USER MOD reduce.3.24.130724 H: found=0, std=0, add=276, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 272 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 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 HIS : no HD1:sc= 0 X(o=0,f=-0.014) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 30:sc= 0.235 USER MOD Single : A 26 HIS : no HD1:sc= -12.3! C(o=-12!,f=-15!) USER MOD Single : A 29 SER OG : rot -29:sc= 0.17 USER MOD Single : A 31 SER OG : rot 180:sc= 0 USER MOD Single : A 32 THR OG1 : rot 36:sc= 0.949 USER MOD Single : A 33 GLN : amide:sc= -0.482 X(o=-0.48,f=0) USER MOD Single : A 35 GLN : amide:sc= 0 K(o=0,f=-1.2) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -8.981 -0.563 -9.020 1.00 0.00 N ATOM 2 CA GLY A 1 -9.170 -1.890 -8.463 1.00 0.00 C ATOM 3 C GLY A 1 -7.881 -2.484 -7.932 1.00 0.00 C ATOM 4 O GLY A 1 -7.372 -2.055 -6.896 1.00 0.00 O ATOM 0 H1 GLY A 1 -9.891 -0.200 -9.369 1.00 0.00 H new ATOM 0 H2 GLY A 1 -8.614 0.074 -8.284 1.00 0.00 H new ATOM 0 H3 GLY A 1 -8.302 -0.610 -9.806 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -9.903 -1.842 -7.658 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -9.581 -2.547 -9.229 1.00 0.00 H new ATOM 8 N SER A 2 -7.352 -3.477 -8.640 1.00 0.00 N ATOM 9 CA SER A 2 -6.118 -4.136 -8.229 1.00 0.00 C ATOM 10 C SER A 2 -5.283 -4.530 -9.444 1.00 0.00 C ATOM 11 O SER A 2 -5.693 -5.368 -10.246 1.00 0.00 O ATOM 12 CB SER A 2 -6.430 -5.373 -7.387 1.00 0.00 C ATOM 13 OG SER A 2 -5.242 -6.048 -7.011 1.00 0.00 O ATOM 0 H SER A 2 -7.759 -3.843 -9.501 1.00 0.00 H new ATOM 0 HA SER A 2 -5.543 -3.433 -7.627 1.00 0.00 H new ATOM 0 HB2 SER A 2 -6.983 -5.079 -6.495 1.00 0.00 H new ATOM 0 HB3 SER A 2 -7.072 -6.049 -7.952 1.00 0.00 H new ATOM 0 HG SER A 2 -5.469 -6.834 -6.472 1.00 0.00 H new ATOM 19 N SER A 3 -4.109 -3.920 -9.571 1.00 0.00 N ATOM 20 CA SER A 3 -3.217 -4.204 -10.689 1.00 0.00 C ATOM 21 C SER A 3 -2.572 -5.578 -10.534 1.00 0.00 C ATOM 22 O SER A 3 -2.742 -6.456 -11.378 1.00 0.00 O ATOM 23 CB SER A 3 -2.135 -3.128 -10.793 1.00 0.00 C ATOM 24 OG SER A 3 -2.675 -1.904 -11.258 1.00 0.00 O ATOM 0 H SER A 3 -3.753 -3.226 -8.914 1.00 0.00 H new ATOM 0 HA SER A 3 -3.810 -4.201 -11.604 1.00 0.00 H new ATOM 0 HB2 SER A 3 -1.673 -2.978 -9.817 1.00 0.00 H new ATOM 0 HB3 SER A 3 -1.349 -3.463 -11.470 1.00 0.00 H new ATOM 0 HG SER A 3 -1.963 -1.233 -11.314 1.00 0.00 H new ATOM 30 N GLY A 4 -1.827 -5.755 -9.447 1.00 0.00 N ATOM 31 CA GLY A 4 -1.166 -7.023 -9.198 1.00 0.00 C ATOM 32 C GLY A 4 0.181 -7.119 -9.887 1.00 0.00 C ATOM 33 O GLY A 4 0.431 -8.054 -10.647 1.00 0.00 O ATOM 0 H GLY A 4 -1.669 -5.043 -8.734 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.032 -7.155 -8.124 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.805 -7.836 -9.541 1.00 0.00 H new ATOM 37 N SER A 5 1.050 -6.149 -9.622 1.00 0.00 N ATOM 38 CA SER A 5 2.376 -6.125 -10.226 1.00 0.00 C ATOM 39 C SER A 5 3.366 -6.936 -9.395 1.00 0.00 C ATOM 40 O SER A 5 3.140 -7.187 -8.211 1.00 0.00 O ATOM 41 CB SER A 5 2.871 -4.684 -10.366 1.00 0.00 C ATOM 42 OG SER A 5 2.068 -3.957 -11.280 1.00 0.00 O ATOM 0 H SER A 5 0.859 -5.369 -8.993 1.00 0.00 H new ATOM 0 HA SER A 5 2.305 -6.575 -11.216 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.854 -4.194 -9.392 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.907 -4.683 -10.706 1.00 0.00 H new ATOM 0 HG SER A 5 2.403 -3.039 -11.351 1.00 0.00 H new ATOM 48 N SER A 6 4.465 -7.341 -10.024 1.00 0.00 N ATOM 49 CA SER A 6 5.489 -8.127 -9.345 1.00 0.00 C ATOM 50 C SER A 6 6.333 -7.244 -8.432 1.00 0.00 C ATOM 51 O SER A 6 6.495 -7.532 -7.247 1.00 0.00 O ATOM 52 CB SER A 6 6.385 -8.828 -10.367 1.00 0.00 C ATOM 53 OG SER A 6 7.481 -9.463 -9.734 1.00 0.00 O ATOM 0 H SER A 6 4.669 -7.138 -11.003 1.00 0.00 H new ATOM 0 HA SER A 6 4.990 -8.880 -8.734 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.803 -9.566 -10.920 1.00 0.00 H new ATOM 0 HB3 SER A 6 6.751 -8.102 -11.093 1.00 0.00 H new ATOM 0 HG SER A 6 8.037 -9.905 -10.409 1.00 0.00 H new ATOM 59 N GLY A 7 6.872 -6.166 -8.994 1.00 