USER MOD reduce.3.24.130724 H: found=0, std=0, add=318, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 316 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 31 HIS HE2 : A 31 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 181 ZNZN :(H bumps) 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 -51:sc= 0.417 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 139:sc= -0.082 (180deg=-1.61) USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -139:sc= 0.0733 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=-0.47) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= -2.06! C(o=-2.1!,f=-3.2!) USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 33 MET CE :methyl -142:sc= -0.312 (180deg=-2.15!) USER MOD Single : A 36 THR OG1 : rot -31:sc= 1.21 USER MOD Single : A 39 LYS NZ :NH3+ -154:sc= -0.919 (180deg=-2.05!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc=0.000477 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.715 -24.360 -3.657 1.00 0.00 N ATOM 2 CA GLY A 1 9.505 -25.111 -3.938 1.00 0.00 C ATOM 3 C GLY A 1 8.261 -24.247 -3.888 1.00 0.00 C ATOM 4 O GLY A 1 7.267 -24.615 -3.262 1.00 0.00 O ATOM 0 H1 GLY A 1 11.537 -24.996 -3.703 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.824 -23.601 -4.360 1.00 0.00 H new ATOM 0 H3 GLY A 1 10.652 -23.944 -2.706 1.00 0.00 H new ATOM 0 HA2 GLY A 1 9.586 -25.569 -4.924 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.409 -25.922 -3.217 1.00 0.00 H new ATOM 8 N SER A 2 8.316 -23.095 -4.548 1.00 0.00 N ATOM 9 CA SER A 2 7.186 -22.173 -4.571 1.00 0.00 C ATOM 10 C SER A 2 6.255 -22.484 -5.740 1.00 0.00 C ATOM 11 O SER A 2 6.460 -22.005 -6.855 1.00 0.00 O ATOM 12 CB SER A 2 7.681 -20.729 -4.670 1.00 0.00 C ATOM 13 OG SER A 2 6.607 -19.812 -4.548 1.00 0.00 O ATOM 0 H SER A 2 9.130 -22.778 -5.074 1.00 0.00 H new ATOM 0 HA SER A 2 6.629 -22.296 -3.642 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.416 -20.539 -3.888 1.00 0.00 H new ATOM 0 HB3 SER A 2 8.185 -20.579 -5.625 1.00 0.00 H new ATOM 0 HG SER A 2 6.950 -18.896 -4.613 1.00 0.00 H new ATOM 19 N SER A 3 5.232 -23.290 -5.475 1.00 0.00 N ATOM 20 CA SER A 3 4.271 -23.670 -6.504 1.00 0.00 C ATOM 21 C SER A 3 2.886 -23.118 -6.183 1.00 0.00 C ATOM 22 O SER A 3 1.878 -23.805 -6.348 1.00 0.00 O ATOM 23 CB SER A 3 4.208 -25.193 -6.636 1.00 0.00 C ATOM 24 OG SER A 3 3.440 -25.575 -7.764 1.00 0.00 O ATOM 0 H SER A 3 5.047 -23.693 -4.556 1.00 0.00 H new ATOM 0 HA SER A 3 4.602 -23.244 -7.451 1.00 0.00 H new ATOM 0 HB2 SER A 3 5.217 -25.596 -6.726 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.773 -25.622 -5.733 1.00 0.00 H new ATOM 0 HG SER A 3 2.574 -25.118 -7.740 1.00 0.00 H new ATOM 30 N GLY A 4 2.844 -21.871 -5.724 1.00 0.00 N ATOM 31 CA GLY A 4 1.578 -21.247 -5.387 1.00 0.00 C ATOM 32 C GLY A 4 1.222 -20.112 -6.327 1.00 0.00 C ATOM 33 O GLY A 4 2.083 -19.317 -6.704 1.00 0.00 O ATOM 0 H GLY A 4 3.664 -21.282 -5.580 1.00 0.00 H new ATOM 0 HA2 GLY A 4 0.788 -21.998 -5.413 1.00 0.00 H new ATOM 0 HA3 GLY A 4 1.624 -20.868 -4.366 1.00 0.00 H new ATOM 37 N SER A 5 -0.049 -20.037 -6.708 1.00 0.00 N ATOM 38 CA SER A 5 -0.515 -18.994 -7.615 1.00 0.00 C ATOM 39 C SER A 5 0.065 -17.638 -7.227 1.00 0.00 C ATOM 40 O SER A 5 0.539 -16.886 -8.079 1.00 0.00 O ATOM 41 CB SER A 5 -2.044 -18.929 -7.607 1.00 0.00 C ATOM 42 OG SER A 5 -2.599 -19.884 -8.494 1.00 0.00 O ATOM 0 H SER A 5 -0.775 -20.686 -6.403 1.00 0.00 H new ATOM 0 HA SER A 5 -0.174 -19.241 -8.620 1.00 0.00 H new ATOM 0 HB2 SER A 5 -2.414 -19.108 -6.597 1.00 0.00 H new ATOM 0 HB3 SER A 5 -2.370 -17.929 -7.893 1.00 0.00 H new ATOM 0 HG SER A 5 -3.577 -19.824 -8.470 1.00 0.00 H new ATOM 48 N SER A 6 0.024 -17.331 -5.934 1.00 0.00 N ATOM 49 CA SER A 6 0.542 -16.064 -5.432 1.00 0.00 C ATOM 50 C SER A 6 0.019 -14.896 -6.263 1.00 0.00 C ATOM 51 O SER A 6 0.755 -13.959 -6.570 1.00 0.00 O ATOM 52 CB SER A 6 2.072 -16.071 -5.449 1.00 0.00 C ATOM 53 OG SER A 6 2.597 -15.249 -4.421 1.00 0.00 O ATOM 0 H SER A 6 -0.363 -17.943 -5.215 1.00 0.00 H new ATOM 0 HA SER A 6 0.198 -15.941 -4.405 1.00 0.00 H new ATOM 0 HB2 SER A 6 2.436 -17.091 -5.325 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.430 -15.721 -6.417 1.00 0.00 H new