USER MOD reduce.3.24.130724 H: found=0, std=0, add=250, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 243 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 1 ARG N :NH3+ -172:sc= 0 (180deg=-0.0652) USER MOD Single : A 3 SER OG : rot -34:sc= 0.156 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 31 ASN : amide:sc= -1.62! C(o=-1.6!,f=-2.4!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -3.814 6.250 4.915 1.00 11.00 N ATOM 2 CA ARG A 1 -4.455 5.256 4.070 1.00 3.05 C ATOM 3 C ARG A 1 -4.999 4.106 4.921 1.00 62.23 C ATOM 4 O ARG A 1 -6.140 3.685 4.744 1.00 11.32 O ATOM 5 CB ARG A 1 -3.476 4.698 3.036 1.00 63.51 C ATOM 6 CG ARG A 1 -3.977 4.955 1.613 1.00 15.45 C ATOM 7 CD ARG A 1 -2.810 5.223 0.661 1.00 74.13 C ATOM 8 NE ARG A 1 -2.440 3.979 -0.050 1.00 4.54 N ATOM 9 CZ ARG A 1 -3.242 3.344 -0.932 1.00 42.31 C ATOM 10 NH1 ARG A 1 -4.467 3.832 -1.218 1.00 24.14 N ATOM 11 NH2 ARG A 1 -2.809 2.237 -1.508 1.00 61.35 N ATOM 0 H1 ARG A 1 -3.570 7.085 4.345 1.00 11.00 H new ATOM 0 H2 ARG A 1 -4.464 6.529 5.677 1.00 11.00 H new ATOM 0 H3 ARG A 1 -2.948 5.848 5.328 1.00 11.00 H new ATOM 0 HA ARG A 1 -5.277 5.746 3.548 1.00 3.05 H new ATOM 0 HB2 ARG A 1 -2.498 5.159 3.170 1.00 63.51 H new ATOM 0 HB3 ARG A 1 -3.347 3.627 3.192 1.00 63.51 H new ATOM 0 HG2 ARG A 1 -4.546 4.094 1.263 1.00 15.45 H new ATOM 0 HG3 ARG A 1 -4.656 5.808 1.611 1.00 15.45 H new ATOM 0 HD2 ARG A 1 -3.086 5.994 -0.058 1.00 74.13 H new ATOM 0 HD3 ARG A 1 -1.954 5.601 1.220 1.00 74.13 H new ATOM 0 HE ARG A 1 -1.522 3.576 0.138 1.00 4.54 H new ATOM 0 HH11 ARG A 1 -4.794 4.687 -0.767 1.00 24.14 H new ATOM 0 HH12 ARG A 1 -5.066 3.346 -1.885 1.00 24.14 H new ATOM 0 HH21 ARG A 1 -1.882 1.875 -1.284 1.00 61.35 H new ATOM 0 HH22 ARG A 1 -3.401 1.745 -2.176 1.00 61.35 H new ATOM 24 N ARG A 2 -4.156 3.634 5.827 1.00 41.43 N ATOM 25 CA ARG A 2 -4.536 2.541 6.705 1.00 63.22 C ATOM 26 C ARG A 2 -5.205 1.423 5.903 1.00 1.13 C ATOM 27 O ARG A 2 -6.037 0.686 6.431 1.00 64.44 O ATOM 28 CB ARG A 2 -5.497 3.020 7.796 1.00 43.10 C ATOM 29 CG ARG A 2 -5.103 2.451 9.161 1.00 31.32 C ATOM 30 CD ARG A 2 -5.978 3.036 10.271 1.00 40.13 C ATOM 31 NE ARG A 2 -7.016 2.058 10.668 1.00 73.30 N ATOM 32 CZ ARG A 2 -7.712 2.119 11.822 1.00 61.02 C ATOM 33 NH1 ARG A 2 -7.487 3.114 12.707 1.00 71.34 N ATOM 34 NH2 ARG A 2 -8.616 1.191 12.074 1.00 73.11 N ATOM 0 H ARG A 2 -3.211 3.989 5.972 1.00 41.43 H new ATOM 0 HA ARG A 2 -3.628 2.163 7.175 1.00 63.22 H new ATOM 0 HB2 ARG A 2 -5.493 4.109 7.837 1.00 43.10 H new ATOM 0 HB3 ARG A 2 -6.514 2.714 7.550 1.00 43.10 H new ATOM 0 HG2 ARG A 2 -5.202 1.366 9.149 1.00 31.32 H new ATOM 0 HG3 ARG A 2 -4.055 2.674 9.363 1.00 31.32 H new ATOM 0 HD2 ARG A 2 -5.362 3.294 11.132 1.00 40.13 H new ATOM 0 HD3 ARG A 2 -6.448 3.957 9.927 1.00 40.13 H new ATOM 0 HE ARG A 2 -7.218 1.289 10.029 1.00 73.30 H new ATOM 0 HH11 ARG A 2 -6.786 3.827 12.505 1.00 71.34 H new ATOM 0 HH12 ARG A 2 -8.018 3.152 13.577 1.00 71.34 H new ATOM 0 HH21 ARG A 2 -8.780 0.442 11.401 1.00 73.11 H new ATOM 0 HH22 ARG A 2 -9.151 1.222 12.942 1.00 73.11 H new ATOM 47 N SER A 3 -4.816 1.331 4.639 1.00 44.33 N ATOM 48 CA SER A 3 -5.368 0.315 3.759 1.00 53.52 C ATOM 49 C SER A 3 -4.368 -0.831 3.593 1.00 64.14 C ATOM 50 O SER A 3 -4.730 -1.914 3.135 1.00 44.14 O ATOM 51 CB SER A 3 -5.729 0.906 2.394 1.00 21.51 C ATOM 52 OG SER A 3 -5.725 2.331 2.412 1.00 64.01 O ATOM 0 H SER A 3 -4.126 1.943 4.204 1.00 44.33 H new ATOM 0 HA SER A 3 -6.282 -0.070 4.211 1.00 53.52 H new ATOM 0 HB2 SER