USER MOD reduce.3.24.130724 H: found=0, std=0, add=362, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 360 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 Set 1.1: A 7 GLN : amide:sc= -0.74 K(o=-0.67,f=-3.3!) USER MOD Set 1.2: A 8 LYS NZ :NH3+ 159:sc= 0.0671 (180deg=-0.2) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 ASN : amide:sc= -0.124 K(o=-0.12,f=-1.6!) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 71:sc= 0.0457 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HD1:sc= -15.6! C(o=-16!,f=-22!) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= -0.561 X(o=-0.56,f=-0.18) USER MOD Single : A 32 THR OG1 : rot 39:sc= 0.118 USER MOD Single : A 38 THR OG1 : rot 180:sc= -1.5! USER MOD Single : A 39 LYS NZ :NH3+ 142:sc= -2.06! (180deg=-6.95!) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -169:sc=-0.00336 (180deg=-0.135) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -1.311 0.163 -3.671 1.00 13.35 N ATOM 2 CA GLY A 1 -1.882 -0.874 -2.829 1.00 23.55 C ATOM 3 C GLY A 1 -1.112 -2.188 -2.979 1.00 45.12 C ATOM 4 O GLY A 1 -0.594 -2.724 -2.001 1.00 0.04 O ATOM 0 H1 GLY A 1 -1.851 1.044 -3.551 1.00 13.35 H new ATOM 0 H2 GLY A 1 -0.320 0.324 -3.399 1.00 13.35 H new ATOM 0 H3 GLY A 1 -1.353 -0.136 -4.666 1.00 13.35 H new ATOM 0 HA2 GLY A 1 -1.862 -0.554 -1.787 1.00 23.55 H new ATOM 0 HA3 GLY A 1 -2.928 -1.029 -3.095 1.00 23.55 H new ATOM 8 N ILE A 2 -1.060 -2.668 -4.213 1.00 21.42 N ATOM 9 CA ILE A 2 -0.362 -3.909 -4.504 1.00 44.13 C ATOM 10 C ILE A 2 0.335 -3.790 -5.861 1.00 61.23 C ATOM 11 O ILE A 2 -0.212 -3.205 -6.795 1.00 30.51 O ATOM 12 CB ILE A 2 -1.319 -5.098 -4.406 1.00 61.45 C ATOM 13 CG1 ILE A 2 -0.585 -6.356 -3.936 1.00 43.25 C ATOM 14 CG2 ILE A 2 -2.051 -5.323 -5.731 1.00 61.40 C ATOM 15 CD1 ILE A 2 -0.240 -6.266 -2.448 1.00 52.35 C ATOM 0 H ILE A 2 -1.490 -2.220 -5.022 1.00 21.42 H new ATOM 0 HA ILE A 2 0.414 -4.093 -3.761 1.00 44.13 H new ATOM 0 HB ILE A 2 -2.075 -4.867 -3.655 1.00 61.45 H new ATOM 0 HG12 ILE A 2 -1.207 -7.233 -4.116 1.00 43.25 H new ATOM 0 HG13 ILE A 2 0.328 -6.487 -4.517 1.00 43.25 H new ATOM 0 HG21 ILE A 2 -2.725 -6.174 -5.634 1.00 61.40 H new ATOM 0 HG22 ILE A 2 -2.625 -4.432 -5.985 1.00 61.40 H new ATOM 0 HG23 ILE A 2 -1.325 -5.523 -6.519 1.00 61.40 H new ATOM 0 HD11 ILE A 2 0.281 -7.173 -2.140 1.00 52.35 H new ATOM 0 HD12 ILE A 2 0.402 -5.402 -2.275 1.00 52.35 H new ATOM 0 HD13 ILE A 2 -1.157 -6.159 -1.868 1.00 52.35 H new ATOM 27 N ILE A 3 1.532 -4.354 -5.927 1.00 61.33 N ATOM 28 CA ILE A 3 2.309 -4.319 -7.155 1.00 24.05 C ATOM 29 C ILE A 3 3.031 -5.656 -7.335 1.00 33.22 C ATOM 30 O ILE A 3 3.386 -6.311 -6.356 1.00 35.11 O ATOM 31 CB ILE A 3 3.246 -3.109 -7.161 1.00 20.31 C ATOM 32 CG1 ILE A 3 2.573 -1.892 -6.524 1.00 4.43 C ATOM 33 CG2 ILE A 3 3.748 -2.812 -8.575 1.00 60.04 C ATOM 34 CD1 ILE A 3 3.498 -0.673 -6.559 1.00 23.43 C ATOM 0 H ILE A 3 1.983 -4.838 -5.150 1.00 61.33 H new ATOM 0 HA ILE A 3 1.654 -4.191 -8.017 1.00 24.05 H new ATOM 0 HB ILE A 3 4.119 -3.349 -6.553 1.00 20.31 H new ATOM 0 HG12 ILE A 3 1.647 -1.666 -7.053 1.00 4.43 H new ATOM 0 HG13 ILE A 3 2.304 -2.119 -5.493 1.00 4.43 H new ATOM 0 HG21 ILE A 3 4.412 -1.948 -8.551 1.00 60.04 H new ATOM 0 HG22 ILE A 3 4.291 -3.676 -8.957 1.00 60.04 H new ATOM 0 HG23 ILE A 3 2.899 -2.600 -9.225 1.00 60.04 H new ATOM 0 HD11 ILE A 3 2.995 0.178 -6.100 1.00 23.43 H new ATOM 0 HD12 ILE A 3 4.413 -0.894 -6.009 1.00 23.43 H new ATOM 0 HD13 ILE A 3 3.746 -0.434 -7.593 1.00 23.43 H new ATOM 46 N ASN A 4 3.226 -6.022 -8.593 1.00 41.22 N ATOM 47 CA ASN A 4 3.899 -7.269 -8.914 1.00 74.14 C ATOM 48 C ASN A 4 2.908 -8.427 -8.781 1.00 34.03 C ATOM 49 O ASN A 4 3.148 -9.371 -8.030 1.00 22.20 O ATOM 50 CB ASN A 4 5.062 -7.530 -7.956 1.00 44.11 C ATOM 51 CG ASN A 4 6.164 -8.343 -8.639 1.00 74.23 C ATOM 52 OD1 ASN A 4 6.379 -8.261 -9.837 1.00 63.13 O ATOM 53 ND2 ASN A 4 6.846 -9.131 -7.813 1.00 40.11 N ATOM 0 H ASN A 4 2.930 -5.477 -9.402 1.00 41.22 H new ATOM 0 HA ASN A 4 4.281 -7.193 -9.932 1.00 74.14 H new ATOM 0 HB2 ASN A 4 5.469 -6.581 -7.606 1.00 44.11 H new ATOM 0 HB3 ASN A 4 4.701 -8.066 -7.078 1.00 44.11 H new ATOM 0 HD21 ASN A 4 7.601 -9.715 -8.172 1.00 40.11 H new ATOM 0 HD22 ASN A 4 6.614 -9.152 -6.820 1.00 40.11 H new ATOM 60 N THR A 5 1.814 -8.316 -9.521 1.00 21.34 N ATOM 61 CA THR A 5 0.786 -9.342 -9.494 1.00 75.41 C ATOM 62 C THR A 5 0.589 -9.936 -10.890 1.00 73.23 C ATOM 63 O THR A 5 0.619 -11.154 -11.061 1.00 15.03 O ATOM 64 CB THR A 5 -0.486 -8.722 -8.913 1.00 14.22 C ATOM 65 OG1 THR A 5 -0.023 -7.951 -7.807 1.00 61.34 O ATOM 66 CG2 THR A 5 -1.410 -9.764 -8.279 1.00 62.42 C ATOM 0 H THR A 5 1.618 -7.531 -10.143 1.00 21.34 H new ATOM 0 HA THR A 5 1.078 -10.177 -8.857 1.00 75.41 H new ATOM 0 HB THR A 5 -1.023 -8.192 -9.700 1.00 14.22 H new ATOM 0 HG1 THR A 5 -0.784 -7.512 -7.373 1.00 61.34 H new ATOM 0 HG21 THR A 5 -2.297 -9.270 -7.882 1.00 62.42 H new ATOM 0 HG22 THR A 5 -1.707 -10.493 -9.033 1.00 62.42 H new ATOM 0 HG23 THR A 5 -0.885 -10.272 -7.470 1.00 62.42 H new ATOM 74 N LEU A 6 0.392 -9.048 -11.854 1.00 32.23 N ATOM 75 CA LEU A 6 0.190 -9.469 -13.230 1.00 20.23 C ATOM 76 C LEU A 6 -0.847 -10.594 -13.268 1.00 1.53 C ATOM 77 O LEU A 6 -0.507 -11.762 -13.089 1.00 34.20 O ATOM 78 CB LEU A 6 1.525 -9.842 -13.877 1.00 42.22 C ATOM 79 CG LEU A 6 2.450 -8.674 -14.228 1.00 32.14 C ATOM 80 CD1 LEU A 6 2.053 -8.042 -15.563 1.00 70.43 C ATOM 81 CD2 LEU A 6 2.487 -7.645 -13.096 1.00 30.54 C ATOM 0 H LEU A 6 0.368 -8.039 -11.709 1.00 32.23 H new ATOM 0 HA LEU A 6 -0.208 -8.647 -13.825 1.00 20.23 H new ATOM 0 HB2 LEU A 6 2.058 -10.512 -13.203 1.00 42.22 H new ATOM 0 HB3 LEU A 6 1.320 -10.404 -14.788 1.00 42.22 H new ATOM 0 HG LEU A 6 3.462 -9.063 -14.344 1.00 32.14 H new ATOM 0 HD11 LEU A 6 2.726 -7.215 -15.788 1.00 70.43 H new ATOM 0 HD12 LEU A 6 2.119 -8.790 -16.353 1.00 70.43 H new ATOM 0 HD13 LEU A 6 1.030 -7.671 -15.500 1.00 70.43 H new ATOM 0 HD21 LEU A 6 3.151 -6.826 -13.371 1.00 30.54 H new ATOM 0 HD22 LEU A 6 1.483 -7.256 -12.925 1.00 30.54 H new ATOM 0 HD23 LEU A 6 2.853 -8.119 -12.185 1.00 30.54 H new ATOM 93 N GLN A 7 -2.090 -10.201 -13.502 1.00 14.34 N ATOM 94 CA GLN A 7 -3.179 -11.161 -13.565 1.00 52.13 C ATOM 95 C GLN A 7 -3.269 -11.769 -14.966 1.00 54.14 C ATOM 96 O GLN A 7 -2.752 -12.858 -15.209 1.00 21.23 O ATOM 97 CB GLN A 7 -4.505 -10.514 -13.162 1.00 55.41 C ATOM 98 CG GLN A 7 -4.517 -10.171 -11.671 1.00 54.41 C ATOM 99 CD GLN A 7 -4.674 -11.432 -10.820 1.00 34.14 C ATOM 100 OE1 GLN A 7 -3.813 -12.295 -10.777 1.00 42.13 O ATOM 101 NE2 GLN A 7 -5.819 -11.491 -10.146 1.00 15.24 N ATOM 0 H GLN A 7 -2.368 -9.231 -13.650 1.00 14.34 H new ATOM 0 HA GLN A 7 -2.973 -11.962 -12.855 1.00 52.13 H new ATOM 0 HB2 GLN A 7 -4.665 -9.609 -13.748 1.00 55.41 H new ATOM 0 HB3 GLN A 7 -5.328 -11.191 -13.390 1.00 55.41 H new ATOM 0 HG2 GLN A 7 -3.592 -9.661 -11.404 1.00 54.41 H new ATOM 0 HG3 GLN A 7 -5.334 -9.481 -11.459 1.00 54.41 H new ATOM 0 HE21 GLN A 7 -6.498 -10.734 -10.226 1.00 15.24 H new ATOM 0 HE22 GLN A 7 -6.018 -12.293 -9.549 1.00 15.24 H new ATOM 110 N LYS A 8 -3.930 -11.038 -15.852 1.00 74.53 N ATOM 111 CA LYS A 8 -4.095 -11.492 -17.223 1.00 20.22 C ATOM 112 C LYS A 8 -4.913 -10.461 -18.002 1.00 51.42 C ATOM 113 O LYS A 8 -4.356 -9.652 -18.743 1.00 63.30 O ATOM 114 CB LYS A 8 -4.692 -12.901 -17.253 1.00 10.41 C ATOM 115 CG LYS A 8 -5.809 -13.045 -16.218 1.00 14.44 C ATOM 116 CD LYS A 8 -5.583 -14.273 -15.334 1.00 73.32 C ATOM 117 CE LYS A 8 -5.942 -13.974 -13.877 1.00 63.42 C ATOM 118 NZ LYS A 8 -4.792 -14.263 -12.991 1.00 31.21 N ATOM 0 H LYS A 8 -4.357 -10.135 -15.647 1.00 74.53 H new ATOM 0 HA LYS A 8 -3.127 -11.571 -17.717 1.00 20.22 H new ATOM 0 HB2 LYS A 8 -5.084 -13.113 -18.248 1.00 10.41 H new ATOM 0 HB3 LYS A 8 -3.911 -13.635 -17.055 1.00 10.41 H new ATOM 0 HG2 LYS A 8 -5.853 -12.149 -15.598 1.00 14.44 H new ATOM 0 HG3 LYS A 8 -6.770 -13.129 -16.725 1.00 14.44 H new ATOM 0 HD2 LYS A 8 -6.188 -15.104 -15.698 1.00 73.32 H new ATOM 0 HD3 LYS A 8 -4.541 -14.585 -15.399 1.00 73.32 H new ATOM 0 HE2 LYS A 8 -6.234 -12.929 -13.775 1.00 63.42 H new ATOM 0 HE3 LYS A 8 -6.800 -14.575 -13.577 1.00 63.42 H new ATOM 0 HZ1 LYS A 8 -4.903 -13.743 -12.097 1.00 31.21 H new ATOM 0 HZ2 LYS A 8 -4.752 -15.284 -12.795 1.00 31.21 H new ATOM 0 HZ3 LYS A 8 -3.911 -13.966 -13.457 1.00 31.21 H new ATOM 132 N TYR A 9 -6.222 -10.522 -17.808 1.00 73.13 N ATOM 133 CA TYR A 9 -7.123 -9.603 -18.484 1.00 21.32 C ATOM 134 C TYR A 9 -6.565 -8.179 -18.469 1.00 13.41 C ATOM 135 O TYR A 9 -6.887 -7.373 -19.341 1.00 30.00 O ATOM 136 CB TYR A 9 -8.431 -9.635 -17.690 1.00 44.23 C ATOM 137 CG TYR A 9 -8.354 -8.927 -16.336 1.00 23.30 C ATOM 138 CD1 TYR A 9 -7.333 -9.229 -15.457 1.00 12.42 C ATOM 139 CD2 TYR A 9 -9.305 -7.988 -15.993 1.00 42.22 C ATOM 140 CE1 TYR A 9 -7.261 -8.563 -14.182 1.00 41.41 C ATOM 141 CE2 TYR A 9 -9.232 -7.322 -14.719 1.00 14.15 C ATOM 142 CZ TYR A 9 -8.214 -7.642 -13.876 1.00 31.11 C ATOM 143 OH TYR A 9 -8.146 -7.013 -12.672 1.00 63.20 O ATOM 0 H TYR A 9 -6.681 -11.193 -17.192 1.00 73.13 H new ATOM 0 HA TYR A 9 -7.259 -9.894 -19.525 1.00 21.32 H new ATOM 0 HB2 TYR A 9 -9.217 -9.172 -18.286 1.00 44.23 H new ATOM 0 HB3 TYR A 9 -8.722 -10.673 -17.530 1.00 44.23 H new ATOM 0 HD1 TYR A 9 -6.589 -9.964 -15.725 1.00 12.42 H new ATOM 0 HD2 TYR A 9 -10.104 -7.753 -16.680 1.00 42.22 H new ATOM 0 HE1 TYR A 9 -6.468 -8.790 -13.485 1.00 41.41 H new ATOM 0 HE2 TYR A 9 -9.969 -6.584 -14.439 1.00 14.15 H new ATOM 0 HH TYR A 9 -7.384 -6.396 -12.668 1.00 63.20 H new ATOM 153 N TYR A 10 -5.739 -7.911 -17.468 1.00 61.24 N ATOM 154 CA TYR A 10 -5.133 -6.598 -17.328 1.00 55.34 C ATOM 155 C TYR A 10 -3.711 -6.706 -16.777 1.00 5.25 C ATOM 156 O TYR A 10 -3.129 -5.709 -16.350 1.00 30.41 O ATOM 157 CB TYR A 10 -6.001 -5.838 -16.323 1.00 33.51 C ATOM 158 CG TYR A 10 -5.502 -5.926 -14.879 1.00 73.02 C ATOM 159 CD1 TYR A 10 -4.909 -7.086 -14.423 1.00 52.12 C ATOM 160 CD2 TYR A 10 -5.645 -4.845 -14.033 1.00 32.31 C ATOM 161 CE1 TYR A 10 -4.439 -7.168 -13.065 1.00 35.35 C ATOM 162 CE2 TYR A 10 -5.176 -4.928 -12.674 1.00 45.22 C ATOM 163 CZ TYR A 10 -4.596 -6.085 -12.257 1.00 62.21 C ATOM 164 OH TYR A 10 -4.152 -6.163 -10.974 1.00 32.02 O ATOM 0 H TYR A 10 -5.475 -8.581 -16.746 1.00 61.24 H new ATOM 0 HA TYR A 10 -5.076 -6.097 -18.294 1.00 55.34 