ATOM 0 HG SER A 6 3.576 -15.272 -4.452 1.00 0.00 H new ATOM 59 N GLY A 7 -1.259 -14.960 -6.624 1.00 0.00 N ATOM 60 CA GLY A 7 -1.860 -13.903 -7.416 1.00 0.00 C ATOM 61 C GLY A 7 -3.024 -13.239 -6.708 1.00 0.00 C ATOM 62 O GLY A 7 -3.070 -12.015 -6.584 1.00 0.00 O ATOM 0 H GLY A 7 -1.889 -15.725 -6.382 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.104 -13.153 -7.648 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.203 -14.315 -8.365 1.00 0.00 H new ATOM 66 N THR A 8 -3.972 -14.048 -6.243 1.00 0.00 N ATOM 67 CA THR A 8 -5.143 -13.532 -5.547 1.00 0.00 C ATOM 68 C THR A 8 -4.776 -12.355 -4.650 1.00 0.00 C ATOM 69 O THR A 8 -3.687 -12.315 -4.078 1.00 0.00 O ATOM 70 CB THR A 8 -5.815 -14.624 -4.693 1.00 0.00 C ATOM 71 OG1 THR A 8 -7.070 -14.150 -4.191 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.920 -15.030 -3.532 1.00 0.00 C ATOM 0 H THR A 8 -3.951 -15.063 -6.336 1.00 0.00 H new ATOM 0 HA THR A 8 -5.843 -13.197 -6.312 1.00 0.00 H new ATOM 0 HB THR A 8 -5.983 -15.496 -5.325 1.00 0.00 H new ATOM 0 HG1 THR A 8 -7.492 -14.850 -3.651 1.00 0.00 H new ATOM 0 HG21 THR A 8 -5.416 -15.802 -2.943 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.977 -15.417 -3.918 1.00 0.00 H new ATOM 0 HG23 THR A 8 -4.725 -14.162 -2.902 1.00 0.00 H new ATOM 80 N ALA A 9 -5.691 -11.400 -4.530 1.00 0.00 N ATOM 81 CA ALA A 9 -5.464 -10.223 -3.700 1.00 0.00 C ATOM 82 C ALA A 9 -6.739 -9.809 -2.974 1.00 0.00 C ATOM 83 O ALA A 9 -7.678 -9.303 -3.588 1.00 0.00 O ATOM 84 CB ALA A 9 -4.940 -9.073 -4.547 1.00 0.00 C ATOM 0 H ALA A 9 -6.598 -11.418 -4.997 1.00 0.00 H new ATOM 0 HA ALA A 9 -4.716 -10.477 -2.949 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -4.775 -8.201 -3.914 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -4.000 -9.365 -5.015 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -5.669 -8.828 -5.319 1.00 0.00 H new ATOM 90 N GLU A 10 -6.766 -10.029 -1.663 1.00 0.00 N ATOM 91 CA GLU A 10 -7.928 -9.680 -0.854 1.00 0.00 C ATOM 92 C GLU A 10 -8.596 -8.413 -1.381 1.00 0.00 C ATOM 93 O GLU A 10 -9.823 -8.309 -1.407 1.00 0.00 O ATOM 94 CB GLU A 10 -7.519 -9.484 0.607 1.00 0.00 C ATOM 95 CG GLU A 10 -7.628 -10.748 1.444 1.00 0.00 C ATOM 96 CD GLU A 10 -8.938 -11.481 1.226 1.00 0.00 C ATOM 97 OE1 GLU A 10 -9.937 -11.117 1.881 1.00 0.00 O ATOM 98 OE2 GLU A 10 -8.964 -12.418 0.402 1.00 0.00 O ATOM 0 H GLU A 10 -5.997 -10.447 -1.139 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.643 -10.500 -0.917 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.491 -9.122 0.643 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.145 -8.710 1.050 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.799 -11.413 1.201 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -7.531 -10.490 2.499 1.00 0.00 H new ATOM 105 N LYS A 11 -7.780 -7.451 -1.799 1.00 0.00 N ATOM 106 CA LYS A 11 -8.290 -6.190 -2.326 1.00 0.00 C ATOM 107 C LYS A 11 -7.740 -5.922 -3.723 1.00 0.00 C ATOM 108 O LYS A 11 -6.643 -6.355 -4.078 1.00 0.00 O ATOM 109 CB LYS A 11 -7.920 -5.037 -1.391 1.00 0.00 C ATOM 110 CG LYS A 11 -8.395 -5.235 0.038 1.00 0.00 C ATOM 111 CD LYS A 11 -9.891 -5.493 0.098 1.00 0.00 C ATOM 112 CE LYS A 11 -10.654 -4.565 -0.835 1.00 0.00 C ATOM 113 NZ LYS A 11 -12.006 -4.235 -0.306 1.00 0.00 N ATOM 0 H LYS A 11 -6.762 -7.520 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.376 -6.264 -2.390 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.837 -4.914 -1.391 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -8.346 -4.113 -1.782 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.862 -6.073 0.487 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.153 -4.351 0.628 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -10.094 -6.529 -0.172 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.245 -5.355 1.120 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -10.086 -3.646 -0.978 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.752 -5.034 -1.814 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -12.207 -3.228 -0.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -12.720 -4.814 -0.