0.00 N ATOM 60 CA GLY A 7 7.695 -5.256 -8.218 1.00 0.00 C ATOM 61 C GLY A 7 7.028 -4.833 -6.925 1.00 0.00 C ATOM 62 O GLY A 7 7.327 -5.368 -5.858 1.00 0.00 O ATOM 0 H GLY A 7 6.753 -5.907 -9.973 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.648 -5.735 -7.992 1.00 0.00 H new ATOM 0 HA3 GLY A 7 7.917 -4.372 -8.815 1.00 0.00 H new ATOM 66 N GLY A 8 6.121 -3.865 -7.017 1.00 0.00 N ATOM 67 CA GLY A 8 5.425 -3.385 -5.838 1.00 0.00 C ATOM 68 C GLY A 8 6.244 -2.379 -5.052 1.00 0.00 C ATOM 69 O GLY A 8 6.710 -1.380 -5.601 1.00 0.00 O ATOM 0 H GLY A 8 5.856 -3.405 -7.888 1.00 0.00 H new ATOM 0 HA2 GLY A 8 4.482 -2.927 -6.137 1.00 0.00 H new ATOM 0 HA3 GLY A 8 5.179 -4.230 -5.195 1.00 0.00 H new ATOM 73 N LEU A 9 6.419 -2.643 -3.761 1.00 0.00 N ATOM 74 CA LEU A 9 7.186 -1.753 -2.896 1.00 0.00 C ATOM 75 C LEU A 9 8.347 -2.496 -2.243 1.00 0.00 C ATOM 76 O LEU A 9 8.236 -3.662 -1.866 1.00 0.00 O ATOM 77 CB LEU A 9 6.281 -1.151 -1.820 1.00 0.00 C ATOM 78 CG LEU A 9 4.924 -0.631 -2.297 1.00 0.00 C ATOM 79 CD1 LEU A 9 4.105 -0.120 -1.122 1.00 0.00 C ATOM 80 CD2 LEU A 9 5.108 0.462 -3.339 1.00 0.00 C ATOM 0 H LEU A 9 6.040 -3.465 -3.291 1.00 0.00 H new ATOM 0 HA LEU A 9 7.593 -0.950 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 9 6.109 -1.907 -1.054 1.00 0.00 H new ATOM 0 HB3 LEU A 9 6.815 -0.329 -1.343 1.00 0.00 H new ATOM 0 HG LEU A 9 4.382 -1.456 -2.758 1.00 0.00 H new ATOM 0 HD11 LEU A 9 3.143 0.246 -1.481 1.00 0.00 H new ATOM 0 HD12 LEU A 9 3.943 -0.931 -0.412 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.641 0.692 -0.630 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.132 0.820 -3.667 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.670 1.288 -2.904 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.654 0.062 -4.194 1.00 0.00 H new ATOM 92 N PRO A 10 9.488 -1.805 -2.103 1.00 0.00 N ATOM 93 CA PRO A 10 10.691 -2.378 -1.492 1.00 0.00 C ATOM 94 C PRO A 10 10.529 -2.604 0.007 1.00 0.00 C ATOM 95 O PRO A 10 9.579 -2.130 0.631 1.00 0.00 O ATOM 96 CB PRO A 10 11.764 -1.320 -1.761 1.00 0.00 C ATOM 97 CG PRO A 10 11.010 -0.043 -1.905 1.00 0.00 C ATOM 98 CD PRO A 10 9.692 -0.410 -2.529 1.00 0.00 C ATOM 0 HA PRO A 10 10.928 -3.359 -1.903 1.00 0.00 H new ATOM 0 HB2 PRO A 10 12.481 -1.266 -0.942 1.00 0.00 H new ATOM 0 HB3 PRO A 10 12.329 -1.550 -2.664 1.00 0.00 H new ATOM 0 HG2 PRO A 10 10.864 0.435 -0.937 1.00 0.00 H new ATOM 0 HG3 PRO A 10 11.555 0.664 -2.531 1.00 0.00 H new ATOM 0 HD2 PRO A 10 8.888 0.238 -2.180 1.00 0.00 H new ATOM 0 HD3 PRO A 10 9.724 -0.322 -3.615 1.00 0.00 H new ATOM 106 N PRO A 11 11.477 -3.344 0.601 1.00 0.00 N ATOM 107 CA PRO A 11 11.461 -3.648 2.035 1.00 0.00 C ATOM 108 C PRO A 11 11.746 -2.419 2.891 1.00 0.00 C ATOM 109 O PRO A 11 12.879 -1.946 2.957 1.00 0.00 O ATOM 110 CB PRO A 11 12.580 -4.681 2.191 1.00 0.00 C ATOM 111 CG PRO A 11 13.504 -4.413 1.053 1.00 0.00 C ATOM 112 CD PRO A 11 12.637 -3.941 -0.082 1.00 0.00 C ATOM 0 HA PRO A 11 10.485 -4.004 2.366 1.00 0.00 H new ATOM 0 HB2 PRO A 11 13.089 -4.572 3.149 1.00 0.00 H new ATOM 0 HB3 PRO A 11 12.189 -5.698 2.152 1.00 0.00 H new ATOM 0 HG2 PRO A 11 14.243 -3.658 1.320 1.00 0.00 H new ATOM 0 HG3 PRO A 11 14.054 -5.313 0.776 1.00 0.00 H new ATOM 0 HD2 PRO A 11 13.154 -3.213 -0.707 1.00 0.00 H new ATOM 0 HD3 PRO A 11 12.341 -4.765 -0.731 1.00 0.00 H new ATOM 120 N GLY A 12 10.709 -1.907 3.547 1.00 0.00 N ATOM 121 CA GLY A 12 10.869 -0.738 4.391 1.00 0.00 C ATOM 122 C GLY A 12 9.639 0.148 4.396 1.00 0.00 C ATOM 123 O GLY A 12 9.461 0.971 5.294 1.00 0.00 O ATOM 0 H GLY A 12 9.761 -2.281 3.509 1.00 0.00 H new ATOM 0 HA2 GLY A 12 11.087 -1.057 5.410 1.00 0.00 H new ATOM 0 HA3 GLY A 12 11.727 -0.161 4.047 1.00 0.00 H new ATOM 127 N TRP A 13 8.789 -0.019 3.389 1.00 0.00 N ATOM 128 CA TRP A 13 7.569 0.773 3.280 1.00 0.00 C ATOM 129 C TRP A 13 6.510 0.279 4.259 1.00 0.00 C ATOM 130 O TRP A 13 6.595 -0.837 4.770 1.00 0.00 O ATOM 131 CB TRP A 13 7.026 0.717 1.851 1.00 0.00 C ATOM 132 CG TRP A 13 7.826 1.531 0.879 1.00 0.00 C ATOM 133 CD1 TRP A 13 8.798 1.076 0.034 1.00 0.00 