A 3 -5.020 0.551 1.646 1.00 21.51 H new ATOM 0 HB3 SER A 3 -6.714 0.550 2.094 1.00 21.51 H new ATOM 0 HG SER A 3 -6.030 2.648 3.288 1.00 64.01 H new ATOM 58 N ARG A 4 -3.129 -0.555 3.973 1.00 13.22 N ATOM 59 CA ARG A 4 -2.075 -1.549 3.871 1.00 4.11 C ATOM 60 C ARG A 4 -2.207 -2.579 4.995 1.00 41.40 C ATOM 61 O ARG A 4 -1.502 -3.587 5.005 1.00 54.52 O ATOM 62 CB ARG A 4 -0.694 -0.897 3.947 1.00 61.45 C ATOM 63 CG ARG A 4 -0.437 -0.012 2.726 1.00 71.32 C ATOM 64 CD ARG A 4 0.761 0.911 2.958 1.00 31.44 C ATOM 65 NE ARG A 4 2.022 0.153 2.802 1.00 64.34 N ATOM 66 CZ ARG A 4 2.586 -0.140 1.612 1.00 31.53 C ATOM 67 NH1 ARG A 4 2.005 0.260 0.461 1.00 12.51 N ATOM 68 NH2 ARG A 4 3.715 -0.823 1.589 1.00 73.10 N ATOM 0 H ARG A 4 -2.832 0.344 4.352 1.00 13.22 H new ATOM 0 HA ARG A 4 -2.178 -2.044 2.905 1.00 4.11 H new ATOM 0 HB2 ARG A 4 -0.620 -0.300 4.856 1.00 61.45 H new ATOM 0 HB3 ARG A 4 0.073 -1.669 4.009 1.00 61.45 H new ATOM 0 HG2 ARG A 4 -0.255 -0.637 1.852 1.00 71.32 H new ATOM 0 HG3 ARG A 4 -1.324 0.585 2.512 1.00 71.32 H new ATOM 0 HD2 ARG A 4 0.735 1.739 2.250 1.00 31.44 H new ATOM 0 HD3 ARG A 4 0.709 1.344 3.957 1.00 31.44 H new ATOM 0 HE ARG A 4 2.494 -0.168 3.647 1.00 64.34 H new ATOM 0 HH11 ARG A 4 1.133 0.788 0.487 1.00 12.51 H new ATOM 0 HH12 ARG A 4 2.438 0.034 -0.434 1.00 12.51 H new ATOM 0 HH21 ARG A 4 4.148 -1.121 2.463 1.00 73.10 H new ATOM 0 HH22 ARG A 4 4.154 -1.053 0.697 1.00 73.10 H new ATOM 81 N LYS A 5 -3.115 -2.290 5.916 1.00 31.13 N ATOM 82 CA LYS A 5 -3.349 -3.180 7.041 1.00 25.30 C ATOM 83 C LYS A 5 -4.519 -4.110 6.717 1.00 52.43 C ATOM 84 O LYS A 5 -4.475 -5.299 7.026 1.00 44.23 O ATOM 85 CB LYS A 5 -3.543 -2.375 8.328 1.00 65.21 C ATOM 86 CG LYS A 5 -2.474 -1.288 8.461 1.00 51.12 C ATOM 87 CD LYS A 5 -1.133 -1.888 8.888 1.00 42.22 C ATOM 88 CE LYS A 5 -0.367 -0.924 9.797 1.00 72.30 C ATOM 89 NZ LYS A 5 0.871 -1.561 10.301 1.00 50.31 N ATOM 0 H LYS A 5 -3.697 -1.452 5.906 1.00 31.13 H new ATOM 0 HA LYS A 5 -2.478 -3.812 7.214 1.00 25.30 H new ATOM 0 HB2 LYS A 5 -4.533 -1.919 8.330 1.00 65.21 H new ATOM 0 HB3 LYS A 5 -3.498 -3.042 9.189 1.00 65.21 H new ATOM 0 HG2 LYS A 5 -2.358 -0.769 7.510 1.00 51.12 H new ATOM 0 HG3 LYS A 5 -2.794 -0.546 9.192 1.00 51.12 H new ATOM 0 HD2 LYS A 5 -1.301 -2.830 9.410 1.00 42.22 H new ATOM 0 HD3 LYS A 5 -0.534 -2.115 8.006 1.00 42.22 H new ATOM 0 HE2 LYS A 5 -0.118 -0.016 9.247 1.00 72.30 H new ATOM 0 HE3 LYS A 5 -0.997 -0.626 10.635 1.00 72.30 H new ATOM 0 HZ1 LYS A 5 1.379 -0.894 10.916 1.00 50.31 H new ATOM 0 HZ2 LYS A 5 0.627 -2.414 10.843 1.00 50.31 H new ATOM 0 HZ3 LYS A 5 1.478 -1.823 9.498 1.00 50.31 H new ATOM 102 N ASN A 6 -5.538 -3.533 6.096 1.00 23.22 N ATOM 103 CA ASN A 6 -6.718 -4.297 5.726 1.00 41.53 C ATOM 104 C ASN A 6 -6.680 -4.588 4.224 1.00 3.14 C ATOM 105 O ASN A 6 -6.163 -5.622 3.803 1.00 51.33 O ATOM 106 CB ASN A 6 -7.997 -3.512 6.023 1.00 43.31 C ATOM 107 CG ASN A 6 -8.412 -3.672 7.487 1.00 34.01 C ATOM 108 OD1 ASN A 6 -9.179 -4.549 7.849 1.00 44.12 O ATOM 109 ND2 ASN A 6 -7.864 -2.779 8.305 1.00 51.31 N ATOM 0 H ASN A 6 -5.571 -2.546 5.840 1.00 23.22 H new ATOM 0 HA ASN A 6 -6.719 -5.220 6.306 1.00 41.53 H new ATOM 0 HB2 ASN A 6 -7.840 -2.457 5.799 1.00 43.31 H new ATOM 0 HB3 ASN A 6 -8.800 -3.860 5.374 1.00 43.31 H new ATOM 0 HD21 ASN A 6 -8.078 -2.802 9.302 1.00 51.31 H new ATOM 0 HD22 ASN A 6 -7.230 -2.071 7.936 1.00 51.31 H new ATOM 116 N GLY A 7 -7.234 -3.660 3.459 1.00 4.03 N ATOM 117 CA GLY A 7 -7.271 -3.805 2.014 1.00 10.12 C ATOM 