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -12.037 -4.432 0.715 1.00 0.00 H new ATOM 127 N PRO A 12 -8.517 -5.191 -4.535 1.00 0.00 N ATOM 128 CA PRO A 12 -8.127 -4.848 -5.906 1.00 0.00 C ATOM 129 C PRO A 12 -6.975 -3.849 -5.948 1.00 0.00 C ATOM 130 O PRO A 12 -6.173 -3.850 -6.882 1.00 0.00 O ATOM 131 CB PRO A 12 -9.397 -4.225 -6.491 1.00 0.00 C ATOM 132 CG PRO A 12 -10.140 -3.701 -5.311 1.00 0.00 C ATOM 133 CD PRO A 12 -9.837 -4.643 -4.179 1.00 0.00 C ATOM 0 HA PRO A 12 -7.769 -5.717 -6.458 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -9.159 -3.428 -7.195 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -9.987 -4.964 -7.034 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.823 -2.686 -5.070 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.211 -3.662 -5.510 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.812 -4.124 -3.221 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.589 -5.428 -4.097 1.00 0.00 H new ATOM 141 N PHE A 13 -6.899 -2.998 -4.930 1.00 0.00 N ATOM 142 CA PHE A 13 -5.845 -1.994 -4.851 1.00 0.00 C ATOM 143 C PHE A 13 -4.633 -2.535 -4.098 1.00 0.00 C ATOM 144 O PHE A 13 -4.773 -3.211 -3.079 1.00 0.00 O ATOM 145 CB PHE A 13 -6.365 -0.731 -4.162 1.00 0.00 C ATOM 146 CG PHE A 13 -7.725 -0.305 -4.639 1.00 0.00 C ATOM 147 CD1 PHE A 13 -8.871 -0.803 -4.040 1.00 0.00 C ATOM 148 CD2 PHE A 13 -7.856 0.594 -5.685 1.00 0.00 C ATOM 149 CE1 PHE A 13 -10.122 -0.413 -4.478 1.00 0.00 C ATOM 150 CE2 PHE A 13 -9.106 0.988 -6.127 1.00 0.00 C ATOM 151 CZ PHE A 13 -10.240 0.484 -5.521 1.00 0.00 C ATOM 0 H PHE A 13 -7.555 -2.984 -4.149 1.00 0.00 H new ATOM 0 HA PHE A 13 -5.538 -1.745 -5.867 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -6.403 -0.903 -3.086 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -5.659 0.082 -4.330 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -8.785 -1.503 -3.222 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -6.972 0.992 -6.161 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -11.008 -0.810 -4.004 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -9.195 1.688 -6.944 1.00 0.00 H new ATOM 0 HZ PHE A 13 -11.218 0.791 -5.862 1.00 0.00 H new ATOM 161 N ARG A 14 -3.443 -2.232 -4.608 1.00 0.00 N ATOM 162 CA ARG A 14 -2.207 -2.689 -3.986 1.00 0.00 C ATOM 163 C ARG A 14 -1.056 -1.738 -4.302 1.00 0.00 C ATOM 164 O ARG A 14 -0.899 -1.292 -5.439 1.00 0.00 O ATOM 165 CB ARG A 14 -1.862 -4.101 -4.463 1.00 0.00 C ATOM 166 CG ARG A 14 -0.716 -4.740 -3.696 1.00 0.00 C ATOM 167 CD ARG A 14 -0.389 -6.124 -4.234 1.00 0.00 C ATOM 168 NE ARG A 14 -0.035 -6.091 -5.651 1.00 0.00 N ATOM 169 CZ ARG A 14 -0.093 -7.153 -6.447 1.00 0.00 C ATOM 170 NH1 ARG A 14 -0.488 -8.324 -5.968 1.00 0.00 N ATOM 171 NH2 ARG A 14 0.245 -7.043 -7.726 1.00 0.00 N ATOM 0 H ARG A 14 -3.310 -1.672 -5.450 1.00 0.00 H new ATOM 0 HA ARG A 14 -2.357 -2.705 -2.907 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -2.746 -4.732 -4.372 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -1.604 -4.065 -5.521 1.00 0.00 H new ATOM 0 HG2 ARG A 14 0.167 -4.104 -3.763 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -0.978 -4.811 -2.640 1.00 0.00 H new ATOM 0 HD2 ARG A 14 0.437 -6.549 -3.664 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -1.247 -6.781 -4.090 1.00 0.00 H new ATOM 0 HE ARG A 14 0.273 -5.205 -6.051 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -0.749 -8.412 -4.986 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -0.532 -9.138 -6.582 1.00 0.00 H new ATOM 0 HH21 ARG A 14 0.549 -6.143 -8.098 1.00 0.00 H new ATOM 0 HH22 ARG A 14 0.201 -7.858 -8.337 1.00 0.00 H new ATOM 185 N CYS A 15 -0.253 -1.432 -3.288 1.00 0.00 N ATOM 186 CA CYS A 15 0.883 -0.534 -3.456 1.00 0.00 C ATOM 187 C CYS A 15 2.127 -1.306 -3.887 1.00 0.00 C ATOM 188 O CYS A 15 2.647 -2.134 -3.138 1.00 0.00 O ATOM 189 CB CYS A 15 1.162 0.219 -2.154 1.00 0.00 C ATOM 190 SG CYS A 15 2.560 1.383 -2.253 1.00 0.00 S ATOM 0 H CYS A 15 -0.368 -1.793 -2.341 1.00 0.00 H new ATOM 0 HA CYS A 15 0.634 0.185 -4.237 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.266 0.768 -1.865 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.361 -0.505 -1.364 1.00 0.00 H new ATOM 195 N ASP A 16 2.600 -1.028 -5.097 1.00 0.00 N ATOM 196 CA ASP A 16 3.783 -1.694 -5.628 1.00 0.00 C ATOM 197 C ASP A 16 5.057 -1.050 -5.089 1.00 0.00 C ATOM 198 O ASP A 16 6.025 -0.852 -5.824 1.00 0.00 O ATOM 199 CB ASP A 16 3.780 -1.646 -7.156 1.00 0.00 C ATOM 200 CG ASP A 16 4.567 -2.785 -7.773 1.00 0.00 C ATOM 201 OD1 ASP A 16 5.494 -3.295 -7.109 1.00 0.00 O ATOM 202 OD2 ASP A 16 4.255 -3.168 -8.920 1.00 0.00 O ATOM 0 H ASP A 16 2.182 -0.345 -5.729 1.00 0.00 H new ATOM 0 HA ASP A 16 3.758 -2.735 -5.306 1.00 0.00 H new ATOM 0 HB2 ASP A 16 2.752 -1.682 -7.516 1.00 0.00 H new ATOM 0 HB3 ASP A 16 4.200 -0.697 -7.488 1.00 0.00 H new ATOM 207 N THR A 17 5.049 -0.724 -3.800 1.00 0.00 N ATOM 208 CA THR A 17 6.202 -0.100 -3.163 1.00 0.00 C ATOM 209 C THR A 17 6.511 -0.756 -1.822 1.00 0.00 C ATOM 210 O THR A 17 7.634 -1.200 -1.581 1.00 0.00 O ATOM 211 CB THR A 17 5.975 1.408 -2.944 1.00 0.00 C ATOM 212 OG1 THR A 17 5.519 2.016 -4.157 1.00 0.00 O ATOM 213 CG2 THR A 17 7.256 2.086 -2.481 1.00 0.00 C ATOM 0 H THR A 17 4.257 -0.882 -3.177 1.00 0.00 H new ATOM 0 HA THR A 17 7.048 -0.239 -3.836 1.00 0.00 H new ATOM 0 HB THR A 17 5.217 1.531 -2.170 1.00 0.00 H new ATOM 0 HG1 THR A 17 5.376 2.974 -4.009 1.00 0.00 H new ATOM 0 HG21 THR A 17 7.071 3.150 -2.333 1.00 0.00 H new ATOM 0 HG22 THR A 17 7.585 1.641 -1.542 1.00 0.00 H new ATOM 0 HG23 THR A 17 8.031 1.954 -3.236 1.00 0.00 H new ATOM 221 N CYS A 18 5.508 -0.815 -0.952 1.00 0.00 N ATOM 222 CA CYS A 18 5.672 -1.417 0.365 1.00 0.00 C ATOM 223 C CYS A 18 4.827 -2.681 0.494 1.00 0.00 C ATOM 224 O CYS A 18 4.672 -3.227 1.586 1.00 0.00 O ATOM 225 CB CYS A 18 5.286 -0.418 1.457 1.00 0.00 C ATOM 226 SG CYS A 18 3.578 0.203 1.327 1.00 0.00 S ATOM 0 H CYS A 18 4.572 -0.453 -1.136 1.00 0.00 H new ATOM 0 HA CYS A 18 6.721 -1.689 0.485 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.416 -0.892 2.430 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.973 0.428 1.420 1.00 0.00 H new ATOM 231 N ASP A 19 4.284 -3.140 -0.628 1.00 0.00 N ATOM 232 CA ASP A 19 3.456 -4.340 -0.641 1.00 0.00 C ATOM 233 C ASP A 19 2.220 -4.158 0.235 1.00 0.00 C ATOM 234 O ASP A 19 1.907 -5.006 1.070 1.00 0.00 O ATOM 235 CB ASP A 19 4.262 -5.548 -0.162 1.00 0.00 C ATOM 236 CG ASP A 19 3.513 -6.853 -0.342 1.00 0.00 C ATOM 237 OD1 ASP A 19 3.155 -7.178 -1.494 1.00 0.00 O ATOM 238 OD2 ASP A 19 3.283 -7.550 0.669 1.00 0.00 O ATOM 0 H ASP A 19 4.402 -2.699 -1.540 1.00 0.00 H new ATOM 0 HA ASP A 19 3.130 -4.514 -1.666 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.203 -5.594 -0.711 1.00 0.00 H new ATOM 0 HB3 ASP A 19 4.513 -5.419 0.891 1.00 0.00 H new ATOM 243 N LYS A 20 1.522 -3.044 0.040 1.00 0.00 N ATOM 244 CA LYS A 20 0.321 -2.749 0.812 1.00 0.00 C ATOM 245 C LYS A 20 -0.928 -2.876 -0.055 1.00 0.00 C ATOM 246 O LYS A 20 -0.838 -3.137 -1.255 1.00 0.00 O ATOM 247 CB LYS A 20 0.403 -1.339 1.402 1.00 0.00 C ATOM 248 CG LYS A 20 1.017 -1.296 2.791 1.00 0.00 C ATOM 249 CD LYS A 20 0.720 0.019 3.491 1.00 0.00 C ATOM 250 CE LYS A 20 1.319 0.053 4.889 1.00 0.00 C ATOM 251 NZ LYS A 20 2.704 0.601 4.886 1.00 0.00 N ATOM 0 H LYS A 20 1.768 -2.331 -0.646 1.00 0.00 H new ATOM 0 HA LYS A 20 0.254 -3.473 1.624 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.990 -0.708 0.735 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.599 -0.913 1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.629 -2.122 3.387 1.00 0.00 H new ATOM 0 HG3 LYS A 20 2.096 -1.435 2.718 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.120 0.844 2.902 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.359 0.165 3.552 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.689 0.661 5.539 1.00 0.00 H new ATOM 0 HE3 LYS A 20 1.328 -0.955 5.305 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.299 0.044 5.532 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 3.096 0.549 3.924 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.686 1.592 5.199 1.00 0.00 H new ATOM 265 N SER A 21 -2.091 -2.690 0.560 1.00 0.00 N ATOM 266 CA SER A 21 -3.358 -2.786 -0.156 1.00 0.00 C ATOM 267 C SER A 21 -4.440 -1.967 0.542 1.00 0.00 C ATOM 268 O SER A 21 -4.451 -1.847 1.767 1.00 0.00 O ATOM 269 CB SER A 21 -3.798 -4.248 -0.262 1.00 0.00 C ATOM 270 OG SER A 21 -3.730 -4.893 0.998 1.00 0.00 O ATOM 0 H SER A 21 -2.183 -2.472 1.552 1.00 0.00 H new ATOM 0 HA