USER MOD reduce.3.24.130724 H: found=0, std=0, add=725, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 724 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 NoAdj-H: A 77 HIS HD1 : A 77 HIS ND1 : A 111 ZNZN :(H bumps) USER MOD NoAdj-H: A 80 HIS HD1 : A 80 HIS ND1 : A 109 ZNZN :(H bumps) USER MOD NoAdj-H: A 82 HIS HD1 : A 82 HIS ND1 : A 110 ZNZN :(H bumps) USER MOD Set 1.1: A 27 SER OG : rot 160:sc= -0.477 USER MOD Set 1.2: A 90 THR OG1 : rot -20:sc= 0.258 USER MOD Single : A 13 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 ASN : amide:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 15 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 169:sc= -0.0206 (180deg=-0.159) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.0598 K(o=-0.06,f=-1.6) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0 X(o=0,f=-0.077) USER MOD Single : A 33 SER OG : rot 180:sc= -0.0313 USER MOD Single : A 41 ASN : amide:sc= 0 K(o=0,f=-2.4!) USER MOD Single : A 47 ASN : amide:sc= 0.138 X(o=0.14,f=0) USER MOD Single : A 48 HIS :FLIP no HD1:sc= -0.689 F(o=-2.5!,f=-0.69) USER MOD Single : A 50 MET CE :methyl 165:sc= 0 (180deg=-0.173) USER MOD Single : A 57 GLN : amide:sc= 0.889 K(o=0.89,f=-1.3) USER MOD Single : A 59 ASN : amide:sc= -0.118 K(o=-0.12,f=-2.7!) USER MOD Single : A 60 GLN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 62 SER OG : rot -148:sc= 1.14 USER MOD Single : A 64 THR OG1 : rot 180:sc= 0 USER MOD Single : A 65 SER OG : rot 180:sc= 0 USER MOD Single : A 69 THR OG1 : rot 179:sc= -0.382 USER MOD Single : A 76 ASN : amide:sc= -0.12 K(o=-0.12,f=-1.1) USER MOD Single : A 85 SER OG : rot 180:sc= 0 USER MOD Single : A 89 LYS NZ :NH3+ 170:sc= -0.0171 (180deg=-0.131) USER MOD Single : A 92 GLN : amide:sc= -0.237 K(o=-0.24,f=-0.97) USER MOD Single : A 98 ASN : amide:sc= -0.227 K(o=-0.23,f=-1.5) USER MOD Single : A 104 GLN : amide:sc= -0.196 X(o=-0.2,f=-0.14) USER MOD Single : A 105 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 106 TYR OH : rot 81:sc= 1.16 USER MOD Single : A 108 HIS : no HD1:sc= -0.053 X(o=-0.053,f=-0.36) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 9 -20.600 57.029 1.859 1.00 70.53 N ATOM 2 CA GLY A 9 -20.793 55.643 1.535 1.00 22.32 C ATOM 3 C GLY A 9 -19.509 54.871 1.686 1.00 31.13 C ATOM 4 O GLY A 9 -18.470 55.276 1.165 1.00 2.04 O ATOM 0 HA2 GLY A 9 -21.557 55.217 2.185 1.00 22.32 H new ATOM 0 HA3 GLY A 9 -21.158 55.552 0.512 1.00 22.32 H new ATOM 8 N GLY A 10 -19.567 53.793 2.416 1.00 71.21 N ATOM 9 CA GLY A 10 -18.409 52.959 2.582 1.00 51.31 C ATOM 10 C GLY A 10 -18.683 51.552 2.129 1.00 53.43 C ATOM 11 O GLY A 10 -17.753 50.779 1.880 1.00 24.51 O ATOM 0 H GLY A 10 -20.402 53.471 2.905 1.00 71.21 H new ATOM 0 HA2 GLY A 10 -17.576 53.371 2.013 1.00 51.31 H new ATOM 0 HA3 GLY A 10 -18.108 52.954 3.630 1.00 51.31 H new ATOM 15 N GLY A 11 -19.960 51.226 1.995 1.00 31.15 N ATOM 16 CA GLY A 11 -20.346 49.893 1.618 1.00 73.54 C ATOM 17 C GLY A 11 -20.070 48.922 2.730 1.00 45.33 C ATOM 18 O GLY A 11 -20.560 49.095 3.849 1.00 13.23 O ATOM 0 H GLY A 11 -20.737 51.870 2.143 1.00 31.15 H new ATOM 0 HA2 GLY A 11 -21.407 49.874 1.368 1.00 73.54 H new ATOM 0 HA3 GLY A 11 -19.802 49.592 0.723 1.00 73.54 H new ATOM 22 N GLY A 12 -19.281 47.925 2.446 1.00 21.33 N ATOM 23 CA GLY A 12 -18.931 46.970 3.457 1.00 55.31 C ATOM 24 C GLY A 12 -18.656 45.612 2.885 1.00 62.12 C ATOM 25 O GLY A 12 -19.554 44.770 2.817 1.00 41.14 O ATOM 0 H GLY A 12 -18.870 47.753 1.528 1.00 21.33 H new ATOM 0 HA2 GLY A 12 -18.050 47.320 3.995 1.00 55.31 H new ATOM 0 HA3 GLY A 12 -19.741 46.899 4.183 1.00 55.31 H new ATOM 29 N THR A 13 -17.438 45.402 2.444 1.00 71.50 N ATOM 30 CA THR A 13 -17.028 44.106 1.959 1.00 54.12 C ATOM 31 C THR A 13 -15.565 43.838 2.305 1.00 73.13 C ATOM 32 O THR A 13 -14.680 44.674 2.055 1.00 65.35 O ATOM 33 CB THR A 13 -17.274 43.932 0.432 1.00 20.31 C ATOM 34 OG1 THR A 13 -16.772 42.659 -0.007 1.00 43.32 O ATOM 35 CG2 THR A 13 -16.610 45.042 -0.374 1.00 42.11 C ATOM 0 H THR A 13 -16.711 46.116 2.411 1.00 71.50 H new ATOM 0 HA THR A 13 -17.651 43.368 2.464 1.00 54.12 H new ATOM 0 HB THR A 13 -18.350 43.984 0.265 1.00 20.31 H new ATOM 0 HG1 THR A 13 -16.933 42.558 -0.968 1.00 43.32 H new ATOM 0 HG21 THR A 13 -16.804 44.887 -1.435 1.00 42.11 H new ATOM 0 HG22 THR A 13 -17.016 46.006 -0.068 1.00 42.11 H new ATOM 0 HG23 THR A 13 -15.535 45.028 -0.196 1.00 42.11 H new ATOM 43 N ASN A 14 -15.322 42.700 2.902 1.00 41.10 N ATOM 44 CA ASN A 14 -13.986 42.253 3.241 1.00 20.03 C ATOM 45 C ASN A 14 -13.982 40.742 3.319 1.00 3.51 C ATOM 46 O ASN A 14 -15.040 40.113 3.228 1.00 22.44 O ATOM 47 CB ASN A 14 -13.497 42.874 4.571 1.00 44.02 C ATOM 48 CG ASN A 14 -14.237 42.363 5.803 1.00 5.30 C ATOM 49 OD1 ASN A 14 -13.858 41.346 6.399 1.00 60.13 O ATOM 50 ND2 ASN A 14 -15.282 43.067 6.199 1.00 21.25 N ATOM 0 H ASN A 14 -16.055 42.044 3.173 1.00 41.10 H new ATOM 0 HA ASN A 14 -13.295 42.584 2.465 1.00 20.03 H new ATOM 0 HB2 ASN A 14 -12.433 42.667 4.687 1.00 44.02 H new ATOM 0 HB3 ASN A 14 -13.607 43.957 4.517 1.00 44.02 H new ATOM 0 HD21 ASN A 14 -15.809 42.778 7.023 1.00 21.25 H new ATOM 0 HD22 ASN A 14 -15.562 43.899 5.680 1.00 21.25 H new ATOM 57 N SER A 15 -12.818 40.161 3.459 1.00 20.33 N ATOM 58 CA SER A 15 -12.713 38.739 3.610 1.00 21.23 C ATOM 59 C SER A 15 -12.315 38.416 5.035 1.00 52.11 C ATOM 60 O SER A 15 -11.203 38.721 5.465 1.00 65.11 O ATOM 61 CB SER A 15 -11.687 38.174 2.620 1.00 0.02 C ATOM 62 OG SER A 15 -11.637 36.753 2.677 1.00 45.31 O ATOM 0 H SER A 15 -11.927 40.657 3.471 1.00 20.33 H new ATOM 0 HA SER A 15 -13.678 38.278 3.396 1.00 21.23 H new ATOM 0 HB2 SER A 15 -11.943 38.490 1.609 1.00 0.02 H new ATOM 0 HB3 SER A 15 -10.701 38.583 2.842 1.00 0.02 H new ATOM 0 HG SER A 15 -10.976 36.423 2.034 1.00 45.31 H new ATOM 68 N GLY A 16 -13.220 37.815 5.767 1.00 54.12 N ATOM 69 CA GLY A 16 -12.940 37.473 7.134 1.00 22.43 C ATOM 70 C GLY A 16 -13.698 36.256 7.576 1.00 22.52 C ATOM 71 O GLY A 16 -14.865 36.347 7.964 1.00 62.45 O ATOM 0 H GLY A 16 -14.150 37.555 5.439 1.00 54.12 H new ATOM 0 HA2 GLY A 16 -11.871 37.297 7.252 1.00 22.43 H new ATOM 0 HA3 GLY A 16 -13.197 38.314 7.778 1.00 22.43 H new ATOM 75 N ALA A 17 -13.061 35.114 7.493 1.00 12.52 N ATOM 76 CA ALA A 17 -13.645 33.885 7.961 1.00 12.12 C ATOM 77 C ALA A 17 -12.634 33.135 8.795 1.00 14.44 C ATOM 78 O ALA A 17 -11.489 32.970 8.389 1.00 64.10 O ATOM 79 CB ALA A 17 -14.107 33.032 6.792 1.00 30.50 C ATOM 0 H ALA A 17 -12.125 35.012 7.100 1.00 12.52 H new ATOM 0 HA ALA A 17 -14.516 34.116 8.574 1.00 12.12 H new ATOM 0 HB1 ALA A 17 -14.545 32.107 7.167 1.00 30.50 H new ATOM 0 HB2 ALA A 17 -14.852 33.579 6.215 1.00 30.50 H new ATOM 0 HB3 ALA A 17 -13.255 32.797 6.154 1.00 30.50 H new ATOM 85 N GLY A 18 -13.047 32.685 9.947 1.00 1.01 N ATOM 86 CA GLY A 18 -12.148 31.949 10.794 1.00 60.15 C ATOM 87 C GLY A 18 -12.186 30.478 10.484 1.00 32.40 C ATOM 88 O GLY A 18 -13.008 29.744 11.037 1.00 21.24 O ATOM 0 H GLY A 18 -13.988 32.812 10.319 1.00 1.01 H new ATOM 0 HA2 GLY A 18 -11.133 32.324 10.663 1.00 60.15 H new ATOM 0 HA3 GLY A 18 -12.415 32.110 11.838 1.00 60.15 H new ATOM 92 N LYS A 19 -11.330 30.050 9.581 1.00 24.14 N ATOM 93 CA LYS A 19 -11.237 28.659 9.223 1.00 52.41 C ATOM 94 C LYS A 19 -9.919 28.082 9.708 1.00 52.51 C ATOM 95 O LYS A 19 -8.839 28.563 9.339 1.00 63.13 O ATOM 96 CB LYS A 19 -11.367 28.463 7.705 1.00 72.23 C ATOM 97 CG LYS A 19 -11.276 27.001 7.271 1.00 12.04 C ATOM 98 CD LYS A 19 -11.379 26.839 5.761 1.00 45.44 C ATOM 99 CE LYS A 19 -12.788 27.097 5.263 1.00 23.02 C ATOM 100 NZ LYS A 19 -12.885 26.967 3.792 1.00 22.41 N ATOM 0 H LYS A 19 -10.683 30.657 9.078 1.00 24.14 H new ATOM 0 HA LYS A 19 -12.061 28.133 9.705 1.00 52.41 H new ATOM 0 HB2 LYS A 19 -12.321 28.874 7.374 1.00 72.23 H new ATOM 0 HB3 LYS A 19 -10.584 29.032 7.204 1.00 72.23 H new ATOM 0 HG2 LYS A 19 -10.331 26.580 7.616 1.00 12.04 H new ATOM 0 HG3 LYS A 19 -12.072 26.432 7.750 1.00 12.04 H new ATOM 0 HD2 LYS A 19 -10.689 27.528 5.273 1.00 45.44 H new ATOM 0 HD3 LYS A 19 -11.073 25.831 5.482 1.00 45.44 H new ATOM 0 HE2 LYS A 19 -13.475 26.395 5.736 1.00 23.02 H new ATOM 0 HE3 LYS A 19 -13.101 28.098 5.561 1.00 23.02 H new ATOM 0 HZ1 LYS A 19 -13.863 27.151 3.491 1.00 22.41 H new ATOM 0 HZ2 LYS A 19 -12.249 27.654 3.340 1.00 22.41 H new ATOM 0 HZ3 LYS A 19 -12.611 26.004 3.510 1.00 22.41 H new ATOM 114 N LYS A 20 -10.006 27.063 10.524 1.00 30.44 N ATOM 115 CA LYS A 20 -8.833 26.385 11.008 1.00 40.13 C ATOM 116 C LYS A 20 -8.653 25.095 10.236 1.00 23.11 C ATOM 117 O LYS A 20 -9.638 24.498 9.776 1.00 54.23 O ATOM 118 CB LYS A 20 -8.917 26.113 12.520 1.00 54.23 C ATOM 119 CG LYS A 20 -7.659 25.459 13.085 1.00 1.21 C ATOM 120 CD LYS A 20 -7.728 25.229 14.588 1.00 32.11 C ATOM 121 CE LYS A 20 -7.702 26.535 15.354 1.00 72.34 C ATOM 122 NZ LYS A 20 -7.539 26.318 16.810 1.00 42.44 N ATOM 0 H LYS A 20 -10.887 26.682 10.870 1.00 30.44 H new ATOM 0 HA LYS A 20 -7.967 27.028 10.851 1.00 40.13 H new ATOM 0 HB2 LYS A 20 -9.096 27.053 13.042 1.00 54.23 H new ATOM 0 HB3 LYS A 20 -9.774 25.470 12.720 1.00 54.23 H new ATOM 0 HG2 LYS A 20 -7.497 24.504 12.585 1.00 1.21 H new ATOM 0 HG3 LYS A 20 -6.797 26.087 12.859 1.00 1.21 H new ATOM 0 HD2 LYS A 20 -8.639 24.682 14.831 1.00 32.11 H new ATOM 0 HD3 LYS A 20 -6.889 24.607 14.900 1.00 32.11 H new ATOM 0 HE2 LYS A 20 -6.885 27.156 14.986 1.00 72.34 H new ATOM 0 HE3 LYS A 20 -8.626 27.082 15.170 1.00 72.34 H new ATOM 0 HZ1 LYS A 20 -7.526 27.236 17.299 1.00 42.44 H new ATOM 0 HZ2 LYS A 20 -8.332 25.747 17.167 1.00 42.44 H new ATOM 0 HZ3 LYS A 20 -6.645 25.818 16.989 1.00 42.44 H new ATOM 136 N ARG A 21 -7.416 24.686 10.058 1.00 42.44 N ATOM 137 CA ARG A 21 -7.111 23.453 9.365 1.00 24.10 C ATOM 138 C ARG A 21 -7.489 22.263 10.265 1.00 32.21 C ATOM 139 O ARG A 21 -6.698 21.816 11.099 1.00 11.31 O ATOM 140 CB ARG A 21 -5.619 23.439 9.013 1.00 3.24 C ATOM 141 CG ARG A 21 -5.145 22.256 8.189 1.00 32.21 C ATOM 142 CD ARG A 21 -3.654 22.372 7.927 1.00 15.31 C ATOM 143 NE ARG A 21 -3.162 21.331 7.026 1.00 64.54 N ATOM 144 CZ ARG A 21 -1.877 21.082 6.780 1.00 35.20 C ATOM 145 NH1 ARG A 21 -0.922 21.760 7.416 1.00 3.15 N ATOM 146 NH2 ARG A 21 -1.551 20.152 5.888 1.00 31.31 N ATOM 0 H ARG A 21 -6.596 25.196 10.388 1.00 42.44 H new ATOM 0 HA ARG A 21 -7.684 23.376 8.441 1.00 24.10 H new ATOM 0 HB2 ARG A 21 -5.385 24.354 8.468 1.00 3.24 H new ATOM 0 HB3 ARG A 21 -5.046 23.465 9.940 1.00 3.24 H new ATOM 0 HG2 ARG A 21 -5.359 21.326 8.716 1.00 32.21 H new ATOM 0 HG3 ARG A 21 -5.687 22.219 7.244 1.00 32.21 H new ATOM 0 HD2 ARG A 21 -3.439 23.351 7.498 1.00 15.31 H new ATOM 0 HD3 ARG A 21 -3.116 22.313 8.873 1.00 15.31 H new ATOM 0 HE ARG A 21 -3.854 20.752 6.550 1.00 64.54 H new ATOM 0 HH11 ARG A 21 -1.173 22.476 