H new ATOM 0 HB2 TYR A 10 -6.047 -4.790 -16.618 1.00 33.51 H new ATOM 0 HB3 TYR A 10 -7.018 -6.227 -16.370 1.00 33.51 H new ATOM 0 HD1 TYR A 10 -4.798 -7.932 -15.085 1.00 52.12 H new ATOM 0 HD2 TYR A 10 -6.108 -3.937 -14.390 1.00 32.31 H new ATOM 0 HE1 TYR A 10 -3.972 -8.069 -12.696 1.00 35.35 H new ATOM 0 HE2 TYR A 10 -5.283 -4.090 -12.001 1.00 45.22 H new ATOM 0 HH TYR A 10 -4.329 -5.316 -10.514 1.00 32.02 H new ATOM 174 N CYS A 11 -3.191 -7.924 -16.803 1.00 22.22 N ATOM 175 CA CYS A 11 -1.847 -8.175 -16.310 1.00 60.55 C ATOM 176 C CYS A 11 -0.949 -7.018 -16.752 1.00 73.03 C ATOM 177 O CYS A 11 -0.662 -6.869 -17.939 1.00 1.21 O ATOM 178 CB CYS A 11 -1.313 -9.527 -16.789 1.00 3.10 C ATOM 179 SG CYS A 11 0.308 -9.455 -17.635 1.00 63.31 S ATOM 0 H CYS A 11 -3.676 -8.748 -17.158 1.00 22.22 H new ATOM 0 HA CYS A 11 -1.860 -8.228 -15.221 1.00 60.55 H new ATOM 0 HB2 CYS A 11 -1.230 -10.194 -15.931 1.00 3.10 H new ATOM 0 HB3 CYS A 11 -2.042 -9.970 -17.468 1.00 3.10 H new ATOM 184 N ARG A 12 -0.531 -6.228 -15.774 1.00 34.41 N ATOM 185 CA ARG A 12 0.328 -5.089 -16.047 1.00 52.10 C ATOM 186 C ARG A 12 1.438 -4.997 -14.998 1.00 35.32 C ATOM 187 O ARG A 12 1.182 -5.147 -13.804 1.00 31.10 O ATOM 188 CB ARG A 12 -0.472 -3.784 -16.049 1.00 64.41 C ATOM 189 CG ARG A 12 0.322 -2.656 -16.711 1.00 71.11 C ATOM 190 CD ARG A 12 0.356 -1.413 -15.819 1.00 72.24 C ATOM 191 NE ARG A 12 -0.008 -0.215 -16.608 1.00 12.34 N ATOM 192 CZ ARG A 12 -1.258 0.083 -16.989 1.00 20.34 C ATOM 193 NH1 ARG A 12 -2.271 -0.729 -16.656 1.00 61.00 N ATOM 194 NH2 ARG A 12 -1.495 1.192 -17.702 1.00 61.01 N ATOM 0 H ARG A 12 -0.772 -6.355 -14.791 1.00 34.41 H new ATOM 0 HA ARG A 12 0.768 -5.234 -17.034 1.00 52.10 H new ATOM 0 HB2 ARG A 12 -1.413 -3.931 -16.579 1.00 64.41 H new ATOM 0 HB3 ARG A 12 -0.723 -3.505 -15.026 1.00 64.41 H new ATOM 0 HG2 ARG A 12 1.339 -2.992 -16.912 1.00 71.11 H new ATOM 0 HG3 ARG A 12 -0.127 -2.406 -17.672 1.00 71.11 H new ATOM 0 HD2 ARG A 12 -0.336 -1.534 -14.986 1.00 72.24 H new ATOM 0 HD3 ARG A 12 1.351 -1.289 -15.392 1.00 72.24 H new ATOM 0 HE ARG A 12 0.739 0.424 -16.879 1.00 12.34 H new ATOM 0 HH11 ARG A 12 -2.090 -1.573 -16.113 1.00 61.00 H new ATOM 0 HH12 ARG A 12 -3.222 -0.503 -16.946 1.00 61.00 H new ATOM 0 HH21 ARG A 12 -0.724 1.810 -17.955 1.00 61.01 H new ATOM 0 HH22 ARG A 12 -2.446 1.418 -17.992 1.00 61.01 H new ATOM 208 N VAL A 13 2.646 -4.752 -15.481 1.00 44.33 N ATOM 209 CA VAL A 13 3.796 -4.638 -14.600 1.00 21.40 C ATOM 210 C VAL A 13 4.309 -3.197 -14.620 1.00 53.03 C ATOM 211 O VAL A 13 5.105 -2.805 -13.768 1.00 60.55 O ATOM 212 CB VAL A 13 4.864 -5.658 -14.999 1.00 63.44 C ATOM 213 CG1 VAL A 13 5.516 -5.277 -16.330 1.00 5.23 C ATOM 214 CG2 VAL A 13 5.915 -5.812 -13.898 1.00 33.23 C ATOM 0 H VAL A 13 2.854 -4.629 -16.472 1.00 44.33 H new ATOM 0 HA VAL A 13 3.513 -4.868 -13.573 1.00 21.40 H new ATOM 0 HB VAL A 13 4.373 -6.622 -15.130 1.00 63.44 H new ATOM 0 HG11 VAL A 13 6.271 -6.018 -16.591 1.00 5.23 H new ATOM 0 HG12 VAL A 13 4.756 -5.243 -17.111 1.00 5.23 H new ATOM 0 HG13 VAL A 13 5.985 -4.298 -16.238 1.00 5.23 H new ATOM 0 HG21 VAL A 13 6.662 -6.543 -14.208 1.00 33.23 H new ATOM 0 HG22 VAL A 13 6.399 -4.852 -13.720 1.00 33.23 H new ATOM 0 HG23 VAL A 13 5.434 -6.151 -12.981 1.00 33.23 H new ATOM 224 N ARG A 14 3.831 -2.447 -15.602 1.00 50.42 N ATOM 225 CA ARG A 14 4.231 -1.057 -15.745 1.00 11.03 C ATOM 226 C ARG A 14 3.548 -0.430 -16.962 1.00 64.32 C ATOM 227 O ARG A 14 2.657 0.405 -16.817 1.00 62.12 O ATOM 228 CB ARG A 14 5.748 -0.934 -15.899 1.00 40.43 C ATOM 229 CG ARG A 14 6.306 0.157 -14.983 1.00 13.22 C ATOM 230 CD ARG A 14 7.609 -0.295 -14.322 1.00 64.40 C ATOM 231 NE ARG A 14 7.881 0.527 -13.122 1.00 51.42 N ATOM 232 CZ ARG A 14 8.906 0.319 -12.285 1.00 1.31 C ATOM 233 NH1 ARG A 14 9.763 -0.686 -12.511 1.00 53.13 N ATOM 234 NH2 ARG A 14 9.075 1.116 -11.221 1.00 13.41 N ATOM 0 H ARG A 14 3.170 -2.775 -16.306 1.00 50.42 H new ATOM 0 HA ARG A 14 3.925 -0.529 -14.842 1.00 11.03 H new ATOM 0 HB2 ARG A 14 6.219 -1.888 -15.663 1.00 40.43 H new ATOM 0 HB3 ARG A 14 5.994 -0.704 -16.936 1.00 40.43 H new ATOM 0 HG2 ARG A 14 6.482 1.065 -15.559 1.00 13.22 H new ATOM 0 HG3 ARG A 14 5.572 0.404 -14.216 1.00 13.22 H new ATOM 0 HD2 ARG A 14 7.539 -1.347 -14.044 1.00 64.40 H new ATOM 0 HD3 ARG A 14 8.434 -0.206 -15.028 1.00 64.40 H new ATOM 0 HE ARG A 14 7.248 1.301 -12.919 1.00 51.42 H new ATOM 0 HH11 ARG A 14 9.635 -1.293 -13.321 1.00 53.13 H new ATOM 0 HH12 ARG A 14 10.543 -0.844 -11.873 1.00 53.13 H new ATOM 0 HH21 ARG A 14 8.423 1.881 -11.048 1.00 13.41 H new ATOM 0 HH22 ARG A 14 9.856 0.957 -10.584 1.00 13.41 H new ATOM 248 N GLY A 15 3.993 -0.858 -18.135 1.00 11.41 N ATOM 249 CA GLY A 15 3.436 -0.349 -19.377 1.00 0.21 C ATOM 250 C GLY A 15 2.121 -1.053 -19.718 1.00 23.34 C ATOM 251 O GLY A 15 1.599 -1.824 -18.913 1.00 63.04 O ATOM 0 H GLY A 15 4.732 -1.551 -18.251 1.00 11.41 H new ATOM 0 HA2 GLY A 15 3.266 0.724 -19.291 1.00 0.21 H new ATOM 0 HA3 GLY A 15 4.151 -0.494 -20.187 1.00 0.21 H new ATOM 255 N ALA A 16 1.624 -0.764 -20.911 1.00 13.32 N ATOM 256 CA ALA A 16 0.380 -1.360 -21.368 1.00 12.22 C ATOM 257 C ALA A 16 