C ATOM 134 CD2 TRP A 13 7.724 2.941 0.655 1.00 0.00 C ATOM 135 NE1 TRP A 13 9.306 2.118 -0.702 1.00 0.00 N ATOM 136 CE2 TRP A 13 8.664 3.273 -0.341 1.00 0.00 C ATOM 137 CE3 TRP A 13 6.930 3.956 1.197 1.00 0.00 C ATOM 138 CZ2 TRP A 13 8.829 4.576 -0.803 1.00 0.00 C ATOM 139 CZ3 TRP A 13 7.096 5.248 0.738 1.00 0.00 C ATOM 140 CH2 TRP A 13 8.038 5.549 -0.255 1.00 0.00 C ATOM 0 H TRP A 13 8.922 -0.695 2.637 1.00 0.00 H new ATOM 0 HA TRP A 13 7.813 1.806 3.528 1.00 0.00 H new ATOM 0 HB2 TRP A 13 7.008 -0.320 1.517 1.00 0.00 H new ATOM 0 HB3 TRP A 13 5.995 1.070 1.848 1.00 0.00 H new ATOM 0 HD1 TRP A 13 9.120 0.048 -0.044 1.00 0.00 H new ATOM 0 HE1 TRP A 13 10.042 2.044 -1.404 1.00 0.00 H new ATOM 0 HE3 TRP A 13 6.200 3.734 1.961 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 9.556 4.811 -1.567 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 6.489 6.040 1.151 1.00 0.00 H new ATOM 0 HH2 TRP A 13 8.142 6.569 -0.594 1.00 0.00 H new ATOM 151 N ARG A 14 5.511 1.118 4.516 1.00 0.00 N ATOM 152 CA ARG A 14 4.436 0.767 5.436 1.00 0.00 C ATOM 153 C ARG A 14 3.139 1.474 5.052 1.00 0.00 C ATOM 154 O ARG A 14 3.097 2.699 4.940 1.00 0.00 O ATOM 155 CB ARG A 14 4.823 1.131 6.870 1.00 0.00 C ATOM 156 CG ARG A 14 5.585 0.033 7.593 1.00 0.00 C ATOM 157 CD ARG A 14 6.332 0.576 8.801 1.00 0.00 C ATOM 158 NE ARG A 14 6.956 -0.488 9.583 1.00 0.00 N ATOM 159 CZ ARG A 14 6.276 -1.325 10.359 1.00 0.00 C ATOM 160 NH1 ARG A 14 4.958 -1.221 10.458 1.00 0.00 N ATOM 161 NH2 ARG A 14 6.915 -2.268 11.040 1.00 0.00 N ATOM 0 H ARG A 14 5.424 2.045 4.100 1.00 0.00 H new ATOM 0 HA ARG A 14 4.275 -0.309 5.373 1.00 0.00 H new ATOM 0 HB2 ARG A 14 5.432 2.035 6.855 1.00 0.00 H new ATOM 0 HB3 ARG A 14 3.919 1.365 7.433 1.00 0.00 H new ATOM 0 HG2 ARG A 14 4.890 -0.744 7.912 1.00 0.00 H new ATOM 0 HG3 ARG A 14 6.291 -0.434 6.907 1.00 0.00 H new ATOM 0 HD2 ARG A 14 7.097 1.278 8.469 1.00 0.00 H new ATOM 0 HD3 ARG A 14 5.641 1.133 9.434 1.00 0.00 H new ATOM 0 HE ARG A 14 7.969 -0.594 9.531 1.00 0.00 H new ATOM 0 HH11 ARG A 14 4.463 -0.497 9.937 1.00 0.00 H new ATOM 0 HH12 ARG A 14 4.439 -1.865 11.055 1.00 0.00 H new ATOM 0 HH21 ARG A 14 7.929 -2.351 10.968 1.00 0.00 H new ATOM 0 HH22 ARG A 14 6.392 -2.910 11.636 1.00 0.00 H new ATOM 175 N LYS A 15 2.084 0.694 4.850 1.00 0.00 N ATOM 176 CA LYS A 15 0.785 1.244 4.479 1.00 0.00 C ATOM 177 C LYS A 15 -0.026 1.610 5.719 1.00 0.00 C ATOM 178 O LYS A 15 -0.432 0.736 6.486 1.00 0.00 O ATOM 179 CB LYS A 15 0.006 0.238 3.627 1.00 0.00 C ATOM 180 CG LYS A 15 -1.457 0.600 3.445 1.00 0.00 C ATOM 181 CD LYS A 15 -2.166 -0.387 2.532 1.00 0.00 C ATOM 182 CE LYS A 15 -3.368 0.249 1.851 1.00 0.00 C ATOM 183 NZ LYS A 15 -3.825 -0.546 0.677 1.00 0.00 N ATOM 0 H LYS A 15 2.102 -0.322 4.937 1.00 0.00 H new ATOM 0 HA LYS A 15 0.956 2.150 3.897 1.00 0.00 H new ATOM 0 HB2 LYS A 15 0.478 0.162 2.647 1.00 0.00 H new ATOM 0 HB3 LYS A 15 0.073 -0.747 4.090 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -1.952 0.619 4.416 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -1.535 1.604 3.028 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -1.469 -0.751 1.777 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -2.490 -1.252 3.111 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -4.184 0.341 2.567 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -3.111 1.258 1.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -4.646 -0.080 0.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -3.054 -0.613 -0.018 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.094 -1.501 0.988 1.00 0.00 H new ATOM 197 N ILE A 16 -0.257 2.904 5.908 1.00 0.00 N ATOM 198 CA ILE A 16 -1.021 3.385 7.053 1.00 0.00 C ATOM 199 C ILE A 16 -2.441 3.762 6.647 1.00 0.00 C ATOM 200 O ILE A 16 -2.690 4.152 5.506 1.00 0.00 O ATOM 201 CB ILE A 16 -0.345 4.602 7.709 1.00 0.00 C ATOM 202 CG1 ILE A 16 1.177 4.454 7.667 1.00 0.00 C ATOM 203 CG2 ILE A 16 -0.827 4.766 9.142 1.00 0.00 C ATOM 204 CD1 ILE A 16 1.694 3.293 8.487 1.00 0.00 C ATOM 0 H ILE A 16 0.074 3.639 5.283 1.00 0.00 H new ATOM 0 HA