLN A 22 -12.172 4.353 -6.034 1.00 11.14 H new ATOM 0 HA GLN A 22 -13.900 2.173 -5.099 1.00 0.23 H new ATOM 0 HB2 GLN A 22 -14.403 3.584 -7.155 1.00 15.31 H new ATOM 0 HB3 GLN A 22 -12.981 2.889 -7.907 1.00 15.31 H new ATOM 0 HG2 GLN A 22 -14.679 1.532 -8.727 1.00 20.43 H new ATOM 0 HG3 GLN A 22 -14.074 0.587 -7.381 1.00 20.43 H new ATOM 0 HE21 GLN A 22 -15.303 0.399 -5.447 1.00 24.33 H new ATOM 0 HE22 GLN A 22 -17.024 0.799 -5.420 1.00 24.33 H new ATOM 383 N ILE A 23 -10.860 1.832 -6.308 1.00 20.02 N ATOM 384 CA ILE A 23 -9.740 0.906 -6.423 1.00 1.33 C ATOM 385 C ILE A 23 -9.244 0.471 -5.048 1.00 64.32 C ATOM 386 O ILE A 23 -9.180 -0.721 -4.749 1.00 61.44 O ATOM 387 CB ILE A 23 -8.570 1.533 -7.204 1.00 22.31 C ATOM 388 CG1 ILE A 23 -9.019 1.920 -8.614 1.00 41.13 C ATOM 389 CG2 ILE A 23 -7.395 0.568 -7.263 1.00 32.55 C ATOM 390 CD1 ILE A 23 -8.209 3.046 -9.218 1.00 53.13 C ATOM 0 H ILE A 23 -10.647 2.790 -6.587 1.00 20.02 H new ATOM 0 HA ILE A 23 -10.104 0.035 -6.968 1.00 1.33 H new ATOM 0 HB ILE A 23 -8.248 2.436 -6.685 1.00 22.31 H new ATOM 0 HG12 ILE A 23 -8.950 1.046 -9.261 1.00 41.13 H new ATOM 0 HG13 ILE A 23 -10.068 2.213 -8.585 1.00 41.13 H new ATOM 0 HG21 ILE A 23 -6.576 1.025 -7.818 1.00 32.55 H new ATOM 0 HG22 ILE A 23 -7.063 0.337 -6.251 1.00 32.55 H new ATOM 0 HG23 ILE A 23 -7.703 -0.351 -7.762 1.00 32.55 H new ATOM 0 HD11 ILE A 23 -8.583 3.267 -10.218 1.00 53.13 H new ATOM 0 HD12 ILE A 23 -8.298 3.934 -8.592 1.00 53.13 H new ATOM 0 HD13 ILE A 23 -7.162 2.749 -9.280 1.00 53.13 H new ATOM 402 N MET A 24 -8.895 1.445 -4.215 1.00 5.41 N ATOM 403 CA MET A 24 -8.407 1.162 -2.870 1.00 44.41 C ATOM 404 C MET A 24 -9.412 0.319 -2.093 1.00 73.43 C ATOM 405 O MET A 24 -9.045 -0.403 -1.167 1.00 21.13 O ATOM 406 CB MET A 24 -8.130 2.467 -2.120 1.00 33.32 C ATOM 407 CG MET A 24 -7.381 2.268 -0.812 1.00 51.51 C ATOM 408 SD MET A 24 -8.486 2.105 0.603 1.00 21.34 S ATOM 409 CE MET A 24 -7.748 0.709 1.449 1.00 2.24 C ATOM 0 H MET A 24 -8.941 2.437 -4.447 1.00 5.41 H new ATOM 0 HA MET A 24 -7.479 0.598 -2.959 1.00 44.41 H new ATOM 0 HB2 MET A 24 -7.552 3.131 -2.763 1.00 33.32 H new ATOM 0 HB3 MET A 24 -9.077 2.967 -1.915 1.00 33.32 H new ATOM 0 HG2 MET A 24 -6.758 1.376 -0.886 1.00 51.51 H new ATOM 0 HG3 MET A 24 -6.711 3.112 -0.649 1.00 51.51 H new ATOM 0 HE1 MET A 24 -8.481 0.262 2.121 1.00 2.24 H new ATOM 0 HE2 MET A 24 -7.427 -0.032 0.717 1.00 2.24 H new ATOM 0 HE3 MET