0.342 -2.832 -20.952 1.00 13.31 C ATOM 258 O ALA A 16 1.275 -3.583 -21.230 1.00 73.42 O ATOM 259 CB ALA A 16 0.252 -1.178 -22.882 1.00 24.24 C ATOM 0 H ALA A 16 2.060 -0.125 -21.576 1.00 13.32 H new ATOM 0 HA ALA A 16 -0.475 -0.865 -20.907 1.00 12.22 H new ATOM 0 HB1 ALA A 16 -0.681 -1.625 -23.225 1.00 24.24 H new ATOM 0 HB2 ALA A 16 0.255 -0.115 -23.122 1.00 24.24 H new ATOM 0 HB3 ALA A 16 1.091 -1.664 -23.379 1.00 24.24 H new ATOM 265 N ILE A 17 -0.747 -3.199 -20.292 1.00 61.12 N ATOM 266 CA ILE A 17 -0.919 -4.568 -19.835 1.00 41.32 C ATOM 267 C ILE A 17 -0.525 -5.529 -20.958 1.00 74.14 C ATOM 268 O ILE A 17 0.173 -6.514 -20.722 1.00 1.55 O ATOM 269 CB ILE A 17 -2.340 -4.783 -19.311 1.00 51.01 C ATOM 270 CG1 ILE A 17 -3.297 -5.136 -20.451 1.00 54.03 C ATOM 271 CG2 ILE A 17 -2.821 -3.568 -18.515 1.00 24.24 C ATOM 272 CD1 ILE A 17 -3.624 -3.902 -21.295 1.00 63.00 C ATOM 0 H ILE A 17 -1.519 -2.573 -20.063 1.00 61.12 H new ATOM 0 HA ILE A 17 -0.259 -4.775 -18.992 1.00 41.32 H new ATOM 0 HB ILE A 17 -2.327 -5.631 -18.627 1.00 51.01 H new ATOM 0 HG12 ILE A 17 -2.849 -5.904 -21.082 1.00 54.03 H new ATOM 0 HG13 ILE A 17 -4.216 -5.555 -20.042 1.00 54.03 H new ATOM 0 HG21 ILE A 17 -3.834 -3.747 -18.154 1.00 24.24 H new ATOM 0 HG22 ILE A 17 -2.157 -3.403 -17.666 1.00 24.24 H new ATOM 0 HG23 ILE A 17 -2.815 -2.687 -19.157 1.00 24.24 H new ATOM 0 HD11 ILE A 17 -4.306 -4.181 -22.098 1.00 63.00 H new ATOM 0 HD12 ILE A 17 -4.094 -3.145 -20.667 1.00 63.00 H new ATOM 0 HD13 ILE A 17 -2.706 -3.500 -21.722 1.00 63.00 H new ATOM 284 N CYS A 18 -0.991 -5.210 -22.157 1.00 61.21 N ATOM 285 CA CYS A 18 -0.696 -6.033 -23.318 1.00 34.43 C ATOM 286 C CYS A 18 -0.205 -5.120 -24.442 1.00 42.03 C ATOM 287 O CYS A 18 -0.455 -3.916 -24.423 1.00 4.24 O ATOM 288 CB CYS A 18 -1.909 -6.863 -23.745 1.00 61.01 C ATOM 289 SG CYS A 18 -3.386 -5.884 -24.203 1.00 65.23 S ATOM 0 H CYS A 18 -1.571 -4.393 -22.349 1.00 61.21 H new ATOM 0 HA CYS A 18 0.085 -6.752 -23.069 1.00 34.43 H new ATOM 0 HB2 CYS A 18 -1.625 -7.485 -24.594 1.00 61.01 H new ATOM 0 HB3 CYS A 18 -2.175 -7.537 -22.931 1.00 61.01 H new ATOM 294 N HIS A 19 0.485 -5.728 -25.396 1.00 44.20 N ATOM 295 CA HIS A 19 1.014 -4.984 -26.527 1.00 23.12 C ATOM 296 C HIS A 19 -0.071 -4.063 -27.088 1.00 61.11 C ATOM 297 O HIS A 19 -1.223 -4.469 -27.229 1.00 33.31 O ATOM 298 CB HIS A 19 1.589 -5.933 -27.580 1.00 25.21 C ATOM 299 CG HIS A 19 2.212 -5.232 -28.764 1.00 33.20 C ATOM 300 ND1 HIS A 19 1.579 -4.207 -29.445 1.00 45.14 N ATOM 301 CD2 HIS A 19 3.415 -5.419 -29.379 1.00 73.00 C ATOM 302 CE1 HIS A 19 2.375 -3.803 -30.425 1.00 73.10 C ATOM 303 NE2 HIS A 19 3.511 -4.556 -30.383 1.00 4.24 N ATOM 0 H HIS A 19 0.690 -6.727 -25.409 1.00 44.20 H new ATOM 0 HA HIS A 19 1.841 -4.355 -26.198 1.00 23.12 H new ATOM 0 HB2 HIS A 19 2.340 -6.568 -27.110 1.00 25.21 H new ATOM 0 HB3 HIS A 19 0.794 -6.589 -27.936 1.00 25.21 H new ATOM 0 HD2 HIS A 19 4.162 -6.146 -29.097 1.00 73.00 H new ATOM 0 HE1 HIS A 19 2.161 -3.016 -31.133 1.00 73.10 H new ATOM 0 HE2 HIS A 19 4.304 -4.470 -31.019 1.00 4.24 H new ATOM 312 N PRO A 20 0.347 -2.807 -27.402 1.00 31.53 N ATOM 313 CA PRO A 20 -0.576 -1.825 -27.945 1.00 30.34 C ATOM 314 C PRO A 20 -0.894 -2.123 -29.411 1.00 63.33 C ATOM 315 O PRO A 20 -0.005 -2.481 -30.183 1.00 3.25 O ATOM 316 CB PRO A 20 0.114 -0.486 -27.747 1.00 11.55 C ATOM 317 CG PRO A 20 1.585 -0.802 -27.528 1.00 75.22 C ATOM 318 CD PRO A 20 1.704 -2.291 -27.248 1.00 60.45 C ATOM 0 HA PRO A 20 -1.545 -1.837 -27.446 1.00 30.34 H new ATOM 0 HB2 PRO A 20 -0.022 0.156 -28.618 1.00 11.55 H new ATOM 0 HB3 PRO A 20 -0.303 0.045 -26.891 1.00 11.55 H new ATOM 0 HG2 PRO A 20 2.169 -0.531 -28.408 1.00 75.22 H new ATOM 0 HG3 PRO A 20 1.980 -0.224 -26.693 1.00 75.22 H new ATOM 0 HD2 PRO A 20 2.392 -2.771 -27.944 1.00 60.45 H new ATOM 0 HD3 PRO A 20 2.086 -2.476 -26.244 1.00 60.45 H new ATOM 326 N VAL A 21 -2.164 -1.965 -29.752 1.00 52.13 N ATOM 327 CA VAL A 21 -2.610 -2.212 -31.113 1.00 33.31 C ATOM 328 C VAL A 21 -2.862 -3.710 -31.298 1.00 63.11 C ATOM 329 O VAL A 21 -3.963 -4.118 -31.663 1.00 52.33 O ATOM 330 CB VAL A 21 -1.593 -1.649 -32.108 1.00 32.34 C ATOM 331 CG1 VAL A 21 -2.233 -1.428 -33.480 1.00 1.24 C ATOM 332 CG2 VAL A 21 -0.967 -0.357 -31.579 1.00 72.04 C ATOM 0 H VAL A 21 -2.899 -1.669 -29.110 1.00 52.13 H new ATOM 0 HA VAL A 21 -3.551 -1.697 -31.306 1.00 33.31 H new ATOM 0 HB VAL A 21 -0.796 -2.383 -32.225 1.00 32.34 H new ATOM 0 HG11 VAL A 21 -1.489 -1.027 -34.168 1.00 1.24 H new ATOM 0 HG12 VAL A 21 -2.608 -2.377 -33.863 1.00 1.24 H new ATOM 0 HG13 VAL A 21 -3.058 -0.722 -33.387 1.00 1.24 H new ATOM 0 HG21 VAL A 21 -0.248 0.023 -32.305 1.00 72.04 H new ATOM 0 HG22 VAL A 21 -1.748 0.387 -31.419 1.00 72.04 H new ATOM 0 HG23 VAL A 21 -0.459 -0.558 -30.636 1.00 72.04 H new ATOM 342 N PHE A 22 -1.822 -4.489 -31.038 1.00 2.32 N ATOM 343 CA PHE A 22 -1.916 -5.933 -31.171 1.00 51.43 C ATOM 344 C PHE A 22 -0.753 -6.626 -30.458 1.00 74.24 C ATOM 345 O PHE A 22 0.058 -5.972 -29.806 1.00 2.15 O ATOM 346 CB PHE A 22 -1.844 -6.249 -32.666 1.00 61.23 C ATOM 347 CG PHE A 22 -0.418 -6.353 -33.212 1.00 53.33 C ATOM 348 CD1 PHE A 22 0.590 -5.662 -32.616 1.00 1.11 C ATOM 349 CD2 PHE A 22 -0.160 -7.135 -34.294 1.00 25.30 C ATOM 350 CE1 PHE A 22 1.913 -5.758 -33.123 1.00 1.13 C ATOM 351 CE2 PHE A 22 1.164 -7.231 -34.801 1.00 35.32 C ATOM 352 CZ PHE A 22 2.172 -6.540 -34.204 1.00 71.54 C ATOM 0 H PHE A 22 -0.910 -4.147 -30.736 1.00 2.32 H new ATOM 0 HA PHE A 22 -2.844 -6.289 -30.724 1.00 51.43 H new ATOM 0 HB2 PHE A 22 -2.363 -7.189 -32.854 1.00 61.23 H new ATOM 0 HB3 PHE A 22 -2.377 -5.474 -33.217 1.00 61.23 H new ATOM 0 HD1 PHE A 22 0.385 -5.040 -31.757 1.00 1.11 H new ATOM 0 HD2 PHE A 22 -0.961 -7.683 -34.768 1.00 25.30 H new ATOM 0 HE1 PHE A 22 2.714 -5.209 -32.649 1.00 1.13 H new ATOM 0 HE2 PHE A 22 1.370 -7.852 -35.660 1.00 35.32 H new ATOM 0 HZ PHE A 22 3.178 -6.613 -34.589 1.00 71.54 H new ATOM 362 N CYS A 23 -0.710 -7.942 -30.608 1.00 1.12 N ATOM 363 CA CYS A 23 0.340 -8.731 -29.986 1.00 71.44 C ATOM 364 C CYS A 23 1.105 -9.466 -31.089 1.00 43.50 C ATOM 365 O CYS A 23 0.501 -10.104 -31.950 1.00 3.24 O ATOM 366 CB CYS A 23 -0.222 -9.697 -28.941 1.00 72.45 C ATOM 367 SG CYS A 23 0.985 -10.256 -27.685 1.00 1.33 S ATOM 0 H CYS A 23 -1.385 -8.481 -31.151 1.00 1.12 H new ATOM 0 HA CYS A 23 1.022 -8.073 -29.447 1.00 71.44 H new ATOM 0 HB2 CYS A 23 -1.057 -9.215 -28.433 1.00 72.45 H new ATOM 0 HB3 CYS A 23 -0.623 -10.571 -29.454 1.00 72.45 H new ATOM 372 N PRO A 24 2.459 -9.347 -31.026 1.00 33.43 N ATOM 373 CA PRO A 24 3.313 -9.992 -32.008 1.00 61.23 C ATOM 374 C PRO A 24 3.398 -11.499 -31.756 1.00 41.14 C ATOM 375 O PRO A 24 2.474 -12.092 -31.202 1.00 62.42 O ATOM 376 CB PRO A 24 4.656 -9.292 -31.882 1.00 2.03 C ATOM 377 CG PRO A 24 4.642 -8.606 -30.525 1.00 44.03 C ATOM 378 CD PRO A 24 3.209 -8.600 -30.021 1.00 13.42 C ATOM 0 HA PRO A 24 2.927 -9.904 -33.023 1.00 61.23 H new ATOM 0 HB2 PRO A 24 5.477 -10.006 -31.950 1.00 2.03 H new ATOM 0 HB3 PRO A 24 4.796 -8.568 -32.685 1.00 2.03 H new ATOM 0 HG2 PRO A 24 5.291 -9.132 -29.825 1.00 44.03 H new ATOM 0 HG3 PRO A 24 5.022 -7.588 -30.608 1.00 44.03 H new ATOM 0 HD2 PRO A 24 3.132 -9.069 -29.040 1.00 13.42 H new ATOM 0 HD3 PRO A 24 2.830 -7.583 -29.919 1.00 13.42 H new ATOM 386 N ARG A 25 4.516 -12.074 -32.175 1.00 75.44 N ATOM 387 CA ARG A 25 4.733 -13.501 -32.002 1.00 44.41 C ATOM 388 C ARG A 25 6.113 -13.757 -31.393 1.00 4.51 C ATOM 389 O ARG A 25 6.982 -12.887 -31.428 1.00 44.31 O ATOM 390 CB ARG A 25 4.628 -14.240 -33.337 1.00 72.22 C ATOM 391 CG ARG A 25 3.248 -14.881 -33.501 1.00 62.13 C ATOM 392 CD ARG A 25 2.360 -14.043 -34.423 1.00 43.23 C ATOM 393 NE ARG A 25 0.943 -14.435 -34.255 1.00 62.13 N ATOM 394 CZ ARG A 25 -0.084 -13.811 -34.848 1.00 32.44 C ATOM 395 NH1 ARG A 25 0.141 -12.762 -35.650 1.00 65.41 N ATOM 396 NH2 ARG A 25 -1.337 -14.237 -34.637 1.00 55.33 N ATOM 0 H ARG A 25 5.281 -11.578 -32.633 1.00 75.44 H new ATOM 0 HA ARG A 25 3.960 -13.875 -31.331 1.00 44.41 H new ATOM 0 HB2 ARG A 25 4.810 -13.545 -34.157 1.00 72.22 H new ATOM 0 HB3 ARG A 25 5.399 -15.008 -33.393 1.00 72.22 H new ATOM 0 HG2 ARG A 25 3.356 -15.886 -33.909 1.00 62.13 H new ATOM 0 HG3 ARG A 25 2.772 -14.983 -32.526 1.00 62.13 H new ATOM 0 HD2 ARG A 25 2.482 -12.984 -34.195 1.00 43.23 H new ATOM 0 HD3 ARG A 25 2.664 -14.183 -35.460 1.00 43.23 H new ATOM 0 HE ARG A 25 0.735 -15.230 -33.650 1.00 62.13 H new ATOM 0 HH11 ARG A 25 1.095 -12.438 -35.810 1.00 65.41 H new ATOM 0 HH12 ARG A 25 -0.641 -12.288 -36.101 1.00 65.41 H new ATOM 0 HH21 ARG A 25 -1.508 -15.035 -34.026 1.00 55.33 H new ATOM 0 HH22 ARG A 25 -2.120 -13.763 -35.088 1.00 55.33 H new ATOM 410 N ARG A 26 6.272 -14.954 -30.848 1.00 52.05 N ATOM 411 CA ARG A 26 7.531 -15.335 -30.232 1.00 64.35 C ATOM 412 C ARG A 26 7.762 -14.529 -28.952 1.00 73.45 C ATOM 413 O ARG A 26 8.711 -14.788 -28.215 1.00 4.43 O ATOM 414 CB ARG A 26 8.704 -15.107 -31.189 1.00 14.43 C ATOM 415 CG ARG A 26 9.485 -16.402 -31.417 1.00 44.12 C ATOM 416 CD ARG A 26 9.135 -17.022 -32.771 1.00 71.32 C ATOM 417 NE ARG A 26 8.174 -18.133 -32.586 1.00 1.45 N ATOM 418 CZ ARG A 26 8.447 -19.257 -31.910 1.00 62.34 C ATOM 419 NH1 ARG A 26 9.654 -19.428 -31.353 1.00 14.12 N ATOM 420 NH2 ARG A 26 7.514 -20.212 -31.793 1.00 12.31 N ATOM 0 H ARG A 26 5.549 -15.673 -30.820 1.00 52.05 H new ATOM 0 HA ARG A 26 7.474 -16.397 -29.991 1.00 64.35 H new ATOM 0 HB2 ARG A 26 8.333 -14.730 -32.142 1.00 14.43 H new ATOM 0 HB3 ARG A 26 9.368 -14.345 -30.781 1.00 14.43 H new ATOM 0 HG2 ARG A 26 10.555 -16.198 -31.372 1.00 44.12 H new ATOM 0 HG3 ARG A 26 9.262 -17.111 -30.620 1.00 44.12 H new ATOM 0 HD2 ARG A 26 8.706 -16.265 -33.427 1.00 71.32 H new ATOM 0 HD3 ARG A 26 10.039 -17.389 -33.257 1.00 71.32 H new ATOM 0 HE ARG A 26 7.246 -18.037 -32.999 1.00 1.45 H new ATOM 0 HH11 ARG A 26 10.365 -18.702 -31.444 1.00 14.12 H new ATOM 0 HH12 ARG A 26 9.862 -20.284 -30.838 1.00 14.12 H new ATOM 0 HH21 ARG A 26 6.596 -20.083 -32.219 1.00 12.31 H new ATOM 0 HH22 ARG A 26 7.722 -21.068 -31.278 1.00 12.31 H new ATOM 434 N TYR A 27 6.876 -13.570 -28.728 1.00 44.41 N ATOM 435 CA TYR A 27 6.971 -12.724 -27.550 1.00 63.30 C ATOM 436 C TYR A 27 7.061 -13.567 -26.276 1.00 60.22 C ATOM 437 O TYR A 27 8.126 -14.085 -25.944 1.00 3.53 O ATOM 438 CB