USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 282 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 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 GLN : amide:sc= -0.858 X(o=-0.86,f=-0.39) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 CYS SG : rot 55:sc= -0.373 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= -0.0234 X(o=-0.023,f=0) USER MOD Single : A 22 HIS : no HD1:sc= -4.44! C(o=-4.4!,f=-5.3!) USER MOD Single : A 26 ASN : amide:sc= -0.0536 X(o=-0.054,f=-0.04) USER MOD Single : A 30 GLN : amide:sc= -0.0149 X(o=-0.015,f=0) USER MOD Single : A 35 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 40 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 52 N TYR A 4 -5.021 2.101 -4.261 1.00 72.44 N ATOM 53 CA TYR A 4 -5.986 2.723 -5.160 1.00 71.32 C ATOM 54 C TYR A 4 -5.508 2.651 -6.607 1.00 63.01 C ATOM 55 O TYR A 4 -4.336 2.889 -6.898 1.00 73.23 O ATOM 56 CB TYR A 4 -6.221 4.180 -4.761 1.00 3.54 C ATOM 57 CG TYR A 4 -7.642 4.647 -4.980 1.00 11.14 C ATOM 58 CD1 TYR A 4 -8.649 4.316 -4.082 1.00 12.25 C ATOM 59 CD2 TYR A 4 -7.978 5.420 -6.084 1.00 43.15 C ATOM 60 CE1 TYR A 4 -9.949 4.740 -4.278 1.00 72.23 C ATOM 61 CE2 TYR A 4 -9.275 5.849 -6.288 1.00 42.45 C ATOM 62 CZ TYR A 4 -10.257 5.506 -5.383 1.00 10.31 C ATOM 63 OH TYR A 4 -11.551 5.931 -5.582 1.00 4.43 O ATOM 0 HA TYR A 4 -6.925 2.175 -5.079 1.00 71.32 H new ATOM 0 HB2 TYR A 4 -5.964 4.306 -3.709 1.00 3.54 H new ATOM 0 HB3 TYR A 4 -5.546 4.818 -5.332 1.00 3.54 H new ATOM 0 HD1 TYR A 4 -8.411 3.717 -3.216 1.00 12.25 H new ATOM 0 HD2 TYR A 4 -7.212 5.690 -6.795 1.00 43.15 H new ATOM 0 HE1 TYR A 4 -10.720 4.473 -3.570 1.00 72.23 H new ATOM 0 HE2 TYR A 4 -9.519 6.450 -7.152 1.00 42.45 H new ATOM 0 HH TYR A 4 -11.598 6.461 -6.405 1.00 4.43 H new ATOM 73 N GLY A 5 -6.425 2.321 -7.511 1.00 52.44 N ATOM 74 CA GLY A 5 -6.080 2.224 -8.918 1.00 4.45 C ATOM 75 C GLY A 5 -5.070 1.128 -9.192 1.00 22.30 C ATOM 76 O GLY A 5 -4.375 1.155 -10.208 1.00 32.31 O ATOM 0 H GLY A 5 -7.401 2.119 -7.294 1.00 52.44 H new ATOM 0 HA2 GLY A 5 -6.983 2.035 -9.498 1.00 4.45 H new ATOM 0 HA3 GLY A 5 -5.677 3.178 -9.257 1.00 4.45 H new ATOM 80 N TRP A 6 -4.987 0.162 -8.284 1.00 62.23 N ATOM 81 CA TRP A 6 -4.053 -0.948 -8.433 1.00 64.41 C ATOM 82 C TRP A 6 -4.642 -2.236 -7.867 1.00 53.44 C ATOM 83 O TRP A 6 -4.431 -2.564 -6.700 1.00 72.14 O ATOM 84 CB TRP A 6 -2.731 -0.627 -7.733 1.00 33.21 C ATOM 85 CG TRP A 6 -2.024 0.559 -8.315 1.00 3.03 C ATOM 86 CD1 TRP A 6 -1.758 1.743 -7.688 1.00 51.34 C ATOM 87 CD2 TRP A 6 -1.493 0.676 -9.639 1.00 74.44 C ATOM 88 NE1 TRP A 6 -1.095 2.589 -8.544 1.00 43.22 N ATOM 89 CE2 TRP A 6 -0.919 1.958 -9.747 1.00 33.50 C ATOM 90 CE3 TRP A 6 -1.446 -0.178 -10.744 1.00 64.44 C ATOM 91 CZ2 TRP A 6 -0.308 2.403 -10.916 1.00 3.23 C ATOM 92 CZ3 TRP A 6 -0.838 0.265 -11.904 1.00 15.53 C ATOM 93 CH2 TRP A 6 -0.275 1.546 -11.982 1.00 54.20 C ATOM 0 H TRP A 6 -5.555 0.125 -7.437 1.00 62.23 H new ATOM 0 HA TRP A 6 -3.867 -1.093 -9.497 1.00 64.41 H new ATOM 0 HB2 TRP A 6 -2.923 -0.444 -6.676 1.00 33.21 H new ATOM 0 HB3 TRP A 6 -2.076 -1.496 -7.792 1.00 33.21 H new ATOM 0 HD1 TRP A 6 -2.029 1.979 -6.670 1.00 51.34 H new ATOM 0 HE1 TRP A 6 -0.784 3.534 -8.320 1.00 43.22 H new ATOM 0 HE3 TRP A 6 -1.877 -1.167 -10.693 1.00 64.44 H new ATOM 0 HZ2 TRP A 6 0.125 3.390 -10.979 1.00 3.23 H new ATOM 0 HZ3 TRP A 6 -0.796 -0.387 -12.764 1.00 15.53 H new ATOM 0 HH2 TRP A 6 0.194 1.863 -12.902 1.00 54.20 H new ATOM 104 N GLN A 7 -5.381 -2.960 -8.702 1.00 13.42 N ATOM 105 CA GLN A 7 -6.001 -4.211 -8.283 1.00 34.04 C ATOM 106 C GLN A 7 -5.643 -5.343 -9.239 1.00 64.51 C ATOM 107 O GLN A 7 -4.797 -5.182 -10.118 1.00 74.54 O ATOM 108 CB GLN A 7 -7.521 -4.052 -8.209 1.00 20.12 C ATOM 109 CG GLN A 7 -8.194 -4.001 -9.571 1.00 32.22 C ATOM 110 CD GLN A 7 -9.703 -3.890 -9.472 1.00 41.12 C ATOM 111 OE1 GLN A 7 -10.436 -4.601 -10.160 1.00 43.05 O ATOM 112 NE2 GLN A 7 -10.176 -2.995 -8.613 1.00 41.52 N ATOM 0 H GLN A 7 -5.565 -2.702 -9.672 1.00 13.42 H new ATOM 0 HA GLN A 7 -5.620 -4.462 -7.293 1.00 34.04 H new ATOM 0 HB2 GLN A 7 -7.937 -4.882 -7.638 1.00 20.12 H new ATOM 0 HB3 GLN A 7 -7.756 -3.139 -7.662 1.00 20.12 H new ATOM 0 HG2 GLN A 7 -7.807 -3.150 -10.132 1.00 32.22 H new ATOM 0 HG3 GLN A 7 -7.936 -4.898 -10.134 1.00 32.22 H new ATOM 0 HE21 GLN A 7 -9.532 -2.427 -8.063 1.00 41.52 H new ATOM 0 HE22 