118 C GLY A 7 -8.591 -4.431 1.558 1.00 55.24 C ATOM 119 O GLY A 7 -8.974 -5.498 2.037 1.00 35.53 O ATOM 0 H GLY A 7 -7.661 -2.804 3.813 1.00 4.03 H new ATOM 0 HA2 GLY A 7 -7.146 -2.830 1.544 1.00 10.12 H new ATOM 0 HA3 GLY A 7 -6.438 -4.426 1.686 1.00 10.12 H new ATOM 123 N ILE A 8 -9.251 -3.740 0.640 1.00 13.44 N ATOM 124 CA ILE A 8 -10.519 -4.216 0.115 1.00 34.31 C ATOM 125 C ILE A 8 -11.656 -3.711 1.006 1.00 71.33 C ATOM 126 O ILE A 8 -12.826 -3.802 0.637 1.00 42.31 O ATOM 127 CB ILE A 8 -10.495 -5.736 -0.050 1.00 64.54 C ATOM 128 CG1 ILE A 8 -11.068 -6.151 -1.407 1.00 4.34 C ATOM 129 CG2 ILE A 8 -11.217 -6.425 1.111 1.00 1.41 C ATOM 130 CD1 ILE A 8 -10.021 -6.000 -2.512 1.00 60.33 C ATOM 0 H ILE A 8 -8.931 -2.855 0.247 1.00 13.44 H new ATOM 0 HA ILE A 8 -10.693 -3.814 -0.883 1.00 34.31 H new ATOM 0 HB ILE A 8 -9.456 -6.065 -0.025 1.00 64.54 H new ATOM 0 HG12 ILE A 8 -11.408 -7.186 -1.362 1.00 4.34 H new ATOM 0 HG13 ILE A 8 -11.940 -5.539 -1.640 1.00 4.34 H new ATOM 0 HG21 ILE A 8 -11.185 -7.505 0.969 1.00 1.41 H new ATOM 0 HG22 ILE A 8 -10.725 -6.168 2.049 1.00 1.41 H new ATOM 0 HG23 ILE A 8 -12.255 -6.093 1.142 1.00 1.41 H new ATOM 0 HD11 ILE A 8 -10.453 -6.301 -3.466 1.00 60.33 H new ATOM 0 HD12 ILE A 8 -9.701 -4.960 -2.571 1.00 60.33 H new ATOM 0 HD13 ILE A 8 -9.161 -6.631 -2.287 1.00 60.33 H new ATOM 142 N GLY A 9 -11.272 -3.190 2.162 1.00 23.40 N ATOM 143 CA GLY A 9 -12.244 -2.671 3.109 1.00 64.01 C ATOM 144 C GLY A 9 -12.118 -1.152 3.247 1.00 23.31 C ATOM 145 O GLY A 9 -12.960 -0.510 3.874 1.00 23.42 O ATOM 0 H GLY A 9 -10.301 -3.116 2.464 1.00 23.40 H new ATOM 0 HA2 GLY A 9 -13.251 -2.928 2.780 1.00 64.01 H new ATOM 0 HA3 GLY A 9 -12.097 -3.142 4.081 1.00 64.01 H new ATOM 149 N TYR A 10 -11.061 -0.622 2.650 1.00 32.14 N ATOM 150 CA TYR A 10 -10.814 0.810 2.699 1.00 31.33 C ATOM 151 C TYR A 10 -11.828 1.570 1.842 1.00 62.51 C ATOM 152 O TYR A 10 -12.330 2.616 2.249 1.00 4.42 O ATOM 153 CB TYR A 10 -9.415 1.016 2.117 1.00 75.02 C ATOM 154 CG TYR A 10 -9.399 1.274 0.608 1.00 35.32 C ATOM 155 CD1 TYR A 10 -9.900 2.458 0.105 1.00 11.53 C ATOM 156 CD2 TYR A 10 -8.887 0.322 -0.249 1.00 52.11 C ATOM 157 CE1 TYR A 10 -9.886 2.700 -1.314 1.00 34.52 C ATOM 158 CE2 TYR A 10 -8.873 0.564 -1.669 1.00 55.12 C ATOM 159 CZ TYR A 10 -9.373 1.742 -2.131 1.00 42.22 C ATOM 160 OH TYR A 10 -9.360 1.971 -3.471 1.00 65.41 O ATOM 0 H TYR A 10 -10.366 -1.157 2.130 1.00 32.14 H new ATOM 0 HA TYR A 10 -10.900 1.180 3.721 1.00 31.33 H new ATOM 0 HB2 TYR A 10 -8.942 1.857 2.624 1.00 75.02 H new ATOM 0 HB3 TYR A 10 -8.811 0.135 2.331 1.00 75.02 H new ATOM 0 HD1 TYR A 10 -10.302 3.203 0.776 1.00 11.53 H new ATOM 0 HD2 TYR A 10 -8.497 -0.605 0.145 1.00 52.11 H new ATOM 0 HE1 TYR A 10 -10.274 3.622 -1.721 1.00 34.52 H new ATOM 0 HE2 TYR A 10 -8.475 -0.173 -2.351 1.00 55.12 H new ATOM 0 HH TYR A 10 -8.964 1.201 -3.931 1.00 65.41 H new ATOM 170 N ALA A 11 -12.097 1.015 0.669 1.00 62.43 N ATOM 171 CA ALA A 11 -13.042 1.628 -0.249 1.00 51.34 C ATOM 172 C ALA A 11 -14.397 1.779 0.445 1.00 31.44 C ATOM 173 O ALA A 11 -14.922 2.886 0.556 1.00 51.04 O ATOM 174 CB ALA A 11 -13.131 0.789 -1.526 1.00 34.10 C ATOM 0 H ALA A 11 -11.677 0.148 0.334 1.00 62.43 H new ATOM 0 HA ALA A 11 -12.706 2.624 -0.536 1.00 51.34 H new ATOM 0 HB1 ALA A 11 -13.840 1.249 -2.215 1.00 34.10 H new ATOM 0 HB2 ALA A 11 -12.149 0.737 -1.997 1.00 34.10 H new ATOM 0 HB3 ALA A 11 -13.467 -0.218 -1.277 1.00 34.10 H new ATOM 180 N ILE A 12 -14.925 0.650 0.894 1.00 10.41 N ATOM 181 CA