TYR A 27 5.680 -11.904 -27.515 1.00 4.05 C ATOM 439 CG TYR A 27 4.443 -12.670 -27.987 1.00 21.02 C ATOM 440 CD1 TYR A 27 4.423 -14.049 -27.934 1.00 3.13 C ATOM 441 CD2 TYR A 27 3.347 -11.982 -28.466 1.00 33.11 C ATOM 442 CE1 TYR A 27 3.259 -14.770 -28.378 1.00 52.02 C ATOM 443 CE2 TYR A 27 2.182 -12.703 -28.910 1.00 61.14 C ATOM 444 CZ TYR A 27 2.196 -14.061 -28.845 1.00 33.53 C ATOM 445 OH TYR A 27 1.096 -14.742 -29.264 1.00 72.44 O ATOM 0 H TYR A 27 6.089 -13.360 -29.342 1.00 44.41 H new ATOM 0 HA TYR A 27 7.862 -12.098 -27.597 1.00 63.30 H new ATOM 0 HB2 TYR A 27 5.511 -11.554 -26.496 1.00 4.05 H new ATOM 0 HB3 TYR A 27 5.807 -11.019 -28.139 1.00 4.05 H new ATOM 0 HD1 TYR A 27 5.281 -14.587 -27.559 1.00 3.13 H new ATOM 0 HD2 TYR A 27 3.363 -10.903 -28.508 1.00 33.11 H new ATOM 0 HE1 TYR A 27 3.230 -15.849 -28.341 1.00 52.02 H new ATOM 0 HE2 TYR A 27 1.317 -12.177 -29.286 1.00 61.14 H new ATOM 0 HH TYR A 27 0.415 -14.107 -29.570 1.00 72.44 H new ATOM 455 N LYS A 28 5.928 -13.679 -25.598 1.00 24.20 N ATOM 456 CA LYS A 28 5.866 -14.450 -24.368 1.00 73.41 C ATOM 457 C LYS A 28 4.597 -14.074 -23.599 1.00 65.24 C ATOM 458 O LYS A 28 4.546 -13.029 -22.953 1.00 40.35 O ATOM 459 CB LYS A 28 7.151 -14.273 -23.558 1.00 44.40 C ATOM 460 CG LYS A 28 8.081 -15.475 -23.734 1.00 43.34 C ATOM 461 CD LYS A 28 9.549 -15.044 -23.692 1.00 12.33 C ATOM 462 CE LYS A 28 10.324 -15.841 -22.640 1.00 51.54 C ATOM 463 NZ LYS A 28 10.671 -17.182 -23.159 1.00 64.34 N ATOM 0 H LYS A 28 5.046 -13.249 -25.877 1.00 24.20 H new ATOM 0 HA LYS A 28 5.802 -15.515 -24.590 1.00 73.41 H new ATOM 0 HB2 LYS A 28 7.662 -13.364 -23.875 1.00 44.40 H new ATOM 0 HB3 LYS A 28 6.906 -14.150 -22.503 1.00 44.40 H new ATOM 0 HG2 LYS A 28 7.890 -16.205 -22.948 1.00 43.34 H new ATOM 0 HG3 LYS A 28 7.870 -15.967 -24.684 1.00 43.34 H new ATOM 0 HD2 LYS A 28 10.003 -15.191 -24.672 1.00 12.33 H new ATOM 0 HD3 LYS A 28 9.613 -13.979 -23.467 1.00 12.33 H new ATOM 0 HE2 LYS A 28 11.232 -15.305 -22.365 1.00 51.54 H new ATOM 0 HE3 LYS A 28 9.725 -15.939 -21.735 1.00 51.54 H new ATOM 0 HZ1 LYS A 28 11.196 -17.710 -22.433 1.00 64.34 H new ATOM 0 HZ2 LYS A 28 9.800 -17.697 -23.399 1.00 64.34 H new ATOM 0 HZ3 LYS A 28 11.261 -17.083 -24.010 1.00 64.34 H new ATOM 477 N GLN A 29 3.605 -14.947 -23.695 1.00 24.14 N ATOM 478 CA GLN A 29 2.341 -14.720 -23.016 1.00 53.42 C ATOM 479 C GLN A 29 2.566 -14.570 -21.510 1.00 54.12 C ATOM 480 O GLN A 29 3.055 -15.490 -20.858 1.00 24.34 O ATOM 481 CB GLN A 29 1.349 -15.846 -23.313 1.00 71.10 C ATOM 482 CG GLN A 29 -0.088 -15.397 -23.040 1.00 72.42 C ATOM 483 CD GLN A 29 -0.677 -16.142 -21.840 1.00 5.21 C ATOM 484 OE1 GLN A 29 -0.594 -17.354 -21.727 1.00 41.21 O ATOM 485 NE2 GLN A 29 -1.273 -15.351 -20.952 1.00 73.25 N ATOM 0 H GLN A 29 3.651 -15.813 -24.233 1.00 24.14 H new ATOM 0 HA GLN A 29 1.910 -13.792 -23.393 1.00 53.42 H new ATOM 0 HB2 GLN A 29 1.446 -16.155 -24.354 1.00 71.10 H new ATOM 0 HB3 GLN A 29 1.585 -16.715 -22.699 1.00 71.10 H new ATOM 0 HG2 GLN A 29 -0.108 -14.324 -22.852 1.00 72.42 H new ATOM 0 HG3 GLN A 29 -0.703 -15.577 -23.922 1.00 72.42 H new ATOM 0 HE21 GLN A 29 -1.307 -14.344 -21.108 1.00 73.25 H new ATOM 0 HE22 GLN A 29 -1.696 -15.752 -20.115 1.00 73.25 H new ATOM 494 N ILE A 30 2.197 -13.403 -21.002 1.00 71.13 N ATOM 495 CA ILE A 30 2.352 -13.121 -19.585 1.00 43.04 C ATOM 496 C ILE A 30 0.977 -12.856 -18.969 1.00 23.33 C ATOM 497 O ILE A 30 0.850 -12.748 -17.750 1.00 41.41 O ATOM 498 CB ILE A 30 3.351 -11.982 -19.372 1.00 65.12 C ATOM 499 CG1 ILE A 30 4.754 -12.390 -19.828 1.00 32.51 C ATOM 500 CG2 ILE A 30 3.337 -11.505 -17.918 1.00 63.25 C ATOM 501 CD1 ILE A 30 5.127 -13.771 -19.284 1.00 32.02 C ATOM 0 H ILE A 30 1.791 -12.642 -21.546 1.00 71.13 H new ATOM 0 HA ILE A 30 2.772 -13.984 -19.068 1.00 43.04 H new ATOM 0 HB ILE A 30 3.044 -11.139 -19.991 1.00 65.12 H new ATOM 0 HG12 ILE A 30 4.798 -12.400 -20.917 1.00 32.51 H new ATOM 0 HG13 ILE A 30 5.480 -11.652 -19.487 1.00 32.51 H new ATOM 0 HG21 ILE A 30 4.056 -10.695 -17.794 1.00 63.25 H new ATOM 0 HG22 ILE A 30 2.340 -11.147 -17.662 1.00 63.25 H new ATOM 0 HG23 ILE A 30 3.605 -12.332 -17.261 1.00 63.25 H new ATOM 0 HD11 ILE A 30 6.128 -14.037 -19.623 1.00 32.02 H new ATOM 0 HD12 ILE A 30 5.106 -13.751 -18.194 1.00 32.02 H new ATOM 0 HD13 ILE A 30 4.413 -14.510 -19.647 1.00 32.02 H new ATOM 513 N GLY A 31 -0.017 -12.760 -19.839 1.00 33.24 N ATOM 514 CA GLY A 31 -1.378 -12.510 -19.395 1.00 32.32 C ATOM 515 C GLY A 31 -2.211 -11.875 -20.510 1.00 43.31 C ATOM 516 O GLY A 31 -1.942 -10.748 -20.925 1.00 34.21 O ATOM 0 H GLY A 31 0.092 -12.851 -20.849 1.00 33.24 H new ATOM 0 HA2 GLY A 31 -1.839 -13.446 -19.080 1.00 32.32 H new ATOM 0 HA3 GLY A 31 -1.366 -11.852 -18.526 1.00 32.32 H new ATOM 520 N THR A 32 -3.204 -12.625 -20.964 1.00 12.40 N ATOM 521 CA THR A 32 -4.078 -12.149 -22.023 1.00 43.42 C ATOM 522 C THR A 32 -4.954 -11.001 -21.517 1.00 31.55 C ATOM 523 O THR A 32 -5.544 -11.094 -20.441 1.00 72.53 O ATOM 524 CB THR A 32 -4.881 -13.342 -22.546 1.00 5.52 C ATOM 525 OG1 THR A 32 -5.297 -14.023 -21.366 1.00 35.11 O ATOM 526 CG2 THR A 32 -4.005 -14.362 -23.276 1.00 21.12 C