A 24 -6.886 1.047 2.025 1.00 2.24 H new ATOM 419 N GLN A 25 -10.681 0.415 -2.477 1.00 40.25 N ATOM 420 CA GLN A 25 -11.739 -0.339 -1.815 1.00 63.13 C ATOM 421 C GLN A 25 -11.639 -1.824 -2.148 1.00 64.03 C ATOM 422 O GLN A 25 -12.091 -2.675 -1.381 1.00 42.45 O ATOM 423 CB GLN A 25 -13.111 0.197 -2.227 1.00 61.24 C ATOM 424 CG GLN A 25 -13.678 1.224 -1.261 1.00 41.43 C ATOM 425 CD GLN A 25 -14.168 0.602 0.031 1.00 3.24 C ATOM 426 OE1 GLN A 25 -15.062 -0.245 0.027 1.00 44.44 O ATOM 427 NE2 GLN A 25 -13.583 1.020 1.148 1.00 32.33 N ATOM 0 H GLN A 25 -11.001 1.007 -3.243 1.00 40.25 H new ATOM 0 HA GLN A 25 -11.618 -0.218 -0.739 1.00 63.13 H new ATOM 0 HB2 GLN A 25 -13.034 0.646 -3.217 1.00 61.24 H new ATOM 0 HB3 GLN A 25 -13.808 -0.637 -2.308 1.00 61.24 H new ATOM 0 HG2 GLN A 25 -12.912 1.966 -1.035 1.00 41.43 H new ATOM 0 HG3 GLN A 25 -14.502 1.752 -1.741 1.00 41.43 H new ATOM 0 HE21 GLN A 25 -12.846 1.724 1.105 1.00 32.33 H new ATOM 0 HE22 GLN A 25 -13.871 0.637 2.049 1.00 32.33 H new ATOM 436 N PHE A 26 -11.044 -2.129 -3.297 1.00 23.02 N ATOM 437 CA PHE A 26 -10.885 -3.512 -3.732 1.00 55.22 C ATOM 438 C PHE A 26 -9.737 -4.188 -2.989 1.00 42.23 C ATOM 439 O PHE A 26 -9.835 -5.352 -2.601 1.00 21.21 O ATOM 440 CB PHE A 26 -10.636 -3.568 -5.241 1.00 24.33 C ATOM 441 CG PHE A 26 -11.767 -3.012 -6.057 1.00 31.01 C ATOM 442 CD1 PHE A 26 -13.079 -3.349 -5.766 1.00 54.14 C ATOM 443 CD2 PHE A 26 -11.519 -2.152 -7.114 1.00 44.13 C ATOM 444 CE1 PHE A 26 -14.122 -2.839 -6.517 1.00 32.15 C ATOM 445 CE2 PHE A 26 -12.558 -1.639 -7.868 1.00 5.52 C ATOM 446 CZ PHE A 26 -13.861 -1.982 -7.568 1.00 11.13 C ATOM 0 H PHE A 26 -10.664 -1.437 -3.943 1.00 23.02 H new ATOM 0 HA PHE A 26 -11.806 -4.047 -3.503 1.00 55.22 H new ATOM 0 HB2 PHE A 26 -9.726 -3.014 -5.472 1.00 24.33 H new ATOM 0 HB3 PHE A 26 -10.462 -4.603 -5.534 1.00 24.33 H new ATOM 0 HD1 PHE A 26 -13.289 -4.017 -4.944 1.00 54.14 H new ATOM 0 HD2 PHE A 26 -10.502 -1.879 -7.352 1.00 44.13 H new ATOM 0 HE1 PHE A 26 -15.140 -3.111 -6.282 1.00 32.15 H new ATOM 0 HE2 PHE A 26 -12.350 -0.971 -8.691 1.00 5.52 H new ATOM 0 HZ PHE A 26 -14.675 -1.581 -8.154 1.00 11.13 H new ATOM 456 N ILE A 27 -8.649 -3.449 -2.796 1.00 71.44 N ATOM 457 CA ILE A 27 -7.482 -3.977 -2.100 1.00 51.42 C ATOM 458 C ILE A 27 -7.872 -4.586 -0.758 1.00 23.50 C ATOM 459 O ILE A 27 -7.447 -5.690 -0.419 1.00 4.02 O ATOM 460 CB ILE A 27 -6.424 -2.882 -1.866 1.00 71.23 C ATOM 