ILE A 12 -16.209 0.643 1.575 1.00 0.11 C ATOM 182 C ILE A 12 -16.106 1.470 2.858 1.00 73.14 C ATOM 183 O ILE A 12 -17.079 2.095 3.278 1.00 4.51 O ATOM 184 CB ILE A 12 -16.686 -0.792 1.804 1.00 54.43 C ATOM 185 CG1 ILE A 12 -17.917 -0.822 2.712 1.00 15.21 C ATOM 186 CG2 ILE A 12 -15.553 -1.666 2.346 1.00 35.32 C ATOM 187 CD1 ILE A 12 -19.044 0.038 2.137 1.00 12.32 C ATOM 0 H ILE A 12 -14.487 -0.266 0.800 1.00 10.41 H new ATOM 0 HA ILE A 12 -16.972 1.112 0.954 1.00 0.11 H new ATOM 0 HB ILE A 12 -16.984 -1.211 0.843 1.00 54.43 H new ATOM 0 HG12 ILE A 12 -18.262 -1.849 2.829 1.00 15.21 H new ATOM 0 HG13 ILE A 12 -17.650 -0.461 3.705 1.00 15.21 H new ATOM 0 HG21 ILE A 12 -15.919 -2.681 2.500 1.00 35.32 H new ATOM 0 HG22 ILE A 12 -14.731 -1.681 1.630 1.00 35.32 H new ATOM 0 HG23 ILE A 12 -15.201 -1.259 3.294 1.00 35.32 H new ATOM 0 HD11 ILE A 12 -19.907 -0.001 2.802 1.00 12.32 H new ATOM 0 HD12 ILE A 12 -18.704 1.069 2.044 1.00 12.32 H new ATOM 0 HD13 ILE A 12 -19.326 -0.341 1.154 1.00 12.32 H new ATOM 199 N GLY A 13 -14.918 1.446 3.445 1.00 42.02 N ATOM 200 CA GLY A 13 -14.675 2.186 4.671 1.00 33.53 C ATOM 201 C GLY A 13 -14.635 3.692 4.405 1.00 10.52 C ATOM 202 O GLY A 13 -14.974 4.490 5.279 1.00 23.01 O ATOM 0 H GLY A 13 -14.114 0.926 3.094 1.00 42.02 H new ATOM 0 HA2 GLY A 13 -15.457 1.962 5.396 1.00 33.53 H new ATOM 0 HA3 GLY A 13 -13.731 1.866 5.112 1.00 33.53 H new ATOM 206 N TYR A 14 -14.218 4.036 3.196 1.00 14.02 N ATOM 207 CA TYR A 14 -14.130 5.432 2.804 1.00 70.43 C ATOM 208 C TYR A 14 -15.518 6.014 2.528 1.00 14.24 C ATOM 209 O TYR A 14 -15.854 7.089 3.022 1.00 60.31 O ATOM 210 CB TYR A 14 -13.314 5.456 1.509 1.00 14.31 C ATOM 211 CG TYR A 14 -13.564 6.688 0.639 1.00 4.42 C ATOM 212 CD1 TYR A 14 -14.642 6.717 -0.222 1.00 41.55 C ATOM 213 CD2 TYR A 14 -12.712 7.771 0.714 1.00 53.34 C ATOM 214 CE1 TYR A 14 -14.878 7.877 -1.042 1.00 55.51 C ATOM 215 CE2 TYR A 14 -12.947 8.931 -0.107 1.00 41.30 C ATOM 216 CZ TYR A 14 -14.019 8.927 -0.944 1.00 42.45 C ATOM 217 OH TYR A 14 -14.242 10.022 -1.718 1.00 60.40 O ATOM 0 H TYR A 14 -13.937 3.372 2.475 1.00 14.02 H new ATOM 0 HA TYR A 14 -13.674 6.024 3.597 1.00 70.43 H new ATOM 0 HB2 TYR A 14 -12.254 5.409 1.759 1.00 14.31 H new ATOM 0 HB3 TYR A 14 -13.545 4.562 0.930 1.00 14.31 H new ATOM 0 HD1 TYR A 14 -15.309 5.870 -0.281 1.00 41.55 H new ATOM 0 HD2 TYR A 14 -11.869 7.749 1.388 1.00 53.34 H new ATOM 0 HE1 TYR A 14 -15.718 7.912 -1.720 1.00 55.51 H new ATOM 0 HE2 TYR A 14 -12.287 9.784 -0.059 1.00 41.30 H new ATOM 0 HH TYR A 14 -13.550 10.693 -1.542 1.00 60.40 H new ATOM 227 N ALA A 15 -16.287 5.277 1.740 1.00 33.33 N ATOM 228 CA ALA A 15 -17.631 5.706 1.393 1.00 61.23 C ATOM 229 C ALA A 15 -18.533 5.589 2.622 1.00 51.23 C ATOM 230 O ALA A 15 -19.228 6.539 2.979 1.00 13.42 O ATOM 231 CB ALA A 15 -18.143 4.876 0.213 1.00 42.44 C ATOM 0 H ALA A 15 -16.005 4.386 1.332 1.00 33.33 H new ATOM 0 HA ALA A 15 -17.632 6.751 1.082 1.00 61.23 H new ATOM 0 HB1 ALA A 15 -19.151 5.198 -0.048 1.00 42.44 H new ATOM 0 HB2 ALA A 15 -17.484 5.017 -0.644 1.00 42.44 H new ATOM 0 HB3 ALA A 15 -18.158 3.822 0.489 1.00 42.44 H new ATOM 237 N PHE A 16 -18.492 4.415 3.237 1.00 72.32 N ATOM 238 CA PHE A 16 -19.298 4.163 4.420 1.00 10.04 C ATOM 239 C PHE A 16 -18.818 5.008 5.601 1.00 61.43 C ATOM 240 O PHE A 16 -19.600 5.746 6.199 1.00 11.24 O ATOM 241 CB PHE A 16 -19.130 2.682 4.766 1.00 75.50 C ATOM 242 CG PHE A 16 -20.154 2.159 5.775 1.00 65.01 C ATOM 243 CD1 PHE A 16 -21.045 3.014 6.345 1.00 2.10 C