ATOM 0 H THR A 32 -3.423 -13.559 -20.618 1.00 12.40 H new ATOM 0 HA THR A 32 -3.505 -11.736 -22.853 1.00 43.42 H new ATOM 0 HB THR A 32 -5.662 -12.988 -23.218 1.00 5.52 H new ATOM 0 HG1 THR A 32 -5.547 -13.368 -20.681 1.00 35.11 H new ATOM 0 HG21 THR A 32 -4.624 -15.188 -23.627 1.00 21.12 H new ATOM 0 HG22 THR A 32 -3.522 -13.883 -24.128 1.00 21.12 H new ATOM 0 HG23 THR A 32 -3.244 -14.742 -22.594 1.00 21.12 H new ATOM 534 N CYS A 33 -5.011 -9.946 -22.315 1.00 54.11 N ATOM 535 CA CYS A 33 -5.806 -8.782 -21.961 1.00 42.11 C ATOM 536 C CYS A 33 -7.053 -8.764 -22.847 1.00 32.22 C ATOM 537 O CYS A 33 -7.596 -7.700 -23.139 1.00 52.01 O ATOM 538 CB CYS A 33 -4.999 -7.488 -22.085 1.00 53.43 C ATOM 539 SG CYS A 33 -5.054 -6.705 -23.739 1.00 23.14 S ATOM 0 H CYS A 33 -4.520 -9.872 -23.206 1.00 54.11 H new ATOM 0 HA CYS A 33 -6.106 -8.847 -20.915 1.00 42.11 H new ATOM 0 HB2 CYS A 33 -5.368 -6.774 -21.348 1.00 53.43 H new ATOM 0 HB3 CYS A 33 -3.960 -7.699 -21.833 1.00 53.43 H new ATOM 544 N GLY A 34 -7.471 -9.955 -23.249 1.00 71.32 N ATOM 545 CA GLY A 34 -8.644 -10.090 -24.096 1.00 35.13 C ATOM 546 C GLY A 34 -8.516 -11.301 -25.022 1.00 40.13 C ATOM 547 O GLY A 34 -8.955 -12.398 -24.681 1.00 13.22 O ATOM 0 H GLY A 34 -7.018 -10.836 -23.004 1.00 71.32 H new ATOM 0 HA2 GLY A 34 -9.534 -10.194 -23.476 1.00 35.13 H new ATOM 0 HA3 GLY A 34 -8.774 -9.186 -24.690 1.00 35.13 H new ATOM 551 N LEU A 35 -7.912 -11.061 -26.177 1.00 3.23 N ATOM 552 CA LEU A 35 -7.720 -12.118 -27.155 1.00 41.10 C ATOM 553 C LEU A 35 -6.222 -12.365 -27.345 1.00 70.12 C ATOM 554 O LEU A 35 -5.396 -11.726 -26.695 1.00 53.13 O ATOM 555 CB LEU A 35 -8.458 -11.787 -28.453 1.00 53.35 C ATOM 556 CG LEU A 35 -9.455 -10.628 -28.381 1.00 60.05 C ATOM 557 CD1 LEU A 35 -9.891 -10.192 -29.782 1.00 2.04 C ATOM 558 CD2 LEU A 35 -10.649 -10.987 -27.495 1.00 54.50 C ATOM 0 H LEU A 35 -7.549 -10.150 -26.457 1.00 3.23 H new ATOM 0 HA LEU A 35 -8.155 -13.051 -26.797 1.00 41.10 H new ATOM 0 HB2 LEU A 35 -7.718 -11.557 -29.220 1.00 53.35 H new ATOM 0 HB3 LEU A 35 -8.991 -12.679 -28.782 1.00 53.35 H new ATOM 0 HG LEU A 35 -8.956 -9.776 -27.919 1.00 60.05 H new ATOM 0 HD11 LEU A 35 -10.599 -9.367 -29.702 1.00 2.04 H new ATOM 0 HD12 LEU A 35 -9.019 -9.868 -30.350 1.00 2.04 H new ATOM 0 HD13 LEU A 35 -10.366 -11.030 -30.293 1.00 2.04 H new ATOM 0 HD21 LEU A 35 -11.342 -10.147 -27.461 1.00 54.50 H new ATOM 0 HD22 LEU A 35 -11.157 -11.860 -27.905 1.00 54.50 H new ATOM 0 HD23 LEU A 35 -10.300 -11.211 -26.487 1.00 54.50 H new ATOM 570 N PRO A 36 -5.909 -13.319 -28.263 1.00 2.31 N ATOM 571 CA PRO A 36 -4.525 -13.658 -28.547 1.00 20.31 C ATOM 572 C PRO A 36 -3.857 -12.574 -29.395 1.00 11.23 C ATOM 573 O PRO A 36 -2.696 -12.707 -29.778 1.00 22.53 O ATOM 574 CB PRO A 36 -4.586 -15.006 -29.247 1.00 53.00 C ATOM 575 CG PRO A 36 -6.015 -15.153 -29.743 1.00 74.15 C ATOM 576 CD PRO A 36 -6.860 -14.096 -29.052 1.00 14.04 C ATOM 0 HA PRO A 36 -3.914 -13.719 -27.646 1.00 20.31 H new ATOM 0 HB2 PRO A 36 -3.879 -15.048 -30.075 1.00 53.00 H new ATOM 0 HB3 PRO A 36 -4.325 -15.814 -28.563 1.00 53.00 H new ATOM 0 HG2 PRO A 36 -6.058 -15.029 -30.825 1.00 74.15 H new ATOM 0 HG3 PRO A 36 -6.395 -16.150 -29.521 1.00 74.15 H new ATOM 0 HD2 PRO A 36 -7.380 -13.469 -29.776 1.00 14.04 H new ATOM 0 HD3 PRO A 36 -7.622 -14.550 -28.419 1.00 14.04 H new ATOM 584 N GLY A 37 -4.620 -11.524 -29.663 1.00 64.00 N ATOM 585 CA GLY A 37 -4.116 -10.417 -30.458 1.00 71.14 C ATOM 586 C GLY A 37 -3.658 -9.263 -29.564 1.00 74.01 C ATOM 587 O GLY A 37 -3.090 -8.286 -30.048 1.00 42.34 O ATOM 0 H GLY A 37 -5.583 -11.417 -29.344 1.00 64.00 H new ATOM 0 HA2 GLY A 37 -3.284 -10.757 -31.074 1.00 71.14 H new ATOM 0 HA3 GLY A 37 -4.894 -10.069 -31.137 1.00 71.14 H new ATOM 591 N THR A 38 -3.923 -9.414 -28.275 1.00 35.51 N ATOM 592 CA THR A 38 -3.546 -8.397 -27.309 1.00 21.14 C ATOM 593 C THR A 38 -3.350 -9.022 -25.926 1.00 12.53 C ATOM 594 O THR A 38 -4.283 -9.071 -25.125 1.00 41.23 O ATOM 595 CB THR A 38 -4.613 -7.301 -27.335 1.00 2.11 C ATOM 596 OG1 THR A 38 -5.073 -7.297 -28.683 1.00 51.25 O ATOM 597 CG2 THR A 38 -4.022 -5.903 -27.139 1.00 25.42 C ATOM 0 H THR A 38 -4.395 -10.226 -27.877 1.00 35.51 H new ATOM 0 HA THR A 38 -2.588 -7.944 -27.565 1.00 21.14 H new ATOM 0 HB THR A 38 -5.351 -7.495 -26.557 1.00 2.11 H new ATOM 0 HG1 THR A 38 -5.769 -6.615 -28.789 1.00 51.25 H new ATOM 0 HG21 THR A 38 -4.822 -5.163 -27.166 1.00 25.42 H new ATOM 0 HG22 THR A 38 -3.515 -5.854 -26.175 1.00 25.42 H new ATOM 0 HG23 THR A 38 -3.308 -5.695 -27.936 1.00 25.42 H new ATOM 605 N LYS A 39 -2.131 -9.483 -25.687 1.00 54.11 N ATOM 606 CA LYS A 39 -1.801 -10.102 -24.415 1.00 34.23 C ATOM 607 C LYS A 39 -0.484 -9.522 -23.896 1.00 51.34 C ATOM 608 O LYS A 39 0.152 -8.715 -24.573 1.00 61.42 O ATOM 609 CB LYS A 39 -1.792 -11.626 -24.547 1.00 62.53 C ATOM 610 CG LYS A 39 -0.931 -12.068 -25.733 1.00 32.44 C ATOM 611 CD LYS A 39 0.476 -12.455 -25.274 1.00 63.22 C ATOM 612 CE LYS A 39 0.891 -13.808 -25.858 1.00 14.44 C ATOM 613 NZ LYS A 39 2.364 -13.893 -25.974 1.00 14.51 N ATOM 0 H LYS A 39 -1.360 -9.440 -26.353 1.00 54.11 H new ATOM 0 HA LYS A 39 -2.565 -9.874 -23.671 