ILE A 16 -1.057 2.568 7.774 1.00 0.00 H new ATOM 0 HB ILE A 16 -0.619 5.496 7.149 1.00 0.00 H new ATOM 0 HG12 ILE A 16 1.493 4.326 6.632 1.00 0.00 H new ATOM 0 HG13 ILE A 16 1.634 5.375 8.028 1.00 0.00 H new ATOM 0 HG21 ILE A 16 -0.340 5.631 9.593 1.00 0.00 H new ATOM 0 HG22 ILE A 16 -1.907 4.913 9.148 1.00 0.00 H new ATOM 0 HG23 ILE A 16 -0.580 3.871 9.714 1.00 0.00 H new ATOM 0 HD11 ILE A 16 2.780 3.249 8.411 1.00 0.00 H new ATOM 0 HD12 ILE A 16 1.409 3.429 9.530 1.00 0.00 H new ATOM 0 HD13 ILE A 16 1.266 2.363 8.112 1.00 0.00 H new ATOM 216 N HIS A 17 -3.371 3.646 7.589 1.00 0.00 N ATOM 217 CA HIS A 17 -4.768 3.977 7.330 1.00 0.00 C ATOM 218 C HIS A 17 -5.323 4.883 8.426 1.00 0.00 C ATOM 219 O HIS A 17 -5.551 4.443 9.552 1.00 0.00 O ATOM 220 CB HIS A 17 -5.607 2.703 7.233 1.00 0.00 C ATOM 221 CG HIS A 17 -6.789 2.832 6.322 1.00 0.00 C ATOM 222 ND1 HIS A 17 -7.021 1.977 5.265 1.00 0.00 N ATOM 223 CD2 HIS A 17 -7.808 3.723 6.314 1.00 0.00 C ATOM 224 CE1 HIS A 17 -8.131 2.338 4.646 1.00 0.00 C ATOM 225 NE2 HIS A 17 -8.629 3.394 5.264 1.00 0.00 N ATOM 0 H HIS A 17 -3.183 3.325 8.539 1.00 0.00 H new ATOM 0 HA HIS A 17 -4.819 4.510 6.380 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -4.975 1.888 6.881 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -5.955 2.430 8.229 1.00 0.00 H new ATOM 0 HD2 HIS A 17 -7.949 4.541 7.005 1.00 0.00 H new ATOM 0 HE1 HIS A 17 -8.559 1.852 3.781 1.00 0.00 H new ATOM 0 HE2 HIS A 17 -9.484 3.885 5.003 1.00 0.00 H new ATOM 233 N ASP A 18 -5.536 6.150 8.087 1.00 0.00 N ATOM 234 CA ASP A 18 -6.064 7.118 9.042 1.00 0.00 C ATOM 235 C ASP A 18 -7.391 7.693 8.554 1.00 0.00 C ATOM 236 O ASP A 18 -7.806 7.448 7.422 1.00 0.00 O ATOM 237 CB ASP A 18 -5.057 8.247 9.266 1.00 0.00 C ATOM 238 CG ASP A 18 -5.438 9.140 10.430 1.00 0.00 C ATOM 239 OD1 ASP A 18 -5.262 8.710 11.589 1.00 0.00 O ATOM 240 OD2 ASP A 18 -5.913 10.269 10.183 1.00 0.00 O ATOM 0 H ASP A 18 -5.351 6.531 7.159 1.00 0.00 H new ATOM 0 HA ASP A 18 -6.236 6.603 9.987 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -4.071 7.820 9.447 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -4.982 8.848 8.360 1.00 0.00 H new ATOM 245 N ALA A 19 -8.053 8.455 9.419 1.00 0.00 N ATOM 246 CA ALA A 19 -9.332 9.065 9.077 1.00 0.00 C ATOM 247 C ALA A 19 -9.197 9.979 7.863 1.00 0.00 C ATOM 248 O ALA A 19 -10.160 10.197 7.129 1.00 0.00 O ATOM 249 CB ALA A 19 -9.882 9.839 10.265 1.00 0.00 C ATOM 0 H ALA A 19 -7.724 8.664 10.362 1.00 0.00 H new ATOM 0 HA ALA A 19 -10.031 8.268 8.823 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -10.837 10.289 9.995 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -10.025 9.161 11.106 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -9.178 10.622 10.546 1.00 0.00 H new ATOM 255 N ALA A 20 -7.996 10.512 7.661 1.00 0.00 N ATOM 256 CA ALA A 20 -7.736 11.402 6.536 1.00 0.00 C ATOM 257 C ALA A 20 -7.680 10.626 5.224 1.00 0.00 C ATOM 258 O ALA A 20 -8.233 11.057 4.213 1.00 0.00 O ATOM 259 CB ALA A 20 -6.438 12.165 6.756 1.00 0.00 C ATOM 0 H ALA A 20 -7.189 10.343 8.261 1.00 0.00 H new ATOM 0 HA ALA A 20 -8.558 12.115 6.471 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.256 12.826 5.908 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -6.514 12.757 7.668 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.613 11.459 6.850 1.00 0.00 H new ATOM 265 N GLY A 21 -7.007 9.480 5.247 1.00 0.00 N ATOM 266 CA GLY A 21 -6.890 8.663 4.054 1.00 0.00 C ATOM 267 C GLY A 21 -5.840 7.579 4.193 1.00 0.00 C ATOM 268 O GLY A 21 -5.642 7.030 5.278 1.00 0.00 O ATOM 0 H GLY A 21 -6.540 9.103 6.072 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -7.854 8.204 3.836 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -6.640 9.299 3.205 1.00 0.00 H new ATOM 272 N THR A 22 -5.165 7.267 3.091 1.00 0.00 N ATOM 273 CA THR A 22 -4.131 6.239 3.094 1.00 0.00 C ATOM 274 C THR A 22 -2.873 6.723 2.382 1.00 0.00 C ATOM 275 O THR A 22 -2.938 7.231 1.262 1.00 0.00 O ATOM 276 CB THR A 22 -4.623 4.945 2.420 1.00 0.00 C ATOM 277 OG1 THR A 22 -5.754 4.424 3.127 1.00 