SER A 21 -3.212 -2.384 -1.159 1.00 0.00 H new ATOM 0 HB2 SER A 21 -4.817 -4.298 -0.645 1.00 0.00 H new ATOM 0 HB3 SER A 21 -3.163 -4.771 -0.977 1.00 0.00 H new ATOM 0 HG SER A 21 -4.018 -5.825 0.904 1.00 0.00 H new ATOM 276 N PHE A 22 -5.348 -1.404 -0.248 1.00 0.00 N ATOM 277 CA PHE A 22 -6.434 -0.595 0.292 1.00 0.00 C ATOM 278 C PHE A 22 -7.774 -1.012 -0.308 1.00 0.00 C ATOM 279 O PHE A 22 -7.826 -1.818 -1.237 1.00 0.00 O ATOM 280 CB PHE A 22 -6.180 0.889 0.016 1.00 0.00 C ATOM 281 CG PHE A 22 -4.880 1.388 0.578 1.00 0.00 C ATOM 282 CD1 PHE A 22 -3.671 0.940 0.069 1.00 0.00 C ATOM 283 CD2 PHE A 22 -4.866 2.307 1.615 1.00 0.00 C ATOM 284 CE1 PHE A 22 -2.474 1.397 0.585 1.00 0.00 C ATOM 285 CE2 PHE A 22 -3.671 2.769 2.135 1.00 0.00 C ATOM 286 CZ PHE A 22 -2.473 2.314 1.618 1.00 0.00 C ATOM 0 H PHE A 22 -5.353 -1.493 -1.264 1.00 0.00 H new ATOM 0 HA PHE A 22 -6.472 -0.756 1.369 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -6.190 1.057 -1.061 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.997 1.474 0.437 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -3.665 0.225 -0.741 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.800 2.667 2.022 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -1.539 1.037 0.181 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.674 3.484 2.944 1.00 0.00 H new ATOM 0 HZ PHE A 22 -1.538 2.675 2.021 1.00 0.00 H new ATOM 296 N ARG A 23 -8.855 -0.459 0.232 1.00 0.00 N ATOM 297 CA ARG A 23 -10.195 -0.775 -0.248 1.00 0.00 C ATOM 298 C ARG A 23 -10.755 0.368 -1.090 1.00 0.00 C ATOM 299 O ARG A 23 -11.464 0.140 -2.069 1.00 0.00 O ATOM 300 CB ARG A 23 -11.128 -1.058 0.931 1.00 0.00 C ATOM 301 CG ARG A 23 -10.586 -2.095 1.901 1.00 0.00 C ATOM 302 CD ARG A 23 -11.702 -2.740 2.708 1.00 0.00 C ATOM 303 NE ARG A 23 -11.356 -4.093 3.136 1.00 0.00 N ATOM 304 CZ ARG A 23 -10.486 -4.357 4.104 1.00 0.00 C ATOM 305 NH1 ARG A 23 -9.876 -3.367 4.741 1.00 0.00 N ATOM 306 NH2 ARG A 23 -10.223 -5.615 4.437 1.00 0.00 N ATOM 0 H ARG A 23 -8.829 0.210 1.002 1.00 0.00 H new ATOM 0 HA ARG A 23 -10.129 -1.665 -0.873 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -11.310 -0.129 1.470 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -12.090 -1.399 0.548 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -10.044 -2.863 1.349 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -9.872 -1.624 2.577 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -11.918 -2.127 3.583 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -12.612 -2.771 2.108 1.00 0.00 H new ATOM 0 HE ARG A 23 -11.807 -4.878 2.666 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -10.074 -2.399 4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -9.208 -3.573 5.484 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -10.689 -6.380 3.949 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -9.555 -5.817 5.181 1.00 0.00 H new ATOM 320 N GLN A 24 -10.431 1.597 -0.700 1.00 0.00 N ATOM 321 CA GLN A 24 -10.902 2.775 -1.419 1.00 0.00 C ATOM 322 C GLN A 24 -9.838 3.286 -2.385 1.00 0.00 C ATOM 323 O GLN A 24 -8.686 3.491 -2.002 1.00 0.00 O ATOM 324 CB GLN A 24 -11.286 3.880 -0.433 1.00 0.00 C ATOM 325 CG GLN A 24 -12.092 3.382 0.756 1.00 0.00 C ATOM 326 CD GLN A 24 -12.241 4.430 1.840 1.00 0.00 C ATOM 327 OE1 GLN A 24 -12.166 5.630 1.574 1.00 0.00 O ATOM 328 NE2 GLN A 24 -12.454 3.982 3.072 1.00 0.00 N ATOM 0 H GLN A 24 -9.845 1.803 0.109 1.00 0.00 H new ATOM 0 HA GLN A 24 -11.782 2.490 -1.996 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.379 4.363 -0.070 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -11.863 4.641 -0.959 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -13.081 3.073 0.416 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -11.608 2.499 1.174 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.509 2.979 3.247 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.563 4.641 3.843 1.00 0.00 H new ATOM 337 N ARG A 25 -10.232 3.488 -3.638 1.00 0.00 N ATOM 338 CA ARG A 25 -9.311 3.974 -4.659 1.00 0.00 C ATOM 339 C ARG A 25 -8.635 5.267 -4.211 1.00 0.00 C ATOM 340 O ARG A 25 -7.476 5.520 -4.541 1.00 0.00 O ATOM 341 CB ARG A 25 -10.052 4.203 -5.977 1.00 0.00 C ATOM 342 CG ARG