461 CG1 ILE A 27 -5.985 -2.273 -3.200 1.00 33.14 C ATOM 462 CG2 ILE A 27 -5.228 -3.453 -1.119 1.00 41.13 C ATOM 463 CD1 ILE A 27 -5.392 -3.281 -4.158 1.00 62.43 C ATOM 0 H ILE A 27 -8.552 -2.484 -3.112 1.00 71.44 H new ATOM 0 HA ILE A 27 -7.057 -4.752 -2.738 1.00 51.42 H new ATOM 0 HB ILE A 27 -6.866 -2.094 -1.256 1.00 71.23 H new ATOM 0 HG12 ILE A 27 -6.844 -1.796 -3.673 1.00 33.14 H new ATOM 0 HG13 ILE A 27 -5.251 -1.490 -3.009 1.00 33.14 H new ATOM 0 HG21 ILE A 27 -4.489 -2.668 -0.961 1.00 41.13 H new ATOM 0 HG22 ILE A 27 -5.554 -3.844 -0.155 1.00 41.13 H new ATOM 0 HG23 ILE A 27 -4.783 -4.257 -1.705 1.00 41.13 H new ATOM 0 HD11 ILE A 27 -5.103 -2.779 -5.082 1.00 62.43 H new ATOM 0 HD12 ILE A 27 -4.514 -3.740 -3.705 1.00 62.43 H new ATOM 0 HD13 ILE A 27 -6.131 -4.051 -4.379 1.00 62.43 H new ATOM 475 N GLY A 28 -8.686 -3.860 0.002 1.00 22.12 N ATOM 476 CA GLY A 28 -9.121 -4.346 1.298 1.00 31.43 C ATOM 477 C GLY A 28 -10.173 -5.432 1.187 1.00 62.32 C ATOM 478 O GLY A 28 -10.395 -6.188 2.132 1.00 33.11 O ATOM 0 H GLY A 28 -9.052 -2.944 -0.257 1.00 22.12 H new ATOM 0 HA2 GLY A 28 -8.261 -4.732 1.845 1.00 31.43 H new ATOM 0 HA3 GLY A 28 -9.521 -3.515 1.879 1.00 31.43 H new ATOM 482 N GLN A 29 -10.822 -5.509 0.030 1.00 41.45 N ATOM 483 CA GLN A 29 -11.858 -6.509 -0.200 1.00 42.22 C ATOM 484 C GLN A 29 -11.242 -7.876 -0.479 1.00 52.12 C ATOM 485 O GLN A 29 -11.832 -8.909 -0.167 1.00 34.14 O ATOM 486 CB GLN A 29 -12.750 -6.090 -1.370 1.00 14.13 C ATOM 487 CG GLN A 29 -13.718 -7.174 -1.815 1.00 71.33 C ATOM 488 CD GLN A 29 -15.026 -6.611 -2.336 1.00 21.32 C ATOM 489 OE1 GLN A 29 -15.046 -5.847 -3.301 1.00 3.43 O ATOM 490 NE2 GLN A 29 -16.128 -6.988 -1.698 1.00 52.31 N ATOM 0 H GLN A 29 -10.649 -4.891 -0.763 1.00 41.45 H new ATOM 0 HA GLN A 29 -12.465 -6.581 0.702 1.00 42.22 H new ATOM 0 HB2 GLN A 29 -13.316 -5.203 -1.085 1.00 14.13 H new ATOM 0 HB3 GLN A 29 -12.120 -5.808 -2.214 1.00 14.13 H new ATOM 0 HG2 GLN A 29 -13.250 -7.776 -2.594 1.00 71.33 H new ATOM 0 HG3 GLN A 29 -13.922 -7.840 -0.977 1.00 71.33 H new ATOM 0 HE21 GLN A 29 -16.065 -7.623 -0.902 1.00 52.31 H new ATOM 0 HE22 GLN A 29 -17.038 -6.642 -2.004 1.00 52.31 H new ATOM 499 N GLY A 30 -10.051 -7.874 -1.070 1.00 51.13 N ATOM 500 CA GLY A 30 -9.376 -9.120 -1.382 1.00 44.11 C ATOM 501 C GLY A 30 -9.269 -9.364 -2.874 1.00 61.03 C ATOM 502 O GLY A 30 -9.193 -10.510 -3.318 1.00 43.55 O ATOM 0 H GLY A 30 -9.542 -7.032 -1.338 1.00 51.13 H new ATOM 0 HA2 GLY A 30 -8.377 -9.107 -0.947 1.00 44.11 H new ATOM 0 HA3 GLY A 30 -9.915 -9.947 -0.919 1.00 44.11 H new ATOM 506 N TRP A 31 -9.265 -8.286 -3.649 1.00 51.34 N ATOM 507 CA TRP A 31 -9.169 -8.389 -5.101 1.00 41.32 C ATOM 508 C TRP A 31 -7.728 -8.635 -5.535 1.00 51.41 C ATOM 509 O TRP A 31 -6.786 -8.275 -4.828 1.00 63.24 O ATOM 510 CB TRP A 31 -9.703 -7.116 -5.760 1.00 3.52 C ATOM 511 CG TRP A 31 -11.187 -7.132 -5.968 1.00 62.02 C ATOM 512 CD1 TRP A 31 -12.109 -7.831 -5.242 1.00 64.05 C ATOM 513 CD2 TRP A 31 -11.919 -6.419 -6.970 1.00 54.52 C ATOM 514 NE1 TRP A 31 -13.370 -7.595 -5.733 1.00 73.11 N ATOM 515 CE2 TRP A 31 -13.281 -6.731 -6.792 1.00 73.34 C ATOM 516 CE3 TRP A 31 -11.558 -5.544 -7.999 1.00 21.41 C ATOM 517 CZ2 TRP A 31 -14.279 -6.201 -7.606 1.00 61.12 C ATOM 518 CZ3 TRP A 31 -12.549 -5.019 -8.806 1.00 32.31 C ATOM 519 CH2 TRP A 31 -13.896 -5.348 -8.606 1.00 35.14 C ATOM 0 H TRP A 31 -9.327 -7.331 -3.297 1.00 51.34 H new ATOM 0 HA TRP A 31 -9.775 -9.237 -5.421 1.00 41.32 H new ATOM 0 HB2 TRP A 31 -9.439 -6.258 -5.142 1.00 3.52 H new ATOM 0 HB3 TRP A 31 -9.210 -6.979 -6.722 1.00 3.52 H new ATOM 0 HD1 TRP A 31 -11.880 -8.474 -4.405 1.00 64.05 H new ATOM 0 HE1 TRP A 31 -14.233 -7.998 -5.368 1.00 73.11 H new ATOM 0 HE3 TRP A 31 -10.522 -5.283 -8.160 1.00 21.41 H new ATOM 0 HZ2 TRP A 31 -15.318 -6.454 -7.454 1.00 61.12 H new ATOM 0 HZ3 TRP A 31 -12.281 -4.343 -9.605 1.00 32.31 H new ATOM 0 HH2 TRP A 31 -14.647 -4.920 -9.253 1.00 35.14 H new ATOM 530 N THR A 32 -7.563 -9.249 -6.702 1.00 64.43 N ATOM 531 CA THR A 32 -6.236 -9.544 -7.230 1.00 13.03 C ATOM 532 C THR A 32 -5.715 -8.393 -8.082 1.00 53.50 C ATOM 533 O THR A 32 -6.483 -7.532 -8.515 1.00 65.45 O ATOM 534 CB THR A 32 -6.241 -10.832 -8.075 1.00 11.14 C ATOM 535 OG1 THR A 32 -6.887 -10.592 -9.330 1.00 0.11 O ATOM 536 CG2 THR A 32 -6.952 -11.958 -7.340 1.00 21.41 C ATOM 0 H THR A 32 -8.332 -9.552 -7.300 1.00 64.43 H new ATOM 0 HA THR A 32 -5.579 -9.684 -6.372 1.00 13.03 H new ATOM 0 HB THR A 32 -5.207 -11.130 -8.250 1.00 11.14 H new ATOM 0 HG1 THR A 32 -6.884 -11.415 -9.862 1.00 0.11 H new ATOM 0 HG21 THR A 32 -6.943 -12.857 -7.956 1.00 21.41 H new ATOM 0 HG22 THR A 32 -6.440 -12.158 -6.399 1.00 21.41 H new ATOM 0 HG23 THR A 32 -7.983 -11.667 -7.138 1.00 21.41 H new ATOM 544 N ILE A 33 -4.408 -8.383 -8.319 1.00 50.52 N ATOM 545 CA ILE A 33 -3.786 -7.337 -9.122 1.00 3.02 