0.00 O ATOM 278 CG2 THR A 22 -3.518 3.900 2.382 1.00 0.00 C ATOM 0 H THR A 22 -5.316 7.711 2.185 1.00 0.00 H new ATOM 0 HA THR A 22 -3.897 6.029 4.138 1.00 0.00 H new ATOM 0 HB THR A 22 -4.912 5.183 1.396 1.00 0.00 H new ATOM 0 HG1 THR A 22 -6.062 3.602 2.691 1.00 0.00 H new ATOM 0 HG21 THR A 22 -3.889 2.995 1.901 1.00 0.00 H new ATOM 0 HG22 THR A 22 -2.669 4.288 1.818 1.00 0.00 H new ATOM 0 HG23 THR A 22 -3.202 3.667 3.399 1.00 0.00 H new ATOM 286 N TYR A 23 -1.728 6.561 3.037 1.00 0.00 N ATOM 287 CA TYR A 23 -0.455 6.983 2.466 1.00 0.00 C ATOM 288 C TYR A 23 0.614 5.913 2.667 1.00 0.00 C ATOM 289 O TYR A 23 0.425 4.967 3.432 1.00 0.00 O ATOM 290 CB TYR A 23 0.000 8.299 3.099 1.00 0.00 C ATOM 291 CG TYR A 23 0.079 8.250 4.608 1.00 0.00 C ATOM 292 CD1 TYR A 23 1.249 7.859 5.250 1.00 0.00 C ATOM 293 CD2 TYR A 23 -1.014 8.593 5.393 1.00 0.00 C ATOM 294 CE1 TYR A 23 1.326 7.811 6.628 1.00 0.00 C ATOM 295 CE2 TYR A 23 -0.946 8.551 6.772 1.00 0.00 C ATOM 296 CZ TYR A 23 0.227 8.159 7.385 1.00 0.00 C ATOM 297 OH TYR A 23 0.297 8.113 8.758 1.00 0.00 O ATOM 0 H TYR A 23 -1.656 6.141 3.964 1.00 0.00 H new ATOM 0 HA TYR A 23 -0.597 7.132 1.396 1.00 0.00 H new ATOM 0 HB2 TYR A 23 0.979 8.564 2.701 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -0.689 9.091 2.805 1.00 0.00 H new ATOM 0 HD1 TYR A 23 2.113 7.588 4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -1.934 8.898 4.917 1.00 0.00 H new ATOM 0 HE1 TYR A 23 2.242 7.503 7.110 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -1.805 8.823 7.367 1.00 0.00 H new ATOM 0 HH TYR A 23 -0.563 8.390 9.139 1.00 0.00 H new ATOM 307 N TYR A 24 1.737 6.070 1.977 1.00 0.00 N ATOM 308 CA TYR A 24 2.836 5.117 2.076 1.00 0.00 C ATOM 309 C TYR A 24 4.061 5.764 2.714 1.00 0.00 C ATOM 310 O TYR A 24 4.602 6.742 2.196 1.00 0.00 O ATOM 311 CB TYR A 24 3.194 4.574 0.692 1.00 0.00 C ATOM 312 CG TYR A 24 2.161 3.625 0.127 1.00 0.00 C ATOM 313 CD1 TYR A 24 1.011 4.107 -0.486 1.00 0.00 C ATOM 314 CD2 TYR A 24 2.335 2.249 0.206 1.00 0.00 C ATOM 315 CE1 TYR A 24 0.064 3.244 -1.003 1.00 0.00 C ATOM 316 CE2 TYR A 24 1.394 1.380 -0.310 1.00 0.00 C ATOM 317 CZ TYR A 24 0.259 1.882 -0.913 1.00 0.00 C ATOM 318 OH TYR A 24 -0.681 1.020 -1.428 1.00 0.00 O ATOM 0 H TYR A 24 1.911 6.849 1.342 1.00 0.00 H new ATOM 0 HA TYR A 24 2.512 4.291 2.710 1.00 0.00 H new ATOM 0 HB2 TYR A 24 3.321 5.410 0.005 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.154 4.060 0.750 1.00 0.00 H new ATOM 0 HD1 TYR A 24 0.855 5.173 -0.560 1.00 0.00 H new ATOM 0 HD2 TYR A 24 3.221 1.852 0.679 1.00 0.00 H new ATOM 0 HE1 TYR A 24 -0.825 3.635 -1.476 1.00 0.00 H new ATOM 0 HE2 TYR A 24 1.546 0.313 -0.242 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.131 1.443 -2.189 1.00 0.00 H new ATOM 328 N TRP A 25 4.494 5.212 3.842 1.00 0.00 N ATOM 329 CA TRP A 25 5.657 5.733 4.552 1.00 0.00 C ATOM 330 C TRP A 25 6.842 4.783 4.428 1.00 0.00 C ATOM 331 O TRP A 25 6.724 3.588 4.705 1.00 0.00 O ATOM 332 CB TRP A 25 5.320 5.959 6.026 1.00 0.00 C ATOM 333 CG TRP A 25 6.498 5.793 6.937 1.00 0.00 C ATOM 334 CD1 TRP A 25 7.720 6.389 6.812 1.00 0.00 C ATOM 335 CD2 TRP A 25 6.565 4.977 8.111 1.00 0.00 C ATOM 336 NE1 TRP A 25 8.544 5.991 7.838 1.00 0.00 N ATOM 337 CE2 TRP A 25 7.858 5.126 8.648 1.00 0.00 C ATOM 338 CE3 TRP A 25 5.658 4.136 8.762 1.00 0.00 C ATOM 339 CZ2 TRP A 25 8.266 4.463 9.804 1.00 0.00 C ATOM 340 CZ3 TRP A 25 6.064 3.479 9.909 1.00 0.00 C ATOM 341 CH2 TRP A 25 7.357 3.646 10.421 1.00 0.00 C ATOM 0 H TRP A 25 4.057 4.404 4.285 1.00 0.00 H new ATOM 0 HA TRP A 25 5.932 6.686 4.099 1.00 0.00 H new ATOM 0 HB2 TRP A 25 4.914 6.963 6.149 1.00 0.00 H new ATOM 0 HB3 TRP A 25 4.538 5.260 6.324 1.00 0.00 H new ATOM 0 HD1 TRP A 25 7.998 7.072 6.023 1.00 0.00 H new ATOM 0 HE1 TRP A 25 9.509 6.291 7.974 1.00 0.00 H new ATOM 0 HE3 TRP A 25 4.658 4.002 8.376 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 9.263 4.589 10.199 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 5.372 2.825 10.419 1.00 0.00 H new ATOM 0 HH2 TRP A 25 7.642 3.120 11.320 1.00 0.00 H