GLN A 7 -11.183 -2.876 -8.503 1.00 41.52 H new ATOM 121 N GLY A 8 -6.291 -6.490 -9.061 1.00 33.44 N ATOM 122 CA GLY A 8 -6.026 -7.633 -9.915 1.00 33.21 C ATOM 123 C GLY A 8 -5.285 -8.739 -9.190 1.00 74.42 C ATOM 124 O GLY A 8 -5.690 -9.160 -8.105 1.00 64.54 O ATOM 0 H GLY A 8 -6.995 -6.648 -8.340 1.00 33.44 H new ATOM 0 HA2 GLY A 8 -6.969 -8.022 -10.299 1.00 33.21 H new ATOM 0 HA3 GLY A 8 -5.440 -7.311 -10.776 1.00 33.21 H new ATOM 128 N LEU A 9 -4.199 -9.213 -9.790 1.00 60.10 N ATOM 129 CA LEU A 9 -3.400 -10.279 -9.196 1.00 31.25 C ATOM 130 C LEU A 9 -2.700 -9.794 -7.930 1.00 60.12 C ATOM 131 O LEU A 9 -2.788 -10.428 -6.878 1.00 42.31 O ATOM 132 CB LEU A 9 -2.366 -10.789 -10.201 1.00 21.44 C ATOM 133 CG LEU A 9 -2.125 -12.299 -10.208 1.00 74.51 C ATOM 134 CD1 LEU A 9 -3.201 -13.007 -11.018 1.00 23.22 C ATOM 135 CD2 LEU A 9 -0.744 -12.617 -10.761 1.00 4.32 C ATOM 0 H LEU A 9 -3.851 -8.876 -10.688 1.00 60.10 H new ATOM 0 HA LEU A 9 -4.070 -11.096 -8.928 1.00 31.25 H new ATOM 0 HB2 LEU A 9 -2.680 -10.487 -11.200 1.00 21.44 H new ATOM 0 HB3 LEU A 9 -1.417 -10.291 -10.001 1.00 21.44 H new ATOM 0 HG LEU A 9 -2.175 -12.660 -9.181 1.00 74.51 H new ATOM 0 HD11 LEU A 9 -3.013 -14.081 -11.012 1.00 23.22 H new ATOM 0 HD12 LEU A 9 -4.178 -12.807 -10.578 1.00 23.22 H new ATOM 0 HD13 LEU A 9 -3.183 -12.641 -12.045 1.00 23.22 H new ATOM 0 HD21 LEU A 9 -0.591 -13.696 -10.758 1.00 4.32 H new ATOM 0 HD22 LEU A 9 -0.665 -12.242 -11.781 1.00 4.32 H new ATOM 0 HD23 LEU A 9 0.015 -12.141 -10.140 1.00 4.32 H new ATOM 147 N TYR A 10 -2.007 -8.666 -8.039 1.00 72.03 N ATOM 148 CA TYR A 10 -1.292 -8.096 -6.904 1.00 2.30 C ATOM 149 C TYR A 10 -1.168 -6.581 -7.043 1.00 35.32 C ATOM 150 O TYR A 10 -1.763 -5.825 -6.274 1.00 41.12 O ATOM 151 CB TYR A 10 0.098 -8.723 -6.783 1.00 1.31 C ATOM 152 CG TYR A 10 0.070 -10.195 -6.441 1.00 64.44 C ATOM 153 CD1 TYR A 10 -0.014 -10.621 -5.122 1.00 30.43 C ATOM 154 CD2 TYR A 10 0.128 -11.161 -7.439 1.00 54.11 C ATOM 155 CE1 TYR A 10 -0.039 -11.966 -4.805 1.00 42.23 C ATOM 156 CE2 TYR A 10 0.102 -12.508 -7.132 1.00 11.30 C ATOM 157 CZ TYR A 10 0.019 -12.905 -5.814 1.00 21.02 C ATOM 158 OH TYR A 10 -0.007 -14.245 -5.503 1.00 22.22 O ATOM 0 H TYR A 10 -1.925 -8.128 -8.902 1.00 72.03 H new ATOM 0 HA TYR A 10 -1.862 -8.315 -6.001 1.00 2.30 H new ATOM 0 HB2 TYR A 10 0.632 -8.587 -7.724 1.00 1.31 H new ATOM 0 HB3 TYR A 10 0.662 -8.191 -6.017 1.00 1.31 H new ATOM 0 HD1 TYR A 10 -0.061 -9.888 -4.330 1.00 30.43 H new ATOM 0 HD2 TYR A 10 0.195 -10.853 -8.472 1.00 54.11 H new ATOM 0 HE1 TYR A 10 -0.104 -12.280 -3.774 1.00 42.23 H new ATOM 0 HE2 TYR A 10 0.146 -13.246 -7.920 1.00 11.30 H new ATOM 0 HH TYR A 10 0.040 -14.773 -6.327 1.00 22.22 H new ATOM 168 N CYS A 11 -0.393 -6.146 -8.030 1.00 4.44 N ATOM 169 CA CYS A 11 -0.190 -4.722 -8.272 1.00 24.42 C ATOM 170 C CYS A 11 0.592 -4.496 -9.563 1.00 22.43 C ATOM 171 O CYS A 11 1.806 -4.696 -9.609 1.00 22.35 O ATOM 172 CB CYS A 11 0.552 -4.084 -7.095 1.00 74.14 C ATOM 173 SG CYS A 11 -0.486 -2.998 -6.064 1.00 64.11 S ATOM 0 H CYS A 11 0.105 -6.759 -8.676 1.00 4.44 H new ATOM 0 HA CYS A 11 -1.169 -4.253 -8.373 1.00 24.42 H new ATOM 0 HB2 CYS A 11 0.966 -4.874 -6.469 1.00 74.14 H new ATOM 0 HB3 CYS A 11 1.393 -3.507 -7.479 1.00 74.14 H new ATOM 0 HG CYS A 11 -1.528 -3.657 -5.653 1.00 64.11 H new ATOM 178 N ASP A 12 -0.112 -4.079 -10.609 1.00 10.43 N ATOM 179 CA ASP A 12 0.515 -3.824 -11.900 1.00 42.13 C ATOM 180 C ASP A 12 -0.493 -3.248 -12.890 1.00 21.21 C ATOM 181 O ASP A 12 -0.159 -2.385 -13.702 1.00 11.12 O ATOM 182 CB ASP A 12 1.120 -5.112 -12.461 1.00 31.24 C ATOM 183 CG ASP A 12 2.608 -4.987 -12.724 1.00 13.32 C ATOM 184 OD1 ASP A 12 2.980 -4.558 -13.836 1.00 54.43 O ATOM 185 OD2 ASP A 12 3.400 -5.317 -11.817 1.00 41.21 O ATOM 0 H ASP A 12 -1.118 -3.910 -10.588 1.00 10.43 H new ATOM 0 HA ASP A 12 1.310 -3.093 -11.751 1.00 42.13 H new ATOM 0 HB2 ASP A 12 0.945 -5.928 -11.759 1.00 31.24 H new ATOM 0 HB3 ASP A 12 0.611 -5.375 -13.388 1.00 31.24 H new ATOM 190 N LYS A 13 -1.728 -3.733 -12.818 1.00 10.34 N ATOM 191 CA LYS A 13 -2.786 -3.267 -13.706 1.00 73.32 C ATOM 192 C LYS A 13 -3.499 -2.055 -13.115 1.00 43.24 C ATOM 193 O LYS A 13 -3.676 -1.957 -11.901 1.00 11.02 O ATOM 194 CB LYS A 13 -3.795 -4.389 -13.963 1.00 63.34 C ATOM 195 CG LYS A 13 -3.249 -5.511 -14.830 1.00 24.14 C ATOM 196 CD LYS A 13 -4.172 -5.814 -15.998 1.00 12.14 C ATOM 197 CE LYS A 13 -3.389 -6.208 -17.240 1.00 44.13 C ATOM 198 NZ LYS A 13 -3.380 -7.683 -17.446 1.00 53.34 N ATOM 0 H LYS A 13 -2.021 -4.449 -12.153 1.00 10.34 H new ATOM 0 HA LYS A 13 -2.329 -2.973 -14.651 1.00 73.32 H new ATOM 0 HB2 LYS A 13 -4.117 -4.803 -13.007 1.00 63.34 H new ATOM 0 HB3 LYS A 13 -4.679 -3.968 -14.442 1.00 63.34 H new ATOM 0 HG2 LYS A 13 -2.264 -5.235 -15.206 1.00 24.14 H new ATOM 0 HG3 LYS A 13 -3.119 -6.409 -14.225 1.00 24.14 H new ATOM 0 HD2 LYS A 13 -4.853 -6.620 -15.725 1.00 12.14 H new ATOM 0 HD3 LYS A 13 -4.785 -4.939 -16.215 1.00 12.14 H new ATOM 0 HE2 LYS A 13 -3.825 -5.722 -18.113 1.00 44.13 H new ATOM 0 HE3 LYS A 13 -2.364 -5.847 -17.153 1.00 44.13 H new ATOM 0 HZ1 LYS A 13 -2.836 -7.911 -18.303 1.00 53.34 H new ATOM 0 HZ2 LYS A 13 -2.941 -8.146 -16.624 1.00 53.34 H new ATOM 0 HZ3 LYS A 13 -4.356 -8.024 -17.555 1.00 53.34 H new ATOM 212 N CYS A 14 -3.906 -1.134 -13.982 1.00 13.50 N ATOM 213 CA CYS A 14 -4.601 0.072 -13.547 1.00 5.32 C ATOM 214 C CYS A 14 -6.073 0.025 -13.943 1.00 35.11 C ATOM 215 O CYS A 14 -6.717 1.062 -14.103 1.00 52.31 O ATOM 216 CB CYS A 14 -3.939 1.313 -14.150 1.00 24.22 C ATOM 217 SG CYS A 14 -4.233 1.519 -15.936 1.00 24.52 S ATOM 0 H CYS A 14 -3.767 -1.200 -14.990 1.00 13.50 H new ATOM 0 HA CYS A 14 -4.537 0.126 -12.460 1.00 5.32 H new ATOM 0 HB2 CYS A 14 -4.305 2.197 -13.628 1.00 24.22 H new ATOM 0 HB3 CYS A 14 -2.865 1.261 -13.973 1.00 24.22 H new ATOM 222 N ILE A 15 -6.600 -1.185 -14.099 1.00 23.12 N ATOM 223 CA ILE A 15 -7.996 -1.368 -14.475 1.00 12.45 C ATOM 224 C ILE A 15 -8.344 -0.549 -15.714 1.00 24.45 C ATOM 225 O ILE A 15 -8.968 0.509 -15.634 1.00 72.32 O ATOM 226 CB ILE A 15 -8.944 -0.970 -13.328 1.00 13.21 C ATOM 227 CG1 ILE A 15 -8.284 -1.240 -11.974 1.00 53.22 C ATOM 228 CG2 ILE A 15 -10.260 -1.725 -13.442 1.00 62.41 C ATOM 229 CD1 ILE A 15 -9.184 -0.946 -10.794 1.00 44.41 C ATOM 0 H ILE A 15 -6.081 -2.053 -13.971 1.00 23.12 H new ATOM 0 HA ILE A 15 -8.128 -2.428 -14.694 1.00 12.45 H new ATOM 0 HB ILE A 15 -9.152 0.097 -13.403 1.00 13.21 H new ATOM 0 HG12 ILE A 15 -7.973 -2.284 -11.932 1.00 53.22 H new ATOM 0 HG13 ILE A 15 -7.381 -0.635 -11.892 1.00 53.22 H new ATOM 0 HG21 ILE A 15 -10.919 -1.433 -12.624 1.00 62.41 H new ATOM 0 HG22 ILE A 15 -10.735 -1.487 -14.394 1.00 62.41 H new ATOM 0 HG23 ILE A 15 -10.070 -2.797 -13.390 1.00 62.41 H new ATOM 0 HD11 ILE A 15 -8.651 -1.160 -9.868 1.00 44.41 H new ATOM 0 HD12 ILE A 15 -9.475 0.104 -10.811 1.00 44.41 H new ATOM 0 HD13 ILE A 15 -10.076 -1.570 -10.852 1.00 44.41 H new ATOM 241 N PRO A 16 -7.932 -1.050 -16.888 1.00 4.12 N ATOM 242 CA PRO A 16 -8.190 -0.382 -18.167 1.00 70.51 C ATOM 243 C PRO A 16 -9.664 -0.424 -18.555 1.00 51.22 C ATOM 244 O PRO A 16 -10.135 0.405 -19.335 1.00 64.01 O ATOM 245 CB PRO A 16 -7.352 -1.188 -19.163 1.00 71.11 C ATOM 246 CG PRO A 16 -7.219 -2.536 -18.543 1.00 5.14 C ATOM 247 CD PRO A 16 -7.182 -2.306 -17.057 1.00 73.20 C ATOM 0 HA PRO A 16 -7.935 0.677 -18.133 1.00 70.51 H new ATOM 0 HB2 PRO A 16 -7.841 -1.246 -20.136 1.00 71.11 H new ATOM 0 HB3 PRO A 16 -6.377 -0.728 -19.323 1.00 71.11 H new ATOM 0 HG2 PRO A 16 -8.057 -3.177 -18.818 1.00 5.14 H new ATOM 0 HG3 PRO A 16 -6.311 -3.034 -18.884 1.00 5.14 H new ATOM 0 HD2 PRO A 16 -7.646 -3.128 -16.511 1.00 73.20 H new ATOM 0 HD3 PRO A 16 -6.160 -2.216 -16.689 1.00 73.20 H new ATOM 255 N HIS A 17 -10.389 -1.393 -18.006 1.00 30.31 N ATOM 256 CA HIS A 17 -11.811 -1.542 -18.294 1.00 51.43 C ATOM 257 C HIS A 17 -12.537 -0.207 -18.151 1.00 45.00 C ATOM 258 O HIS A 17 -13.084 0.336 -19.111 1.00 34.51 O ATOM 259 CB HIS A 17 -12.437 -2.578 -17.361 1.00 20.22 C ATOM 260 CG HIS A 17 -12.707 -3.894 -18.023 1.00 34.34 C ATOM 261 ND1 HIS A 17 -13.846 -4.635 -17.787 1.00 20.53 N ATOM 262 CD2 HIS A 17 -11.979 -4.601 -18.919 1.00 15.40 C ATOM 263 CE1 HIS A 17 -13.806 -5.742 -18.508 1.00 1.41 C ATOM 264 NE2 HIS A 17 -12.684 -5.744 -19.204 1.00 64.54 N ATOM 0 H HIS A 17 -10.015 -2.087 -17.359 1.00 30.31 H new ATOM 0 HA HIS A 17 -11.913 -1.883 -19.324 1.00 51.43 H new ATOM 0 HB2 HIS A 17 -11.773 -2.737 -16.511 1.00 20.22 H new ATOM 0 HB3 HIS A 17 -13.372 -2.181 -16.965 1.00 20.22 H new ATOM 0 HD2 HIS A 17 -11.022 -4.319 -19.332 1.00 15.40 H new ATOM 0 HE1 HIS A 17 -14.562 -6.513 -18.525 1.00 1.41 H new ATOM 0 HE2 HIS A 17 -12.389 -6.477 -19.849 1.00 64.54 H new ATOM 