A 25 -9.135 4.536 -7.142 1.00 0.00 C ATOM 343 CD ARG A 25 -9.912 4.671 -8.442 1.00 0.00 C ATOM 344 NE ARG A 25 -10.640 5.934 -8.517 1.00 0.00 N ATOM 345 CZ ARG A 25 -11.849 6.117 -7.999 1.00 0.00 C ATOM 346 NH1 ARG A 25 -12.463 5.123 -7.372 1.00 0.00 N ATOM 347 NH2 ARG A 25 -12.447 7.297 -8.108 1.00 0.00 N ATOM 0 H ARG A 25 -11.182 3.323 -3.971 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.542 3.216 -4.809 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.626 3.309 -6.221 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.767 5.015 -5.845 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.605 5.466 -6.935 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.381 3.756 -7.247 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.224 4.599 -9.284 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.614 3.842 -8.532 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.196 6.719 -8.993 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -12.007 4.215 -7.287 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -13.392 5.267 -6.975 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.978 8.064 -8.590 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -13.376 7.437 -7.710 1.00 0.00 H new ATOM 361 N SER A 26 -9.368 6.082 -3.459 1.00 0.00 N ATOM 362 CA SER A 26 -8.841 7.350 -2.970 1.00 0.00 C ATOM 363 C SER A 26 -7.907 7.130 -1.784 1.00 0.00 C ATOM 364 O SER A 26 -7.183 8.036 -1.373 1.00 0.00 O ATOM 365 CB SER A 26 -9.987 8.280 -2.565 1.00 0.00 C ATOM 366 OG SER A 26 -10.983 8.330 -3.572 1.00 0.00 O ATOM 0 H SER A 26 -10.328 5.887 -3.175 1.00 0.00 H new ATOM 0 HA SER A 26 -8.273 7.814 -3.776 1.00 0.00 H new ATOM 0 HB2 SER A 26 -10.428 7.934 -1.630 1.00 0.00 H new ATOM 0 HB3 SER A 26 -9.599 9.282 -2.383 1.00 0.00 H new ATOM 0 HG SER A 26 -11.705 8.929 -3.289 1.00 0.00 H new ATOM 372 N ALA A 27 -7.930 5.918 -1.238 1.00 0.00 N ATOM 373 CA ALA A 27 -7.085 5.576 -0.101 1.00 0.00 C ATOM 374 C ALA A 27 -5.700 5.132 -0.560 1.00 0.00 C ATOM 375 O ALA A 27 -4.698 5.400 0.105 1.00 0.00 O ATOM 376 CB ALA A 27 -7.740 4.488 0.736 1.00 0.00 C ATOM 0 H ALA A 27 -8.525 5.157 -1.565 1.00 0.00 H new ATOM 0 HA ALA A 27 -6.967 6.469 0.513 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -7.097 4.243 1.582 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -8.703 4.842 1.103 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -7.889 3.598 0.124 1.00 0.00 H new ATOM 382 N LEU A 28 -5.650 4.451 -1.699 1.00 0.00 N ATOM 383 CA LEU A 28 -4.387 3.968 -2.247 1.00 0.00 C ATOM 384 C LEU A 28 -3.734 5.029 -3.127 1.00 0.00 C ATOM 385 O LEU A 28 -2.545 5.315 -2.993 1.00 0.00 O ATOM 386 CB LEU A 28 -4.615 2.689 -3.055 1.00 0.00 C ATOM 387 CG LEU A 28 -3.553 2.360 -4.104 1.00 0.00 C ATOM 388 CD1 LEU A 28 -2.464 1.484 -3.505 1.00 0.00 C ATOM 389 CD2 LEU A 28 -4.186 1.678 -5.309 1.00 0.00 C ATOM 0 H LEU A 28 -6.469 4.221 -2.261 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.718 3.750 -1.415 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.683 1.852 -2.361 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.580 2.767 -3.556 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.098 3.293 -4.437 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.717 1.260 -4.267 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.990 2.009 -2.675 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.903 0.554 -3.143 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.415 1.451 -6.045 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.668 0.753 -4.992 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.929 2.341 -5.754 1.00 0.00 H new ATOM 401 N ASN A 29 -4.521 5.611 -4.026 1.00 0.00 N ATOM 402 CA ASN A 29 -4.020 6.643 -4.927 1.00 0.00 C ATOM 403 C ASN A 29 -3.280 7.729 -4.152 1.00 0.00 C ATOM 404 O ASN A 29 -2.382 8.382 -4.683 1.00 0.00 O ATOM 405 CB ASN A 29 -5.173 7.261 -5.720 1.00 0.00 C ATOM 406 CG ASN A 29 -5.567 6.421 -6.919 1.00 0.00 C ATOM 407 OD1 ASN A 29 -4.799 5.575 -7.377 1.00 0.00 O ATOM 408 ND2 ASN A 29 -6.769 6.650 -7.433 1.00 0.00 N ATOM 0 H ASN A 29 -5.508 5.386 -4.150 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.321 6.176 -5.621 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.036 