ATOM 244 CD2 PHE A 16 -20.175 0.838 6.101 1.00 14.42 C ATOM 245 CE1 PHE A 16 -21.997 2.528 7.281 1.00 4.54 C ATOM 246 CE2 PHE A 16 -21.126 0.353 7.038 1.00 32.25 C ATOM 247 CZ PHE A 16 -22.017 1.209 7.607 1.00 75.03 C ATOM 0 H PHE A 16 -17.914 3.629 2.939 1.00 72.32 H new ATOM 0 HA PHE A 16 -20.339 4.421 4.224 1.00 10.04 H new ATOM 0 HB2 PHE A 16 -19.204 2.095 3.851 1.00 75.50 H new ATOM 0 HB3 PHE A 16 -18.128 2.524 5.165 1.00 75.50 H new ATOM 0 HD1 PHE A 16 -21.029 4.062 6.086 1.00 2.10 H new ATOM 0 HD2 PHE A 16 -19.469 0.158 5.647 1.00 14.42 H new ATOM 0 HE1 PHE A 16 -22.705 3.207 7.733 1.00 4.54 H new ATOM 0 HE2 PHE A 16 -21.142 -0.695 7.299 1.00 32.25 H new ATOM 0 HZ PHE A 16 -22.741 0.840 8.318 1.00 75.03 H new ATOM 257 N GLY A 17 -17.535 4.872 5.902 1.00 31.25 N ATOM 258 CA GLY A 17 -16.942 5.615 7.001 1.00 1.51 C ATOM 259 C GLY A 17 -17.115 7.123 6.801 1.00 71.55 C ATOM 260 O GLY A 17 -17.070 7.889 7.762 1.00 12.31 O ATOM 0 H GLY A 17 -16.890 4.259 5.404 1.00 31.25 H new ATOM 0 HA2 GLY A 17 -17.406 5.314 7.940 1.00 1.51 H new ATOM 0 HA3 GLY A 17 -15.882 5.374 7.077 1.00 1.51 H new ATOM 264 N ALA A 18 -17.308 7.502 5.547 1.00 10.12 N ATOM 265 CA ALA A 18 -17.488 8.904 5.208 1.00 31.33 C ATOM 266 C ALA A 18 -18.823 9.393 5.772 1.00 53.22 C ATOM 267 O ALA A 18 -18.876 10.417 6.451 1.00 31.25 O ATOM 268 CB ALA A 18 -17.396 9.079 3.691 1.00 62.04 C ATOM 0 H ALA A 18 -17.344 6.863 4.753 1.00 10.12 H new ATOM 0 HA ALA A 18 -16.700 9.511 5.654 1.00 31.33 H new ATOM 0 HB1 ALA A 18 -17.531 10.130 3.437 1.00 62.04 H new ATOM 0 HB2 ALA A 18 -16.418 8.745 3.345 1.00 62.04 H new ATOM 0 HB3 ALA A 18 -18.173 8.487 3.209 1.00 62.04 H new ATOM 274 N VAL A 19 -19.869 8.638 5.470 1.00 75.24 N ATOM 275 CA VAL A 19 -21.200 8.982 5.938 1.00 21.44 C ATOM 276 C VAL A 19 -21.271 8.780 7.453 1.00 20.13 C ATOM 277 O VAL A 19 -21.961 9.523 8.150 1.00 40.13 O ATOM 278 CB VAL A 19 -22.249 8.168 5.176 1.00 35.54 C ATOM 279 CG1 VAL A 19 -22.271 8.551 3.695 1.00 33.10 C ATOM 280 CG2 VAL A 19 -22.012 6.667 5.351 1.00 4.32 C ATOM 0 H VAL A 19 -19.821 7.789 4.907 1.00 75.24 H new ATOM 0 HA VAL A 19 -21.416 10.032 5.740 1.00 21.44 H new ATOM 0 HB VAL A 19 -23.226 8.404 5.597 1.00 35.54 H new ATOM 0 HG11 VAL A 19 -23.025 7.958 3.177 1.00 33.10 H new ATOM 0 HG12 VAL A 19 -22.511 9.610 3.596 1.00 33.10 H new ATOM 0 HG13 VAL A 19 -21.293 8.359 3.255 1.00 33.10 H new ATOM 0 HG21 VAL A 19 -22.771 6.112 4.800 1.00 4.32 H new ATOM 0 HG22 VAL A 19 -21.024 6.408 4.970 1.00 4.32 H new ATOM 0 HG23 VAL A 19 -22.072 6.410 6.409 1.00 4.32 H new ATOM 290 N GLU A 20 -20.551 7.770 7.918 1.00 53.44 N ATOM 291 CA GLU A 20 -20.524 7.461 9.337 1.00 24.40 C ATOM 292 C GLU A 20 -19.749 8.537 10.100 1.00 34.13 C ATOM 293 O GLU A 20 -20.064 8.835 11.251 1.00 2.22 O ATOM 294 CB GLU A 20 -19.924 6.075 9.585 1.00 23.33 C ATOM 295 CG GLU A 20 -20.740 4.990 8.878 1.00 70.53 C ATOM 296 CD GLU A 20 -21.492 4.124 9.890 1.00 11.13 C ATOM 297 OE1 GLU A 20 -20.877 3.286 10.567 1.00 71.23 O ATOM 298 OE2 GLU A 20 -22.761 4.347 9.962 1.00 34.11 O ATOM 0 H GLU A 20 -19.982 7.155 7.337 1.00 53.44 H new ATOM 0 HA GLU A 20 -21.550 7.449 9.706 1.00 24.40 H new ATOM 0 HB2 GLU A 20 -18.894 6.051 9.228 1.00 23.33 H new ATOM 0 HB3 GLU A 20 -19.895 5.874 10.656 1.00 23.33 H new ATOM 0 HG2 GLU A 20 -21.449 5.452 8.192 1.00 70.53 H new ATOM 0 HG3 GLU A 20 -20.078 4.364 8.279 1.00 70.53 H new ATOM 306 N ARG A 21 -18.751 9.093 9.428 1.00 31.12 N ATOM 307 CA ARG A 21 -17.930 10.130 10.028 1.00 13.02 C