8.098 1.00 3.15 H new ATOM 0 HH12 ARG A 21 0.060 21.563 7.221 1.00 3.15 H new ATOM 0 HH21 ARG A 21 -2.282 19.636 5.399 1.00 31.31 H new ATOM 0 HH22 ARG A 21 -0.570 19.954 5.693 1.00 31.31 H new ATOM 160 N PHE A 22 -8.736 21.816 10.145 1.00 33.42 N ATOM 161 CA PHE A 22 -9.266 20.709 10.940 1.00 54.31 C ATOM 162 C PHE A 22 -8.538 19.400 10.649 1.00 14.33 C ATOM 163 O PHE A 22 -8.182 18.659 11.569 1.00 21.23 O ATOM 164 CB PHE A 22 -10.777 20.551 10.721 1.00 32.13 C ATOM 165 CG PHE A 22 -11.405 19.444 11.531 1.00 1.33 C ATOM 166 CD1 PHE A 22 -11.615 19.602 12.891 1.00 13.14 C ATOM 167 CD2 PHE A 22 -11.778 18.253 10.937 1.00 30.21 C ATOM 168 CE1 PHE A 22 -12.189 18.589 13.637 1.00 61.23 C ATOM 169 CE2 PHE A 22 -12.350 17.241 11.675 1.00 4.45 C ATOM 170 CZ PHE A 22 -12.558 17.407 13.028 1.00 50.34 C ATOM 0 H PHE A 22 -9.411 22.212 9.491 1.00 33.42 H new ATOM 0 HA PHE A 22 -9.093 20.953 11.988 1.00 54.31 H new ATOM 0 HB2 PHE A 22 -11.269 21.492 10.968 1.00 32.13 H new ATOM 0 HB3 PHE A 22 -10.962 20.363 9.663 1.00 32.13 H new ATOM 0 HD1 PHE A 22 -11.328 20.525 13.373 1.00 13.14 H new ATOM 0 HD2 PHE A 22 -11.618 18.114 9.878 1.00 30.21 H new ATOM 0 HE1 PHE A 22 -12.349 18.723 14.697 1.00 61.23 H new ATOM 0 HE2 PHE A 22 -12.636 16.317 11.194 1.00 4.45 H new ATOM 0 HZ PHE A 22 -13.008 16.615 13.609 1.00 50.34 H new ATOM 180 N GLU A 23 -8.339 19.107 9.369 1.00 74.24 N ATOM 181 CA GLU A 23 -7.637 17.891 8.979 1.00 22.45 C ATOM 182 C GLU A 23 -6.175 17.976 9.377 1.00 60.23 C ATOM 183 O GLU A 23 -5.514 18.993 9.137 1.00 65.23 O ATOM 184 CB GLU A 23 -7.752 17.606 7.473 1.00 12.25 C ATOM 185 CG GLU A 23 -9.127 17.141 6.992 1.00 63.01 C ATOM 186 CD GLU A 23 -10.174 18.239 6.965 1.00 32.21 C ATOM 187 OE1 GLU A 23 -10.161 19.062 6.018 1.00 43.02 O ATOM 188 OE2 GLU A 23 -11.028 18.285 7.868 1.00 12.02 O ATOM 0 H GLU A 23 -8.650 19.688 8.591 1.00 74.24 H new ATOM 0 HA GLU A 23 -8.114 17.065 9.506 1.00 22.45 H new ATOM 0 HB2 GLU A 23 -7.483 18.511 6.929 1.00 12.25 H new ATOM 0 HB3 GLU A 23 -7.018 16.845 7.208 1.00 12.25 H new ATOM 0 HG2 GLU A 23 -9.028 16.722 5.990 1.00 63.01 H new ATOM 0 HG3 GLU A 23 -9.475 16.337 7.641 1.00 63.01 H new ATOM 195 N VAL A 24 -5.671 16.919 9.964 1.00 13.53 N ATOM 196 CA VAL A 24 -4.311 16.905 10.455 1.00 54.54 C ATOM 197 C VAL A 24 -3.532 15.810 9.754 1.00 35.32 C ATOM 198 O VAL A 24 -3.990 14.663 9.683 1.00 3.31 O ATOM 199 CB VAL A 24 -4.279 16.650 11.990 1.00 43.51 C ATOM 200 CG1 VAL A 24 -2.849 16.471 12.497 1.00 3.00 C ATOM 201 CG2 VAL A 24 -4.985 17.765 12.741 1.00 24.52 C ATOM 0 H VAL A 24 -6.184 16.051 10.115 1.00 13.53 H new ATOM 0 HA VAL A 24 -3.861 17.877 10.251 1.00 54.54 H new ATOM 0 HB VAL A 24 -4.815 15.720 12.180 1.00 43.51 H new ATOM 0 HG11 VAL A 24 -2.864 16.295 13.573 1.00 3.00 H new ATOM 0 HG12 VAL A 24 -2.389 15.619 11.996 1.00 3.00 H new ATOM 0 HG13 VAL A 24 -2.272 17.371 12.285 1.00 3.00 H new ATOM 0 HG21 VAL A 24 -4.948 17.563 13.811 1.00 24.52 H new ATOM 0 HG22 VAL A 24 -4.490 18.714 12.534 1.00 24.52 H new ATOM 0 HG23 VAL A 24 -6.024 17.820 12.418 1.00 24.52 H new ATOM 211 N LYS A 25 -2.377 16.156 9.228 1.00 11.35 N ATOM 212 CA LYS A 25 -1.514 15.182 8.603 1.00 62.31 C ATOM 213 C LYS A 25 -0.261 14.993 9.418 1.00 30.14 C ATOM 214 O LYS A 25 0.495 15.942 9.652 1.00 70.54 O ATOM 215 CB LYS A 25 -1.172 15.569 7.167 1.00 72.35 C ATOM 216 CG LYS A 25 -2.356 15.530 6.226 1.00 4.03 C ATOM 217 CD LYS A 25 -1.960 15.925 4.817 1.00 31.03 C ATOM 218 CE LYS A 25 -3.130 15.782 3.861 1.00 15.30 C ATOM 219 NZ LYS A 25 -4.273 16.650 4.237 1.00 21.01 N ATOM 0 H LYS A 25 -2.014 17.109 9.222 1.00 11.35 H new ATOM 0 HA LYS A 25 -2.054 14.236 8.564 1.00 62.31 H new ATOM 0 HB2 LYS A 25 -0.749 16.573 7.162 1.00 72.35 H new ATOM 0 HB3 LYS A 25 -0.400 14.896 6.793 1.00 72.35 H new ATOM 0 HG2 LYS A 25 -2.782 14.527 6.217 1.00 4.03 H new ATOM 0 HG3 LYS A 25 -3.133 16.203 6.589 1.00 4.03 H new ATOM 0 HD2 LYS A 25 -1.605 16.956 4.811 1.00 31.03 H new ATOM 0 HD3 LYS A 25 -1.132 15.301 4.480 1.00 31.03 H new ATOM 0 HE2 LYS A 25 -2.804 16.031 2.851 1.00 15.30 H new ATOM 0 HE3 LYS A 25 -3.457 14.742 3.843 1.00 15.30 H new ATOM 0 HZ1 LYS A 25 -4.969 16.662 3.464 1.00 21.01 H new ATOM 0 HZ2 LYS A 25 -4.720 16.280 5.100 1.00 21.01 H new ATOM 0 HZ3 LYS A 25 -3.932 17.617 4.411 1.00 21.01 H new ATOM 233 N LYS A 26 -0.055 13.778 9.845 1.00 62.14 N ATOM 234 CA LYS A 26 1.058 13.409 10.680 1.00 4.11 C ATOM 235 C LYS A 26 1.462 11.992 10.317 1.00 14.20 C ATOM 236 O LYS A 26 0.623 11.220 9.850 1.00 71.11 O ATOM 237 CB LYS A 26 0.605 13.463 12.154 1.00 31.32 C ATOM 238 CG LYS A 26 1.649 13.036 13.171 1.00 74.20 C ATOM 239 CD LYS A 26 2.784 14.036 13.265 1.00 32.34 C ATOM 240 CE LYS A 26 3.786 13.612 14.320 1.00 32.53 C ATOM 241 NZ LYS A 26 4.895 14.586 14.452 1.00 22.11 N ATOM 0 H LYS A 26 -0.670 12.997 9.617 1.00 62.14 H new ATOM 0 HA LYS A 26 1.901 14.085 10.537 1.00 4.11 H new ATOM 0 HB2 LYS A 26 0.293 14.482 12.384 1.00 31.32 H new ATOM 0 HB3 LYS A 26 -0.273 12.827 12.270 1.00 31.32 H new ATOM 0 HG2 LYS A 26 1.180 12.925 14.149 1.00 74.20 H new ATOM 0 HG3 LYS A 26 2.047 12.059 12.896 1.00 74.20 H new ATOM 0 HD2 LYS A 26 3.281 14.122 12.298 1.00 32.34 H new ATOM 0 HD3 LYS A 26 2.388 15.022 13.508 1.00 32.34 H new ATOM 0 HE2 LYS A 26 3.280 13.506 15.280 1.00 32.53 H new ATOM 0 HE3 LYS A 26 4.191 12.633 14.063 1.00 32.53 H new ATOM 0 HZ1 LYS A 26 5.558 14.260 15.183 1.00 22.11 H new ATOM 0 HZ2 LYS A 26 5.394 14.669 13.543 1.00 22.11 H new ATOM 0 HZ3 LYS A 26 4.511 15.514 14.722 1.00 22.11 H new ATOM 255 N SER A 27 2.726 11.655 10.490 1.00 13.20 N ATOM 256 CA SER A 27 3.174 10.281 10.321 1.00 64.22 C ATOM 257 C SER A 27 2.679 9.422 11.495 1.00 14.13 C ATOM 258 O SER A 27 3.453 9.029 12.374 1.00 20.41 O ATOM 259 CB SER A 27 4.699 10.239 10.225 1.00 62.01 C ATOM 260 OG SER A 27 5.166 11.113 9.206 1.00 3.30 O ATOM 0 H SER A 27 3.463 12.312 10.747 1.00 13.20 H new ATOM 0 HA SER A 27 2.759 9.877 9.398 1.00 64.22 H new ATOM 0 HB2 SER A 27 5.136 10.523 11.182 1.00 62.01 H new ATOM 0 HB3 SER A 27 5.027 9.221 10.015 1.00 62.01 H new ATOM 0 HG SER A 27 6.111 11.321 9.361 1.00 3.30 H new ATOM 266 N ASN A 28 1.371 9.199 11.524 1.00 1.21 N ATOM 267 CA ASN A 28 0.723 8.439 12.573 1.00 64.12 C ATOM 268 C ASN A 28 1.169 6.995 12.547 1.00 11.00 C ATOM 269 O ASN A 28 1.431 6.406 13.594 1.00 61.52 O ATOM 270 CB ASN A 28 -0.809 8.523 12.450 1.00 51.30 C ATOM 271 CG ASN A 28 -1.356 9.906 12.759 1.00 62.01 C ATOM 272 OD1 ASN A 28 -0.734 10.690 13.466 1.00 1.51 O ATOM 273 ND2 ASN A 28 -2.527 10.211 12.243 1.00 40.45 N ATOM 0 H ASN A 28 0.729 9.546 10.811 1.00 1.21 H new ATOM 0 HA ASN A 28 1.017 8.876 13.527 1.00 64.12 H new ATOM 0 HB2 ASN A 28 -1.103 8.240 11.439 1.00 51.30 H new ATOM 0 HB3 ASN A 28 -1.262 7.800 13.128 1.00 51.30 H new ATOM 0 HD21 ASN A 28 -2.943 11.124 12.427 1.00 40.45 H new ATOM 0 HD22 ASN A 28 -3.018 9.535 11.658 1.00 40.45 H new ATOM 280 N ALA A 29 1.273 6.435 11.349 1.00 33.24 N ATOM 281 CA ALA A 29 1.672 5.047 11.179 1.00 62.25 C ATOM 282 C ALA A 29 2.181 4.794 9.767 1.00 4.03 C ATOM 283 O ALA A 29 1.400 4.753 8.809 1.00 42.21 O ATOM 284 CB ALA A 29 0.513 4.106 11.497 1.00 64.43 C ATOM 0 H ALA A 29 1.085 6.926 10.475 1.00 33.24 H new ATOM 0 HA ALA A 29 2.484 4.848 11.878 1.00 62.25 H new ATOM 0 HB1 ALA A 29 0.835 3.073 11.363 1.00 64.43 H new ATOM 0 HB2 ALA A 29 0.195 4.256 12.529 1.00 64.43 H new ATOM 0 HB3 ALA A 29 -0.321 4.316 10.827 1.00 64.43 H new ATOM 290 N SER A 30 3.491 4.676 9.635 1.00 14.22 N ATOM 291 CA SER A 30 4.112 4.279 8.378 1.00 22.41 C ATOM 292 C SER A 30 3.754 2.822 8.045 1.00 40.32 C ATOM 293 O SER A 30 3.562 2.469 6.881 1.00 62.21 O ATOM 294 CB SER A 30 5.623 4.473 8.454 1.00 44.41 C ATOM 295 OG SER A 30 5.941 5.812 8.846 1.00 51.23 O ATOM 0 H SER A 30 4.153 4.851 10.391 1.00 14.22 H new ATOM 0 HA SER A 30 3.730 4.911 7.576 1.00 22.41 H new ATOM 0 HB2 SER A 30 6.050 3.769 9.168 1.00 44.41 H new ATOM 0 HB3 SER A 30 6.072 4.256 7.485 1.00 44.41 H new ATOM 0 HG SER A 30 6.914 5.917 8.891 1.00 51.23 H new ATOM 301 N ALA A 31 3.688 1.986 9.092 1.00 52.51 N ATOM 302 CA ALA A 31 3.246 0.589 8.986 1.00 20.24 C ATOM 303 C ALA A 31 4.205 -0.268 8.166 1.00 55.23 C ATOM 304 O ALA A 31 3.792 -1.246 7.534 1.00 52.42 O ATOM 305 CB ALA A 31 1.823 0.505 8.432 1.00 2.12 C ATOM 0 H ALA A 31 3.941 2.262 10.041 1.00 52.51 H new ATOM 0 HA ALA A 31 3.247 0.181 9.997 1.00 20.24 H new ATOM 0 HB1 ALA A 31 1.520 -0.540 8.364 1.00 2.12 H new ATOM 0 HB2 ALA A 31 1.142 1.037 9.096 1.00 2.12 H new ATOM 0 HB3 ALA A 31 1.791 0.958 7.441 1.00 2.12 H new ATOM 311 N GLN A 32 5.482 0.057 8.201 1.00 53.31 N ATOM 312 CA GLN A 32 6.455 -0.684 7.424 1.00 2.30 C ATOM 313 C GLN A 32 6.850 -1.965 8.161 1.00 74.30 C ATOM 314 O GLN A 32 7.771 -1.971 8.975 1.00 65.43 O ATOM 315 CB GLN A 32 7.702 0.169 7.156 1.00 63.52 C ATOM 316 CG GLN A 32 8.711 -0.481 6.219 1.00 51.11 C ATOM 317 CD GLN A 32 9.976 0.338 6.069 1.00 54.34 C ATOM 318 OE1 GLN A 32 10.067 1.228 5.225 1.00 75.11 O ATOM 319 NE2 GLN A 32 10.965 0.034 6.879 1.00 50.42 N ATOM 0 H GLN A 32 5.868 0.822 8.754 1.00 53.31 H new ATOM 0 HA GLN A 32 6.002 -0.945 6.467 1.00 2.30 H new ATOM 0 HB2 GLN A 32 7.391 1.124 6.732 1.00 63.52 H new ATOM 0 HB3 GLN A 32 8.191 0.386 8.105 1.00 63.52 H new ATOM 0 HG2 GLN A 32 8.966 -1.471 6.596 1.00 51.11 H new ATOM 0 HG3 GLN A 32 8.254 -0.621 5.239 1.00 51.11 H new ATOM 0 HE21 GLN A 32 10.851 -0.711 7.566 1.00 50.42 H new ATOM 0 HE22 GLN A 32 11.847 0.543 6.821 1.00 50.42 H new ATOM 328 N SER A 33 6.126 -3.037 7.897 1.00 0.32 N ATOM 329 CA SER A 33 6.438 -4.334 8.486 1.00 23.21 C ATOM 330 C SER A 33 5.977 -5.453 7.569 1.00 43.44 C ATOM 331 O SER A 33 4.864 -5.949 7.704 1.00 44.03 O ATOM 332 CB SER A 33 5.762 -4.491 9.852 1.00 4.33 C ATOM 333 OG SER A 33 6.089 -3.420 10.726 1.00 3.44 O ATOM 0 H SER A 33 5.315 -3.039 7.278 1.00 0.32 H new ATOM 0 HA SER A 33 7.519 -4.390 8.617 1.00 23.21 H new ATOM 0 HB2 SER A 33 4.681 -4.536 9.720 1.00 4.33 H new ATOM 0 HB3 SER A 33 6.068 -5.435 10.303 1.00 4.33 H new ATOM 0 HG SER A 33 5.640 -3.552 11.587 1.00 3.44 H new ATOM 339 N ALA A 34 6.808 -5.815 6.624 1.00 20.24 N ATOM 340 CA ALA A 34 6.489 -6.883 5.697 1.00 53.12 C ATOM 341 C ALA A 34 7.761 -7.563 5.249 1.00 21.01 C ATOM 342 O ALA A 34 8.757 -6.888 4.959 1.00 14.13 O ATOM 343 CB ALA A 34 5.721 -6.340 4.498 1.00 74.40 C ATOM 0 H ALA A 34 7.720 -5.384 6.472 1.00 20.24 H new ATOM 0 HA ALA A 34 5.855 -7.613 6.201 1.00 53.12 H new ATOM 0 HB1 ALA A 34 5.491 -7.156 3.813 1.00 74.40 H new ATOM 0 HB2 ALA A 34 4.794 -5.879 4.838 1.00 74.40 H new ATOM 0 HB3 ALA A 34 6.329 -5.596 3.983 1.00 74.40 H new ATOM 349 N TRP A 35 7.744 -8.884 5.206 1.00 12.32 N ATOM 350 CA TRP A 35 8.917 -9.637 4.792 1.00 53.44 C ATOM 351 C TRP A 35 9.157 -9.428 3.309 1.00 73.11 C ATOM 