C ATOM 546 C ILE A 33 -4.383 -7.292 -10.524 1.00 44.03 C ATOM 547 O ILE A 33 -4.356 -6.256 -11.188 1.00 50.44 O ATOM 548 CB ILE A 33 -2.263 -7.542 -9.230 1.00 51.33 C ATOM 549 CG1 ILE A 33 -1.630 -7.568 -7.838 1.00 5.32 C ATOM 550 CG2 ILE A 33 -1.641 -6.445 -10.081 1.00 44.31 C ATOM 551 CD1 ILE A 33 -0.218 -8.112 -7.826 1.00 73.02 C ATOM 0 H ILE A 33 -3.759 -9.087 -7.967 1.00 50.52 H new ATOM 0 HA ILE A 33 -3.982 -6.392 -8.616 1.00 3.02 H new ATOM 0 HB ILE A 33 -2.073 -8.501 -9.712 1.00 51.33 H new ATOM 0 HG12 ILE A 33 -1.625 -6.557 -7.431 1.00 5.32 H new ATOM 0 HG13 ILE A 33 -2.250 -8.174 -7.177 1.00 5.32 H new ATOM 0 HG21 ILE A 33 -0.565 -6.603 -10.148 1.00 44.31 H new ATOM 0 HG22 ILE A 33 -2.075 -6.470 -11.081 1.00 44.31 H new ATOM 0 HG23 ILE A 33 -1.837 -5.475 -9.624 1.00 44.31 H new ATOM 0 HD11 ILE A 33 0.168 -8.101 -6.807 1.00 73.02 H new ATOM 0 HD12 ILE A 33 -0.219 -9.135 -8.202 1.00 73.02 H new ATOM 0 HD13 ILE A 33 0.416 -7.493 -8.460 1.00 73.02 H new ATOM 563 N ASP A 34 -4.922 -8.422 -10.968 1.00 41.11 N ATOM 564 CA ASP A 34 -5.529 -8.511 -12.291 1.00 62.42 C ATOM 565 C ASP A 34 -6.964 -7.995 -12.267 1.00 31.33 C ATOM 566 O ASP A 34 -7.452 -7.445 -13.253 1.00 51.03 O ATOM 567 CB ASP A 34 -5.502 -9.957 -12.791 1.00 43.54 C ATOM 568 CG ASP A 34 -4.181 -10.644 -12.504 1.00 53.14 C ATOM 569 OD1 ASP A 34 -3.154 -10.215 -13.070 1.00 53.13 O ATOM 570 OD2 ASP A 34 -4.175 -11.611 -11.715 1.00 20.55 O ATOM 0 H ASP A 34 -4.951 -9.289 -10.431 1.00 41.11 H new ATOM 0 HA ASP A 34 -4.950 -7.888 -12.972 1.00 62.42 H new ATOM 0 HB2 ASP A 34 -6.309 -10.517 -12.319 1.00 43.54 H new ATOM 0 HB3 ASP A 34 -5.690 -9.971 -13.865 1.00 43.54 H new ATOM 575 N GLN A 35 -7.634 -8.178 -11.134 1.00 31.45 N ATOM 576 CA GLN A 35 -9.014 -7.733 -10.982 1.00 52.41 C ATOM 577 C GLN A 35 -9.137 -6.238 -11.259 1.00 41.11 C ATOM 578 O GLN A 35 -10.029 -5.803 -11.989 1.00 22.45 O ATOM 579 CB GLN A 35 -9.522 -8.046 -9.573 1.00 42.35 C ATOM 580 CG GLN A 35 -9.951 -9.492 -9.389 1.00 22.30 C ATOM 581 CD GLN A 35 -11.088 -9.642 -8.397 1.00 44.13 C ATOM 582 OE1 GLN A 35 -10.881 -10.058 -7.257 1.00 12.12 O ATOM 583 NE2 GLN A 35 -12.297 -9.302 -8.827 1.00 73.53 N ATOM 0 H GLN A 35 -7.244 -8.631 -10.308 1.00 31.45 H new ATOM 0 HA GLN A 35 -9.624 -8.271 -11.708 1.00 52.41 H new ATOM 0 HB2 GLN A 35 -8.737 -7.814 -8.853 1.00 42.35 H new ATOM 0 HB3 GLN A 35 -10.365 -7.394 -9.347 1.00 42.35 H new ATOM 0 HG2 GLN A 