ATOM 308 C ARG A 21 -18.808 11.272 10.542 1.00 41.42 C ATOM 309 O ARG A 21 -18.529 11.852 11.590 1.00 24.24 O ATOM 310 CB ARG A 21 -16.921 10.686 9.020 1.00 43.11 C ATOM 311 CG ARG A 21 -15.502 10.221 9.352 1.00 43.42 C ATOM 312 CD ARG A 21 -14.502 10.718 8.305 1.00 4.14 C ATOM 313 NE ARG A 21 -14.829 12.108 7.915 1.00 25.42 N ATOM 314 CZ ARG A 21 -14.678 13.177 8.726 1.00 62.14 C ATOM 315 NH1 ARG A 21 -14.205 13.024 9.981 1.00 72.23 N ATOM 316 NH2 ARG A 21 -15.001 14.374 8.273 1.00 31.42 N ATOM 0 H ARG A 21 -18.493 8.844 8.473 1.00 31.12 H new ATOM 0 HA ARG A 21 -17.387 9.682 10.860 1.00 13.02 H new ATOM 0 HB2 ARG A 21 -17.188 10.360 8.015 1.00 43.11 H new ATOM 0 HB3 ARG A 21 -16.961 11.775 9.023 1.00 43.11 H new ATOM 0 HG2 ARG A 21 -15.216 10.590 10.337 1.00 43.42 H new ATOM 0 HG3 ARG A 21 -15.474 9.132 9.399 1.00 43.42 H new ATOM 0 HD2 ARG A 21 -13.490 10.672 8.706 1.00 4.14 H new ATOM 0 HD3 ARG A 21 -14.527 10.070 7.429 1.00 4.14 H new ATOM 0 HE ARG A 21 -15.191 12.268 6.975 1.00 25.42 H new ATOM 0 HH11 ARG A 21 -13.958 12.095 10.323 1.00 72.23 H new ATOM 0 HH12 ARG A 21 -14.094 13.837 10.587 1.00 72.23 H new ATOM 0 HH21 ARG A 21 -15.358 14.481 7.324 1.00 31.42 H new ATOM 0 HH22 ARG A 21 -14.893 15.192 8.872 1.00 31.42 H new ATOM 329 N ALA A 22 -19.853 11.562 9.779 1.00 25.01 N ATOM 330 CA ALA A 22 -20.773 12.625 10.145 1.00 13.32 C ATOM 331 C ALA A 22 -21.517 12.232 11.424 1.00 3.22 C ATOM 332 O ALA A 22 -21.710 13.059 12.313 1.00 34.04 O ATOM 333 CB ALA A 22 -21.726 12.899 8.979 1.00 13.24 C ATOM 0 H ALA A 22 -20.082 11.079 8.910 1.00 25.01 H new ATOM 0 HA ALA A 22 -20.231 13.548 10.348 1.00 13.32 H new ATOM 0 HB1 ALA A 22 -22.417 13.697 9.253 1.00 13.24 H new ATOM 0 HB2 ALA A 22 -21.152 13.201 8.103 1.00 13.24 H new ATOM 0 HB3 ALA A 22 -22.289 11.995 8.749 1.00 13.24 H new ATOM 339 N VAL A 23 -21.914 10.970 11.475 1.00 25.41 N ATOM 340 CA VAL A 23 -22.632 10.456 12.629 1.00 13.32 C ATOM 341 C VAL A 23 -21.788 10.675 13.887 1.00 62.22 C ATOM 342 O VAL A 23 -22.327 10.805 14.985 1.00 41.33 O ATOM 343 CB VAL A 23 -23.004 8.989 12.407 1.00 61.24 C ATOM 344 CG1 VAL A 23 -23.808 8.441 13.587 1.00 13.45 C ATOM 345 CG2 VAL A 23 -23.767 8.811 11.093 1.00 40.44 C ATOM 0 H VAL A 23 -21.752 10.287 10.735 1.00 25.41 H new ATOM 0 HA VAL A 23 -23.569 10.996 12.766 1.00 13.32 H new ATOM 0 HB VAL A 23 -22.079 8.416 12.339 1.00 61.24 H new ATOM 0 HG11 VAL A 23 -24.059 7.396 13.402 1.00 13.45 H new ATOM 0 HG12 VAL A 23 -23.214 8.516 14.498 1.00 13.45 H new ATOM 0 HG13 VAL A 23 -24.725 9.019 13.703 1.00 13.45 H new ATOM 0 HG21 VAL A 23 -24.020 7.759 10.959 1.00 40.44 H new ATOM 0 HG22 VAL A 23 -24.682 9.403 11.120 1.00 40.44 H new ATOM 0 HG23 VAL A 23 -23.144 9.143 10.263 1.00 40.44 H new ATOM 355 N LEU A 24 -20.480 10.709 13.684 1.00 12.00 N ATOM 356 CA LEU A 24 -19.557 10.909 14.789 1.00 11.05 C ATOM 357 C LEU A 24 -19.519 12.394 15.153 1.00 5.54 C ATOM 358 O LEU A 24 -19.570 12.750 16.330 1.00 33.33 O ATOM 359 CB LEU A 24 -18.183 10.325 14.451 1.00 25.20 C ATOM 360 CG LEU A 24 -18.170 8.864 13.995 1.00 52.31 C ATOM 361 CD1 LEU A 24 -16.737 8.351 13.841 1.00 60.34 C ATOM 362 CD2 LEU A 24 -18.994 7.987 14.939 1.00 44.02 C ATOM 0 H LEU A 24 -20.037 10.602 12.772 1.00 12.00 H new ATOM 0 HA LEU A 24 -19.899 10.371 15.673 1.00 11.05 H new ATOM 0 HB2 LEU A 24 -17.734 10.934 13.666 1.00 25.20 H new ATOM 0 HB3 LEU A 24 -17.545 10.417 15.330 1.00 25.20 H new ATOM 0 HG LEU A 24 -18.640 8.809 13.013 1.00 52.31 H new ATOM 0 HD11 LEU A 24 -16.756 