272 N PRO A 18 -12.542 0.336 -16.924 1.00 70.44 N ATOM 273 CA PRO A 18 -13.197 1.613 -16.627 1.00 22.13 C ATOM 274 C PRO A 18 -12.470 2.797 -17.254 1.00 5.20 C ATOM 275 O PRO A 18 -11.671 3.466 -16.599 1.00 31.42 O ATOM 276 CB PRO A 18 -13.135 1.696 -15.099 1.00 73.44 C ATOM 277 CG PRO A 18 -11.965 0.855 -14.721 1.00 72.34 C ATOM 278 CD PRO A 18 -11.909 -0.256 -15.734 1.00 1.13 C ATOM 0 HA PRO A 18 -14.209 1.655 -17.030 1.00 22.13 H new ATOM 0 HB2 PRO A 18 -13.008 2.725 -14.763 1.00 73.44 H new ATOM 0 HB3 PRO A 18 -14.053 1.324 -14.645 1.00 73.44 H new ATOM 0 HG2 PRO A 18 -11.045 1.439 -14.731 1.00 72.34 H new ATOM 0 HG3 PRO A 18 -12.079 0.458 -13.712 1.00 72.34 H new ATOM 0 HD2 PRO A 18 -10.883 -0.565 -15.936 1.00 1.13 H new ATOM 0 HD3 PRO A 18 -12.446 -1.140 -15.391 1.00 1.13 H new ATOM 286 N GLY A 19 -12.752 3.052 -18.528 1.00 63.02 N ATOM 287 CA GLY A 19 -12.116 4.156 -19.222 1.00 41.53 C ATOM 288 C GLY A 19 -11.323 3.702 -20.431 1.00 62.24 C ATOM 289 O GLY A 19 -10.451 4.423 -20.919 1.00 34.33 O ATOM 0 H GLY A 19 -13.410 2.513 -19.092 1.00 63.02 H new ATOM 0 HA2 GLY A 19 -12.877 4.869 -19.538 1.00 41.53 H new ATOM 0 HA3 GLY A 19 -11.454 4.681 -18.533 1.00 41.53 H new ATOM 293 N CYS A 20 -11.623 2.502 -20.917 1.00 22.22 N ATOM 294 CA CYS A 20 -10.931 1.950 -22.075 1.00 64.10 C ATOM 295 C CYS A 20 -11.520 0.599 -22.468 1.00 75.43 C ATOM 296 O CYS A 20 -12.487 0.131 -21.865 1.00 42.53 O ATOM 297 CB CYS A 20 -9.437 1.800 -21.779 1.00 50.12 C ATOM 298 SG CYS A 20 -8.362 2.808 -22.851 1.00 31.44 S ATOM 0 H CYS A 20 -12.342 1.893 -20.526 1.00 22.22 H new ATOM 0 HA CYS A 20 -11.063 2.640 -22.908 1.00 64.10 H new ATOM 0 HB2 CYS A 20 -9.254 2.073 -20.740 1.00 50.12 H new ATOM 0 HB3 CYS A 20 -9.160 0.751 -21.887 1.00 50.12 H new ATOM 303 N VAL A 21 -10.932 -0.025 -23.484 1.00 4.01 N ATOM 304 CA VAL A 21 -11.397 -1.323 -23.957 1.00 70.04 C ATOM 305 C VAL A 21 -10.276 -2.356 -23.920 1.00 13.21 C ATOM 306 O VAL A 21 -10.424 -3.427 -23.330 1.00 42.12 O ATOM 307 CB VAL A 21 -11.949 -1.232 -25.393 1.00 25.13 C ATOM 308 CG1 VAL A 21 -12.602 -2.545 -25.798 1.00 44.31 C ATOM 309 CG2 VAL A 21 -12.932 -0.078 -25.513 1.00 34.12 C ATOM 0 H VAL A 21 -10.132 0.348 -23.995 1.00 4.01 H new ATOM 0 HA VAL A 21 -12.197 -1.636 -23.287 1.00 70.04 H new ATOM 0 HB VAL A 21 -11.118 -1.043 -26.073 1.00 25.13 H new ATOM 0 HG11 VAL A 21 -12.986 -2.462 -26.815 1.00 44.31 H new ATOM 0 HG12 VAL A 21 -11.865 -3.347 -25.753 1.00 44.31 H new ATOM 0 HG13 VAL A 21 -13.423 -2.768 -25.117 1.00 44.31 H new ATOM 0 HG21 VAL A 21 -13.312 -0.028 -26.533 1.00 34.12 H new ATOM 0 HG22 VAL A 21 -13.762 -0.234 -24.824 1.00 34.12 H new ATOM 0 HG23 VAL A 21 -12.428 0.857 -25.268 1.00 34.12 H new ATOM 319 N HIS A 22 -9.155 -2.027 -24.553 1.00 25.21 N ATOM 320 CA HIS A 22 -8.007 -2.926 -24.591 1.00 63.31 C ATOM 321 C HIS A 22 -6.700 -2.141 -24.537 1.00 24.31 C ATOM 322 O HIS A 22 -6.702 -0.911 -24.550 1.00 22.14 O ATOM 323 CB HIS A 22 -8.047 -3.786 -25.855 1.00 50.41 C ATOM 324 CG HIS A 22 -9.355 -4.484 -26.063 1.00 34.32 C ATOM 325 ND1 HIS A 22 -9.844 -5.440 -25.197 1.00 50.11 N ATOM 326 CD2 HIS A 22 -10.279 -4.361 -27.044 1.00 52.54 C ATOM 327 CE1 HIS A 22 -11.011 -5.875 -25.638 1.00 1.10 C ATOM 328 NE2 HIS A 22 -11.298 -5.235 -26.757 1.00 60.44 N ATOM 0 H HIS A 22 -9.017 -1.145 -25.046 1.00 25.21 H new ATOM 0 HA HIS A 22 -8.057 -3.575 -23.717 1.00 63.31 H new ATOM 0 HB2 HIS A 22 -7.839 -3.156 -26.720 1.00 50.41 H new ATOM 0 HB3 HIS A 22 -7.252 -4.530 -25.804 1.00 50.41 H new ATOM 0 HD2 HIS A 22 -10.225 -3.698 -27.895 1.00 52.54 H new ATOM 0 HE1 HIS A 22 -11.626 -6.626 -25.164 1.00 1.10 H new ATOM 0 HE2 HIS A 22 -12.140 -5.368 -27.317 1.00 60.44 H new ATOM 336 N GLY A 23 -5.584 -2.862 -24.476 1.00 2.03 N ATOM 337 CA GLY A 23 -4.286 -2.216 -24.419 1.00 45.14 C ATOM 338 C GLY A 23 -3.620 -2.369 -23.066 1.00 61.03 C ATOM 339 O GLY A 23 -3.993 -3.239 -22.279 1.00 25.41 O ATOM 0 H GLY A 23 -5.556 -3.882 -24.465 1.00 2.03 H new ATOM 0 HA2 GLY A 23 -3.640 -2.638 -25.188 1.00 45.14 H new ATOM 0 HA3 GLY A 23 -4.401 -1.156 -24.646 1.00 45.14 H new ATOM 343 N ILE A 24 -2.632 -1.523 -22.796 1.00 24.12 N ATOM 344 CA ILE A 24 -1.913 -1.569 -21.529 1.00 25.23 C ATOM 345 C ILE A 24 -1.887 -0.198 -20.861 1.00 64.51 C ATOM 346 O ILE A 24 -2.472 0.761 -21.365 1.00 25.11 O ATOM 347 CB ILE A 24 -0.466 -2.062 -21.720 1.00 20.10 C ATOM 