35 -10.257 -9.901 -10.352 1.00 22.30 H new ATOM 0 HG3 GLN A 35 -9.098 -10.080 -9.050 1.00 22.30 H new ATOM 0 HE21 GLN A 35 -12.422 -8.962 -9.780 1.00 73.53 H new ATOM 0 HE22 GLN A 35 -13.101 -9.381 -8.204 1.00 73.53 H new ATOM 592 N ILE A 36 -8.237 -5.457 -10.672 1.00 45.43 N ATOM 593 CA ILE A 36 -8.244 -4.011 -10.857 1.00 12.20 C ATOM 594 C ILE A 36 -7.718 -3.630 -12.237 1.00 11.04 C ATOM 595 O ILE A 36 -8.369 -2.894 -12.978 1.00 25.02 O ATOM 596 CB ILE A 36 -7.398 -3.302 -9.783 1.00 43.44 C ATOM 597 CG1 ILE A 36 -7.939 -3.615 -8.387 1.00 2.00 C ATOM 598 CG2 ILE A 36 -7.383 -1.800 -10.027 1.00 52.11 C ATOM 599 CD1 ILE A 36 -7.338 -4.859 -7.771 1.00 63.02 C ATOM 0 H ILE A 36 -7.494 -5.801 -10.064 1.00 45.43 H new ATOM 0 HA ILE A 36 -9.280 -3.686 -10.764 1.00 12.20 H new ATOM 0 HB ILE A 36 -6.374 -3.671 -9.846 1.00 43.44 H new ATOM 0 HG12 ILE A 36 -7.745 -2.765 -7.732 1.00 2.00 H new ATOM 0 HG13 ILE A 36 -9.021 -3.734 -8.444 1.00 2.00 H new ATOM 0 HG21 ILE A 36 -6.781 -1.313 -9.260 1.00 52.11 H new ATOM 0 HG22 ILE A 36 -6.955 -1.595 -11.008 1.00 52.11 H new ATOM 0 HG23 ILE A 36 -8.402 -1.415 -9.988 1.00 52.11 H new ATOM 0 HD11 ILE A 36 -7.768 -5.019 -6.782 1.00 63.02 H new ATOM 0 HD12 ILE A 36 -7.554 -5.719 -8.404 1.00 63.02 H new ATOM 0 HD13 ILE A 36 -6.259 -4.736 -7.682 1.00 63.02 H new ATOM 611 N GLU A 37 -6.537 -4.138 -12.575 1.00 30.14 N ATOM 612 CA GLU A 37 -5.924 -3.851 -13.866 1.00 73.44 C ATOM 613 C GLU A 37 -6.899 -4.136 -15.006 1.00 2.22 C ATOM 614 O GLU A 37 -6.846 -3.498 -16.058 1.00 2.14 O ATOM 615 CB GLU A 37 -4.653 -4.683 -14.049 1.00 21.04 C ATOM 616 CG GLU A 37 -3.428 -4.075 -13.386 1.00 61.14 C ATOM 617 CD GLU A 37 -2.887 -2.880 -14.146 1.00 43.33 C ATOM 618 OE1 GLU A 37 -3.595 -2.375 -15.042 1.00 14.33 O ATOM 619 OE2 GLU A 37 -1.754 -2.449 -13.845 1.00 23.32 O ATOM 0 H GLU A 37 -5.986 -4.750 -11.973 1.00 30.14 H new ATOM 0 HA GLU A 37 -5.663 -2.793 -13.888 1.00 73.44 H new ATOM 0 HB2 GLU A 37 -4.819 -5.680 -13.641 1.00 21.04 H new ATOM 0 HB3 GLU A 37 -4.457 -4.803 -15.115 1.00 21.04 H new ATOM 0 HG2 GLU A 37 -3.682 -3.771 -12.371 1.00 61.14 H new ATOM 0 HG3 GLU A 37 -2.649 -4.833 -13.306 1.00 61.14 H new ATOM 626 N LYS A 38 -7.788 -5.099 -14.789 1.00 53.32 N ATOM 627 CA LYS A 38 -8.776 -5.469 -15.796 1.00 31.14 C ATOM 628 C LYS A 38 -10.056 -4.657 -15.627 1.00 10.34 C ATOM 629 O LYS A 38 -10.781 -4.416 -16.592 1.00 10.42 O ATOM 630 CB LYS A 38 -9.092 -6.964 -15.704 1.00 13.41 C ATOM 631 CG LYS A 38 -7.972 -7.855 -16.212 1.00 50.42 C ATOM 632 CD LYS A 38 -8.021 -8.004 -17.723 1.00 63.35 C ATOM 633 CE LYS A 38 -7.164 -9.169 -18.196 1.00 74.10 C ATOM 634 NZ LYS A 38 -7.702 -9.783 -19.442 1.00 23.02 N ATOM 0 H LYS A 38 -7.845 -5.638 -13.925 1.00 53.32 H new ATOM 0 HA LYS A 38 -8.356 -5.252 -16.778 1.00 31.14 H new ATOM 0 HB2 LYS A 38 -9.305 -7.219 -14.666 1.00 13.41 H new ATOM 0 HB3 LYS A 38 -9.997 -7.171 -16.275 1.00 13.41 H new ATOM 0 HG2 LYS A 38 -7.010 -7.435 -15.918 1.00 50.42 H new ATOM 0 HG3 LYS A 38 -8.047 -8.837 -15.746 1.00 50.42 H new ATOM 0 HD2 LYS A 38 -9.052 -8.157 -18.041 1.00 63.35 H new ATOM 0 HD3 LYS A 38 -7.676 -7.083 -18.192 1.00 63.35 H new ATOM 0 HE2 LYS A 38 -6.146 -8.823 -18.372 1.00 74.10 H new ATOM 0 HE3 LYS A 38 -7.113 -9.924 -17.412 1.00 74.10 H new ATOM 0 HZ1 LYS A 38 -7.091 -10.573 -19.732 1.00 23.02 H new ATOM 0 HZ2 LYS A 38 -8.664 -10.136 -19.267 1.00 23.02 H new ATOM 0 HZ3 LYS A 38 -7.727 -9.069 -20.198 1.00 23.02 H new ATOM 648 N TRP A 39 -10.326 -4.237 -14.396 1.00 53.31 N ATOM 649 CA TRP A 39 -11.519 -3.450 -14.102 1.00 5.31 C ATOM 650 C TRP A 39 -11.427 -2.065 -14.734 1.00 62.44 C ATOM 651 O TRP A 39 -12.384 -1.586 -15.344 1.00 44.21 O ATOM 652 CB TRP A 39 -11.710 -3.321 -12.590 1.00 23.42 C ATOM 653 CG TRP A 39 -12.951 -2.572 -12.209 1.00 63.04 C ATOM 654 CD1 TRP A 39 -14.204 -3.090 -12.050 1.00 53.23 C ATOM 655 CD2 TRP A 39 -13.057 -1.169 -11.943 1.00 22.45 C ATOM 656 NE1 TRP A 39 -15.084 -2.093 -11.701 1.00 25.34 N ATOM 657 CE2 TRP A 39 -14.404 -0.906 -11.627 1.00 32.20 C ATOM 658 CE3 TRP A 39 -12.145 -0.111 -11.937 1.00 43.33 C ATOM 659 CZ2 TRP A 39 -14.859 0.372 -11.312 1.00 24.54 C ATOM 660 CZ3 TRP A 39 -12.597 1.157 -11.624 1.00 74.13 C ATOM 661 CH2 TRP A 39 -13.944 1.389 -11.314 1.00 40.42 C ATOM 0 H TRP A 39 -9.736 -4.428 -13.586 1.00 53.31 H new ATOM 0 HA TRP A 39 -12.379 -3.967 -14.528 1.00 5.31 H new ATOM 0 HB2 TRP A 39 -11.746 -4.317 -12.149 1.00 23.42 H new ATOM 0 HB3 TRP A 39 -10.844 -2.815 -12.164 1.00 23.42 H new ATOM 0 HD1 TRP A 39 -14.465 -4.130 -12.179 1.00 53.23 H new ATOM 0 HE1 TRP A 39 -16.081 -2.217 -11.526 1.00 25.34 H new ATOM 0 HE3 TRP A 39 -11.105 -0.281 -12.173 1.00 43.33 H new ATOM 0 HZ2 TRP A 39 -15.897 0.554 -11.075 1.00 24.54 H new ATOM 0 HZ3 TRP A 39 -11.901 1.983 -11.618 1.00 74.13 H new ATOM 0 HH2 TRP A 39 -14.266 2.391 -11.072 1.00 40.42 H new