new ATOM 352 N HIS A 26 7.985 5.319 4.011 1.00 0.00 N ATOM 353 CA HIS A 26 9.192 4.517 3.853 1.00 0.00 C ATOM 354 C HIS A 26 10.086 4.630 5.084 1.00 0.00 C ATOM 355 O HIS A 26 10.439 5.730 5.509 1.00 0.00 O ATOM 356 CB HIS A 26 9.962 4.957 2.608 1.00 0.00 C ATOM 357 CG HIS A 26 10.732 3.849 1.956 1.00 0.00 C ATOM 358 ND1 HIS A 26 11.596 4.053 0.901 1.00 0.00 N ATOM 359 CD2 HIS A 26 10.764 2.522 2.217 1.00 0.00 C ATOM 360 CE1 HIS A 26 12.126 2.898 0.539 1.00 0.00 C ATOM 361 NE2 HIS A 26 11.637 1.953 1.322 1.00 0.00 N ATOM 0 H HIS A 26 8.100 6.305 3.777 1.00 0.00 H new ATOM 0 HA HIS A 26 8.893 3.475 3.738 1.00 0.00 H new ATOM 0 HB2 HIS A 26 9.260 5.375 1.886 1.00 0.00 H new ATOM 0 HB3 HIS A 26 10.652 5.756 2.881 1.00 0.00 H new ATOM 0 HD2 HIS A 26 10.207 2.006 2.985 1.00 0.00 H new ATOM 0 HE1 HIS A 26 12.837 2.752 -0.260 1.00 0.00 H new ATOM 0 HE2 HIS A 26 11.870 0.961 1.270 1.00 0.00 H new ATOM 369 N VAL A 27 10.446 3.484 5.656 1.00 0.00 N ATOM 370 CA VAL A 27 11.298 3.455 6.839 1.00 0.00 C ATOM 371 C VAL A 27 12.708 3.933 6.512 1.00 0.00 C ATOM 372 O VAL A 27 13.244 4.845 7.144 1.00 0.00 O ATOM 373 CB VAL A 27 11.374 2.039 7.440 1.00 0.00 C ATOM 374 CG1 VAL A 27 12.695 1.838 8.167 1.00 0.00 C ATOM 375 CG2 VAL A 27 10.199 1.794 8.375 1.00 0.00 C ATOM 0 H VAL A 27 10.161 2.565 5.319 1.00 0.00 H new ATOM 0 HA VAL A 27 10.850 4.128 7.570 1.00 0.00 H new ATOM 0 HB VAL A 27 11.320 1.314 6.627 1.00 0.00 H new ATOM 0 HG11 VAL A 27 12.731 0.832 8.585 1.00 0.00 H new ATOM 0 HG12 VAL A 27 13.520 1.969 7.466 1.00 0.00 H new ATOM 0 HG13 VAL A 27 12.783 2.568 8.971 1.00 0.00 H new ATOM 0 HG21 VAL A 27 10.268 0.789 8.791 1.00 0.00 H new ATOM 0 HG22 VAL A 27 10.220 2.524 9.184 1.00 0.00 H new ATOM 0 HG23 VAL A 27 9.266 1.894 7.821 1.00 0.00 H new ATOM 385 N PRO A 28 13.326 3.305 5.500 1.00 0.00 N ATOM 386 CA PRO A 28 14.683 3.651 5.066 1.00 0.00 C ATOM 387 C PRO A 28 14.745 5.014 4.386 1.00 0.00 C ATOM 388 O PRO A 28 15.564 5.860 4.744 1.00 0.00 O ATOM 389 CB PRO A 28 15.030 2.541 4.070 1.00 0.00 C ATOM 390 CG PRO A 28 13.714 2.065 3.559 1.00 0.00 C ATOM 391 CD PRO A 28 12.749 2.211 4.703 1.00 0.00 C ATOM 0 HA PRO A 28 15.374 3.721 5.906 1.00 0.00 H new ATOM 0 HB2 PRO A 28 15.656 2.917 3.261 1.00 0.00 H new ATOM 0 HB3 PRO A 28 15.582 1.735 4.553 1.00 0.00 H new ATOM 0 HG2 PRO A 28 13.393 2.654 2.700 1.00 0.00 H new ATOM 0 HG3 PRO A 28 13.775 1.028 3.230 1.00 0.00 H new ATOM 0 HD2 PRO A 28 11.746 2.455 4.353 1.00 0.00 H new ATOM 0 HD3 PRO A 28 12.670 1.291 5.282 1.00 0.00 H new ATOM 399 N SER A 29 13.873 5.221 3.405 1.00 0.00 N ATOM 400 CA SER A 29 13.831 6.481 2.672 1.00 0.00 C ATOM 401 C SER A 29 13.149 7.567 3.499 1.00 0.00 C ATOM 402 O SER A 29 13.080 8.724 3.088 1.00 0.00 O ATOM 403 CB SER A 29 13.096 6.299 1.344 1.00 0.00 C ATOM 404 OG SER A 29 13.320 7.401 0.481 1.00 0.00 O ATOM 0 H SER A 29 13.186 4.532 3.099 1.00 0.00 H new ATOM 0 HA SER A 29 14.857 6.791 2.471 1.00 0.00 H new ATOM 0 HB2 SER A 29 13.432 5.381 0.862 1.00 0.00 H new ATOM 0 HB3 SER A 29 12.027 6.189 1.528 1.00 0.00 H new ATOM 0 HG SER A 29 13.482 8.207 1.015 1.00 0.00 H new ATOM 410 N GLY A 30 12.647 7.184 4.669 1.00 0.00 N ATOM 411 CA GLY A 30 11.978 8.136 5.536 1.00 0.00 C ATOM 412 C GLY A 30 11.143 9.137 4.764 1.00 0.00 C ATOM 413 O GLY A 30 11.150 10.330 5.069 1.00 0.00 O ATOM 0 H GLY A 30 12.692 6.232 5.032 1.00 0.00 H new ATOM 0 HA2 GLY A 30 11.339 7.598 6.236 1.00 0.00 H new ATOM 0 HA3 GLY A 30 12.722 8.669 6.128 1.00 0.00 H new ATOM 417 N SER A 31 10.422 8.653 3.757 1.00 0.00 N ATOM 418 CA SER A 31 9.582 9.514 2.933 1.00 0.00 C ATOM 419 C SER A 31 8.110 9.149 3.092 1.00 0.00 C ATOM 420 O SER A 31 7.773 8.030 3.482 1.00 0.00 O ATOM 421 CB SER A 31 9.992 9.408 1.464 1.00 0.00 C ATOM 422 OG SER A 31 9.287 8.365 0.812 1.00 0.00 O ATOM 0 H SER A 31 10.403 7.668 3.492 1.00 0.00 H new ATOM 0 HA SER A 31 9.720 10.542 3.266 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.797 10.354 0.959 1.00 0.00 H new ATOM 0 HB3 SER A 31 11.064 9.225 1.395 1.00 0.00 H new ATOM 0 HG SER A 31 9.566 8.319 -0.126 