352 O TRP A 35 10.264 -9.102 2.877 1.00 72.25 O ATOM 353 CB TRP A 35 8.723 -11.121 5.078 1.00 11.14 C ATOM 354 CG TRP A 35 8.582 -11.449 6.533 1.00 44.34 C ATOM 355 CD1 TRP A 35 7.444 -11.838 7.175 1.00 50.34 C ATOM 356 CD2 TRP A 35 9.611 -11.407 7.530 1.00 71.54 C ATOM 357 NE1 TRP A 35 7.700 -12.048 8.503 1.00 24.12 N ATOM 358 CE2 TRP A 35 9.020 -11.789 8.751 1.00 71.23 C ATOM 359 CE3 TRP A 35 10.970 -11.084 7.509 1.00 45.10 C ATOM 360 CZ2 TRP A 35 9.743 -11.863 9.938 1.00 23.45 C ATOM 361 CZ3 TRP A 35 11.682 -11.155 8.690 1.00 12.02 C ATOM 362 CH2 TRP A 35 11.069 -11.541 9.887 1.00 63.21 C ATOM 0 H TRP A 35 6.936 -9.456 5.451 1.00 12.32 H new ATOM 0 HA TRP A 35 9.781 -9.283 5.355 1.00 53.44 H new ATOM 0 HB2 TRP A 35 7.835 -11.469 4.550 1.00 11.14 H new ATOM 0 HB3 TRP A 35 9.571 -11.672 4.673 1.00 11.14 H new ATOM 0 HD1 TRP A 35 6.480 -11.962 6.704 1.00 50.34 H new ATOM 0 HE1 TRP A 35 7.016 -12.349 9.197 1.00 24.12 H new ATOM 0 HE3 TRP A 35 11.453 -10.786 6.590 1.00 45.10 H new ATOM 0 HZ2 TRP A 35 9.274 -12.163 10.863 1.00 23.45 H new ATOM 0 HZ3 TRP A 35 12.733 -10.908 8.690 1.00 12.02 H new ATOM 0 HH2 TRP A 35 11.658 -11.585 10.791 1.00 63.21 H new ATOM 373 N ASP A 36 8.097 -9.595 2.548 1.00 61.24 N ATOM 374 CA ASP A 36 8.089 -9.337 1.124 1.00 5.51 C ATOM 375 C ASP A 36 6.648 -9.299 0.668 1.00 61.13 C ATOM 376 O ASP A 36 5.792 -9.955 1.264 1.00 52.31 O ATOM 377 CB ASP A 36 8.875 -10.402 0.328 1.00 41.30 C ATOM 378 CG ASP A 36 8.186 -11.749 0.260 1.00 70.41 C ATOM 379 OD1 ASP A 36 8.194 -12.487 1.271 1.00 3.45 O ATOM 380 OD2 ASP A 36 7.629 -12.089 -0.807 1.00 63.31 O ATOM 0 H ASP A 36 7.200 -9.920 2.908 1.00 61.24 H new ATOM 0 HA ASP A 36 8.585 -8.385 0.935 1.00 5.51 H new ATOM 0 HB2 ASP A 36 9.038 -10.037 -0.686 1.00 41.30 H new ATOM 0 HB3 ASP A 36 9.857 -10.530 0.783 1.00 41.30 H new ATOM 385 N ILE A 37 6.368 -8.519 -0.343 1.00 33.31 N ATOM 386 CA ILE A 37 5.011 -8.355 -0.827 1.00 72.22 C ATOM 387 C ILE A 37 4.954 -8.481 -2.334 1.00 10.12 C ATOM 388 O ILE A 37 5.986 -8.435 -3.016 1.00 54.12 O ATOM 389 CB ILE A 37 4.418 -6.975 -0.452 1.00 15.43 C ATOM 390 CG1 ILE A 37 5.250 -5.853 -1.090 1.00 63.23 C ATOM 391 CG2 ILE A 37 4.331 -6.802 1.062 1.00 74.54 C ATOM 392 CD1 ILE A 37 4.640 -4.482 -0.949 1.00 44.42 C ATOM 0 H ILE A 37 7.066 -7.980 -0.856 1.00 33.31 H new ATOM 0 HA ILE A 37 4.427 -9.143 -0.351 1.00 72.22 H new ATOM 0 HB ILE A 37 3.402 -6.919 -0.843 1.00 15.43 H new ATOM 0 HG12 ILE A 37 6.241 -5.847 -0.637 1.00 63.23 H new ATOM 0 HG13 ILE A 37 5.385 -6.072 -2.149 1.00 63.23 H new ATOM 0 HG21 ILE A 37 3.911 -5.823 1.293 1.00 74.54 H new ATOM 0 HG22 ILE A 37 3.692 -7.579 1.481 1.00 74.54 H new ATOM 0 HG23 ILE A 37 5.328 -6.880 1.495 1.00 74.54 H new ATOM 0 HD11 ILE A 37 5.287 -3.745 -1.425 1.00 44.42 H new ATOM 0 HD12 ILE A 37 3.661 -4.468 -1.428 1.00 44.42 H new ATOM 0 HD13 ILE A 37 4.530 -4.240 0.108 1.00 44.42 H new ATOM 404 N VAL A 38 3.762 -8.660 -2.842 1.00 0.15 N ATOM 405 CA VAL A 38 3.515 -8.501 -4.251 1.00 1.25 C ATOM 406 C VAL A 38 3.303 -7.009 -4.496 1.00 63.24 C ATOM 407 O VAL A 38 2.532 -6.361 -3.785 1.00 13.31 O ATOM 408 CB VAL A 38 2.266 -9.306 -4.705 1.00 21.34 C ATOM 409 CG1 VAL A 38 1.960 -9.075 -6.177 1.00 54.10 C ATOM 410 CG2 VAL A 38 2.459 -10.793 -4.429 1.00 24.45 C ATOM 0 H VAL A 38 2.941 -8.918 -2.295 1.00 0.15 H new ATOM 0 HA VAL A 38 4.358 -8.882 -4.827 1.00 1.25 H new ATOM 0 HB VAL A 38 1.414 -8.949 -4.127 1.00 21.34 H new ATOM 0 HG11 VAL A 38 1.081 -9.653 -6.461 1.00 54.10 H new ATOM 0 HG12 VAL A 38 1.768 -8.016 -6.347 1.00 54.10 H new ATOM 0 HG13 VAL A 38 2.812 -9.391 -6.780 1.00 54.10 H new ATOM 0 HG21 VAL A 38 1.574 -11.341 -4.753 1.00 24.45 H new ATOM 0 HG22 VAL A 38 3.330 -11.154 -4.975 1.00 24.45 H new ATOM 0 HG23 VAL A 38 2.610 -10.948 -3.361 1.00 24.45 H new ATOM 420 N VAL A 39 3.991 -6.472 -5.486 1.00 34.25 N ATOM 421 CA VAL A 39 4.042 -5.028 -5.738 1.00 61.52 C ATOM 422 C VAL A 39 2.688 -4.483 -6.269 1.00 63.20 C ATOM 423 O VAL A 39 2.543 -3.302 -6.576 1.00 71.41 O ATOM 424 CB VAL A 39 5.221 -4.670 -6.703 1.00 14.11 C ATOM 425 CG1 VAL A 39 5.438 -3.162 -6.794 1.00 51.01 C ATOM 426 CG2 VAL A 39 6.506 -5.349 -6.240 1.00 45.41 C ATOM 0 H VAL A 39 4.538 -7.023 -6.148 1.00 34.25 H new ATOM 0 HA VAL A 39 4.228 -4.537 -4.783 1.00 61.52 H new ATOM 0 HB VAL A 39 4.954 -5.032 -7.696 1.00 14.11 H new ATOM 0 HG11 VAL A 39 6.265 -2.954 -7.473 1.00 51.01 H new ATOM 0 HG12 VAL A 39 4.532 -2.686 -7.169 1.00 51.01 H new ATOM 0 HG13 VAL A 39 5.673 -2.768 -5.805 1.00 51.01 H new ATOM 0 HG21 VAL A 39 7.319 -5.092 -6.920 1.00 45.41 H new ATOM 0 HG22 VAL A 39 6.754 -5.011 -5.234 1.00 45.41 H new ATOM 0 HG23 VAL A 39 6.365 -6.430 -6.235 1.00 45.41 H new ATOM 436 N ASP A 40 1.709 -5.361 -6.375 1.00 31.41 N ATOM 437 CA ASP A 40 0.359 -4.972 -6.776 1.00 41.41 C ATOM 438 C ASP A 40 -0.472 -4.552 -5.575 1.00 22.55 C ATOM 439 O ASP A 40 -1.648 -4.223 -5.708 1.00 24.34 O ATOM 440 CB ASP A 40 -0.366 -6.083 -7.536 1.00 2.10 C ATOM 441 CG ASP A 40 0.272 -6.427 -8.860 1.00 62.15 C ATOM 442 OD1 ASP A 40 0.466 -5.514 -9.686 1.00 1.31 O ATOM 443 OD2 ASP A 40 0.570 -7.616 -9.100 1.00 64.24 O ATOM 0 H ASP A 40 1.819 -6.358 -6.189 1.00 31.41 H new ATOM 0 HA ASP A 40 0.474 -4.122 -7.449 1.00 41.41 H new ATOM 0 HB2 ASP A 40 -0.396 -6.977 -6.914 1.00 2.10 H new ATOM 0 HB3 ASP A 40 -1.399 -5.780 -7.708 1.00 2.10 H new ATOM 448 N ASN A 41 0.110 -4.604 -4.399 1.00 14.35 N ATOM 449 CA ASN A 41 -0.562 -4.087 -3.220 1.00 54.41 C ATOM 450 C ASN A 41 0.151 -2.857 -2.709 1.00 51.12 C ATOM 451 O ASN A 41 1.380 -2.830 -2.631 1.00 1.33 O ATOM 452 CB ASN A 41 -0.662 -5.125 -2.089 1.00 50.22 C ATOM 453 CG ASN A 41 -1.591 -6.294 -2.389 1.00 52.54 C ATOM 454 OD1 ASN A 41 -1.751 -6.715 -3.532 1.00 54.11 O ATOM 455 ND2 ASN A 41 -2.206 -6.834 -1.355 1.00 41.41 N ATOM 0 H ASN A 41 1.037 -4.994 -4.229 1.00 14.35 H new ATOM 0 HA ASN A 41 -1.577 -3.834 -3.525 1.00 54.41 H new ATOM 0 HB2 ASN A 41 0.335 -5.513 -1.879 1.00 50.22 H new ATOM 0 HB3 ASN A 41 -1.007 -4.626 -1.183 1.00 50.22 H new ATOM 0 HD21 ASN A 41 -2.836 -7.625 -1.492 1.00 41.41 H new ATOM 0 HD22 ASN A 41 -2.052 -6.461 -0.418 1.00 41.41 H new ATOM 462 N CYS A 42 -0.609 -1.839 -2.376 1.00 52.44 N ATOM 463 CA CYS A 42 -0.058 -0.659 -1.754 1.00 2.41 C ATOM 464 C CYS A 42 0.224 -1.010 -0.325 1.00 44.25 C ATOM 465 O CYS A 42 -0.696 -1.173 0.444 1.00 42.20 O ATOM 466 CB CYS A 42 -1.094 0.475 -1.781 1.00 11.05 C ATOM 467 SG CYS A 42 -0.495 2.126 -1.272 1.00 22.02 S ATOM 0 H CYS A 42 -1.617 -1.806 -2.527 1.00 52.44 H new ATOM 0 HA CYS A 42 0.841 -0.334 -2.277 1.00 2.41 H new ATOM 0 HB2 CYS A 42 -1.492 0.552 -2.793 1.00 11.05 H new ATOM 0 HB3 CYS A 42 -1.924 0.196 -1.132 1.00 11.05 H new ATOM 472 N ALA A 43 1.473 -1.111 0.037 1.00 60.41 N ATOM 473 CA ALA A 43 1.821 -1.573 1.375 1.00 1.32 C ATOM 474 C ALA A 43 1.675 -0.460 2.382 1.00 33.15 C ATOM 475 O ALA A 43 1.690 -0.693 3.591 1.00 43.30 O ATOM 476 CB ALA A 43 3.231 -2.124 1.395 1.00 4.13 C ATOM 0 H ALA A 43 2.268 -0.885 -0.560 1.00 60.41 H new ATOM 0 HA ALA A 43 1.132 -2.372 1.649 1.00 1.32 H new ATOM 0 HB1 ALA A 43 3.474 -2.464 2.401 1.00 4.13 H new ATOM 0 HB2 ALA A 43 3.304 -2.961 0.701 1.00 4.13 H new ATOM 0 HB3 ALA A 43 3.931 -1.343 1.097 1.00 4.13 H new ATOM 482 N ILE A 44 1.532 0.744 1.876 1.00 14.34 N ATOM 483 CA ILE A 44 1.460 1.914 2.707 1.00 24.42 C ATOM 484 C ILE A 44 0.153 1.923 3.485 1.00 12.21 C ATOM 485 O ILE A 44 0.119 2.216 4.675 1.00 21.31 O ATOM 486 CB ILE A 44 1.616 3.186 1.864 1.00 35.23 C ATOM 487 CG1 ILE A 44 2.922 3.076 1.066 1.00 32.31 C ATOM 488 CG2 ILE A 44 1.634 4.428 2.758 1.00 12.25 C ATOM 489 CD1 ILE A 44 3.194 4.234 0.139 1.00 21.02 C ATOM 0 H ILE A 44 1.463 0.935 0.876 1.00 14.34 H new ATOM 0 HA ILE A 44 2.282 1.890 3.423 1.00 24.42 H new ATOM 0 HB ILE A 44 0.771 3.285 1.183 1.00 35.23 H new ATOM 0 HG12 ILE A 44 3.753 2.986 1.766 1.00 32.31 H new ATOM 0 HG13 ILE A 44 2.897 2.157 0.480 1.00 32.31 H new ATOM 0 HG21 ILE A 44 1.745 5.319 2.140 1.00 12.25 H new ATOM 0 HG22 ILE A 44 0.700 4.488 3.316 1.00 12.25 H new ATOM 0 HG23 ILE A 44 2.470 4.363 3.455 1.00 12.25 H new ATOM 0 HD11 ILE A 44 4.137 4.069 -0.382 1.00 21.02 H new ATOM 0 HD12 ILE A 44 2.387 4.315 -0.589 1.00 21.02 H new ATOM 0 HD13 ILE A 44 3.255 5.156 0.717 1.00 21.02 H new ATOM 501 N CYS A 45 -0.921 1.589 2.793 1.00 70.12 N ATOM 502 CA CYS A 45 -2.237 1.531 3.400 1.00 30.14 C ATOM 503 C CYS A 45 -2.688 0.083 3.521 1.00 22.52 C ATOM 504 O CYS A 45 -3.529 -0.253 4.357 1.00 3.22 O ATOM 505 CB CYS A 45 -3.210 2.295 2.518 1.00 73.01 C ATOM 506 SG CYS A 45 -3.276 1.673 0.813 1.00 23.10 S ATOM 0 H CYS A 45 -0.906 1.352 1.801 1.00 70.12 H new ATOM 0 HA CYS A 45 -2.205 1.974 4.396 1.00 30.14 H new ATOM 0 HB2 CYS A 45 -4.207 2.240 2.956 1.00 73.01 H new ATOM 0 HB3 CYS A 45 -2.926 3.347 2.503 1.00 73.01 H new ATOM 511 N ARG A 46 -2.118 -0.750 2.650 1.00 13.40 N ATOM 512 CA ARG A 46 -2.426 -2.170 2.520 1.00 52.45 C ATOM 513 C ARG A 46 -3.725 -2.387 1.798 1.00 72.44 C ATOM 514 O ARG A 46 -4.547 -3.236 2.156 1.00 12.01 O ATOM 515 CB ARG A 46 -2.280 -2.952 3.817 1.00 45.02 C ATOM 516 CG ARG A 46 -0.829 -3.071 4.234 1.00 13.12 C ATOM 517 CD ARG A 46 -0.648 -3.855 5.508 1.00 1.12 C ATOM 518 NE ARG A 46 0.764 -3.928 5.857 1.00 52.34 N ATOM 519 CZ ARG A 46 1.314 -4.798 6.694 1.00 33.12 C ATOM 520 NH1 ARG A 46 0.585 -5.726 7.301 1.00 34.25 N ATOM 521 NH2 ARG A 46 2.610 -4.731 6.912 1.00 55.54 N ATOM 0 H ARG A 46 -1.403 -0.440 1.992 1.00 13.40 H new ATOM 0 HA ARG A 46 -1.656 -2.605 1.883 1.00 52.45 H new ATOM 0 HB2 ARG A 46 -2.847 -2.458 4.606 1.00 45.02 H new ATOM 0 HB3 ARG A 46 -2.707 -3.947 3.693 1.00 45.02 H new ATOM 0 HG2 ARG A 46 -0.265 -3.551 3.435 1.00 13.12 H new ATOM 0 HG3 ARG A 46 -0.411 -2.073 4.365 1.00 13.12 H new ATOM 0 HD2 ARG A 46 -1.206 -3.383 6.317 1.00 1.12 H new ATOM 0 HD3 ARG A 46 -1.052 -4.860 5.386 1.00 1.12 H new ATOM 0 HE ARG A 46 1.386 -3.249 5.418 1.00 52.34 H new ATOM 0 HH11 ARG A 46 -0.419 -5.780 7.128 1.00 34.25 H new ATOM 0 HH12 ARG A 46 1.028 -6.385 7.941 1.00 34.25 H new ATOM 0 HH21 ARG A 46 3.170 -4.020 6.441 1.00 55.54 H new ATOM 0 HH22 ARG A 46 3.054 -5.390 7.552 1.00 55.54 H new ATOM 535 N ASN A 47 -3.884 -1.605 0.761 1.00 74.20 N ATOM 536 CA ASN A 47 -4.991 -1.682 -0.145 1.00 34.42 C ATOM 537 C ASN A 47 -4.461 -2.047 -1.510 1.00 62.31 C ATOM 538 O ASN A 47 -3.260 -1.961 -1.745 1.00 13.21 O ATOM 539 CB ASN A 47 -5.728 -0.353 -0.181 1.00 12.30 C ATOM 540 CG ASN A 47 -6.640 -0.153 1.017 1.00 54.24 C ATOM 541 OD1 ASN A 47 -7.820 -0.505 0.980 1.00 43.04 O ATOM 542 ND2 ASN A 47 -6.108 0.414 2.079 1.00 42.32 N ATOM 0 H ASN A 47 -3.218 -0.871 0.519 1.00 74.20 H new ATOM 0 HA ASN A 47 -5.700 -2.443 0.183 1.00 34.42 H new ATOM 0 HB2 ASN A 47 -5.002 0.459 -0.219 1.00 12.30 H new ATOM 0 HB3 ASN A 47 -6.319 -0.295 -1.095 1.00 12.30 H new ATOM 0 HD21 ASN A 47 -6.677 0.576 2.910 1.00 42.32 H new ATOM 0 HD22 ASN A 47 -5.127 0.692 2.071 1.00 42.32 H new ATOM 549 N HIS A 48 -5.322 -2.450 -2.408 1.00 64.12 N ATOM 550 CA HIS A 48 -4.872 -2.960 -3.693 1.00 2.44 C ATOM 551 C HIS A 48 -4.355 -1.807 -4.568 1.00 51.34 C ATOM 552 O HIS A 48 -4.818 -0.666 -4.433 1.00 61.04 O ATOM 553 CB HIS A 48 -5.989 -3.745 -4.390 1.00 52.32 C ATOM 554 CG HIS A 48 -5.487 -4.827 -5.298 1.00 21.20 C ATOM 555 ND1 HIS A 48 -4.834 -4.766 -6.466 1.00 25.31 N flip ATOM 556 CD2 HIS A 48 -5.630 -6.174 -5.019 1.00 53.42 C flip ATOM 557 CE1 HIS A 48 -4.590 -6.042 -6.880 1.00 63.34 C flip ATOM 558 NE2 HIS A 48 -5.078 -6.878 -5.995 1.00 62.02 N flip ATOM 0 H HIS A 48 -6.334 -2.438 -2.282 1.00 64.12 H new ATOM 0 HA HIS A 48 -4.047 -3.653 -3.528 1.00 2.44 H new ATOM 0 HB2 HIS A 48 -6.636 -4.189 -3.633 1.00 52.32 H new ATOM 0 HB3 HIS A 48 -6.602 -3.053 -4.968 1.00 52.32 H new ATOM 0 HD2 HIS A 48 -6.114 -6.585 -4.146 1.00 53.42 H new ATOM 0 HE1 HIS A 48 -4.078 -6.319 -7.789 1.00 63.34 H new ATOM 0 HE2 HIS A 48 -5.039 -7.896 -6.049 1.00 62.02 H new ATOM 566 N ILE A 49 -3.386 -2.121 -5.438 1.00 10.24 N ATOM 567 CA ILE A 49 -2.660 -1.136 -6.266 1.00 25.23 C ATOM 568 C ILE A 49 -3.530 -0.030 -6.856 1.00 34.44 C ATOM 569 O ILE A 49 -3.272 1.150 -6.638 1.00 43.34 O ATOM 570 CB ILE A 49 -1.829 -1.811 -7.417 1.00 50.24 C ATOM 571 CG1 ILE A 49 -1.159 -0.756 -8.279 1.00 23.43 C ATOM 572 CG2 ILE A 49 -2.667 -2.751 -8.280 1.00 43.40 C ATOM 573 CD1 ILE A 49 -0.249 0.133 -7.493 1.00 3.12 C ATOM 0 H ILE A 49 -3.076 -3.080 -5.592 1.00 10.24 H new ATOM 0 HA ILE A 49 -1.982 -0.664 -5.555 1.00 25.23 H new ATOM 0 HB ILE A 49 -1.065 -2.422 -6.936 1.00 50.24 H new ATOM 0 HG12 ILE A 49 -0.590 -1.245 -9.070 1.00 23.43 H new ATOM 0 HG13 ILE A 49 -1.923 -0.150 -8.765 1.00 23.43 H new ATOM 0 HG21 ILE A 49 -2.040 -3.187 -9.057 1.00 43.40 H new ATOM 0 HG22 ILE A 49 -3.079 -3.545 -7.658 1.00 43.40 H new ATOM 0 HG23 ILE A 49 -3.481 -2.192 -8.742 1.00 43.40 H new ATOM 0 HD11 ILE A 49 0.204 0.869 -8.157 1.00 3.12 H new ATOM 0 HD12 ILE A 49 -0.820 0.646 -6.719 1.00 3.12 H new ATOM 0 HD13 ILE A 49 0.534 -0.467 -7.029 1.00 3.12 H new ATOM 585 N MET A 50 -4.544 -0.392 -7.559 1.00 12.21 N ATOM 586 CA MET A 50 -5.351 0.579 -8.224 1.00 30.14 C ATOM 587 C MET A 50 -6.790 0.430 -7.781 1.00 55.22 C ATOM 588 O MET A 50 -7.585 -0.287 -8.391 1.00 11.43 O ATOM 589 CB MET A 50 -5.160 0.456 -9.743 1.00 31.23 C ATOM 590 CG MET A 50 -6.048 1.340 -10.591 1.00 72.42 C ATOM 591 SD MET A 50 -5.730 1.150 -12.357 1.00 70.45 S ATOM 592 CE MET A 50 -6.953 2.275 -13.028 1.00 23.31 C ATOM 0 H MET A 50 -4.839 -1.359 -7.691 1.00 12.21 H new ATOM 0 HA MET A 50 -5.044 1.589 -7.953 1.00 30.14 H new ATOM 0 HB2 MET A 50 -4.121 0.684 -9.979 1.00 31.23 H new ATOM 0 HB3 MET A 50 -5.332 -0.582 -10.029 1.00 31.23 H new ATOM 0 HG2 MET A 50 -7.092 1.104 -10.386 1.00 72.42 H new ATOM 0 HG3 MET A 50 -5.895 2.381 -10.308 1.00 72.42 H new ATOM 0 HE1 MET A 50 -6.723 2.482 -14.073 1.00 23.31 H new ATOM 0 HE2 MET A 50 -7.942 1.822 -12.957 1.00 23.31 H new ATOM 0 HE3 MET A 50 -6.939 3.207 -12.463 1.00 23.31 H new ATOM 602 N ASP A 51 -7.084 1.080 -6.671 1.00 40.33 N ATOM 603 CA ASP A 51 -8.370 0.985 -5.996 1.00 33.54 C ATOM 604 C ASP A 51 -8.381 2.026 -4.869 1.00 40.42 C ATOM 605 O ASP A 51 -7.482 2.867 -4.803 1.00 74.54 O ATOM 606 CB ASP A 51 -8.576 -0.451 -5.442 1.00 13.51 C ATOM 607 CG ASP A 51 -9.971 -0.712 -4.890 1.00 71.45 C ATOM 608 OD1 ASP A 51 -10.932 -0.724 -5.669 1.00 13.03 O ATOM 609 OD2 ASP A 51 -10.108 -0.910 -3.666 1.00 72.30 O ATOM 0 H ASP A 51 -6.425 1.701 -6.202 1.00 40.33 H new ATOM 0 HA ASP A 51 -9.189 1.184 -6.687 1.00 33.54 H new ATOM 0 HB2 ASP A 51 -8.372 -1.168 -6.237 1.00 13.51 H new ATOM 0 HB3 ASP A 51 -7.845 -0.633 -4.654 1.00 13.51 H new ATOM 614 N LEU A 52 -9.374 1.981 -4.023 1.00 54.23 N ATOM 615 CA LEU A 52 -9.538 2.908 -2.919 1.00 61.34 C ATOM 616 C LEU A 52 -8.574 2.605 -1.759 1.00 5.14 C ATOM 617 O LEU A 52 -8.198 1.454 -1.536 1.00 1.31 O ATOM 618 CB LEU A 52 -10.986 2.853 -2.462 1.00 64.13 C ATOM 619 CG LEU A 52 -12.005 3.418 -3.459 1.00 53.21 C ATOM 620 CD1 LEU A 52 -13.427 3.080 -3.038 1.00 71.40 C ATOM 621 CD2 LEU A 52 -11.845 4.923 -3.550 1.00 2.24 C ATOM 0 H LEU A 52 -10.115 1.282 -4.078 1.00 54.23 H new ATOM 0 HA LEU A 52 -9.292 3.914 -3.258 1.00 61.34 H new ATOM 0 HB2 LEU A 52 -11.245 1.816 -2.250 1.00 64.13 H new ATOM 0 HB3 LEU A 52 -11.076 3.401 -1.524 1.00 64.13 H new ATOM 0 HG LEU A 52 -11.820 2.966 -4.433 1.00 53.21 H new ATOM 0 HD11 LEU A 52 -14.129 3.493 -3.763 1.00 71.40 H new ATOM 0 HD12 LEU A 52 -13.546 1.997 -2.994 1.00 71.40 H new ATOM 0 HD13 LEU A 52 -13.627 3.507 -2.055 1.00 71.40 H new ATOM 0 HD21 LEU A 52 -12.570 5.324 -4.259 1.00 2.24 H new ATOM 0 HD22 LEU A 52 -12.014 5.367 -2.569 1.00 2.24 H new ATOM 0 HD23 LEU A 52 -10.837 5.162 -3.888 1.00 2.24 H new ATOM 633 N CYS A 53 -8.157 3.656 -1.055 1.00 61.32 N ATOM 634 CA CYS A 53 -7.263 3.536 0.107 1.00 63.12 C ATOM 635 C CYS A 53 -8.062 3.227 1.387 1.00 44.33 C ATOM 636 O CYS A 53 -9.258 2.944 1.326 1.00 13.54 O ATOM 637 CB CYS A 53 -6.486 4.845 0.317 1.00 54.21 C ATOM 638 SG CYS A 53 -5.588 5.459 -1.135 1.00 31.23 S ATOM 0 H CYS A 53 -8.426 4.616 -1.270 1.00 61.32 H new ATOM 0 HA CYS A 53 -6.570 2.718 -0.091 1.00 63.12 H new ATOM 0 HB2 CYS A 53 -7.186 5.615 0.642 1.00 54.21 H new ATOM 0 HB3 CYS A 53 -5.773 4.698 1.129 1.00 54.21 H new ATOM 643 N ILE A 54 -7.380 3.345 2.537 1.00 52.22 N ATOM 644 CA ILE A 54 -7.926 3.042 3.876 1.00 13.23 C ATOM 645 C ILE A 54 -9.308 3.632 4.129 1.00 42.13 C ATOM 646 O ILE A 54 -10.313 2.915 4.202 1.00 53.34 O ATOM 647 CB ILE A 54 -6.957 3.540 4.991 1.00 51.44 C ATOM 648 CG1 ILE A 54 -6.329 4.909 4.640 1.00 70.13 C ATOM 649 CG2 ILE A 54 -5.900 2.516 5.290 1.00 31.44 C ATOM 650 CD1 ILE A 54 -5.415 5.456 5.706 1.00 23.13 C ATOM 0 H ILE A 54 -6.411 3.661 2.566 1.00 52.22 H new ATOM 0 HA ILE A 54 -8.026 1.957 3.906 1.00 13.23 H new ATOM 0 HB ILE A 54 -7.551 3.681 5.894 1.00 51.44 H new ATOM 0 HG12 ILE A 54 -5.769 4.812 3.710 1.00 70.13 H new ATOM 0 HG13 ILE A 54 -7.128 5.628 4.457 1.00 70.13 H new ATOM 0 HG21 ILE A 54 -5.240 2.892 6.071 1.00 31.44 H new ATOM 0 HG22 ILE A 54 -6.372 1.593 5.627 1.00 31.44 H new ATOM 0 HG23 ILE A 54 -5.320 2.318 4.389 1.00 31.44 H new ATOM 0 HD11 ILE A 54 -5.015 6.418 5.384 1.00 23.13 H new ATOM 0 HD12 ILE A 54 -5.974 5.587 6.632 1.00 23.13 H new ATOM 0 HD13 ILE A 54 -4.594 4.759 5.874 1.00 23.13 H new ATOM 662 N GLU A 55 -9.355 4.924 4.280 1.00 60.10 N ATOM 663 CA GLU A 55 -10.572 5.616 4.570 1.00 34.42 C ATOM 664 C GLU A 55 -11.246 5.938 3.281 1.00 55.14 C ATOM 665 O GLU A 55 -12.445 6.074 3.224 1.00 64.13 O ATOM 666 CB GLU A 55 -10.252 6.898 5.309 1.00 0.24 C ATOM 667 CG GLU A 55 -9.454 6.656 6.586 1.00 64.12 C ATOM 668 CD GLU A 55 -9.110 7.934 7.312 1.00 14.54 C ATOM 669 OE1 GLU A 55 -8.538 8.847 6.681 1.00 54.14 O ATOM 670 OE2 GLU A 55 -9.393 8.035 8.528 1.00 61.42 O ATOM 0 H GLU A 55 -8.539 5.531 4.204 1.00 60.10 H new ATOM 0 HA GLU A 55 -11.223 4.998 5.189 1.00 34.42 H new ATOM 0 HB2 GLU A 55 -9.688 7.560 4.652 1.00 0.24 H new ATOM 0 HB3 GLU A 55 -11.181 7.411 5.557 1.00 0.24 H new ATOM 0 HG2 GLU A 55 -10.027 6.009 7.250 1.00 64.12 H new ATOM 0 HG3 GLU A 55 -8.535 6.125 6.339 1.00 64.12 H new ATOM 677 N CYS A 56 -10.444 5.995 2.232 1.00 70.21 N ATOM 678 CA CYS A 56 -10.902 6.403 0.918 1.00 55.55 C ATOM 679 C CYS A 56 -12.015 5.513 0.388 1.00 43.14 C ATOM 680 O CYS A 56 -12.908 5.993 -0.283 1.00 2.25 O ATOM 681 CB CYS A 56 -9.735 6.408 -0.047 1.00 44.53 C ATOM 682 SG CYS A 56 -8.440 7.605 0.380 1.00 65.31 S ATOM 0 H CYS A 56 -9.453 5.758 2.269 1.00 70.21 H new ATOM 0 HA CYS A 56 -11.314 7.408 1.011 1.00 55.55 H new ATOM 0 HB2 CYS A 56 -9.298 5.410 -0.080 1.00 44.53 H new ATOM 0 HB3 CYS A 56 -10.104 6.628 -1.049 1.00 44.53 H new ATOM 687 N GLN A 57 -11.963 4.224 0.672 1.00 23.11 N ATOM 688 CA GLN A 57 -13.045 3.347 0.265 1.00 52.25 C ATOM 689 C GLN A 57 -14.378 3.698 0.926 1.00 54.21 C ATOM 690 O GLN A 57 -15.419 3.690 0.280 1.00 34.54 O ATOM 691 CB GLN A 57 -12.663 1.869 0.403 1.00 12.13 C ATOM 692 CG GLN A 57 -12.063 1.466 1.729 1.00 64.52 C ATOM 693 CD GLN A 57 -13.088 1.219 2.811 1.00 73.12 C ATOM 694 OE1 GLN A 57 -14.206 0.786 2.544 1.00 62.12 O ATOM 695 NE2 GLN A 57 -12.718 1.504 4.030 1.00 54.31 N ATOM 0 H GLN A 57 -11.200 3.769 1.172 1.00 23.11 H new ATOM 0 HA GLN A 57 -13.208 3.520 -0.799 1.00 52.25 H new ATOM 0 HB2 GLN A 57 -13.554 1.265 0.230 1.00 12.13 H new ATOM 0 HB3 GLN A 57 -11.953 1.622 -0.386 1.00 12.13 H new ATOM 0 HG2 GLN A 57 -11.470 0.562 1.589 1.00 64.52 H new ATOM 0 HG3 GLN A 57 -11.379 2.247 2.061 1.00 64.52 H new ATOM 0 HE21 GLN A 57 -11.779 1.862 4.208 1.00 54.31 H new ATOM 0 HE22 GLN A 57 -13.367 1.369 4.805 1.00 54.31 H new ATOM 704 N ALA A 58 -14.336 4.008 2.200 1.00 64.14 N ATOM 705 CA ALA A 58 -15.520 4.467 2.920 1.00 43.45 C ATOM 706 C ALA A 58 -15.874 5.893 2.500 1.00 41.32 C ATOM 707 O ALA A 58 -17.050 6.260 2.387 1.00 75.22 O ATOM 708 CB ALA A 58 -15.263 4.410 4.415 1.00 4.41 C ATOM 0 H ALA A 58 -13.492 3.953 2.771 1.00 64.14 H new ATOM 0 HA ALA A 58 -16.359 3.815 2.677 1.00 43.45 H new ATOM 0 HB1 ALA A 58 -16.149 4.753 4.950 1.00 4.41 H new ATOM 0 HB2 ALA A 58 -15.038 3.384 4.707 1.00 4.41 H new ATOM 0 HB3 ALA A 58 -14.418 5.052 4.664 1.00 4.41 H new ATOM 714 N ASN A 59 -14.835 6.681 2.284 1.00 43.20 N ATOM 715 CA ASN A 59 -14.921 8.100 1.974 1.00 44.25 C ATOM 716 C ASN A 59 -15.581 8.271 0.630 1.00 13.24 C ATOM 717 O ASN A 59 -16.512 9.056 0.460 1.00 74.14 O ATOM 718 CB ASN A 59 -13.494 8.618 1.870 1.00 13.22 C ATOM 719 CG ASN A 59 -13.364 10.111 1.919 1.00 11.12 C ATOM 720 OD1 ASN A 59 -13.502 10.807 0.905 1.00 42.24 O ATOM 721 ND2 ASN A 59 -13.065 10.608 3.093 1.00 71.13 N ATOM 0 H ASN A 59 -13.874 6.340 2.321 1.00 43.20 H new ATOM 0 HA ASN A 59 -15.491 8.632 2.736 1.00 44.25 H new ATOM 0 HB2 ASN A 59 -12.906 8.189 2.681 1.00 13.22 H new ATOM 0 HB3 ASN A 59 -13.059 8.259 0.937 1.00 13.22 H new ATOM 0 HD21 ASN A 59 -12.935 11.614 3.203 1.00 71.13 H new ATOM 0 HD22 ASN A 59 -12.963 9.989 3.898 1.00 71.13 H new ATOM 728 N GLN A 60 -15.076 7.486 -0.314 1.00 42.51 N ATOM 729 CA GLN A 60 -15.501 7.414 -1.701 1.00 40.54 C ATOM 730 C GLN A 60 -15.697 8.795 -2.359 1.00 33.41 C ATOM 731 O GLN A 60 -16.467 8.954 -3.311 1.00 25.52 O ATOM 732 CB GLN A 60 -16.701 6.467 -1.856 1.00 1.43 C ATOM 733 CG GLN A 60 -18.036 6.953 -1.306 1.00 21.34 C ATOM 734 CD GLN A 60 -19.120 5.892 -1.427 1.00 74.15 C ATOM 735 OE1 GLN A 60 -19.091 5.049 -2.333 1.00 14.51 O ATOM 736 NE2 GLN A 60 -20.073 5.914 -0.525 1.00 31.34 N ATOM 0 H GLN A 60 -14.310 6.843 -0.115 1.00 42.51 H new ATOM 0 HA GLN A 60 -14.681 6.976 -2.270 1.00 40.54 H new ATOM 0 HB2 GLN