348 CG1 ILE A 24 0.280 -1.154 -22.700 1.00 31.20 C ATOM 349 CG2 ILE A 24 -0.458 -3.502 -22.212 1.00 4.32 C ATOM 350 CD1 ILE A 24 1.726 -0.919 -22.325 1.00 23.03 C ATOM 0 H ILE A 24 -2.311 -0.798 -23.437 1.00 24.12 H new ATOM 0 HA ILE A 24 -2.446 -2.272 -20.889 1.00 25.23 H new ATOM 0 HB ILE A 24 0.045 -2.024 -20.758 1.00 20.10 H new ATOM 0 HG12 ILE A 24 0.239 -1.596 -23.696 1.00 31.20 H new ATOM 0 HG13 ILE A 24 -0.233 -0.194 -22.756 1.00 31.20 H new ATOM 0 HG21 ILE A 24 0.571 -3.836 -22.342 1.00 4.32 H new ATOM 0 HG22 ILE A 24 -0.957 -4.139 -21.481 1.00 4.32 H new ATOM 0 HG23 ILE A 24 -0.983 -3.564 -23.165 1.00 4.32 H new ATOM 0 HD11 ILE A 24 2.192 -0.267 -23.064 1.00 23.03 H new ATOM 0 HD12 ILE A 24 1.775 -0.448 -21.343 1.00 23.03 H new ATOM 0 HD13 ILE A 24 2.254 -1.872 -22.298 1.00 23.03 H new ATOM 362 N CYS A 25 -1.203 -0.113 -19.725 1.00 10.22 N ATOM 363 CA CYS A 25 -1.098 1.141 -18.987 1.00 75.54 C ATOM 364 C CYS A 25 -0.013 1.054 -17.918 1.00 72.42 C ATOM 365 O CYS A 25 0.272 -0.023 -17.395 1.00 11.41 O ATOM 366 CB CYS A 25 -2.440 1.489 -18.341 1.00 13.44 C ATOM 367 SG CYS A 25 -2.883 0.428 -16.928 1.00 73.42 S ATOM 0 H CYS A 25 -0.713 -0.897 -19.295 1.00 10.22 H new ATOM 0 HA CYS A 25 -0.826 1.927 -19.691 1.00 75.54 H new ATOM 0 HB2 CYS A 25 -2.412 2.526 -18.008 1.00 13.44 H new ATOM 0 HB3 CYS A 25 -3.224 1.417 -19.095 1.00 13.44 H new ATOM 372 N ASN A 26 0.588 2.195 -17.599 1.00 41.11 N ATOM 373 CA ASN A 26 1.642 2.248 -16.593 1.00 2.44 C ATOM 374 C ASN A 26 1.216 3.103 -15.403 1.00 13.10 C ATOM 375 O ASN A 26 1.697 2.914 -14.286 1.00 72.45 O ATOM 376 CB ASN A 26 2.930 2.808 -17.201 1.00 74.04 C ATOM 377 CG ASN A 26 3.967 3.148 -16.149 1.00 32.03 C ATOM 378 OD1 ASN A 26 4.681 2.272 -15.659 1.00 54.51 O ATOM 379 ND2 ASN A 26 4.054 4.425 -15.795 1.00 43.02 N ATOM 0 H ASN A 26 0.363 3.095 -18.022 1.00 41.11 H new ATOM 0 HA ASN A 26 1.825 1.232 -16.242 1.00 2.44 H new ATOM 0 HB2 ASN A 26 3.347 2.079 -17.896 1.00 74.04 H new ATOM 0 HB3 ASN A 26 2.697 3.702 -17.779 1.00 74.04 H new ATOM 0 HD21 ASN A 26 4.733 4.714 -15.091 1.00 43.02 H new ATOM 0 HD22 ASN A 26 3.442 5.117 -16.228 1.00 43.02 H new ATOM 386 N GLU A 27 0.309 4.043 -15.651 1.00 44.54 N ATOM 387 CA GLU A 27 -0.181 4.927 -14.600 1.00 54.04 C ATOM 388 C GLU A 27 -1.622 4.586 -14.232 1.00 34.23 C ATOM 389 O GLU A 27 -2.347 3.940 -14.989 1.00 31.44 O ATOM 390 CB GLU A 27 -0.090 6.388 -15.047 1.00 61.43 C ATOM 391 CG GLU A 27 1.179 7.086 -14.589 1.00 65.23 C ATOM 392 CD GLU A 27 1.367 8.442 -15.241 1.00 51.11 C ATOM 393 OE1 GLU A 27 0.721 8.697 -16.279 1.00 31.41 O ATOM 394 OE2 GLU A 27 2.160 9.249 -14.712 1.00 40.14 O ATOM 0 H GLU A 27 -0.101 4.212 -16.570 1.00 44.54 H new ATOM 0 HA GLU A 27 0.445 4.785 -13.719 1.00 54.04 H new ATOM 0 HB2 GLU A 27 -0.146 6.431 -16.135 1.00 61.43 H new ATOM 0 HB3 GLU A 27 -0.953 6.931 -14.662 1.00 61.43 H new ATOM 0 HG2 GLU A 27 1.151 7.208 -13.506 1.00 65.23 H new ATOM 0 HG3 GLU A 27 2.038 6.455 -14.817 1.00 65.23 H new ATOM 401 N PRO A 28 -2.049 5.030 -13.040 1.00 25.52 N ATOM 402 CA PRO A 28 -3.405 4.784 -12.543 1.00 35.44 C ATOM 403 C PRO A 28 -4.458 5.566 -13.320 1.00 74.21 C ATOM 404 O PRO A 28 -4.362 6.785 -13.460 1.00 3.14 O ATOM 405 CB PRO A 28 -3.344 5.266 -11.091 1.00 53.12 C ATOM 406 CG PRO A 28 -2.247 6.273 -11.073 1.00 2.42 C ATOM 407 CD PRO A 28 -1.239 5.806 -12.086 1.00 22.00 C ATOM 0 HA PRO A 28 -3.694 3.738 -12.647 1.00 35.44 H new ATOM 0 HB2 PRO A 28 -4.291 5.707 -10.780 1.00 53.12 H new ATOM 0 HB3 PRO A 28 -3.136 4.442 -10.409 1.00 53.12 H new ATOM 0 HG2 PRO A 28 -2.623 7.264 -11.325 1.00 2.42 H new ATOM 0 HG3 PRO A 28 -1.799 6.345 -10.082 1.00 2.42 H new ATOM 0 HD2 PRO A 28 -0.739 6.644 -12.572 1.00 22.00 H new ATOM 0 HD3 PRO A 28 -0.462 5.194 -11.627 1.00 22.00 H new ATOM 415 N TRP A 29 -5.463 4.857 -13.824 1.00 4.44 N ATOM 416 CA TRP A 29 -6.534 5.487 -14.587 1.00 72.31 C ATOM 417 C TRP A 29 -5.993 6.123 -15.863 1.00 21.43 C ATOM 418 O TRP A 29 -6.130 7.328 -16.072 1.00 30.43 O ATOM 419 CB TRP A 29 -7.242 6.543 -13.737 1.00 21.24 C ATOM 420 CG TRP A 29 -7.574 6.067 -12.355 1.00 13.54 C ATOM 421 CD1 TRP A 29 -7.329 6.722 -11.182 1.00 2.24 C ATOM 422 CD2 TRP A 29 -8.211 4.834 -12.003 1.00 11.45 C ATOM 423 NE1 TRP A 29 -7.775 5.970 -10.121 1.00 44.43 N ATOM 424 CE2 TRP A 29 -8.321 4.808 -10.598 1.00 43.34 C ATOM 425 CE3 TRP A 29 -8.701 3.751 -12.736 1.00 53.05 C ATOM 426 CZ2 TRP A 29 -8.899 3.741 -9.917 1.00 21.31 C ATOM 427 CZ3 TRP A 29 -9.274 2.692 -12.059 1.00 15.03 C ATOM 428 CH2 TRP A 29 -9.370 2.693 -10.661 1.00 13.23 C ATOM 0 H TRP A 29 -5.558 3.847 -13.718 1.00 4.44 H new ATOM 0 HA TRP A 29 -7.251 4.714 -14.864 1.00 72.31 H new ATOM 0 HB2 TRP A 29 -6.609 7.427 -13.667 1.00 21.24 H new ATOM 0 HB3 TRP A 29 -8.160 6.848 -14.239 1.00 21.24 H new ATOM 0 HD1 TRP A 29 -6.855 7.689 -11.100 1.00 2.24 H new ATOM 0 HE1 TRP A 29 -7.710 6.235 -9.138 1.00 44.43 H new ATOM 0 HE3 TRP A 29 -8.633 3.742 -13.814 1.00 53.05 H new ATOM 0 HZ2 TRP A 29 -8.973 3.740 -8.840 1.00 21.31 H new ATOM 0 HZ3 TRP A 29 -9.654 1.849 -12.617 1.00 15.03 H new ATOM 0 HH2 TRP A 29 -9.824 1.851 -10.161 1.00 13.23 H new ATOM 439 N GLN A 30 -5.378 5.305 -16.712 1.00 14.23 N ATOM 440 CA GLN A 30 -4.816 5.790 -17.967 1.00 34.12 C ATOM 441 C GLN A 30 -4.941 4.736 -19.062 1.00 53.12 C ATOM 442 O GLN A 30 -5.392 3.617 -18.814 1.00 4.35 O ATOM 443 CB GLN A 30 -3.348 6.175 -17.778 1.00 30.44 C ATOM 444 CG GLN A 30 -3.140 7.650 -17.477 1.00 25.05 C ATOM 445 CD GLN A 30 -2.681 8.434 -18.690 1.00 43.11 C ATOM 446 OE1 GLN A 30 -3.406 9.286 -19.204 1.00 34.10 O ATOM 447 NE2 GLN A 30 -1.470 8.150 -19.156 1.00 2.35 N ATOM 0 H GLN A 30 -5.257 4.305 -16.554 1.00 14.23 H new ATOM 0 HA GLN A 30 -5.379 6.672 -18.271 1.00 34.12 H new ATOM 0 HB2 GLN A 30 -2.928 5.584 -16.964 1.00 30.44 H new ATOM 0 HB3 GLN A 30 -2.794 5.915 -18.680 1.00 30.44 H new ATOM 0 HG2 GLN A 30 -4.072 8.076 -17.105 1.00 25.05 H new ATOM 0 HG3 GLN A 30 -2.402 7.754 -16.681 1.00 25.05 H new ATOM 0 HE21 GLN A 30 -0.902 7.436 -18.699 1.00 2.35 H new ATOM 0 HE22 GLN A 30 -1.108 8.646 -19.971 1.00 2.35 H new ATOM 456 N CYS A 31 -4.540 5.101 -20.275 1.00 71.54 N ATOM 457 CA CYS A 31 -4.607 4.188 -21.410 1.00 34.40 C ATOM 458 C CYS A 31 -3.341 4.277 -22.256 1.00 64.10 C ATOM 459 O CYS A 31 -2.812 5.365 -22.490 1.00 33.21 O ATOM 460 CB CYS A 31 -5.832 4.501 -22.271 1.00 74.15 C ATOM 461 SG CYS A 31 -7.422 4.087 -21.483 1.00 65.41 S ATOM 0 H CYS A 31 -4.165 6.023 -20.497 1.00 71.54 H new ATOM 0 HA CYS A 31 -4.693 3.173 -21.023 1.00 34.40 H new ATOM 0 HB2 CYS A 31 -5.827 5.563 -22.518 1.00 74.15 H new ATOM 0 HB3 CYS A 31 -5.751 3.954 -23.211 1.00 74.15 H new ATOM 466 N LEU A 32 -2.859 3.126 -22.712 1.00 45.34 N ATOM 467 CA LEU A 32 -1.654 3.073 -23.533 1.00 44.42 C ATOM 468 C LEU A 32 -1.790 2.027 -24.634 1.00 74.23 C ATOM 469 O LEU A 32 -1.710 0.825 -24.377 1.00 45.22 O ATOM 470 CB LEU A 32 -0.434 2.760 -22.664 1.00 73.24 C ATOM 471 CG LEU A 32 -0.136 3.755 -21.542 1.00 62.15 C ATOM 472 CD1 LEU A 32 1.090 3.319 -20.755 1.00 11.23 C ATOM 473 CD2 LEU A 32 0.061 5.154 -22.109 1.00 24.44 C ATOM 0 H LEU A 32 -3.284 2.217 -22.527 1.00 45.34 H new ATOM 0 HA LEU A 32 -1.519 4.049 -24.000 1.00 44.42 H new ATOM 0 HB2 LEU A 32 -0.572 1.774 -22.221 1.00 73.24 H new ATOM 0 HB3 LEU A 32 0.442 2.699 -23.310 1.00 73.24 H new ATOM 0 HG LEU A 32 -0.989 3.776 -20.864 1.00 62.15 H new ATOM 0 HD11 LEU A 32 1.287 4.039 -19.961 1.00 11.23 H new ATOM 0 HD12 LEU A 32 0.912 2.336 -20.318 1.00 11.23 H new ATOM 0 HD13 LEU A 32 1.951 3.269 -21.421 1.00 11.23 H new ATOM 0 HD21 LEU A 32 0.272 5.849 -21.297 1.00 24.44 H new ATOM 0 HD22 LEU A 32 0.897 5.149 -22.809 1.00 24.44 H new ATOM 0 HD23 LEU A 32 -0.845 5.467 -22.628 1.00 24.44 H new ATOM 485 N CYS A 33 -1.996 2.491 -25.862 1.00 71.14 N ATOM 486 CA CYS A 33 -2.142 1.596 -27.004 1.00 53.20 C ATOM 487 C CYS A 33 -1.353 2.112 -28.204 1.00 21.21 C ATOM 488 O CYS A 33 -0.936 3.269 -28.234 1.00 14.33 O ATOM 489 CB CYS A 33 -3.619 1.448 -27.377 1.00 22.14 C ATOM 490 SG CYS A 33 -4.439 3.017 -27.804 1.00 40.30 S ATOM 0 H CYS A 33 -2.066 3.482 -26.092 1.00 71.14 H new ATOM 0 HA CYS A 33 -1.745 0.621 -26.722 1.00 53.20 H new ATOM 0 HB2 CYS A 33 -3.702 0.765 -28.222 1.00 22.14 H new ATOM 0 HB3 CYS A 33 -4.149 0.989 -26.543 1.00 22.14 H new ATOM 495 N GLU A 34 -1.152 1.244 -29.190 1.00 70.25 N ATOM 496 CA GLU A 34 -0.412 1.612 -30.392 1.00 73.20 C ATOM 497 C GLU A 34 -1.178 2.651 -31.205 1.00 51.43 C ATOM 498 O GLU A 34 -2.283 3.053 -30.839 1.00 73.21 O ATOM 499 CB GLU A 34 -0.142 0.374 -31.251 1.00 12.44 C ATOM 500 CG GLU A 34 1.333 0.130 -31.519 1.00 22.12 C ATOM 501 CD GLU A 34 1.587 -0.456 -32.894 1.00 72.31 C ATOM 502 OE1 GLU A 34 0.681 -1.132 -33.427 1.00 2.24 O ATOM 503 