1.00 0.00 H new ATOM 428 N THR A 32 7.233 10.100 2.783 1.00 0.00 N ATOM 429 CA THR A 32 5.797 9.880 2.890 1.00 0.00 C ATOM 430 C THR A 32 5.059 10.475 1.697 1.00 0.00 C ATOM 431 O THR A 32 4.973 11.695 1.555 1.00 0.00 O ATOM 432 CB THR A 32 5.231 10.490 4.187 1.00 0.00 C ATOM 433 OG1 THR A 32 5.402 11.911 4.174 1.00 0.00 O ATOM 434 CG2 THR A 32 5.920 9.902 5.408 1.00 0.00 C ATOM 0 H THR A 32 7.494 11.031 2.456 1.00 0.00 H new ATOM 0 HA THR A 32 5.643 8.801 2.907 1.00 0.00 H new ATOM 0 HB THR A 32 4.169 10.252 4.241 1.00 0.00 H new ATOM 0 HG1 THR A 32 5.288 12.246 3.260 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.503 10.348 6.311 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.763 8.824 5.430 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.988 10.112 5.359 1.00 0.00 H new ATOM 442 N GLN A 33 4.527 9.607 0.842 1.00 0.00 N ATOM 443 CA GLN A 33 3.795 10.049 -0.339 1.00 0.00 C ATOM 444 C GLN A 33 2.349 9.570 -0.295 1.00 0.00 C ATOM 445 O GLN A 33 2.003 8.682 0.484 1.00 0.00 O ATOM 446 CB GLN A 33 4.477 9.536 -1.609 1.00 0.00 C ATOM 447 CG GLN A 33 5.975 9.793 -1.642 1.00 0.00 C ATOM 448 CD GLN A 33 6.607 9.394 -2.961 1.00 0.00 C ATOM 449 OE1 GLN A 33 7.491 10.081 -3.472 1.00 0.00 O ATOM 450 NE2 GLN A 33 6.155 8.277 -3.520 1.00 0.00 N ATOM 0 H GLN A 33 4.589 8.594 0.945 1.00 0.00 H new ATOM 0 HA GLN A 33 3.796 11.139 -0.349 1.00 0.00 H new ATOM 0 HB2 GLN A 33 4.299 8.465 -1.700 1.00 0.00 H new ATOM 0 HB3 GLN A 33 4.016 10.010 -2.476 1.00 0.00 H new ATOM 0 HG2 GLN A 33 6.162 10.851 -1.459 1.00 0.00 H new ATOM 0 HG3 GLN A 33 6.452 9.240 -0.833 1.00 0.00 H new ATOM 0 HE21 GLN A 33 5.421 7.738 -3.061 1.00 0.00 H new ATOM 0 HE22 GLN A 33 6.542 7.958 -4.408 1.00 0.00 H new ATOM 459 N TRP A 34 1.509 10.163 -1.135 1.00 0.00 N ATOM 460 CA TRP A 34 0.098 9.796 -1.191 1.00 0.00 C ATOM 461 C TRP A 34 -0.125 8.638 -2.157 1.00 0.00 C ATOM 462 O TRP A 34 -1.040 7.834 -1.975 1.00 0.00 O ATOM 463 CB TRP A 34 -0.747 10.999 -1.614 1.00 0.00 C ATOM 464 CG TRP A 34 -0.627 12.167 -0.682 1.00 0.00 C ATOM 465 CD1 TRP A 34 0.202 13.243 -0.820 1.00 0.00 C ATOM 466 CD2 TRP A 34 -1.358 12.373 0.531 1.00 0.00 C ATOM 467 NE1 TRP A 34 0.031 14.106 0.235 1.00 0.00 N ATOM 468 CE2 TRP A 34 -0.921 13.596 1.077 1.00 0.00 C ATOM 469 CE3 TRP A 34 -2.339 11.645 1.209 1.00 0.00 C ATOM 470 CZ2 TRP A 34 -1.433 14.104 2.268 1.00 0.00 C ATOM 471 CZ3 TRP A 34 -2.846 12.150 2.391 1.00 0.00 C ATOM 472 CH2 TRP A 34 -2.394 13.370 2.911 1.00 0.00 C ATOM 0 H TRP A 34 1.780 10.900 -1.787 1.00 0.00 H new ATOM 0 HA TRP A 34 -0.209 9.478 -0.195 1.00 0.00 H new ATOM 0 HB2 TRP A 34 -0.448 11.310 -2.615 1.00 0.00 H new ATOM 0 HB3 TRP A 34 -1.793 10.697 -1.673 1.00 0.00 H new ATOM 0 HD1 TRP A 34 0.891 13.393 -1.638 1.00 0.00 H new ATOM 0 HE1 TRP A 34 0.532 14.984 0.369 1.00 0.00 H new ATOM 0 HE3 TRP A 34 -2.695 10.704 0.816 1.00 0.00 H new ATOM 0 HZ2 TRP A 34 -1.085 15.044 2.671 1.00 0.00 H new ATOM 0 HZ3 TRP A 34 -3.604 11.595 2.923 1.00 0.00 H new ATOM 0 HH2 TRP A 34 -2.811 13.739 3.836 1.00 0.00 H new ATOM 483 N GLN A 35 0.716 8.558 -3.182 1.00 0.00 N ATOM 484 CA GLN A 35 0.608 7.496 -4.177 1.00 0.00 C ATOM 485 C GLN A 35 1.435 6.282 -3.768 1.00 0.00 C ATOM 486 O GLN A 35 2.003 6.245 -2.677 1.00 0.00 O ATOM 487 CB GLN A 35 1.068 8.003 -5.546 1.00 0.00 C ATOM 488 CG GLN A 35 0.262 9.185 -6.060 1.00 0.00 C ATOM 489 CD GLN A 35 0.442 9.412 -7.548 1.00 0.00 C ATOM 490 OE1 GLN A 35 1.222 8.721 -8.203 1.00 0.00 O ATOM 491 NE2 GLN A 35 -0.282 10.384 -8.090 1.00 0.00 N ATOM 0 H GLN A 35 1.479 9.214 -3.346 1.00 0.00 H new ATOM 0 HA GLN A 35 -0.438 7.196 -4.241 1.00 0.00 H new ATOM 0 HB2 GLN A 35 2.118 8.289 -5.484 1.00 0.00 H new ATOM 0 HB3 GLN A 35 1.002 7.188 -6.267 1.00 0.00 H new ATOM 0 HG2 GLN A 35 -0.794 9.020 -5.847 1.00 0.00 H new ATOM 0 HG3 GLN A 35 0.559 10.084 -5.521 1.00 0.00 H new ATOM 0 HE21 GLN A 35 -0.916 10.932 -7.509 1.00 0.00 H new ATOM 0 HE22 GLN A 35 -0.204 10.583 -9.087 1.00 0.00 H new ATOM 500 N ARG A 36 1.495 5.289 -4.650 1.00 0.00 N ATOM 501 CA ARG A 36 2.250 4.073 -4.380 1.00 