A 60 -16.829 6.252 -2.917 1.00 1.43 H new ATOM 0 HB3 GLN A 60 -16.455 5.524 -1.367 1.00 1.43 H new ATOM 0 HG2 GLN A 60 -17.917 7.233 -0.259 1.00 21.34 H new ATOM 0 HG3 GLN A 60 -18.345 7.850 -1.843 1.00 21.34 H new ATOM 0 HE21 GLN A 60 -20.065 6.623 0.208 1.00 31.34 H new ATOM 0 HE22 GLN A 60 -20.821 5.222 -0.557 1.00 31.34 H new ATOM 745 N ALA A 61 -14.954 9.777 -1.857 1.00 4.33 N ATOM 746 CA ALA A 61 -14.997 11.136 -2.364 1.00 22.33 C ATOM 747 C ALA A 61 -13.585 11.658 -2.598 1.00 51.25 C ATOM 748 O ALA A 61 -13.385 12.852 -2.831 1.00 21.15 O ATOM 749 CB ALA A 61 -15.719 12.025 -1.368 1.00 45.14 C ATOM 0 H ALA A 61 -14.303 9.647 -1.083 1.00 4.33 H new ATOM 0 HA ALA A 61 -15.533 11.145 -3.313 1.00 22.33 H new ATOM 0 HB1 ALA A 61 -15.752 13.046 -1.748 1.00 45.14 H new ATOM 0 HB2 ALA A 61 -16.736 11.659 -1.224 1.00 45.14 H new ATOM 0 HB3 ALA A 61 -15.189 12.009 -0.416 1.00 45.14 H new ATOM 755 N SER A 62 -12.612 10.762 -2.516 1.00 65.24 N ATOM 756 CA SER A 62 -11.208 11.115 -2.639 1.00 24.55 C ATOM 757 C SER A 62 -10.860 11.716 -4.015 1.00 24.12 C ATOM 758 O SER A 62 -10.179 12.739 -4.087 1.00 63.34 O ATOM 759 CB SER A 62 -10.352 9.890 -2.352 1.00 5.41 C ATOM 760 OG SER A 62 -10.690 9.343 -1.087 1.00 53.11 O ATOM 0 H SER A 62 -12.776 9.767 -2.362 1.00 65.24 H new ATOM 0 HA SER A 62 -10.997 11.894 -1.906 1.00 24.55 H new ATOM 0 HB2 SER A 62 -10.501 9.143 -3.131 1.00 5.41 H new ATOM 0 HB3 SER A 62 -9.297 10.162 -2.369 1.00 5.41 H new ATOM 0 HG SER A 62 -9.893 8.943 -0.680 1.00 53.11 H new ATOM 766 N ALA A 63 -11.354 11.089 -5.085 1.00 71.51 N ATOM 767 CA ALA A 63 -11.079 11.518 -6.464 1.00 20.54 C ATOM 768 C ALA A 63 -11.759 10.574 -7.435 1.00 11.15 C ATOM 769 O ALA A 63 -12.692 10.950 -8.149 1.00 61.13 O ATOM 770 CB ALA A 63 -9.577 11.551 -6.752 1.00 33.25 C ATOM 0 H ALA A 63 -11.957 10.269 -5.023 1.00 71.51 H new ATOM 0 HA ALA A 63 -11.470 12.528 -6.587 1.00 20.54 H new ATOM 0 HB1 ALA A 63 -9.411 11.872 -7.780 1.00 33.25 H new ATOM 0 HB2 ALA A 63 -9.091 12.249 -6.070 1.00 33.25 H new ATOM 0 HB3 ALA A 63 -9.157 10.555 -6.611 1.00 33.25 H new ATOM 776 N THR A 64 -11.290 9.358 -7.443 1.00 3.51 N ATOM 777 CA THR A 64 -11.808 8.308 -8.273 1.00 63.42 C ATOM 778 C THR A 64 -12.026 7.106 -7.349 1.00 53.05 C ATOM 779 O THR A 64 -11.443 7.063 -6.262 1.00 64.21 O ATOM 780 CB THR A 64 -10.753 7.958 -9.358 1.00 13.45 C ATOM 781 OG1 THR A 64 -10.185 9.170 -9.896 1.00 32.44 O ATOM 782 CG2 THR A 64 -11.372 7.161 -10.492 1.00 3.10 C ATOM 0 H THR A 64 -10.512 9.061 -6.853 1.00 3.51 H new ATOM 0 HA THR A 64 -12.734 8.595 -8.771 1.00 63.42 H new ATOM 0 HB THR A 64 -9.978 7.354 -8.887 1.00 13.45 H new ATOM 0 HG1 THR A 64 -9.519 8.944 -10.579 1.00 32.44 H new ATOM 0 HG21 THR A 64 -10.608 6.932 -11.235 1.00 3.10 H new ATOM 0 HG22 THR A 64 -11.787 6.233 -10.100 1.00 3.10 H new ATOM 0 HG23 THR A 64 -12.166 7.746 -10.957 1.00 3.10 H new ATOM 790 N SER A 65 -12.877 6.178 -7.718 1.00 34.22 N ATOM 791 CA SER A 65 -13.033 4.986 -6.901 1.00 44.21 C ATOM 792 C SER A 65 -12.493 3.761 -7.619 1.00 12.33 C ATOM 793 O SER A 65 -12.292 2.712 -7.013 1.00 13.51 O ATOM 794 CB SER A 65 -14.481 4.801 -6.495 1.00 34.11 C ATOM 795 OG SER A 65 -14.966 5.966 -5.843 1.00 3.12 O ATOM 0 H SER A 65 -13.460 6.216 -8.554 1.00 34.22 H new ATOM 0 HA SER A 65 -12.448 5.115 -5.991 1.00 44.21 H new ATOM 0 HB2 SER A 65 -15.088 4.590 -7.376 1.00 34.11 H new ATOM 0 HB3 SER A 65 -14.572 3.941 -5.832 1.00 34.11 H new ATOM 0 HG SER A 65 -15.903 5.832 -5.588 1.00 3.12 H new ATOM 801 N GLU A 66 -12.252 3.908 -8.907 1.00 52.22 N ATOM 802 CA GLU A 66 -11.573 2.893 -9.691 1.00 60.52 C ATOM 803 C GLU A 66 -10.171 2.765 -9.129 1.00 21.13 C ATOM 804 O GLU A 66 -9.604 1.683 -9.033 1.00 60.12 O ATOM 805 CB GLU A 66 -11.501 3.357 -11.146 1.00 53.20 C ATOM 806 CG GLU A 66 -10.930 2.329 -12.104 1.00 43.22 C ATOM 807 CD GLU A 66 -11.796 1.096 -12.198 1.00 74.22 C ATOM 808 OE1 GLU A 66 -12.818 1.130 -12.922 1.00 74.41 O ATOM 809 OE2 GLU A 66 -11.477 0.086 -11.536 1.00 1.23 O ATOM 0 H GLU A 66 -12.521 4.735 -9.440 1.00 52.22 H new ATOM 0 HA GLU A 66 -12.097 1.938 -9.649 1.00 60.52 H new ATOM 0 HB2 GLU A 66 -12.503 3.628 -11.478 1.00 53.20 H new ATOM 0 HB3 GLU A 66 -10.893 4.260 -11.197 1.00 53.20 H new ATOM 0 HG2 GLU A 66 -10.826 2.775 -13.093 1.00 43.22 H new ATOM 0 HG3 GLU A 66 -9.930 2.045 -11.776 1.00 43.22 H new ATOM 816 N GLU A 67 -9.655 3.910 -8.759 1.00 2.32 N ATOM 817 CA GLU A 67 -8.418 4.090 -8.097 1.00 44.13 C ATOM 818 C GLU A 67 -8.620 5.312 -7.243 1.00 32.12 C ATOM 819 O GLU A 67 -9.237 6.250 -7.701 1.00 41.25 O ATOM 820 CB GLU A 67 -7.298 4.386 -9.115 1.00 40.15 C ATOM 821 CG GLU A 67 -7.544 5.644 -9.950 1.00 3.23 C ATOM 822 CD GLU A 67 -6.354 6.080 -10.769 1.00 5.12 C ATOM 823 OE1 GLU A 67 -5.483 6.791 -10.216 1.00 1.31 O ATOM 824 OE2 GLU A 67 -6.283 5.753 -11.964 1.00 45.40 O ATOM 0 H GLU A 67 -10.134 4.794 -8.932 1.00 2.32 H new ATOM 0 HA GLU A 67 -8.132 3.204 -7.531 1.00 44.13 H new ATOM 0 HB2 GLU A 67 -6.353 4.493 -8.582 1.00 40.15 H new ATOM 0 HB3 GLU A 67 -7.191 3.532 -9.784 1.00 40.15 H new ATOM 0 HG2 GLU A 67 -8.386 5.465 -10.619 1.00 3.23 H new ATOM 0 HG3 GLU A 67 -7.832 6.458 -9.285 1.00 3.23 H new ATOM 831 N CYS A 68 -8.195 5.298 -6.013 1.00 72.24 N ATOM 832 CA CYS A 68 -8.149 6.546 -5.272 1.00 45.14 C ATOM 833 C CYS A 68 -7.237 7.478 -6.052 1.00 61.34 C ATOM 834 O CYS A 68 -7.695 8.417 -6.710 1.00 0.40 O ATOM 835 CB CYS A 68 -7.614 6.321 -3.851 1.00 50.14 C ATOM 836 SG CYS A 68 -7.313 7.857 -2.904 1.00 70.34 S ATOM 0 H CYS A 68 -7.882 4.470 -5.506 1.00 72.24 H new ATOM 0 HA CYS A 68 -9.146 6.973 -5.166 1.00 45.14 H new ATOM 0 HB2 CYS A 68 -8.325 5.704 -3.302 1.00 50.14 H new ATOM 0 HB3 CYS A 68 -6.683 5.758 -3.912 1.00 50.14 H new ATOM 841 N THR A 69 -5.965 7.184 -5.988 1.00 63.32 N ATOM 842 CA THR A 69 -4.957 7.711 -6.877 1.00 43.21 C ATOM 843 C THR A 69 -3.844 6.671 -6.951 1.00 44.44 C ATOM 844 O THR A 69 -3.536 6.025 -5.942 1.00 3.10 O ATOM 845 CB THR A 69 -4.384 9.054 -6.386 1.00 14.44 C ATOM 846 OG1 THR A 69 -4.063 8.952 -4.994 1.00 20.43 O ATOM 847 CG2 THR A 69 -5.351 10.209 -6.598 1.00 73.35 C ATOM 0 H THR A 69 -5.586 6.546 -5.288 1.00 63.32 H new ATOM 0 HA THR A 69 -5.402 7.904 -7.853 1.00 43.21 H new ATOM 0 HB THR A 69 -3.490 9.264 -6.973 1.00 14.44 H new ATOM 0 HG1 THR A 69 -3.682 9.800 -4.683 1.00 20.43 H new ATOM 0 HG21 THR A 69 -4.900 11.133 -6.235 1.00 73.35 H new ATOM 0 HG22 THR A 69 -5.574 10.307 -7.661 1.00 73.35 H new ATOM 0 HG23 THR A 69 -6.273 10.016 -6.050 1.00 73.35 H new ATOM 855 N VAL A 70 -3.258 6.487 -8.104 1.00 44.43 N ATOM 856 CA VAL A 70 -2.189 5.510 -8.256 1.00 22.34 C ATOM 857 C VAL A 70 -1.011 6.119 -8.994 1.00 41.12 C ATOM 858 O VAL A 70 -1.194 6.884 -9.949 1.00 10.03 O ATOM 859 CB VAL A 70 -2.669 4.214 -8.972 1.00 14.03 C ATOM 860 CG1 VAL A 70 -3.091 4.486 -10.401 1.00 62.10 C ATOM 861 CG2 VAL A 70 -1.608 3.132 -8.911 1.00 2.11 C ATOM 0 H VAL A 70 -3.495 6.995 -8.956 1.00 44.43 H new ATOM 0 HA VAL A 70 -1.872 5.225 -7.253 1.00 22.34 H new ATOM 0 HB VAL A 70 -3.548 3.854 -8.438 1.00 14.03 H new ATOM 0 HG11 VAL A 70 -3.419 3.557 -10.867 1.00 62.10 H new ATOM 0 HG12 VAL A 70 -3.911 5.205 -10.408 1.00 62.10 H new ATOM 0 HG13 VAL A 70 -2.247 4.893 -10.958 1.00 62.10 H new ATOM 0 HG21 VAL A 70 -1.970 2.238 -9.419 1.00 2.11 H new ATOM 0 HG22 VAL A 70 -0.700 3.485 -9.400 1.00 2.11 H new ATOM 0 HG23 VAL A 70 -1.390 2.894 -7.870 1.00 2.11 H new ATOM 871 N ALA A 71 0.183 5.802 -8.535 1.00 42.23 N ATOM 872 CA ALA A 71 1.384 6.291 -9.155 1.00 74.24 C ATOM 873 C ALA A 71 2.366 5.163 -9.361 1.00 43.12 C ATOM 874 O ALA A 71 2.515 4.285 -8.506 1.00 4.24 O ATOM 875 CB ALA A 71 2.004 7.389 -8.318 1.00 43.24 C ATOM 0 H ALA A 71 0.341 5.201 -7.726 1.00 42.23 H new ATOM 0 HA ALA A 71 1.126 6.707 -10.129 1.00 74.24 H new ATOM 0 HB1 ALA A 71 2.912 7.747 -8.803 1.00 43.24 H new ATOM 0 HB2 ALA A 71 1.297 8.213 -8.217 1.00 43.24 H new ATOM 0 HB3 ALA A 71 2.250 6.999 -7.330 1.00 43.24 H new ATOM 881 N TRP A 72 3.025 5.176 -10.490 1.00 34.34 N ATOM 882 CA TRP A 72 4.010 4.189 -10.783 1.00 11.12 C ATOM 883 C TRP A 72 5.374 4.765 -10.471 1.00 73.13 C ATOM 884 O TRP A 72 5.621 5.950 -10.697 1.00 30.52 O ATOM 885 CB TRP A 72 3.966 3.804 -12.255 1.00 12.32 C ATOM 886 CG TRP A 72 2.592 3.497 -12.815 1.00 21.25 C ATOM 887 CD1 TRP A 72 2.045 4.018 -13.946 1.00 21.54 C ATOM 888 CD2 TRP A 72 1.602 2.620 -12.267 1.00 43.33 C ATOM 889 NE1 TRP A 72 0.795 3.501 -14.153 1.00 15.34 N ATOM 890 CE2 TRP A 72 0.492 2.647 -13.135 1.00 32.31 C ATOM 891 CE3 TRP A 72 1.547 1.813 -11.144 1.00 14.23 C ATOM 892 CZ2 TRP A 72 -0.662 1.892 -12.909 1.00 32.30 C ATOM 893 CZ3 TRP A 72 0.406 1.068 -10.917 1.00 53.02 C ATOM 894 CH2 TRP A 72 -0.682 1.109 -11.797 1.00 64.54 C ATOM 0 H TRP A 72 2.889 5.871 -11.224 1.00 34.34 H new ATOM 0 HA TRP A 72 3.814 3.301 -10.182 1.00 11.12 H new ATOM 0 HB2 TRP A 72 4.402 4.616 -12.837 1.00 12.32 H new ATOM 0 HB3 TRP A 72 4.601 2.930 -12.402 1.00 12.32 H new ATOM 0 HD1 TRP A 72 2.529 4.738 -14.590 1.00 21.54 H new ATOM 0 HE1 TRP A 72 0.187 3.720 -14.943 1.00 15.34 H new ATOM 0 HE3 TRP A 72 2.380 1.767 -10.458 1.00 14.23 H new ATOM 0 HZ2 TRP A 72 -1.501 1.929 -13.588 1.00 32.30 H new ATOM 0 HZ3 TRP A 72 0.352 0.439 -10.040 1.00 53.02 H new ATOM 0 HH2 TRP A 72 -1.554 0.507 -11.589 1.00 64.54 H new ATOM 905 N GLY A 73 6.235 3.942 -9.956 1.00 31.13 N ATOM 906 CA GLY A 73 7.561 4.351 -9.630 1.00 21.35 C ATOM 907 C GLY A 73 8.524 3.918 -10.687 1.00 45.02 C ATOM 908 O GLY A 73 8.389 2.818 -11.233 1.00 74.01 O ATOM 0 H GLY A 73 6.034 2.963 -9.750 1.00 31.13 H new ATOM 0 HA2 GLY A 73 7.596 5.435 -9.522 1.00 21.35 H new ATOM 0 HA3 GLY A 73 7.852 3.925 -8.670 1.00 21.35 H new ATOM 912 N VAL A 74 9.508 4.754 -10.967 1.00 25.05 N ATOM 913 CA VAL A 74 10.518 4.475 -11.991 1.00 63.34 C ATOM 914 C VAL A 74 11.325 3.249 -11.581 1.00 52.21 C ATOM 915 O VAL A 74 11.849 2.507 -12.408 1.00 21.00 O ATOM 916 CB VAL A 74 11.475 5.680 -12.163 1.00 31.43 C ATOM 917 CG1 VAL A 74 12.527 5.411 -13.229 1.00 24.03 C ATOM 918 CG2 VAL A 74 10.692 6.939 -12.492 1.00 41.11 C ATOM 0 H VAL A 74 9.636 5.649 -10.494 1.00 25.05 H new ATOM 0 HA VAL A 74 10.011 4.293 -12.939 1.00 63.34 H new ATOM 0 HB VAL A 74 11.994 5.828 -11.216 1.00 31.43 H new ATOM 0 HG11 VAL A 74 13.181 6.278 -13.322 1.00 24.03 H new ATOM 0 HG12 VAL A 74 13.118 4.540 -12.945 1.00 24.03 H new ATOM 0 HG13 VAL A 74 12.037 5.222 -14.184 1.00 24.03 H new ATOM 0 HG21 VAL A 74 11.381 7.776 -12.609 1.00 41.11 H new ATOM 0 HG22 VAL A 74 10.139 6.791 -13.420 1.00 41.11 H new ATOM 0 HG23 VAL A 74 9.994 7.155 -11.683 1.00 41.11 H new ATOM 928 N CYS A 75 11.354 3.029 -10.293 1.00 63.22 N ATOM 929 CA CYS A 75 12.098 1.978 -9.655 1.00 21.34 C ATOM 930 C CYS A 75 11.358 0.635 -9.730 1.00 65.15 C ATOM 931 O CYS A 75 11.595 -0.254 -8.903 1.00 14.31 O ATOM 932 CB CYS A 75 12.254 2.392 -8.212 1.00 64.03 C ATOM 933 SG CYS A 75 10.670 2.897 -7.457 1.00 72.11 S ATOM 0 H CYS A 75 10.835 3.605 -9.630 1.00 63.22 H new ATOM 0 HA CYS A 75 13.058 1.838 -10.151 1.00 21.34 H new ATOM 0 HB2 CYS A 75 12.677 1.564 -7.643 1.00 64.03 H new ATOM 0 HB3 CYS A 75 12.963 3.217 -8.148 1.00 64.03 H new ATOM 938 N ASN A 76 10.464 0.508 -10.719 1.00 41.24 N ATOM 939 CA ASN A 76 9.653 -0.694 -10.956 1.00 74.42 C ATOM 940 C ASN A 76 8.741 -0.927 -9.767 1.00 4.04 C ATOM 941 O ASN A 76 8.498 -2.051 -9.333 1.00 13.20 O ATOM 942 CB ASN A 76 10.540 -1.922 -11.212 1.00 21.14 C ATOM 943 CG ASN A 76 9.765 -3.100 -11.794 1.00 32.23 C ATOM 944 OD1 ASN A 76 8.813 -2.920 -12.555 1.00 74.23 O ATOM 945 ND2 ASN A 76 10.167 -4.311 -11.449 1.00 2.35 N ATOM 0 H ASN A 76 10.280 1.253 -11.391 1.00 41.24 H new ATOM 0 HA ASN A 76 9.048 -0.539 -11.849 1.00 74.42 H new ATOM 0 HB2 ASN A 76 11.343 -1.648 -11.896 1.00 21.14 H new ATOM 0 HB3 ASN A 76 11.008 -2.228 -10.276 1.00 21.14 H new ATOM 0 HD21 ASN A 76 9.685 -5.132 -11.815 1.00 2.35 H new ATOM 0 HD22 ASN A 76 10.959 -4.425 -10.817 1.00 2.35 H new ATOM 952 N HIS A 77 8.232 0.159 -9.248 1.00 64.40 N ATOM 953 CA HIS A 77 7.336 0.107 -8.131 1.00 52.22 C ATOM 954 C HIS A 77 5.998 0.674 -8.463 1.00 72.20 C ATOM 955 O HIS A 77 5.839 1.376 -9.460 1.00 51.23 O ATOM 956 CB HIS A 77 7.916 0.762 -6.890 1.00 64.10 C ATOM 957 CG HIS A 77 8.756 -0.160 -6.080 1.00 33.23 C ATOM 958 ND1 HIS A 77 9.865 0.241 -5.355 1.00 31.30 N ATOM 959 CD2 HIS A 77 8.617 -1.484 -5.845 1.00 15.01 C ATOM 960 CE1 HIS A 77 10.348 -0.815 -4.721 1.00 51.34 C ATOM 961 NE2 HIS A 77 9.614 -1.856 -5.003 1.00 51.11 N ATOM 0 H HIS A 77 8.428 1.100 -9.589 1.00 64.40 H new ATOM 0 HA HIS A 77 7.199 -0.950 -7.901 1.00 52.22 H new ATOM 0 HB2 HIS A 77 8.515 1.623 -7.187 1.00 64.10 H new ATOM 0 HB3 HIS A 77 7.102 1.139 -6.272 1.00 64.10 H new ATOM 0 HD2 HIS A 77 7.852 -2.128 -6.253 1.00 15.01 H new ATOM 0 HE1 HIS A 77 11.212 -0.815 -4.073 1.00 51.34 H new ATOM 0 HE2 HIS A 77 9.766 -2.800 -4.647 1.00 51.11 H new ATOM 969 N ALA A 78 5.032 0.344 -7.649 1.00 64.45 N ATOM 970 CA ALA A 78 3.689 0.797 -7.826 1.00 43.22 C ATOM 971 C ALA A 78 3.053 0.999 -6.462 1.00 33.12 C ATOM 972 O ALA A 78 3.049 0.086 -5.636 1.00 75.23 O ATOM 973 CB ALA A 78 2.925 -0.235 -8.633 1.00 73.55 C ATOM 0 H ALA A 78 5.163 -0.256 -6.834 1.00 64.45 H new ATOM 0 HA ALA A 78 3.670 1.745 -8.363 1.00 43.22 H new ATOM 0 HB1 ALA A 78 1.898 0.101 -8.774 1.00 73.55 H new ATOM 0 HB2 ALA A 78 3.402 -0.363 -9.605 1.00 73.55 H new ATOM 0 HB3 ALA A 78 2.926 -1.186 -8.101 1.00 73.55 H new ATOM 979 N PHE A 79 2.556 2.198 -6.213 1.00 71.43 N ATOM 980 CA PHE A 79 1.899 2.525 -4.957 1.00 11.44 C ATOM 981 C PHE A 79 0.745 3.456 -5.241 1.00 24.45 C ATOM 982 O PHE A 79 0.606 3.952 -6.356 1.00 52.40 O ATOM 983 CB PHE A 79 2.863 3.211 -3.964 1.00 72.32 C ATOM 984 CG PHE A 79 4.058 2.376 -3.555 1.00 61.01 C ATOM 985 CD1 PHE A 79 3.988 1.475 -2.496 1.00 61.25 C ATOM 986 CD2 PHE A 79 5.255 2.499 -4.238 1.00 74.31 C ATOM 987 CE1 PHE A 79 5.101 0.716 -2.143 1.00 75.24 C ATOM 988 CE2 PHE A 79 6.357 1.746 -3.887 1.00 60.30 C ATOM 989 CZ PHE A 79 6.280 0.860 -2.843 1.00 60.54 C ATOM 0 H PHE A 79 2.596 2.973 -6.875 1.00 71.43 H new ATOM 0 HA PHE A 79 1.553 1.596 -4.503 1.00 11.44 H new ATOM 0 HB2 PHE A 79 3.222 4.138 -4.411 1.00 72.32 H new ATOM 0 HB3 PHE A 79 2.305 3.484 -3.068 1.00 72.32 H new ATOM 0 HD1 PHE A 79 3.066 1.364 -1.945 1.00 61.25 H new ATOM 0 HD2 PHE A 79 5.328 3.196 -5.060 1.00 74.31 H new ATOM 0 HE1 PHE A 79 5.041 0.016 -1.323 1.00 75.24 H new ATOM 0 HE2 PHE A 79 7.281 1.855 -4.435 1.00 60.30 H new ATOM 0 HZ PHE A 79 7.145 0.274 -2.569 1.00 60.54 H new ATOM 999 N HIS A 80 -0.093 3.693 -4.257 1.00 61.22 N ATOM 1000 CA HIS A 80 -1.114 4.684 -4.423 1.00 72.43 C ATOM 1001 C HIS A 80 -0.455 6.019 -4.383 1.00 55.41 C ATOM 1002 O HIS A 80 0.397 6.241 -3.539 1.00 71.34 O ATOM 1003 CB HIS A 80 -2.140 4.626 -3.299 1.00 32.45 C ATOM 1004 CG HIS A 80 -3.183 3.564 -3.426 1.00 75.22 C ATOM 1005 ND1 HIS A 80 -3.745 2.946 -2.337 1.00 32.32 N ATOM 1006 CD2 HIS A 80 -3.799 3.046 -4.509 1.00 65.44 C ATOM 1007 CE1 HIS A 80 -4.672 2.090 -2.750 1.00 2.11 C ATOM 1008 NE2 HIS A 80 -4.717 2.129 -4.057 1.00 64.41 N ATOM 0 H HIS A 80 -0.084 3.220 -3.353 1.00 61.22 H new ATOM 0 HA HIS A 80 -1.630 4.506 -5.367 1.00 72.43 H new ATOM 0 HB2 HIS A 80 -1.611 4.479 -2.357 1.00 32.45 H new ATOM 0 HB3 HIS A 80 -2.639 5.593 -3.237 1.00 32.45 H new ATOM 0 HD2 HIS A 80 -3.606 3.304 -5.540 1.00 65.44 H new ATOM 0 HE1 HIS A 80 -5.285 1.467 -2.115 1.00 2.11 H new ATOM 0 HE2 HIS A 80 -5.334 1.569 -4.645 1.00 64.41 H new ATOM 1016 N PHE A 81 -0.849 6.906 -5.267 1.00 1.11 N ATOM 1017 CA PHE A 81 -0.292 8.244 -5.282 1.00 72.31 C ATOM 1018 C PHE A 81 -0.551 8.912 -3.949 1.00 53.41 C ATOM 1019 O PHE A 81 0.322 9.563 -3.394 1.00 11.12 O ATOM 1020 CB PHE A 81 -0.864 9.068 -6.425 1.00 4.44 C ATOM 1021 CG PHE A 81 -0.365 10.486 -6.466 1.00 30.12 C ATOM 1022 CD1 PHE A 81 0.926 10.768 -6.872 1.00 41.20 C ATOM 1023 CD2 PHE A 81 -1.191 11.537 -6.108 1.00 1.45 C ATOM 1024 CE1 PHE A 81 1.385 12.069 -6.922 1.00 75.40 C ATOM 1025 CE2 PHE A 81 -0.739 12.839 -6.152 1.00 25.35 C ATOM 1026 CZ PHE A 81 0.551 13.104 -6.559 1.00 14.02 C ATOM 0 H PHE A 81 -1.552 6.729 -5.985 1.00 1.11 H new ATOM 0 HA PHE A 81 0.784 8.175 -5.443 1.00 72.31 H new ATOM 0 HB2 PHE A 81 -0.620 8.580 -7.369 1.00 4.44 H new ATOM 0 HB3 PHE A 81 -1.951 9.078 -6.343 1.00 4.44 H new ATOM 0 HD1 PHE A 81 1.584 9.960 -7.154 1.00 41.20 H new ATOM 0 HD2 PHE A 81 -2.203 11.335 -5.790 1.00 1.45 H new ATOM 0 HE1 PHE A 81 2.395 12.275 -7.245 1.00 75.40 H new ATOM 0 HE2 PHE A 81 -1.394 13.649 -5.868 1.00 25.35 H new ATOM 0 HZ PHE A 81 0.908 14.123 -6.593 1.00 14.02 H new ATOM 1036 N HIS A 82 -1.753 8.723 -3.446 1.00 31.32 N ATOM 1037 CA HIS A 82 -2.150 9.272 -2.163 1.00 22.30 C ATOM 1038 C HIS A 82 -1.237 8.756 -1.053 1.00 51.24 C ATOM 1039 O HIS A 82 -0.704 9.534 -0.266 1.00 61.45 O ATOM 1040 CB HIS A 82 -3.613 8.869 -1.883 1.00 60.34 C ATOM 1041 CG HIS A 82 -4.174 9.357 -0.580 1.00 12.31 C ATOM 1042 ND1 HIS A 82 -5.313 8.823 -0.009 1.00 21.31 N ATOM 1043 CD2 HIS A 82 -3.739 10.315 0.273 1.00 30.00 C ATOM 1044 CE1 HIS A 82 -5.550 9.446 1.146 1.00 2.43 C ATOM 1045 NE2 HIS A 82 -4.610 10.344 1.328 1.00 22.11 N ATOM 0 H HIS A 82 -2.483 8.185 -3.913 1.00 31.32 H new ATOM 0 HA HIS A 82 -2.065 10.358 -2.190 1.00 22.30 H new ATOM 0 HB2 HIS A 82 -4.238 9.246 -2.693 1.00 60.34 H new ATOM 0 HB3 HIS A 82 -3.684 7.782 -1.906 1.00 60.34 H new ATOM 0 HD2 HIS A 82 -2.867 10.940 0.144 1.00 30.00 H new ATOM 0 HE1 HIS A 82 -6.373 9.246 1.816 1.00 2.43 H new ATOM 0 HE2 HIS A 82 -4.540 10.968 2.132 1.00 22.11 H new ATOM 1053 N CYS A 83 -1.047 7.459 -1.011 1.00 54.45 N ATOM 1054 CA CYS A 83 -0.275 6.851 0.035 1.00 22.11 C ATOM 1055 C CYS A 83 1.207 7.153 -0.121 1.00 0.32 C ATOM 1056 O CYS A 83 1.883 7.461 0.856 1.00 42.00 O ATOM 1057 CB CYS A 83 -0.531 5.360 0.060 1.00 62.41 C ATOM 1058 SG CYS A 83 -2.287 4.944 0.218 1.00 71.22 S ATOM 0 H CYS A 83 -1.422 6.804 -1.697 1.00 54.45 H new ATOM 0 HA CYS A 83 -0.588 7.276 0.989 1.00 22.11 H new ATOM 0 HB2 CYS A 83 -0.139 4.915 -0.854 1.00 62.41 H new ATOM 0 HB3 CYS A 83 0.018 4.917 0.891 1.00 62.41 H new ATOM 1063 N ILE A 84 1.711 7.073 -1.350 1.00 0.21 N ATOM 1064 CA ILE A 84 3.120 7.359 -1.593 1.00 73.30 C ATOM 1065 C ILE A 84 3.414 8.835 -1.321 1.00 41.04 C ATOM 1066 O ILE A 84 4.484 9.174 -0.865 1.00 22.45 O ATOM 1067 CB ILE A 84 3.603 6.939 -3.018 1.00 2.43 C ATOM 1068 CG1 ILE A 84 5.129 6.957 -3.104 1.00 1.11 C ATOM 1069 CG2 ILE A 84 3.024 7.829 -4.092 1.00 3.00 C ATOM 1070 CD1 ILE A 84 5.808 5.922 -2.234 1.00 23.22 C ATOM 0 H ILE A 84 1.175 6.817 -2.179 1.00 0.21 H new ATOM 0 HA ILE A 84 3.691 6.745 -0.896 1.00 73.30 H new ATOM 0 HB ILE A 84 3.246 5.923 -3.187 1.00 2.43 H new ATOM 0 HG12 ILE A 84 5.426 6.796 -4.140 1.00 1.11 H new ATOM 0 HG13 ILE A 84 5.487 7.947 -2.820 1.00 1.11 H new ATOM 0 HG21 ILE A 84 3.384 7.503 -5.068 1.00 3.00 H new ATOM 0 HG22 ILE A 84 1.936 7.767 -4.068 1.00 3.00 H new ATOM 0 HG23 ILE A 84 3.333 8.859 -3.916 1.00 3.00 H new ATOM 0 HD11 ILE A 84 6.889 6.000 -2.352 1.00 23.22 H new ATOM 0 HD12 ILE A 84 5.543 6.094 -1.191 1.00 23.22 H new ATOM 0 HD13 ILE A 84 5.482 4.926 -2.532 1.00 23.22 H new ATOM 1082 N SER A 85 2.443 9.696 -1.597 1.00 54.31 N ATOM 1083 CA SER A 85 2.558 11.122 -1.294 1.00 21.43 C ATOM 1084 C SER A 85 2.721 11.321 0.210 1.00 64.33 C ATOM 1085 O SER A 85 3.539 12.119 0.657 1.00 75.03 O ATOM 1086 CB SER A 85 1.314 11.864 -1.777 1.00 54.22 C ATOM 1087 OG SER A 85 1.426 13.268 -1.580 1.00 61.43 O ATOM 0 H SER A 85 1.560 9.432 -2.033 1.00 54.31 H new ATOM 0 HA SER A 85 3.433 11.521 -1.808 1.00 21.43 H new ATOM 0 HB2 SER A 85 1.156 11.657 -2.835 1.00 54.22 H new ATOM 0 HB3 SER A 85 0.439 11.491 -1.245 1.00 54.22 H new ATOM 0 HG SER A 85 0.613 13.709 -1.902 1.00 61.43 H new ATOM 1093 N ARG A 86 1.929 10.586 0.980 1.00 31.45 N ATOM 1094 CA ARG A 86 2.036 10.594 2.441 1.00 75.14 C ATOM 1095 C ARG A 86 3.394 10.059 2.853 1.00 10.43 C ATOM 1096 O ARG A 86 4.037 10.577 3.768 1.00 20.11 O ATOM 1097 CB ARG A 86 0.954 9.705 3.057 1.00 43.33 C ATOM 1098 CG ARG A 86 -0.464 10.208 2.883 1.00 40.04 C ATOM 1099 CD ARG A 86 -0.702 11.487 3.663 1.00 53.14 C ATOM 1100 NE ARG A 86 -0.385 11.329 5.086 1.00 1.04 N ATOM 1101 CZ ARG A 86 -1.215 11.589 6.086 1.00 54.40 C ATOM 1102 NH1 ARG A 86 -2.468 11.952 5.848 1.00 42.43 N ATOM 1103 NH2 ARG A 86 -0.795 11.460 7.328 1.00 64.41 N ATOM 0 H ARG A 86 1.200 9.972 0.618 1.00 31.45 H new ATOM 0 HA ARG A 86 1.911 11.618 2.793 1.00 75.14 H new ATOM 0 HB2 ARG A 86 1.027 8.711 2.616 1.00 43.33 H new ATOM 0 HB3 ARG A 86 1.157 9.597 4.122 1.00 43.33 H new ATOM 0 HG2 ARG A 86 -0.661 10.384 1.826 1.00 40.04 H new ATOM 0 HG3 ARG A 86 -1.166 9.443 3.215 1.00 40.04 H new ATOM 0 HD2 ARG A 86 -0.093 12.287 3.242 1.00 53.14 H new ATOM 0 HD3 ARG A 86 -1.744 11.789 3.555 1.00 53.14 H new ATOM 0 HE ARG A 86 0.548 10.992 5.325 1.00 1.04 H new ATOM 0 HH11 ARG A 86 -2.802 12.034 4.888 1.00 42.43 H new ATOM 0 HH12 ARG A 86 -3.098 12.150 6.625 1.00 42.43 H new ATOM 0 HH21 ARG A 86 0.163 11.162 7.514 1.00 64.41 H new ATOM 0 HH22 ARG A 86 -1.427 11.658 8.103 1.00 64.41 H new ATOM 1117 N TRP A 87 3.822 9.033 2.158 1.00 2.02 N ATOM 1118 CA TRP A 87 5.092 8.407 2.411 1.00 45.01 C ATOM 1119 C TRP A 87 6.225 9.380 2.147 1.00 20.34 C ATOM 1120 O TRP A 87 7.105 9.528 2.950 1.00 43.54 O ATOM 1121 CB TRP A 87 5.237 7.181 1.524 1.00 12.12 C ATOM 1122 CG TRP A 87 6.554 6.534 1.640 1.00 13.05 C ATOM 1123 CD1 TRP A 87 7.583 6.613 0.756 1.00 45.30 C ATOM 1124 CD2 TRP A 87 6.999 5.706 2.711 1.00 31.41 C ATOM 1125 NE1 TRP A 87 8.637 5.887 1.220 1.00 14.22 N ATOM 