1.00 34.23 H new ATOM 0 HB2 LYS A 39 -1.409 -12.072 -23.629 1.00 62.53 H new ATOM 0 HB3 LYS A 39 -2.811 -11.989 -24.677 1.00 62.53 H new ATOM 0 HG2 LYS A 39 -1.401 -12.916 -26.232 1.00 32.44 H new ATOM 0 HG3 LYS A 39 -0.870 -11.261 -26.464 1.00 32.44 H new ATOM 0 HD2 LYS A 39 1.187 -11.688 -25.583 1.00 63.22 H new ATOM 0 HD3 LYS A 39 0.508 -12.500 -24.185 1.00 63.22 H new ATOM 0 HE2 LYS A 39 0.523 -14.613 -25.222 1.00 14.44 H new ATOM 0 HE3 LYS A 39 0.435 -13.943 -26.839 1.00 14.44 H new ATOM 0 HZ1 LYS A 39 2.676 -14.856 -25.736 1.00 14.51 H new ATOM 0 HZ2 LYS A 39 2.649 -13.667 -26.948 1.00 14.51 H new ATOM 0 HZ3 LYS A 39 2.804 -13.215 -25.319 1.00 14.51 H new ATOM 627 N CYS A 40 -0.114 -9.954 -22.700 1.00 61.41 N ATOM 628 CA CYS A 40 1.116 -9.488 -22.083 1.00 41.31 C ATOM 629 C CYS A 40 2.294 -10.149 -22.801 1.00 25.13 C ATOM 630 O CYS A 40 2.803 -11.175 -22.351 1.00 72.13 O ATOM 631 CB CYS A 40 1.135 -9.766 -20.579 1.00 2.33 C ATOM 632 SG CYS A 40 -0.245 -9.014 -19.642 1.00 13.32 S ATOM 0 H CYS A 40 -0.645 -10.622 -22.141 1.00 61.41 H new ATOM 0 HA CYS A 40 1.190 -8.405 -22.186 1.00 41.31 H new ATOM 0 HB2 CYS A 40 1.116 -10.845 -20.423 1.00 2.33 H new ATOM 0 HB3 CYS A 40 2.076 -9.401 -20.168 1.00 2.33 H new ATOM 637 N CYS A 41 2.695 -9.534 -23.904 1.00 74.41 N ATOM 638 CA CYS A 41 3.804 -10.051 -24.688 1.00 54.22 C ATOM 639 C CYS A 41 5.005 -9.125 -24.488 1.00 62.13 C ATOM 640 O CYS A 41 4.875 -7.905 -24.576 1.00 32.13 O ATOM 641 CB CYS A 41 3.433 -10.194 -26.166 1.00 22.33 C ATOM 642 SG CYS A 41 2.076 -9.102 -26.726 1.00 71.32 S ATOM 0 H CYS A 41 2.272 -8.683 -24.273 1.00 74.41 H new ATOM 0 HA CYS A 41 4.059 -11.054 -24.346 1.00 54.22 H new ATOM 0 HB2 CYS A 41 4.317 -9.990 -26.769 1.00 22.33 H new ATOM 0 HB3 CYS A 41 3.149 -11.229 -26.356 1.00 22.33 H new ATOM 647 N LYS A 42 6.148 -9.741 -24.224 1.00 3.52 N ATOM 648 CA LYS A 42 7.372 -8.987 -24.011 1.00 2.12 C ATOM 649 C LYS A 42 8.544 -9.735 -24.650 1.00 2.34 C ATOM 650 O LYS A 42 8.804 -10.890 -24.316 1.00 1.21 O ATOM 651 CB LYS A 42 7.568 -8.693 -22.522 1.00 43.02 C ATOM 652 CG LYS A 42 7.551 -9.984 -21.701 1.00 64.25 C ATOM 653 CD LYS A 42 8.871 -10.174 -20.951 1.00 63.43 C ATOM 654 CE LYS A 42 8.690 -9.927 -19.452 1.00 65.04 C ATOM 655 NZ LYS A 42 8.959 -8.509 -19.125 1.00 54.21 N ATOM 0 H LYS A 42 6.252 -10.753 -24.153 1.00 3.52 H new ATOM 0 HA LYS A 42 7.310 -8.014 -24.499 1.00 2.12 H new ATOM 0 HB2 LYS A 42 8.515 -8.175 -22.372 1.00 43.02 H new ATOM 0 HB3 LYS A 42 6.780 -8.025 -22.173 1.00 43.02 H new ATOM 0 HG2 LYS A 42 6.725 -9.956 -20.990 1.00 64.25 H new ATOM 0 HG3 LYS A 42 7.377 -10.835 -22.359 1.00 64.25 H new ATOM 0 HD2 LYS A 42 9.244 -11.185 -21.114 1.00 63.43 H new ATOM 0 HD3 LYS A 42 9.621 -9.490 -21.348 1.00 63.43 H new ATOM 0 HE2 LYS A 42 7.675 -10.189 -19.154 1.00 65.04 H new ATOM 0 HE3 LYS A 42 9.364 -10.571 -18.887 1.00 65.04 H new ATOM 0 HZ1 LYS A 42 8.832 -8.358 -18.104 1.00 54.21 H new ATOM 0 HZ2 LYS A 42 9.936 -8.271 -19.391 1.00 54.21 H new ATOM 0 HZ3 LYS A 42 8.299 -7.900 -19.650 1.00 54.21 H new ATOM 669 N LYS A 43 9.221 -9.045 -25.557 1.00 35.53 N ATOM 670 CA LYS A 43 10.359 -9.630 -26.245 1.00 52.03 C ATOM 671 C LYS A 43 11.355 -10.163 -25.213 1.00 74.44 C ATOM 672 O LYS A 43 11.712 -11.340 -25.241 1.00 32.13 O ATOM 673 CB LYS A 43 10.967 -8.624 -27.224 1.00 43.22 C ATOM 674 CG LYS A 43 10.701 -9.039 -28.673 1.00 4.42 C ATOM 675 CD LYS A 43 11.677 -10.130 -29.118 1.00 52.15 C ATOM 676 CE LYS A 43 11.393 -10.564 -30.558 1.00 4.20 C ATOM 677 NZ LYS A 43 10.116 -11.308 -30.633 1.00 42.21 N ATOM 0 H LYS A 43 9.003 -8.087 -25.831 1.00 35.53 H new ATOM 0 HA LYS A 43 10.043 -10.479 -26.851 1.00 52.03 H new ATOM 0 HB2 LYS A 43 10.547 -7.635 -27.042 1.00 43.22 H new ATOM 0 HB3 LYS A 43 12.041 -8.550 -27.055 1.00 43.22 H new ATOM 0 HG2 LYS A 43 9.677 -9.400 -28.770 1.00 4.42 H new ATOM 0 HG3 LYS A 43 10.796 -8.172 -29.327 1.00 4.42 H new ATOM 0 HD2 LYS A 43 12.700 -9.762 -29.040 1.00 52.15 H new ATOM 0 HD3 LYS A 43 11.596 -10.989 -28.452 1.00 52.15 H new ATOM 0 HE2 LYS A 43 11.349 -9.689 -31.206 1.00 4.20 H new ATOM 0 HE3 LYS A 43 12.207 -11.190 -30.923 1.00 4.20 H new ATOM 0 HZ1 LYS A 43 10.028 -11.753 -31.569 1.00 42.21 H new ATOM 0 HZ2 LYS A 43 10.098 -12.043 -29.897 1.00 42.21 H new ATOM 0 HZ3 LYS A 43 9.323 -10.652 -30.486 1.00 42.21 H new ATOM 691 N PRO A 44 11.786 -9.248 -24.304 1.00 72.43 N ATOM 692 CA PRO A 44 12.733 -9.615 -23.266 1.00 3.35 C ATOM 693 C PRO A 44 12.053 -10.436 -22.168 1.00 45.00 C ATOM 694 O PRO A 44 12.726 -11.048 -21.339 1.00 54.04 O ATOM 695 CB PRO A 44 13.292 -8.295 -22.760 1.00 3.12 C ATOM 696 CG PRO A 44 12.306 -7.227 -23.203 1.00 53.04 C ATOM 697 CD PRO A 44 11.384 -7.846 -24.242 1.00 23.14 C ATOM 0 HA PRO A 44 13.533 -10.257 -23.634 1.00 3.35 H new ATOM 0 HB2 PRO A 44 13.395 -8.305 -21.675 1.00 3.12 H new ATOM 0 HB3 PRO A 44 14.283 -8.107 -23.173 1.00 3.12 H new ATOM 0 HG2 PRO A 44 11.731 -6.861 -22.352 1.00 53.04 H new ATOM 0 HG3 PRO A 44 12.834 -6.371 -23.623 1.00 53.04 H new ATOM 0 HD2 PRO A 44 10.338 -7.746 -23.953 1.00 23.14 H new ATOM 0 HD3 PRO A 44 11.495 -7.359 -25.211 1.00 23.14 H new TER 705 PRO A 44