7.382 -5.066 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -4.886 8.257 -6.057 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -7.089 6.115 -8.240 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -7.373 7.361 -7.021 1.00 0.00 H new ATOM 415 N SER A 30 -3.664 7.916 -2.893 1.00 0.00 N ATOM 416 CA SER A 30 -3.040 8.925 -2.046 1.00 0.00 C ATOM 417 C SER A 30 -1.829 8.350 -1.318 1.00 0.00 C ATOM 418 O SER A 30 -0.804 9.016 -1.172 1.00 0.00 O ATOM 419 CB SER A 30 -4.050 9.466 -1.031 1.00 0.00 C ATOM 420 OG SER A 30 -3.417 10.294 -0.072 1.00 0.00 O ATOM 0 H SER A 30 -4.404 7.382 -2.438 1.00 0.00 H new ATOM 0 HA SER A 30 -2.704 9.742 -2.685 1.00 0.00 H new ATOM 0 HB2 SER A 30 -4.824 10.032 -1.550 1.00 0.00 H new ATOM 0 HB3 SER A 30 -4.545 8.635 -0.528 1.00 0.00 H new ATOM 0 HG SER A 30 -4.084 10.628 0.563 1.00 0.00 H new ATOM 426 N HIS A 31 -1.956 7.108 -0.862 1.00 0.00 N ATOM 427 CA HIS A 31 -0.872 6.441 -0.149 1.00 0.00 C ATOM 428 C HIS A 31 0.370 6.332 -1.028 1.00 0.00 C ATOM 429 O HIS A 31 1.493 6.509 -0.556 1.00 0.00 O ATOM 430 CB HIS A 31 -1.313 5.049 0.305 1.00 0.00 C ATOM 431 CG HIS A 31 -0.178 4.172 0.736 1.00 0.00 C ATOM 432 ND1 HIS A 31 0.331 4.176 2.018 1.00 0.00 N ATOM 433 CD2 HIS A 31 0.546 3.259 0.048 1.00 0.00 C ATOM 434 CE1 HIS A 31 1.321 3.304 2.098 1.00 0.00 C ATOM 435 NE2 HIS A 31 1.471 2.734 0.916 1.00 0.00 N ATOM 0 H HIS A 31 -2.798 6.543 -0.973 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.624 7.040 0.727 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -2.016 5.151 1.131 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.848 4.562 -0.511 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -0.004 4.760 2.784 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.420 2.993 -0.991 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.908 3.093 2.980 1.00 0.00 H new ATOM 443 N ARG A 32 0.160 6.040 -2.307 1.00 0.00 N ATOM 444 CA ARG A 32 1.264 5.906 -3.251 1.00 0.00 C ATOM 445 C ARG A 32 2.059 7.205 -3.345 1.00 0.00 C ATOM 446 O ARG A 32 3.230 7.200 -3.724 1.00 0.00 O ATOM 447 CB ARG A 32 0.736 5.517 -4.633 1.00 0.00 C ATOM 448 CG ARG A 32 -0.009 4.192 -4.650 1.00 0.00 C ATOM 449 CD ARG A 32 -0.266 3.715 -6.071 1.00 0.00 C ATOM 450 NE ARG A 32 -0.996 4.707 -6.857 1.00 0.00 N ATOM 451 CZ ARG A 32 -1.512 4.459 -8.055 1.00 0.00 C ATOM 452 NH1 ARG A 32 -1.381 3.259 -8.602 1.00 0.00 N ATOM 453 NH2 ARG A 32 -2.163 5.413 -8.709 1.00 0.00 N ATOM 0 H ARG A 32 -0.764 5.892 -2.714 1.00 0.00 H new ATOM 0 HA ARG A 32 1.927 5.120 -2.888 1.00 0.00 H new ATOM 0 HB2 ARG A 32 0.071 6.302 -4.993 1.00 0.00 H new ATOM 0 HB3 ARG A 32 1.572 5.463 -5.330 1.00 0.00 H new ATOM 0 HG2 ARG A 32 0.570 3.441 -4.112 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.958 4.300 -4.124 1.00 0.00 H new ATOM 0 HD2 ARG A 32 0.684 3.495 -6.557 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.833 2.785 -6.044 1.00 0.00 H new ATOM 0 HE ARG A 32 -1.116 5.641 -6.464 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.883 2.522 -8.102 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.779 3.072 -9.522 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.267 6.338 -8.291 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.559 5.221 -9.629 1.00 0.00 H new ATOM 467 N MET A 33 1.414 8.314 -3.000 1.00 0.00 N ATOM 468 CA MET A 33 2.062 9.620 -3.045 1.00 0.00 C ATOM 469 C MET A 33 3.188 9.704 -2.019 1.00 0.00 C ATOM 470 O MET A 33 4.278 10.190 -2.320 1.00 0.00 O ATOM 471 CB MET A 33 1.040 10.729 -2.791 1.00 0.00 C ATOM 472 CG MET A 33 -0.136 10.705 -3.754 1.00 0.00 C ATOM 473 SD MET A 33 -1.079 12.242 -3.738 1.00 0.00 S ATOM 474 CE MET A 33 -2.578 11.728 -4.572 1.00 0.00 C ATOM 0 H MET A 33 0.444 8.335 -2.686 1.00 0.00 H new ATOM 0 HA MET A 33 2.490 9.752 -4.039 1.00 0.00 H new ATOM 0 HB2 MET A 33 0.666 10.640 -1.771 1.00 0.00 H new ATOM 0 HB3 MET A 33 1.539 11.695 -2.864 1.00 0.00 H new ATOM 0 HG2 MET A 33 0.230 10.518 -4.764 1.00 0.00 H new ATOM 0 HG3 MET A 33 -0.795 9.876 -3.496 1.00 0.00 H new ATOM 0 HE1 MET A 33 -2.929 12.533 -5.218 1.00 0.00 H new ATOM 0 HE2 MET A 33 -2.374 10.842 -5.174 1.00 0.00 H new ATOM 0 HE3 MET A 33 -3.344 11.496 -3.833 1.00 0.00 H new ATOM 484 N ILE A 