1126 CE2 TRP A 87 8.307 5.319 2.418 1.00 52.22 C ATOM 1127 CE3 TRP A 87 6.410 5.264 3.892 1.00 14.34 C ATOM 1128 CZ2 TRP A 87 9.048 4.498 3.260 1.00 11.02 C ATOM 1129 CZ3 TRP A 87 7.145 4.447 4.728 1.00 62.33 C ATOM 1130 CH2 TRP A 87 8.451 4.074 4.411 1.00 40.13 C ATOM 0 H TRP A 87 3.293 8.608 1.396 1.00 2.02 H new ATOM 0 HA TRP A 87 5.137 8.104 3.457 1.00 45.01 H new ATOM 0 HB2 TRP A 87 4.461 6.460 1.782 1.00 12.12 H new ATOM 0 HB3 TRP A 87 5.071 7.470 0.486 1.00 12.12 H new ATOM 0 HD1 TRP A 87 7.567 7.166 -0.171 1.00 45.30 H new ATOM 0 HE1 TRP A 87 9.534 5.783 0.746 1.00 14.22 H new ATOM 0 HE3 TRP A 87 5.402 5.553 4.149 1.00 14.34 H new ATOM 0 HZ2 TRP A 87 10.058 4.207 3.012 1.00 11.02 H new ATOM 0 HZ3 TRP A 87 6.700 4.090 5.645 1.00 62.33 H new ATOM 0 HH2 TRP A 87 9.000 3.438 5.089 1.00 40.13 H new ATOM 1141 N LEU A 88 6.161 10.037 1.023 1.00 2.31 N ATOM 1142 CA LEU A 88 7.175 10.987 0.587 1.00 34.20 C ATOM 1143 C LEU A 88 7.182 12.230 1.447 1.00 2.55 C ATOM 1144 O LEU A 88 8.193 12.918 1.577 1.00 1.05 O ATOM 1145 CB LEU A 88 6.987 11.285 -0.874 1.00 35.35 C ATOM 1146 CG LEU A 88 7.227 10.077 -1.761 1.00 2.35 C ATOM 1147 CD1 LEU A 88 6.766 10.352 -3.155 1.00 31.41 C ATOM 1148 CD2 LEU A 88 8.698 9.670 -1.741 1.00 34.10 C ATOM 0 H LEU A 88 5.391 9.933 0.363 1.00 2.31 H new ATOM 0 HA LEU A 88 8.162 10.542 0.712 1.00 34.20 H new ATOM 0 HB2 LEU A 88 5.974 11.653 -1.037 1.00 35.35 H new ATOM 0 HB3 LEU A 88 7.667 12.085 -1.167 1.00 35.35 H new ATOM 0 HG LEU A 88 6.646 9.243 -1.368 1.00 2.35 H new ATOM 0 HD11 LEU A 88 6.946 9.475 -3.777 1.00 31.41 H new ATOM 0 HD12 LEU A 88 5.700 10.579 -3.148 1.00 31.41 H new ATOM 0 HD13 LEU A 88 7.315 11.202 -3.559 1.00 31.41 H new ATOM 0 HD21 LEU A 88 8.844 8.802 -2.384 1.00 34.10 H new ATOM 0 HD22 LEU A 88 9.309 10.497 -2.103 1.00 34.10 H new ATOM 0 HD23 LEU A 88 8.992 9.420 -0.722 1.00 34.10 H new ATOM 1160 N LYS A 89 6.043 12.502 2.024 1.00 62.52 N ATOM 1161 CA LYS A 89 5.888 13.555 2.981 1.00 1.34 C ATOM 1162 C LYS A 89 6.803 13.293 4.176 1.00 64.34 C ATOM 1163 O LYS A 89 7.429 14.209 4.708 1.00 31.10 O ATOM 1164 CB LYS A 89 4.431 13.601 3.427 1.00 75.03 C ATOM 1165 CG LYS A 89 4.086 14.706 4.394 1.00 11.42 C ATOM 1166 CD LYS A 89 2.616 14.637 4.761 1.00 4.42 C ATOM 1167 CE LYS A 89 2.236 15.708 5.760 1.00 65.13 C ATOM 1168 NZ LYS A 89 2.443 17.075 5.237 1.00 63.41 N ATOM 0 H LYS A 89 5.183 11.986 1.836 1.00 62.52 H new ATOM 0 HA LYS A 89 6.159 14.513 2.537 1.00 1.34 H new ATOM 0 HB2 LYS A 89 3.801 13.704 2.543 1.00 75.03 H new ATOM 0 HB3 LYS A 89 4.179 12.646 3.888 1.00 75.03 H new ATOM 0 HG2 LYS A 89 4.698 14.618 5.292 1.00 11.42 H new ATOM 0 HG3 LYS A 89 4.312 15.674 3.948 1.00 11.42 H new ATOM 0 HD2 LYS A 89 2.011 14.748 3.861 1.00 4.42 H new ATOM 0 HD3 LYS A 89 2.391 13.655 5.177 1.00 4.42 H new ATOM 0 HE2 LYS A 89 1.189 15.585 6.038 1.00 65.13 H new ATOM 0 HE3 LYS A 89 2.825 15.578 6.668 1.00 65.13 H new ATOM 0 HZ1 LYS A 89 2.013 17.764 5.887 1.00 63.41 H new ATOM 0 HZ2 LYS A 89 3.462 17.265 5.155 1.00 63.41 H new ATOM 0 HZ3 LYS A 89 1.999 17.159 4.300 1.00 63.41 H new ATOM 1182 N THR A 90 6.882 12.038 4.588 1.00 22.15 N ATOM 1183 CA THR A 90 7.690 11.687 5.731 1.00 50.13 C ATOM 1184 C THR A 90 9.036 11.000 5.367 1.00 51.40 C ATOM 1185 O THR A 90 9.930 10.930 6.204 1.00 63.14 O ATOM 1186 CB THR A 90 6.880 10.832 6.743 1.00 74.30 C ATOM 1187 OG1 THR A 90 7.673 10.495 7.894 1.00 55.13 O ATOM 1188 CG2 THR A 90 6.322 9.564 6.105 1.00 43.42 C ATOM 0 H THR A 90 6.398 11.255 4.148 1.00 22.15 H new ATOM 0 HA THR A 90 7.962 12.631 6.203 1.00 50.13 H new ATOM 0 HB THR A 90 6.038 11.445 7.064 1.00 74.30 H new ATOM 0 HG1 THR A 90 8.624 10.588 7.675 1.00 55.13 H new ATOM 0 HG21 THR A 90 5.763 8.998 6.850 1.00 43.42 H new ATOM 0 HG22 THR A 90 5.660 9.832 5.281 1.00 43.42 H new ATOM 0 HG23 THR A 90 7.143 8.955 5.727 1.00 43.42 H new ATOM 1196 N ARG A 91 9.172 10.510 4.142 1.00 21.43 N ATOM 1197 CA ARG A 91 10.342 9.729 3.719 1.00 21.21 C ATOM 1198 C ARG A 91 10.668 10.063 2.287 1.00 1.34 C ATOM 1199 O ARG A 91 9.800 10.449 1.533 1.00 45.31 O ATOM 1200 CB ARG A 91 10.064 8.217 3.824 1.00 21.34 C ATOM 1201 CG ARG A 91 9.693 7.763 5.217 1.00 65.04 C ATOM 1202 CD ARG A 91 10.851 7.935 6.172 1.00 61.20 C ATOM 1203 NE ARG A 91 10.444 7.768 7.562 1.00 50.23 N ATOM 1204 CZ ARG A 91 10.853 8.546 8.578 1.00 41.12 C ATOM 1205 NH1 ARG A 91 11.756 9.503 8.368 1.00 13.11 N ATOM 1206 NH2 ARG A 91 10.358 8.374 9.793 1.00 52.04 N ATOM 0 H ARG A 91 8.476 10.639 3.407 1.00 21.43 H new ATOM 0 HA ARG A 91 11.178 9.979 4.373 1.00 21.21 H new ATOM 0 HB2 ARG A 91 9.257 7.957 3.139 1.00 21.34 H new ATOM 0 HB3 ARG A 91 10.948 7.670 3.497 1.00 21.34 H new ATOM 0 HG2 ARG A 91 8.836 8.335 5.573 1.00 65.04 H new ATOM 0 HG3 ARG A 91 9.390 6.716 5.193 1.00 65.04 H new ATOM 0 HD2 ARG A 91 11.629 7.210 5.933 1.00 61.20 H new ATOM 0 HD3 ARG A 91 11.287 8.925 6.039 1.00 61.20 H new ATOM 0 HE ARG A 91 9.802 7.005 7.779 1.00 50.23 H new ATOM 0 HH11 ARG A 91 12.139 9.647 7.434 1.00 13.11 H new ATOM 0 HH12 ARG A 91 12.064 10.092 9.142 1.00 13.11 H new ATOM 0 HH21 ARG A 91 9.662 7.648 9.962 1.00 52.04 H new ATOM 0 HH22 ARG A 91 10.672 8.968 10.561 1.00 52.04 H new ATOM 1220 N GLN A 92 11.903 9.914 1.910 1.00 44.42 N ATOM 1221 CA GLN A 92 12.314 10.252 0.561 1.00 55.54 C ATOM 1222 C GLN A 92 12.881 9.087 -0.217 1.00 43.51 C ATOM 1223 O GLN A 92 13.435 9.253 -1.310 1.00 32.21 O ATOM 1224 CB GLN A 92 13.226 11.445 0.578 1.00 43.42 C ATOM 1225 CG GLN A 92 12.464 12.735 0.810 1.00 61.33 C ATOM 1226 CD GLN A 92 11.576 13.093 -0.371 1.00 13.41 C ATOM 1227 OE1 GLN A 92 11.900 12.792 -1.532 1.00 44.53 O ATOM 1228 NE2 GLN A 92 10.456 13.721 -0.098 1.00 73.15 N ATOM 0 H GLN A 92 12.650 9.562 2.509 1.00 44.42 H new ATOM 0 HA GLN A 92 11.413 10.522 0.011 1.00 55.54 H new ATOM 0 HB2 GLN A 92 13.974 11.319 1.361 1.00 43.42 H new ATOM 0 HB3 GLN A 92 13.763 11.505 -0.369 1.00 43.42 H new ATOM 0 HG2 GLN A 92 11.852 12.638 1.707 1.00 61.33 H new ATOM 0 HG3 GLN A 92 13.170 13.545 0.991 1.00 61.33 H new ATOM 0 HE21 GLN A 92 10.223 13.952 0.868 1.00 73.15 H new ATOM 0 HE22 GLN A 92 9.819 13.978 -0.852 1.00 73.15 H new ATOM 1237 N VAL A 93 12.709 7.917 0.320 1.00 53.44 N ATOM 1238 CA VAL A 93 13.145 6.695 -0.333 1.00 23.32 C ATOM 1239 C VAL A 93 11.999 5.711 -0.357 1.00 3.11 C ATOM 1240 O VAL A 93 11.098 5.822 0.450 1.00 62.13 O ATOM 1241 CB VAL A 93 14.332 6.046 0.413 1.00 10.22 C ATOM 1242 CG1 VAL A 93 15.627 6.777 0.107 1.00 35.13 C ATOM 1243 CG2 VAL A 93 14.062 6.066 1.905 1.00 11.44 C ATOM 0 H VAL A 93 12.262 7.770 1.225 1.00 53.44 H new ATOM 0 HA VAL A 93 13.465 6.949 -1.344 1.00 23.32 H new ATOM 0 HB VAL A 93 14.437 5.015 0.075 1.00 10.22 H new ATOM 0 HG11 VAL A 93 16.448 6.302 0.643 1.00 35.13 H new ATOM 0 HG12 VAL A 93 15.823 6.738 -0.965 1.00 35.13 H new ATOM 0 HG13 VAL A 93 15.541 7.817 0.422 1.00 35.13 H new ATOM 0 HG21 VAL A 93 14.899 5.608 2.432 1.00 11.44 H new ATOM 0 HG22 VAL A 93 13.942 7.097 2.239 1.00 11.44 H new ATOM 0 HG23 VAL A 93 13.150 5.508 2.117 1.00 11.44 H new ATOM 1253 N CYS A 94 12.030 4.765 -1.288 1.00 70.41 N ATOM 1254 CA CYS A 94 11.007 3.736 -1.389 1.00 31.45 C ATOM 1255 C CYS A 94 10.865 2.979 -0.076 1.00 41.25 C ATOM 1256 O CYS A 94 11.861 2.726 0.608 1.00 50.20 O ATOM 1257 CB CYS A 94 11.385 2.724 -2.451 1.00 54.44 C ATOM 1258 SG CYS A 94 11.540 3.360 -4.140 1.00 71.52 S ATOM 0 H CYS A 94 12.764 4.691 -1.992 1.00 70.41 H new ATOM 0 HA CYS A 94 10.071 4.235 -1.640 1.00 31.45 H new ATOM 0 HB2 CYS A 94 12.334 2.268 -2.168 1.00 54.44 H new ATOM 0 HB3 CYS A 94 10.637 1.931 -2.450 1.00 54.44 H new ATOM 1263 N PRO A 95 9.630 2.600 0.285 1.00 34.00 N ATOM 1264 CA PRO A 95 9.377 1.777 1.481 1.00 50.51 C ATOM 1265 C PRO A 95 10.069 0.431 1.334 1.00 1.03 C ATOM 1266 O PRO A 95 10.550 -0.169 2.297 1.00 22.23 O ATOM 1267 CB PRO A 95 7.863 1.551 1.435 1.00 30.25 C ATOM 1268 CG PRO A 95 7.323 2.640 0.573 1.00 70.43 C ATOM 1269 CD PRO A 95 8.387 2.937 -0.434 1.00 44.42 C ATOM 0 HA PRO A 95 9.732 2.242 2.401 1.00 50.51 H new ATOM 0 HB2 PRO A 95 7.625 0.570 1.023 1.00 30.25 H new ATOM 0 HB3 PRO A 95 7.430 1.591 2.434 1.00 30.25 H new ATOM 0 HG2 PRO A 95 6.400 2.329 0.084 1.00 70.43 H new ATOM 0 HG3 PRO A 95 7.088 3.525 1.164 1.00 70.43 H new ATOM 0 HD2 PRO A 95 8.267 2.337 -1.336 1.00 44.42 H new ATOM 0 HD3 PRO A 95 8.370 3.982 -0.742 1.00 44.42 H new ATOM 1277 N LEU A 96 10.116 -0.017 0.096 1.00 12.12 N ATOM 1278 CA LEU A 96 10.589 -1.339 -0.230 1.00 74.25 C ATOM 1279 C LEU A 96 12.047 -1.270 -0.647 1.00 70.10 C ATOM 1280 O LEU A 96 12.897 -1.935 -0.065 1.00 55.44 O ATOM 1281 CB LEU A 96 9.755 -1.891 -1.390 1.00 3.23 C ATOM 1282 CG LEU A 96 8.234 -1.854 -1.219 1.00 55.23 C ATOM 1283 CD1 LEU A 96 7.556 -2.409 -2.459 1.00 33.53 C ATOM 1284 CD2 LEU A 96 7.794 -2.611 0.023 1.00 13.45 C ATOM 0 H LEU A 96 9.825 0.531 -0.713 1.00 12.12 H new ATOM 0 HA LEU A 96 10.494 -1.989 0.640 1.00 74.25 H new ATOM 0 HB2 LEU A 96 10.010 -1.331 -2.290 1.00 3.23 H new ATOM 0 HB3 LEU A 96 10.053 -2.925 -1.562 1.00 3.23 H new ATOM 0 HG LEU A 96 7.933 -0.815 -1.089 1.00 55.23 H new ATOM 0 HD11 LEU A 96 6.474 -2.378 -2.327 1.00 33.53 H new ATOM 0 HD12 LEU A 96 7.833 -1.808 -3.325 1.00 33.53 H new ATOM 0 HD13 LEU A 96 7.873 -3.440 -2.616 1.00 33.53 H new ATOM 0 HD21 LEU A 96 6.709 -2.564 0.113 1.00 13.45 H new ATOM 0 HD22 LEU A 96 8.107 -3.652 -0.056 1.00 13.45 H new ATOM 0 HD23 LEU A 96 8.251 -2.161 0.904 1.00 13.45 H new ATOM 1296 N ASP A 97 12.325 -0.434 -1.651 1.00 62.04 N ATOM 1297 CA ASP A 97 13.673 -0.317 -2.242 1.00 74.45 C ATOM 1298 C ASP A 97 14.657 0.289 -1.269 1.00 33.25 C ATOM 1299 O ASP A 97 15.824 -0.076 -1.258 1.00 42.30 O ATOM 1300 CB ASP A 97 13.679 0.548 -3.516 1.00 45.14 C ATOM 1301 CG ASP A 97 13.330 -0.157 -4.793 1.00 72.25 C ATOM 1302 OD1 ASP A 97 13.439 -1.380 -4.874 1.00 21.14 O ATOM 1303 OD2 ASP A 97 12.885 0.543 -5.739 1.00 70.22 O ATOM 0 H ASP A 97 11.632 0.180 -2.079 1.00 62.04 H new ATOM 0 HA ASP A 97 13.970 -1.335 -2.492 1.00 74.45 H new ATOM 0 HB2 ASP A 97 12.978 1.371 -3.376 1.00 45.14 H new ATOM 0 HB3 ASP A 97 14.670 0.989 -3.627 1.00 45.14 H new ATOM 1308 N ASN A 98 14.167 1.239 -0.466 1.00 35.04 N ATOM 1309 CA ASN A 98 15.026 2.130 0.340 1.00 30.41 C ATOM 1310 C ASN A 98 15.955 2.890 -0.609 1.00 11.25 C ATOM 1311 O ASN A 98 17.114 3.183 -0.308 1.00 72.21 O ATOM 1312 CB ASN A 98 15.827 1.349 1.397 1.00 11.31 C ATOM 1313 CG ASN A 98 16.549 2.256 2.387 1.00 50.22 C ATOM 1314 OD1 ASN A 98 16.082 3.345 2.707 1.00 4.53 O ATOM 1315 ND2 ASN A 98 17.697 1.814 2.868 1.00 24.22 N ATOM 0 H ASN A 98 13.169 1.416 -0.353 1.00 35.04 H new ATOM 0 HA ASN A 98 14.400 2.834 0.889 1.00 30.41 H new ATOM 0 HB2 ASN A 98 15.152 0.690 1.942 1.00 11.31 H new ATOM 0 HB3 ASN A 98 16.557 0.714 0.895 1.00 11.31 H new ATOM 0 HD21 