7.311 13.516 1.00 60.34 H new ATOM 0 HD12 LEU A 24 -16.213 8.953 13.099 1.00 60.34 H new ATOM 0 HD13 LEU A 24 -16.220 8.423 14.798 1.00 60.34 H new ATOM 0 HD21 LEU A 24 -18.968 6.954 14.592 1.00 44.02 H new ATOM 0 HD22 LEU A 24 -18.577 8.043 15.944 1.00 44.02 H new ATOM 0 HD23 LEU A 24 -20.026 8.339 14.955 1.00 44.02 H new ATOM 374 N GLY A 25 -19.431 13.223 14.123 1.00 31.43 N ATOM 375 CA GLY A 25 -19.387 14.662 14.320 1.00 73.02 C ATOM 376 C GLY A 25 -20.795 15.234 14.498 1.00 31.34 C ATOM 377 O GLY A 25 -21.341 15.219 15.599 1.00 12.43 O ATOM 0 H GLY A 25 -19.389 12.925 13.148 1.00 31.43 H new ATOM 0 HA2 GLY A 25 -18.783 14.894 15.197 1.00 73.02 H new ATOM 0 HA3 GLY A 25 -18.904 15.135 13.465 1.00 73.02 H new ATOM 381 N GLY A 26 -21.342 15.726 13.395 1.00 0.50 N ATOM 382 CA GLY A 26 -22.675 16.302 13.414 1.00 61.40 C ATOM 383 C GLY A 26 -23.252 16.397 12.000 1.00 23.03 C ATOM 384 O GLY A 26 -23.891 15.462 11.522 1.00 15.52 O ATOM 0 H GLY A 26 -20.885 15.737 12.483 1.00 0.50 H new ATOM 0 HA2 GLY A 26 -23.329 15.693 14.037 1.00 61.40 H new ATOM 0 HA3 GLY A 26 -22.640 17.294 13.864 1.00 61.40 H new ATOM 388 N SER A 27 -23.006 17.537 11.371 1.00 13.12 N ATOM 389 CA SER A 27 -23.494 17.767 10.021 1.00 34.11 C ATOM 390 C SER A 27 -22.489 18.617 9.240 1.00 13.05 C ATOM 391 O SER A 27 -21.306 18.654 9.578 1.00 33.04 O ATOM 392 CB SER A 27 -24.864 18.446 10.038 1.00 4.33 C ATOM 393 OG SER A 27 -25.753 17.876 9.082 1.00 0.23 O ATOM 0 H SER A 27 -22.476 18.311 11.771 1.00 13.12 H new ATOM 0 HA SER A 27 -23.605 16.801 9.528 1.00 34.11 H new ATOM 0 HB2 SER A 27 -25.299 18.360 11.034 1.00 4.33 H new ATOM 0 HB3 SER A 27 -24.744 19.510 9.833 1.00 4.33 H new ATOM 0 HG SER A 27 -26.618 18.335 9.125 1.00 0.23 H new ATOM 399 N ARG A 28 -22.997 19.278 8.211 1.00 70.33 N ATOM 400 CA ARG A 28 -22.159 20.126 7.379 1.00 43.53 C ATOM 401 C ARG A 28 -20.987 19.321 6.813 1.00 22.32 C ATOM 402 O ARG A 28 -20.887 18.117 7.042 1.00 72.04 O ATOM 403 CB ARG A 28 -21.616 21.314 8.175 1.00 60.53 C ATOM 404 CG ARG A 28 -22.746 22.058 8.890 1.00 63.52 C ATOM 405 CD ARG A 28 -23.458 23.019 7.937 1.00 24.21 C ATOM 406 NE ARG A 28 -24.734 23.473 8.536 1.00 52.41 N ATOM 407 CZ ARG A 28 -25.338 24.640 8.234 1.00 1.45 C ATOM 408 NH1 ARG A 28 -24.788 25.486 7.336 1.00 72.51 N ATOM 409 NH2 ARG A 28 -26.477 24.945 8.830 1.00 75.44 N ATOM 0 H ARG A 28 -23.978 19.244 7.934 1.00 70.33 H new ATOM 0 HA ARG A 28 -22.774 20.502 6.562 1.00 43.53 H new ATOM 0 HB2 ARG A 28 -20.887 20.964 8.906 1.00 60.53 H new ATOM 0 HB3 ARG A 28 -21.093 21.997 7.505 1.00 60.53 H new ATOM 0 HG2 ARG A 28 -23.462 21.341 9.291 1.00 63.52 H new ATOM 0 HG3 ARG A 28 -22.342 22.613 9.737 1.00 63.52 H new ATOM 0 HD2 ARG A 28 -22.819 23.877 7.728 1.00 24.21 H new ATOM 0 HD3 ARG A 28 -23.649 22.525 6.985 1.00 24.21 H new ATOM 0 HE ARG A 28 -25.184 22.865 9.220 1.00 52.41 H new ATOM 0 HH11 ARG A 28 -23.908 25.244 6.880 1.00 72.51 H new ATOM 0 HH12 ARG A 28 -25.252 26.367 7.114 1.00 72.51 H new ATOM 0 HH21 ARG A 28 -26.886 24.302 9.507 1.00 75.44 H new ATOM 0 HH22 ARG A 28 -26.947 25.824 8.613 1.00 75.44 H new ATOM 422 N ASP A 29 -20.129 20.020 6.084 1.00 43.15 N ATOM 423 CA ASP A 29 -18.968 19.386 5.482 1.00 14.34 C ATOM 424 C ASP A 29 -17.772 20.336 5.568 1.00 64.13 C ATOM 425 O ASP A 29 -16.711 19.961 6.066 1.00 34.24 O ATOM 426 CB ASP A 29 -19.215 19.069 4.007 1.00 21.22 C ATOM 427 CG ASP A 29 -19.937 17.747 3.741 1.00 54.34 C ATOM 428 OD1 ASP A 29 -19.897 17.209 2.624 1.00 54.13 O ATOM 429 OD2 