OE2 GLU A 34 2.690 -0.240 -33.438 1.00 30.34 O ATOM 0 H GLU A 34 -1.491 0.282 -29.181 1.00 70.25 H new ATOM 0 HA GLU A 34 0.539 2.046 -30.084 1.00 73.20 H new ATOM 0 HB2 GLU A 34 -0.562 -0.501 -30.755 1.00 12.44 H new ATOM 0 HB3 GLU A 34 -0.663 0.482 -32.203 1.00 12.44 H new ATOM 0 HG2 GLU A 34 1.876 1.070 -31.423 1.00 22.12 H new ATOM 0 HG3 GLU A 34 1.729 -0.546 -30.761 1.00 22.12 H new ATOM 510 N THR A 35 -0.582 3.085 -32.312 1.00 73.41 N ATOM 511 CA THR A 35 -1.206 4.078 -33.177 1.00 1.21 C ATOM 512 C THR A 35 -2.327 3.461 -34.004 1.00 73.45 C ATOM 513 O THR A 35 -3.296 4.134 -34.355 1.00 25.40 O ATOM 514 CB THR A 35 -0.177 4.722 -34.126 1.00 73.51 C ATOM 515 OG1 THR A 35 0.929 5.234 -33.375 1.00 61.40 O ATOM 516 CG2 THR A 35 -0.813 5.844 -34.932 1.00 1.41 C ATOM 0 H THR A 35 0.332 2.764 -32.630 1.00 73.41 H new ATOM 0 HA THR A 35 -1.621 4.848 -32.526 1.00 1.21 H new ATOM 0 HB THR A 35 0.177 3.956 -34.816 1.00 73.51 H new ATOM 0 HG1 THR A 35 1.579 5.640 -33.986 1.00 61.40 H new ATOM 0 HG21 THR A 35 -0.068 6.284 -35.595 1.00 1.41 H new ATOM 0 HG22 THR A 35 -1.636 5.445 -35.525 1.00 1.41 H new ATOM 0 HG23 THR A 35 -1.192 6.609 -34.254 1.00 1.41 H new ATOM 524 N ASN A 36 -2.190 2.175 -34.313 1.00 2.10 N ATOM 525 CA ASN A 36 -3.193 1.467 -35.100 1.00 24.51 C ATOM 526 C ASN A 36 -4.578 1.618 -34.479 1.00 51.53 C ATOM 527 O ASN A 36 -5.588 1.611 -35.183 1.00 13.04 O ATOM 528 CB ASN A 36 -2.831 -0.016 -35.210 1.00 4.01 C ATOM 529 CG ASN A 36 -2.334 -0.389 -36.593 1.00 44.43 C ATOM 530 OD1 ASN A 36 -2.911 -1.245 -37.263 1.00 34.12 O ATOM 531 ND2 ASN A 36 -1.256 0.255 -37.028 1.00 74.11 N ATOM 0 H ASN A 36 -1.394 1.603 -34.030 1.00 2.10 H new ATOM 0 HA ASN A 36 -3.212 1.905 -36.098 1.00 24.51 H new ATOM 0 HB2 ASN A 36 -2.063 -0.255 -34.474 1.00 4.01 H new ATOM 0 HB3 ASN A 36 -3.705 -0.620 -34.966 1.00 4.01 H new ATOM 0 HD21 ASN A 36 -0.875 0.047 -37.951 1.00 74.11 H new ATOM 0 HD22 ASN A 36 -0.809 0.958 -36.439 1.00 74.11 H new ATOM 538 N TRP A 37 -4.617 1.757 -33.159 1.00 64.41 N ATOM 539 CA TRP A 37 -5.878 1.911 -32.444 1.00 12.05 C ATOM 540 C TRP A 37 -6.354 3.359 -32.486 1.00 32.13 C ATOM 541 O TRP A 37 -5.617 4.275 -32.125 1.00 41.44 O ATOM 542 CB TRP A 37 -5.724 1.454 -30.992 1.00 72.10 C ATOM 543 CG TRP A 37 -5.329 0.014 -30.861 1.00 44.25 C ATOM 544 CD1 TRP A 37 -4.082 -0.513 -31.042 1.00 42.24 C ATOM 545 CD2 TRP A 37 -6.185 -1.082 -30.524 1.00 22.52 C ATOM 546 NE1 TRP A 37 -4.111 -1.871 -30.838 1.00 33.24 N ATOM 547 CE2 TRP A 37 -5.390 -2.245 -30.517 1.00 64.24 C ATOM 548 CE3 TRP A 37 -7.545 -1.195 -30.224 1.00 71.33 C ATOM 549 CZ2 TRP A 37 -5.912 -3.502 -30.224 1.00 62.25 C ATOM 550 CZ3 TRP A 37 -8.062 -2.444 -29.934 1.00 41.41 C ATOM 551 CH2 TRP A 37 -7.247 -3.583 -29.935 1.00 62.40 C ATOM 0 H TRP A 37 -3.790 1.766 -32.562 1.00 64.41 H new ATOM 0 HA TRP A 37 -6.625 1.288 -32.936 1.00 12.05 H new ATOM 0 HB2 TRP A 37 -4.975 2.075 -30.501 1.00 72.10 H new ATOM 0 HB3 TRP A 37 -6.665 1.614 -30.466 1.00 72.10 H new ATOM 0 HD1 TRP A 37 -3.202 0.055 -31.307 1.00 42.24 H new ATOM 0 HE1 TRP A 37 -3.311 -2.499 -30.913 1.00 33.24 H new ATOM 0 HE3 TRP A 37 -8.181 -0.322 -30.219 1.00 71.33 H new ATOM 0 HZ2 TRP A 37 -5.286 -4.382 -30.225 1.00 62.25 H new ATOM 0 HZ3 TRP A 37 -9.112 -2.543 -29.703 1.00 41.41 H new ATOM 0 HH2 TRP A 37 -7.681 -4.544 -29.703 1.00 62.40 H new ATOM 562 N GLY A 38 -7.592 3.558 -32.928 1.00 73.12 N ATOM 563 CA GLY A 38 -8.145 4.897 -33.009 1.00 2.41 C ATOM 564 C GLY A 38 -9.031 5.231 -31.825 1.00 53.25 C ATOM 565 O GLY A 38 -10.014 4.539 -31.562 1.00 43.11 O ATOM 0 H GLY A 38 -8.222 2.815 -33.231 1.00 73.12 H new ATOM 0 HA2 GLY A 38 -7.331 5.620 -33.065 1.00 2.41 H new ATOM 0 HA3 GLY A 38 -8.722 4.994 -33.929 1.00 2.41 H new ATOM 569 N GLY A 39 -8.683 6.295 -31.108 1.00 42.22 N ATOM 570 CA GLY A 39 -9.463 6.700 -29.954 1.00 34.54 C ATOM 571 C GLY A 39 -8.754 6.413 -28.645 1.00 33.31 C ATOM 572 O GLY A 39 -7.971 5.468 -28.551 1.00 0.31 O ATOM 0 H GLY A 39 -7.874 6.884 -31.306 1.00 42.22 H new ATOM 0 HA2 GLY A 39 -9.678 7.766 -30.021 1.00 34.54 H new ATOM 0 HA3 GLY A 39 -10.421 6.180 -29.966 1.00 34.54 H new ATOM 576 N GLN A 40 -9.028 7.231 -27.634 1.00 31.43 N ATOM 577 CA GLN A 40 -8.408 7.061 -26.325 1.00 21.40 C ATOM 578 C GLN A 40 -8.792 5.719 -25.711 1.00 34.34 C ATOM 579 O GLN A 40 -8.018 5.122 -24.962 1.00 25.02 O ATOM 580 CB GLN A 40 -8.819 8.200 -25.390 1.00 74.54 C ATOM 581 CG GLN A 40 -8.152 8.138 -24.026 1.00 44.52 C ATOM 582 CD GLN A 40 -8.229 9.455 -23.279 1.00 50.30 C ATOM 583 OE1 GLN A 40 -9.175 9.703 -22.530 1.00 25.40 O ATOM 584 NE2 GLN A 40 -7.232 10.309 -23.479 1.00 0.30 N ATOM 0 H GLN A 40 -9.675 8.017 -27.696 1.00 31.43 H new ATOM 0 HA GLN A 40 -7.326 7.083 -26.458 1.00 21.40 H new ATOM 0 HB2 GLN A 40 -8.575 9.152 -25.862 1.00 74.54 H new ATOM 0 HB3 GLN A 40 -9.901 8.178 -25.258 1.00 74.54 H new ATOM 0 HG2 GLN A 40 -8.625 7.358 -23.429 1.00 44.52 H new ATOM 0 HG3 GLN A 40 -7.107 7.855 -24.149 1.00 44.52 H new ATOM 0 HE21 GLN A 40 -6.468 10.063 -24.108 1.00 0.30 H new ATOM 0 HE22 GLN A 40 -7.230 11.211 -23.003 1.00 0.30 H new ATOM 593 N LEU A 41 -9.993 5.249 -26.031 1.00 51.41 N ATOM 594 CA LEU A 41 -10.481 3.977 -25.510 1.00 53.13 C ATOM 595 C LEU A 41 -9.692 2.810 -26.096 1.00 11.45 C ATOM 596 O LEU A 41 -9.597 1.744 -25.487 1.00 42.01 O ATOM 597 CB LEU A 41 -11.969 3.811 -25.826 1.00 43.23 C ATOM 598 CG LEU A 41 -12.830 5.066 -25.678 1.00 73.25 C ATOM 599 CD1 LEU A 41 -14.294 4.741 -25.930 1.00 74.52 C ATOM 600 CD2 LEU A 41 -12.648 5.678 -24.297 1.00 40.34 C ATOM 0 H LEU A 41 -10.647 5.730 -26.649 1.00 51.41 H new ATOM 0 HA LEU A 41 -10.343 3.978 -24.429 1.00 53.13 H new ATOM 0 HB2 LEU A 41 -12.064 3.448 -26.849 1.00 43.23 H new ATOM 0 HB3 LEU A 41 -12.374 3.037 -25.174 1.00 43.23 H new ATOM 0 HG LEU A 41 -12.507 5.795 -26.422 1.00 73.25 H new ATOM 0 HD11 LEU A 41 -14.892 5.646 -25.820 1.00 74.52 H new ATOM 0 HD12 LEU A 41 -14.411 4.349 -26.940 1.00 74.52 H new ATOM 0 HD13 LEU A 41 -14.630 3.995 -25.210 1.00 74.52 H new ATOM 0 HD21 LEU A 41 -13.268 6.570 -24.210 1.00 40.34 H new ATOM 0 HD22 LEU A 41 -12.943 4.955 -23.537 1.00 40.34 H new ATOM 0 HD23 LEU A 41 -11.602 5.948 -24.154 1.00 40.34 H new ATOM 612 N CYS A 42 -9.126 3.020 -27.279 1.00 50.32 N ATOM 613 CA CYS A 42 -8.343 1.988 -27.947 1.00 31.51 C ATOM 614 C CYS A 42 -9.184 0.737 -28.187 1.00 54.22 C ATOM 615 O CYS A 42 -8.896 -0.331 -27.647 1.00 14.35 O ATOM 616 CB CYS A 42 -7.110 1.634 -27.113 1.00 33.51 C ATOM 617 SG CYS A 42 -6.095 3.070 -26.640 1.00 43.24 S ATOM 0 H CYS A 42 -9.195 3.897 -27.796 1.00 50.32 H new ATOM 0 HA CYS A 42 -8.021 2.379 -28.912 1.00 31.51 H new ATOM 0 HB2 CYS A 42 -7.432 1.117 -26.209 1.00 33.51 H new ATOM 0 HB3 CYS A 42 -6.492 0.935 -27.677 1.00 33.51 H new ATOM 622 N ASP A 43 -10.224 0.878 -29.001 1.00 54.44 N ATOM 623 CA ASP A 43 -11.107 -0.239 -29.315 1.00 33.10 C ATOM 624 C ASP A 43 -10.891 -0.718 -30.747 1.00 45.42 C ATOM 625 O ASP A 43 -10.224 -0.053 -31.541 1.00 75.23 O ATOM 626 CB ASP A 43 -12.569 0.166 -29.115 1.00 25.20 C ATOM 627 CG ASP A 43 -13.072 1.080 -30.215 1.00 62.41 C ATOM 628 OD1 ASP A 43 -12.774 2.291 -30.162 1.00 62.13 O ATOM 629 OD2 ASP A 43 -13.764 0.583 -31.128 1.00 55.54 O ATOM 0 H ASP A 43 -10.476 1.755 -29.456 1.00 54.44 H new ATOM 0 HA ASP A 43 -10.869 -1.059 -28.637 1.00 33.10 H new ATOM 0 HB2 ASP A 43 -13.189 -0.730 -29.079 1.00 25.20 H new ATOM 0 HB3 ASP A 43 -12.676 0.667 -28.153 1.00 25.20 H new ATOM 634 N LYS A 44 -11.456 -1.875 -31.071 1.00 35.42 N ATOM 635 CA LYS A 44 -11.326 -2.444 -32.407 1.00 32.20 C ATOM 636 C LYS A 44 -12.125 -1.635 -33.423 1.00 55.22 C ATOM 637 O LYS A 44 -12.556 -2.161 -34.450 1.00 44.30 O ATOM 638 CB LYS A 44 -11.800 -3.900 -32.412 1.00 44.54 C ATOM 639 CG LYS A 44 -13.268 -4.063 -32.059 1.00 3.13 C ATOM 640 CD LYS A 44 -13.485 -5.226 -31.105 1.00 75.15 C ATOM 641 CE LYS A 44 -14.853 -5.862 -31.305 1.00 43.21 C ATOM 642 NZ LYS A 44 -15.106 -6.953 -30.323 1.00 41.54 N ATOM 0 H LYS A 44 -12.010 -2.438 -30.426 1.00 35.42 H new ATOM 0 HA LYS A 44 -10.274 -2.410 -32.689 1.00 32.20 H new ATOM 0 HB2 LYS A 44 -11.623 -4.328 -33.399 1.00 44.54 H new ATOM 0 HB3 LYS A 44 -11.199 -4.471 -31.704 1.00 44.54 H new ATOM 0 HG2 LYS A 44 -13.638 -3.144 -31.604 1.00 3.13 H new ATOM 0 HG3 LYS A 44 -13.846 -4.224 -32.969 1.00 3.13 H new ATOM 0 HD2 LYS A 44 -12.708 -5.975 -31.259 1.00 75.15 H new ATOM 0 HD3 LYS A 44 -13.391 -4.877 -30.077 1.00 75.15 H new ATOM 0 HE2 LYS A 44 -15.626 -5.099 -31.208 1.00 43.21 H new ATOM 0 HE3 LYS A 44 -14.924 -6.261 -32.317 1.00 43.21 H new ATOM 0 HZ1 LYS A 44 -16.048 -7.361 -30.492 1.00 41.54 H new ATOM 0 HZ2 LYS A 44 -14.383 -7.693 -30.432 1.00 41.54 H new ATOM 0 HZ3 LYS A 44 -15.064 -6.568 -29.358 1.00 41.54 H new