0.00 C ATOM 502 C ARG A 36 3.685 4.197 -4.888 1.00 0.00 C ATOM 503 O ARG A 36 3.933 4.375 -6.080 1.00 0.00 O ATOM 504 CB ARG A 36 1.570 2.868 -5.034 1.00 0.00 C ATOM 505 CG ARG A 36 1.875 1.548 -4.345 1.00 0.00 C ATOM 506 CD ARG A 36 0.955 0.439 -4.834 1.00 0.00 C ATOM 507 NE ARG A 36 1.565 -0.880 -4.689 1.00 0.00 N ATOM 508 CZ ARG A 36 1.713 -1.497 -3.522 1.00 0.00 C ATOM 509 NH1 ARG A 36 1.298 -0.917 -2.404 1.00 0.00 N ATOM 510 NH2 ARG A 36 2.276 -2.698 -3.471 1.00 0.00 N ATOM 0 H ARG A 36 1.029 5.304 -5.557 1.00 0.00 H new ATOM 0 HA ARG A 36 2.276 3.926 -3.300 1.00 0.00 H new ATOM 0 HB2 ARG A 36 0.492 3.027 -5.035 1.00 0.00 H new ATOM 0 HB3 ARG A 36 1.884 2.805 -6.076 1.00 0.00 H new ATOM 0 HG2 ARG A 36 2.912 1.270 -4.531 1.00 0.00 H new ATOM 0 HG3 ARG A 36 1.765 1.665 -3.267 1.00 0.00 H new ATOM 0 HD2 ARG A 36 0.020 0.470 -4.274 1.00 0.00 H new ATOM 0 HD3 ARG A 36 0.705 0.610 -5.881 1.00 0.00 H new ATOM 0 HE ARG A 36 1.895 -1.353 -5.530 1.00 0.00 H new ATOM 0 HH11 ARG A 36 0.864 0.005 -2.439 1.00 0.00 H new ATOM 0 HH12 ARG A 36 1.413 -1.393 -1.509 1.00 0.00 H new ATOM 0 HH21 ARG A 36 2.596 -3.148 -4.329 1.00 0.00 H new ATOM 0 HH22 ARG A 36 2.389 -3.171 -2.574 1.00 0.00 H new ATOM 524 N PRO A 37 4.650 4.102 -3.963 1.00 0.00 N ATOM 525 CA PRO A 37 6.075 4.202 -4.293 1.00 0.00 C ATOM 526 C PRO A 37 6.574 2.994 -5.079 1.00 0.00 C ATOM 527 O PRO A 37 5.840 2.026 -5.282 1.00 0.00 O ATOM 528 CB PRO A 37 6.754 4.264 -2.923 1.00 0.00 C ATOM 529 CG PRO A 37 5.803 3.586 -1.997 1.00 0.00 C ATOM 530 CD PRO A 37 4.427 3.890 -2.523 1.00 0.00 C ATOM 0 HA PRO A 37 6.286 5.062 -4.928 1.00 0.00 H new ATOM 0 HB2 PRO A 37 7.720 3.760 -2.937 1.00 0.00 H new ATOM 0 HB3 PRO A 37 6.937 5.294 -2.618 1.00 0.00 H new ATOM 0 HG2 PRO A 37 5.982 2.511 -1.971 1.00 0.00 H new ATOM 0 HG3 PRO A 37 5.921 3.954 -0.978 1.00 0.00 H new ATOM 0 HD2 PRO A 37 3.736 3.067 -2.340 1.00 0.00 H new ATOM 0 HD3 PRO A 37 4.002 4.774 -2.048 1.00 0.00 H new ATOM 538 N THR A 38 7.827 3.056 -5.520 1.00 0.00 N ATOM 539 CA THR A 38 8.423 1.968 -6.284 1.00 0.00 C ATOM 540 C THR A 38 9.937 1.935 -6.104 1.00 0.00 C ATOM 541 O THR A 38 10.565 2.966 -5.862 1.00 0.00 O ATOM 542 CB THR A 38 8.099 2.093 -7.785 1.00 0.00 C ATOM 543 OG1 THR A 38 8.591 3.338 -8.291 1.00 0.00 O ATOM 544 CG2 THR A 38 6.599 1.999 -8.024 1.00 0.00 C ATOM 0 H THR A 38 8.448 3.849 -5.361 1.00 0.00 H new ATOM 0 HA THR A 38 7.994 1.041 -5.903 1.00 0.00 H new ATOM 0 HB THR A 38 8.587 1.271 -8.309 1.00 0.00 H new ATOM 0 HG1 THR A 38 8.382 3.408 -9.246 1.00 0.00 H new ATOM 0 HG21 THR A 38 6.394 2.090 -9.091 1.00 0.00 H new ATOM 0 HG22 THR A 38 6.233 1.037 -7.665 1.00 0.00 H new ATOM 0 HG23 THR A 38 6.094 2.803 -7.488 1.00 0.00 H new ATOM 552 N TRP A 39 10.516 0.747 -6.226 1.00 0.00 N ATOM 553 CA TRP A 39 11.957 0.579 -6.077 1.00 0.00 C ATOM 554 C TRP A 39 12.616 0.309 -7.425 1.00 0.00 C ATOM 555 O TRP A 39 13.534 1.019 -7.832 1.00 0.00 O ATOM 556 CB TRP A 39 12.262 -0.564 -5.108 1.00 0.00 C ATOM 557 CG TRP A 39 11.995 -1.920 -5.686 1.00 0.00 C ATOM 558 CD1 TRP A 39 11.247 -2.207 -6.793 1.00 0.00 C ATOM 559 CD2 TRP A 39 12.472 -3.174 -5.187 1.00 0.00 C ATOM 560 NE1 TRP A 39 11.232 -3.563 -7.012 1.00 0.00 N ATOM 561 CE2 TRP A 39 11.976 -4.179 -6.040 1.00 0.00 C ATOM 562 CE3 TRP A 39 13.272 -3.546 -4.102 1.00 0.00 C ATOM 563 CZ2 TRP A 39 12.253 -5.529 -5.842 1.00 0.00 C ATOM 564 CZ3 TRP A 39 13.546 -4.886 -3.906 1.00 0.00 C ATOM 565 CH2 TRP A 39 13.039 -5.864 -4.772 1.00 0.00 C ATOM 0 H TRP A 39 10.010 -0.115 -6.428 1.00 0.00 H new ATOM 0 HA TRP A 39 12.365 1.506 -5.673 1.00 0.00 H new ATOM 0 HB2 TRP A 39 13.308 -0.505 -4.806 1.00 0.00 H new ATOM 0 HB3 TRP A 39 11.662 -0.437 -4.207 1.00 0.00 H new ATOM 0 HD1 TRP A 39 10.742 -1.475 -7.406 1.00 0.00 H new ATOM 0 HE1 TRP A 39 10.746 -4.035 -7.775 1.00 0.00 H new ATOM 0 HE3 TRP A 39 13.668 -2.800 -3.430 1.00 0.00 H new ATOM 0 HZ2 TRP A 39 11.862 -6.284 -6.508 1.00 0.00 H new ATOM 0 HZ3 TRP A 39 14.162 -5.185 -3.071 1.00 0.00 H new ATOM 0 HH2 TRP A 39 13.273 -6.903 -4.592 1.00 0.00 H new TER 576 TRP A 39