ASP A 29 -20.572 17.259 4.753 1.00 74.13 O ATOM 0 H ASP A 29 -20.215 21.019 5.897 1.00 43.15 H new ATOM 0 HA ASP A 29 -18.773 18.459 6.021 1.00 14.34 H new ATOM 0 HB2 ASP A 29 -19.799 19.879 3.570 1.00 21.22 H new ATOM 0 HB3 ASP A 29 -18.256 19.052 3.489 1.00 21.22 H new ATOM 435 N TYR A 30 -17.983 21.548 5.076 1.00 41.51 N ATOM 436 CA TYR A 30 -16.935 22.555 5.090 1.00 11.53 C ATOM 437 C TYR A 30 -17.431 23.852 5.733 1.00 53.13 C ATOM 438 O TYR A 30 -18.634 24.105 5.782 1.00 73.45 O ATOM 439 CB TYR A 30 -16.590 22.825 3.625 1.00 62.12 C ATOM 440 CG TYR A 30 -15.935 24.186 3.381 1.00 0.24 C ATOM 441 CD1 TYR A 30 -14.563 24.317 3.469 1.00 44.31 C ATOM 442 CD2 TYR A 30 -16.715 25.282 3.072 1.00 52.24 C ATOM 443 CE1 TYR A 30 -13.947 25.598 3.239 1.00 70.11 C ATOM 444 CE2 TYR A 30 -16.098 26.563 2.842 1.00 64.24 C ATOM 445 CZ TYR A 30 -14.744 26.657 2.937 1.00 33.21 C ATOM 446 OH TYR A 30 -14.163 27.867 2.720 1.00 50.52 O ATOM 0 H TYR A 30 -18.864 21.856 4.665 1.00 41.51 H new ATOM 0 HA TYR A 30 -16.076 22.208 5.664 1.00 11.53 H new ATOM 0 HB2 TYR A 30 -15.920 22.042 3.270 1.00 62.12 H new ATOM 0 HB3 TYR A 30 -17.501 22.760 3.030 1.00 62.12 H new ATOM 0 HD1 TYR A 30 -13.953 23.459 3.710 1.00 44.31 H new ATOM 0 HD2 TYR A 30 -17.788 25.179 3.003 1.00 52.24 H new ATOM 0 HE1 TYR A 30 -12.875 25.715 3.305 1.00 70.11 H new ATOM 0 HE2 TYR A 30 -16.696 27.429 2.600 1.00 64.24 H new ATOM 0 HH TYR A 30 -14.855 28.530 2.513 1.00 50.52 H new ATOM 456 N ASN A 31 -16.479 24.641 6.209 1.00 24.23 N ATOM 457 CA ASN A 31 -16.803 25.906 6.846 1.00 24.22 C ATOM 458 C ASN A 31 -15.618 26.360 7.700 1.00 75.13 C ATOM 459 O ASN A 31 -15.758 26.566 8.905 1.00 72.02 O ATOM 460 CB ASN A 31 -18.020 25.764 7.763 1.00 4.34 C ATOM 461 CG ASN A 31 -17.984 24.435 8.521 1.00 24.52 C ATOM 462 OD1 ASN A 31 -16.972 24.030 9.068 1.00 4.53 O ATOM 463 ND2 ASN A 31 -19.142 23.781 8.521 1.00 11.34 N ATOM 0 H ASN A 31 -15.482 24.428 6.166 1.00 24.23 H new ATOM 0 HA ASN A 31 -17.023 26.632 6.063 1.00 24.22 H new ATOM 0 HB2 ASN A 31 -18.043 26.591 8.473 1.00 4.34 H new ATOM 0 HB3 ASN A 31 -18.934 25.825 7.172 1.00 4.34 H new ATOM 0 HD21 ASN A 31 -19.221 22.883 8.999 1.00 11.34 H new ATOM 0 HD22 ASN A 31 -19.951 24.177 8.043 1.00 11.34 H new ATOM 470 N LYS A 32 -14.477 26.504 7.042 1.00 20.01 N ATOM 471 CA LYS A 32 -13.267 26.931 7.726 1.00 20.33 C ATOM 472 C LYS A 32 -12.131 27.059 6.710 1.00 41.32 C ATOM 473 O LYS A 32 -11.895 28.139 6.169 1.00 2.20 O ATOM 474 CB LYS A 32 -12.949 25.990 8.890 1.00 1.13 C ATOM 475 CG LYS A 32 -11.473 26.082 9.280 1.00 15.21 C ATOM 476 CD LYS A 32 -11.153 27.445 9.896 1.00 71.15 C ATOM 477 CE LYS A 32 -9.771 27.934 9.455 1.00 1.35 C ATOM 478 NZ LYS A 32 -9.274 28.982 10.375 1.00 64.44 N ATOM 0 H LYS A 32 -14.364 26.333 6.043 1.00 20.01 H new ATOM 0 HA LYS A 32 -13.408 27.915 8.172 1.00 20.33 H new ATOM 0 HB2 LYS A 32 -13.572 26.243 9.748 1.00 1.13 H new ATOM 0 HB3 LYS A 32 -13.192 24.965 8.611 1.00 1.13 H new ATOM 0 HG2 LYS A 32 -11.231 25.292 9.991 1.00 15.21 H new ATOM 0 HG3 LYS A 32 -10.850 25.921 8.400 1.00 15.21 H new ATOM 0 HD2 LYS A 32 -11.911 28.170 9.599 1.00 71.15 H new ATOM 0 HD3 LYS A 32 -11.188 27.374 10.983 1.00 71.15 H new ATOM 0 HE2 LYS A 32 -9.072 27.098 9.435 1.00 1.35 H new ATOM 0 HE3 LYS A 32 -9.825 28.328 8.440 1.00 1.35 H new ATOM 0 HZ1 LYS A 32 -8.336 29.303 10.061 1.00 64.44 H new ATOM 0 HZ2 LYS A 32 -9.933 29.786 10.373 1.00 64.44 H new ATOM 0 HZ3 LYS A 32 -9.204 28.594 11.337 1.00 64.44 H new TER 491 LYS A 32