ASN A 98 18.226 2.383 3.528 1.00 24.22 H new ATOM 0 HD22 ASN A 98 18.054 0.903 2.579 1.00 24.22 H new ATOM 1322 N ARG A 99 15.410 3.225 -1.764 1.00 42.13 N ATOM 1323 CA ARG A 99 16.116 3.952 -2.800 1.00 44.02 C ATOM 1324 C ARG A 99 15.332 5.193 -3.084 1.00 52.14 C ATOM 1325 O ARG A 99 14.141 5.221 -2.805 1.00 11.41 O ATOM 1326 CB ARG A 99 16.209 3.119 -4.077 1.00 74.13 C ATOM 1327 CG ARG A 99 16.980 1.830 -3.927 1.00 21.34 C ATOM 1328 CD ARG A 99 18.455 2.084 -3.669 1.00 61.45 C ATOM 1329 NE ARG A 99 19.192 0.842 -3.450 1.00 34.35 N ATOM 1330 CZ ARG A 99 19.883 0.544 -2.351 1.00 2.50 C ATOM 1331 NH1 ARG A 99 19.993 1.434 -1.364 1.00 44.24 N ATOM 1332 NH2 ARG A 99 20.486 -0.636 -2.250 1.00 34.52 N ATOM 0 H ARG A 99 14.448 2.995 -2.012 1.00 42.13 H new ATOM 0 HA ARG A 99 17.128 4.183 -2.469 1.00 44.02 H new ATOM 0 HB2 ARG A 99 15.200 2.887 -4.419 1.00 74.13 H new ATOM 0 HB3 ARG A 99 16.679 3.721 -4.855 1.00 74.13 H new ATOM 0 HG2 ARG A 99 16.562 1.249 -3.105 1.00 21.34 H new ATOM 0 HG3 ARG A 99 16.867 1.231 -4.831 1.00 21.34 H new ATOM 0 HD2 ARG A 99 18.885 2.617 -4.517 1.00 61.45 H new ATOM 0 HD3 ARG A 99 18.565 2.730 -2.798 1.00 61.45 H new ATOM 0 HE ARG A 99 19.176 0.148 -4.198 1.00 34.35 H new ATOM 0 HH11 ARG A 99 19.547 2.347 -1.449 1.00 44.24 H new ATOM 0 HH12 ARG A 99 20.523 1.201 -0.524 1.00 44.24 H new ATOM 0 HH21 ARG A 99 20.419 -1.310 -3.013 1.00 34.52 H new ATOM 0 HH22 ARG A 99 21.016 -0.868 -1.410 1.00 34.52 H new ATOM 1346 N GLU A 100 15.975 6.201 -3.614 1.00 51.15 N ATOM 1347 CA GLU A 100 15.324 7.478 -3.849 1.00 32.21 C ATOM 1348 C GLU A 100 14.122 7.280 -4.770 1.00 24.33 C ATOM 1349 O GLU A 100 14.263 6.818 -5.916 1.00 52.10 O ATOM 1350 CB GLU A 100 16.322 8.448 -4.480 1.00 23.43 C ATOM 1351 CG GLU A 100 15.811 9.867 -4.655 1.00 70.34 C ATOM 1352 CD GLU A 100 16.845 10.770 -5.285 1.00 0.12 C ATOM 1353 OE1 GLU A 100 17.994 10.827 -4.778 1.00 73.04 O ATOM 1354 OE2 GLU A 100 16.532 11.432 -6.292 1.00 53.42 O ATOM 0 H GLU A 100 16.955 6.168 -3.895 1.00 51.15 H new ATOM 0 HA GLU A 100 14.976 7.892 -2.903 1.00 32.21 H new ATOM 0 HB2 GLU A 100 17.220 8.474 -3.863 1.00 23.43 H new ATOM 0 HB3 GLU A 100 16.616 8.060 -5.455 1.00 23.43 H new ATOM 0 HG2 GLU A 100 14.915 9.855 -5.275 1.00 70.34 H new ATOM 0 HG3 GLU A 100 15.522 10.270 -3.684 1.00 70.34 H new ATOM 1361 N TRP A 101 12.943 7.620 -4.264 1.00 21.35 N ATOM 1362 CA TRP A 101 11.725 7.397 -5.002 1.00 64.20 C ATOM 1363 C TRP A 101 11.553 8.430 -6.105 1.00 25.11 C ATOM 1364 O TRP A 101 11.782 9.634 -5.896 1.00 43.01 O ATOM 1365 CB TRP A 101 10.503 7.399 -4.062 1.00 42.20 C ATOM 1366 CG TRP A 101 9.209 7.531 -4.804 1.00 31.05 C ATOM 1367 CD1 TRP A 101 8.591 8.687 -5.152 1.00 70.51 C ATOM 1368 CD2 TRP A 101 8.395 6.481 -5.310 1.00 41.32 C ATOM 1369 NE1 TRP A 101 7.447 8.423 -5.840 1.00 62.51 N ATOM 1370 CE2 TRP A 101 7.299 7.081 -5.951 1.00 72.10 C ATOM 1371 CE3 TRP A 101 8.481 5.100 -5.284 1.00 62.32 C ATOM 1372 CZ2 TRP A 101 6.297 6.347 -6.565 1.00 44.12 C ATOM 1373 CZ3 TRP A 101 7.484 4.366 -5.891 1.00 51.24 C ATOM 1374 CH2 TRP A 101 6.406 4.997 -6.526 1.00 2.41 C ATOM 0 H TRP A 101 12.814 8.049 -3.348 1.00 21.35 H new ATOM 0 HA TRP A 101 11.796 6.414 -5.468 1.00 64.20 H new ATOM 0 HB2 TRP A 101 10.493 6.476 -3.482 1.00 42.20 H new ATOM 0 HB3 TRP A 101 10.596 8.221 -3.352 1.00 42.20 H new ATOM 0 HD1 TRP A 101 8.955 9.676 -4.917 1.00 70.51 H new ATOM 0 HE1 TRP A 101 6.805 9.123 -6.212 1.00 62.51 H new ATOM 0 HE3 TRP A 101 9.311 4.608 -4.799 1.00 62.32 H new ATOM 0 HZ2 TRP A 101 5.464 6.831 -7.054 1.00 44.12 H new ATOM 0 HZ3 TRP A 101 7.535 3.287 -5.877 1.00 51.24 H new ATOM 0 HH2 TRP A 101 5.644 4.393 -6.996 1.00 2.41 H new ATOM 1385 N GLU A 102 11.144 7.957 -7.273 1.00 1.21 N ATOM 1386 CA GLU A 102 10.867 8.810 -8.406 1.00 54.12 C ATOM 1387 C GLU A 102 9.566 8.372 -9.075 1.00 24.24 C ATOM 1388 O GLU A 102 9.298 7.165 -9.204 1.00 1.34 O ATOM 1389 CB GLU A 102 12.036 8.758 -9.388 1.00 21.41 C ATOM 1390 CG GLU A 102 13.312 9.361 -8.826 1.00 2.43 C ATOM 1391 CD GLU A 102 14.474 9.277 -9.766 1.00 21.22 C ATOM 1392 OE1 GLU A 102 14.892 8.153 -10.105 1.00 23.34 O ATOM 1393 OE2 GLU A 102 15.010 10.342 -10.145 1.00 14.55 O ATOM 0 H GLU A 102 10.996 6.965 -7.456 1.00 1.21 H new ATOM 0 HA GLU A 102 10.748 9.840 -8.070 1.00 54.12 H new ATOM 0 HB2 GLU A 102 12.223 7.721 -9.667 1.00 21.41 H new ATOM 0 HB3 GLU A 102 11.761 9.288 -10.300 1.00 21.41 H new ATOM 0 HG2 GLU A 102 13.131 10.406 -8.576 1.00 2.43 H new ATOM 0 HG3 GLU A 102 13.568 8.851 -7.897 1.00 2.43 H new ATOM 1400 N PHE A 103 8.770 9.334 -9.513 1.00 51.42 N ATOM 1401 CA PHE A 103 7.482 9.035 -10.114 1.00 64.52 C ATOM 1402 C PHE A 103 7.630 8.800 -11.595 1.00 34.51 C ATOM 1403 O PHE A 103 8.082 9.678 -12.338 1.00 4.30 O ATOM 1404 CB PHE A 103 6.485 10.191 -9.915 1.00 2.43 C ATOM 1405 CG PHE A 103 5.958 10.376 -8.531 1.00 54.45 C ATOM 1406 CD1 PHE A 103 4.907 9.617 -8.079 1.00 63.52 C ATOM 1407 CD2 PHE A 103 6.501 11.323 -7.694 1.00 34.34 C ATOM 1408 CE1 PHE A 103 4.397 9.788 -6.809 1.00 54.42 C ATOM 1409 CE2 PHE A 103 6.000 11.507 -6.420 1.00 32.54 C ATOM 1410 CZ PHE A 103 4.944 10.739 -5.978 1.00 75.34 C ATOM 0 H PHE A 103 8.994 10.328 -9.463 1.00 51.42 H new ATOM 0 HA PHE A 103 7.104 8.139 -9.622 1.00 64.52 H new ATOM 0 HB2 PHE A 103 6.969 11.118 -10.224 1.00 2.43 H new ATOM 0 HB3 PHE A 103 5.640 10.034 -10.585 1.00 2.43 H new ATOM 0 HD1 PHE A 103 4.472 8.873 -8.730 1.00 63.52 H new ATOM 0 HD2 PHE A 103 7.327 11.929 -8.036 1.00 34.34 H new ATOM 0 HE1 PHE A 103 3.573 9.179 -6.468 1.00 54.42 H new ATOM 0 HE2 PHE A 103 6.435 12.252 -5.771 1.00 32.54 H new ATOM 0 HZ PHE A 103 4.548 10.883 -4.984 1.00 75.34 H new ATOM 1420 N GLN A 104 7.273 7.610 -12.024 1.00 33.25 N ATOM 1421 CA GLN A 104 7.206 7.305 -13.439 1.00 40.22 C ATOM 1422 C GLN A 104 5.956 7.957 -14.014 1.00 43.44 C ATOM 1423 O GLN A 104 5.973 8.552 -15.096 1.00 22.10 O ATOM 1424 CB GLN A 104 7.165 5.791 -13.650 1.00 72.32 C ATOM 1425 CG GLN A 104 7.214 5.375 -15.103 1.00 33.24 C ATOM 1426 CD GLN A 104 8.512 5.774 -15.762 1.00 32.32 C ATOM 1427 OE1 GLN A 104 9.507 5.069 -15.663 1.00 61.13 O ATOM 1428 NE2 GLN A 104 8.508 6.906 -16.433 1.00 13.42 N ATOM 0 H GLN A 104 7.023 6.833 -11.412 1.00 33.25 H new ATOM 0 HA GLN A 104 8.089 7.692 -13.947 1.00 40.22 H new ATOM 0 HB2 GLN A 104 8.005 5.337 -13.124 1.00 72.32 H new ATOM 0 HB3 GLN A 104 6.255 5.395 -13.199 1.00 72.32 H new ATOM 0 HG2 GLN A 104 7.088 4.295 -15.175 1.00 33.24 H new ATOM 0 HG3 GLN A 104 6.381 5.830 -15.639 1.00 33.24 H new ATOM 0 HE21 GLN A 104 7.655 7.462 -16.489 1.00 13.42 H new ATOM 0 HE22 GLN A 104 9.358 7.227 -16.897 1.00 13.42 H new ATOM 1437 N LYS A 105 4.878 7.833 -13.258 1.00 72.13 N ATOM 1438 CA LYS A 105 3.596 8.434 -13.555 1.00 1.34 C ATOM 1439 C LYS A 105 2.927 8.795 -12.235 1.00 65.24 C ATOM 1440 O LYS A 105 2.693 7.919 -11.411 1.00 24.45 O ATOM 1441 CB LYS A 105 2.708 7.430 -14.291 1.00 61.55 C ATOM 1442 CG LYS A 105 1.312 7.952 -14.596 1.00 51.13 C ATOM 1443 CD LYS A 105 0.461 6.897 -15.273 1.00 34.31 C ATOM 1444 CE LYS A 105 -0.923 7.424 -15.590 1.00 21.23 C ATOM 1445 NZ LYS A 105 -1.779 6.384 -16.209 1.00 42.21 N ATOM 0 H LYS A 105 4.875 7.293 -12.393 1.00 72.13 H new ATOM 0 HA LYS A 105 3.737 9.316 -14.179 1.00 1.34 H new ATOM 0 HB2 LYS A 105 3.192 7.148 -15.226 1.00 61.55 H new ATOM 0 HB3 LYS A 105 2.624 6.525 -13.690 1.00 61.55 H new ATOM 0 HG2 LYS A 105 0.831 8.270 -13.671 1.00 51.13 H new ATOM 0 HG3 LYS A 105 1.383 8.831 -15.237 1.00 51.13 H new ATOM 0 HD2 LYS A 105 0.947 6.570 -16.192 1.00 34.31 H new ATOM 0 HD3 LYS A 105 0.380 6.023 -14.627 1.00 34.31 H new ATOM 0 HE2 LYS A 105 -1.393 7.785 -14.675 1.00 21.23 H new ATOM 0 HE3 LYS A 105 -0.842 8.277 -16.264 1.00 21.23 H new ATOM 0 HZ1 LYS A 105 -2.718 6.783 -16.411 1.00 42.21 H new ATOM 0 HZ2 LYS A 105 -1.343 6.058 -17.095 1.00 42.21 H new ATOM 0 HZ3 LYS A 105 -1.877 5.581 -15.555 1.00 42.21 H new ATOM 1459 N TYR A 106 2.638 10.059 -12.030 1.00 0.33 N ATOM 1460 CA TYR A 106 1.943 10.480 -10.812 1.00 63.21 C ATOM 1461 C TYR A 106 0.431 10.453 -11.031 1.00 11.43 C ATOM 1462 O TYR A 106 -0.350 10.509 -10.083 1.00 50.31 O ATOM 1463 CB TYR A 106 2.389 11.898 -10.402 1.00 62.54 C ATOM 1464 CG TYR A 106 1.872 13.009 -11.303 1.00 42.24 C ATOM 1465 CD1 TYR A 106 2.487 13.298 -12.509 1.00 20.21 C ATOM 1466 CD2 TYR A 106 0.764 13.765 -10.937 1.00 14.04 C ATOM 1467 CE1 TYR A 106 2.009 14.308 -13.324 1.00 44.01 C ATOM 1468 CE2 TYR A 106 0.285 14.774 -11.744 1.00 0.31 C ATOM 1469 CZ TYR A 106 0.907 15.037 -12.938 1.00 42.44 C ATOM 1470 OH TYR A 106 0.427 16.040 -13.753 1.00 32.44 O ATOM 0 H TYR A 106 2.866 10.815 -12.676 1.00 0.33 H new ATOM 0 HA TYR A 106 2.198 9.786 -10.011 1.00 63.21 H new ATOM 0 HB2 TYR A 106 2.054 12.089 -9.382 1.00 62.54 H new ATOM 0 HB3 TYR A 106 3.478 11.933 -10.392 1.00 62.54 H new ATOM 0 HD1 TYR A 106 3.351 12.728 -12.817 1.00 20.21 H new ATOM 0 HD2 TYR A 106 0.268 13.557 -10.000 1.00 14.04 H new ATOM 0 HE1 TYR A 106 2.499 14.524 -14.262 1.00 44.01 H new ATOM 0 HE2 TYR A 106 -0.574 15.353 -11.439 1.00 0.31 H new ATOM 0 HH TYR A 106 -0.126 15.649 -14.461 1.00 32.44 H new ATOM 1480 N GLY A 107 0.046 10.379 -12.286 1.00 73.13 N ATOM 1481 CA GLY A 107 -1.335 10.484 -12.688 1.00 74.52 C ATOM 1482 C GLY A 107 -1.388 11.129 -14.048 1.00 50.34 C ATOM 1483 O GLY A 107 -0.450 10.962 -14.832 1.00 42.21 O ATOM 0 H GLY A 107 0.692 10.243 -13.063 1.00 73.13 H new ATOM 0 HA2 GLY A 107 -1.797 9.497 -12.718 1.00 74.52 H new ATOM 0 HA3 GLY A 107 -1.896 11.077 -11.965 1.00 74.52 H new ATOM 1487 N HIS A 108 -2.449 11.839 -14.361 1.00 51.33 N ATOM 1488 CA HIS A 108 -2.466 12.616 -15.595 1.00 4.15 C ATOM 1489 C HIS A 108 -2.138 14.084 -15.326 1.00 2.41 C ATOM 1490 O HIS A 108 -0.968 14.472 -15.528 1.00 11.22 O ATOM 1491 CB HIS A 108 -3.767 12.429 -16.410 1.00 2.24 C ATOM 1492 CG HIS A 108 -5.029 12.699 -15.662 1.00 24.33 C ATOM 1493 ND1 HIS A 108 -5.597 11.775 -14.814 1.00 22.32 N ATOM 1494 CD2 HIS A 108 -5.834 13.789 -15.622 1.00 64.33 C ATOM 1495 CE1 HIS A 108 -6.688 12.279 -14.284 1.00 3.42 C ATOM 1496 NE2 HIS A 108 -6.859 13.498 -14.756 1.00 45.14 N ATOM 1497 OXT HIS A 108 -3.033 14.845 -14.887 1.00 2.41 O ATOM 0 H HIS A 108 -3.297 11.899 -13.797 1.00 51.33 H new ATOM 0 HA HIS A 108 -1.675 12.221 -16.232 1.00 4.15 H new ATOM 0 HB2 HIS A 108 -3.730 13.087 -17.279 1.00 2.24 H new ATOM 0 HB3 HIS A 108 -3.798 11.406 -16.786 1.00 2.24 H new ATOM 0 HD2 HIS A 108 -5.695 14.711 -16.167 1.00 64.33 H new ATOM 0 HE1 HIS A 108 -7.336 11.779 -13.580 1.00 3.42 H new ATOM 0 HE2 HIS A 108 -7.628 14.124 -14.517 1.00 45.14 H new TER 1505 HIS A 108 HETATM 1506 ZN ZN A 109 -2.467 2.987 -0.662 1.00 34.14 ZN HETATM 1507 ZN ZN A 110 -6.663 7.393 -0.878 1.00 74.21 ZN HETATM 1508 ZN ZN A 111 11.554 1.838 -5.773 1.00 43.31 ZN