34 2.915 9.229 -0.809 1.00 0.00 N ATOM 485 CA ILE A 34 3.906 9.251 0.260 1.00 0.00 C ATOM 486 C ILE A 34 5.229 8.652 -0.204 1.00 0.00 C ATOM 487 O ILE A 34 6.296 9.014 0.295 1.00 0.00 O ATOM 488 CB ILE A 34 3.414 8.480 1.499 1.00 0.00 C ATOM 489 CG1 ILE A 34 3.740 6.991 1.364 1.00 0.00 C ATOM 490 CG2 ILE A 34 1.918 8.684 1.691 1.00 0.00 C ATOM 491 CD1 ILE A 34 2.914 6.106 2.270 1.00 0.00 C ATOM 0 H ILE A 34 2.017 8.825 -0.544 1.00 0.00 H new ATOM 0 HA ILE A 34 4.057 10.297 0.528 1.00 0.00 H new ATOM 0 HB ILE A 34 3.930 8.868 2.377 1.00 0.00 H new ATOM 0 HG12 ILE A 34 3.583 6.685 0.330 1.00 0.00 H new ATOM 0 HG13 ILE A 34 4.796 6.837 1.585 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.586 8.133 2.571 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.710 9.745 1.828 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.385 8.320 0.812 1.00 0.00 H new ATOM 0 HD11 ILE A 34 3.199 5.065 2.120 1.00 0.00 H new ATOM 0 HD12 ILE A 34 3.089 6.384 3.309 1.00 0.00 H new ATOM 0 HD13 ILE A 34 1.857 6.230 2.035 1.00 0.00 H new ATOM 503 N HIS A 35 5.154 7.736 -1.164 1.00 0.00 N ATOM 504 CA HIS A 35 6.347 7.089 -1.699 1.00 0.00 C ATOM 505 C HIS A 35 7.000 7.955 -2.772 1.00 0.00 C ATOM 506 O HIS A 35 8.195 8.246 -2.707 1.00 0.00 O ATOM 507 CB HIS A 35 5.993 5.719 -2.279 1.00 0.00 C ATOM 508 CG HIS A 35 5.409 4.776 -1.273 1.00 0.00 C ATOM 509 ND1 HIS A 35 5.976 4.548 -0.037 1.00 0.00 N ATOM 510 CD2 HIS A 35 4.300 4.001 -1.325 1.00 0.00 C ATOM 511 CE1 HIS A 35 5.242 3.672 0.627 1.00 0.00 C ATOM 512 NE2 HIS A 35 4.219 3.325 -0.132 1.00 0.00 N ATOM 0 H HIS A 35 4.280 7.425 -1.588 1.00 0.00 H new ATOM 0 HA HIS A 35 7.056 6.957 -0.882 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.283 5.852 -3.095 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.890 5.272 -2.706 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.829 4.987 0.311 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.608 3.928 -2.151 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.445 3.303 1.621 1.00 0.00 H new ATOM 520 N THR A 36 6.209 8.364 -3.759 1.00 0.00 N ATOM 521 CA THR A 36 6.711 9.194 -4.846 1.00 0.00 C ATOM 522 C THR A 36 7.771 10.170 -4.349 1.00 0.00 C ATOM 523 O THR A 36 7.521 10.965 -3.444 1.00 0.00 O ATOM 524 CB THR A 36 5.574 9.987 -5.518 1.00 0.00 C ATOM 525 OG1 THR A 36 5.049 10.959 -4.606 1.00 0.00 O ATOM 526 CG2 THR A 36 4.459 9.057 -5.971 1.00 0.00 C ATOM 0 H THR A 36 5.218 8.134 -3.828 1.00 0.00 H new ATOM 0 HA THR A 36 7.157 8.520 -5.578 1.00 0.00 H new ATOM 0 HB THR A 36 5.982 10.493 -6.393 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.135 10.626 -3.688 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.668 9.640 -6.442 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.854 8.337 -6.687 1.00 0.00 H new ATOM 0 HG23 THR A 36 4.054 8.527 -5.109 1.00 0.00 H new ATOM 534 N GLY A 37 8.956 10.105 -4.947 1.00 0.00 N ATOM 535 CA GLY A 37 10.037 10.989 -4.551 1.00 0.00 C ATOM 536 C GLY A 37 11.169 11.008 -5.558 1.00 0.00 C ATOM 537 O GLY A 37 12.308 10.679 -5.226 1.00 0.00 O ATOM 0 H GLY A 37 9.187 9.456 -5.699 1.00 0.00 H new ATOM 0 HA2 GLY A 37 9.648 12.000 -4.427 1.00 0.00 H new ATOM 0 HA3 GLY A 37 10.423 10.674 -3.581 1.00 0.00 H new ATOM 541 N GLU A 38 10.857 11.392 -6.792 1.00 0.00 N ATOM 542 CA GLU A 38 11.858 11.449 -7.850 1.00 0.00 C ATOM 543 C GLU A 38 11.891 12.832 -8.494 1.00 0.00 C ATOM 544 O GLU A 38 11.245 13.071 -9.514 1.00 0.00 O ATOM 545 CB GLU A 38 11.569 10.387 -8.913 1.00 0.00 C ATOM 546 CG GLU A 38 11.762 8.963 -8.419 1.00 0.00 C ATOM 547 CD GLU A 38 11.843 7.958 -9.552 1.00 0.00 C ATOM 548 OE1 GLU A 38 11.097 8.116 -10.541 1.00 0.00 O ATOM 549 OE2 GLU A 38 12.653 7.013 -9.450 1.00 0.00 O ATOM 0 H GLU A 38 9.919 11.668 -7.083 1.00 0.00 H new ATOM 0 HA GLU A 38 12.833 11.251 -7.404 1.00 0.00 H new ATOM 0 HB2 GLU A 38 10.544 10.505 -9.263 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.220 10.557 -9.770 1.00 0.00 H new ATOM 0 HG2 GLU A 38 12.674 8.909 -7.825 1.00 0.00 H new ATOM 0 HG3 GLU A 38 10.936 8.696 -7.760 1.00 0.00 H new ATOM 556 N LYS A 39 12.649 13.741 -7.890 1.00 0.00 N ATOM 557 CA LYS A 39 12.769 15.101 -8.402 1.00 0.00 C ATOM 558 C LYS A 39 14.225 15.442 -8.704 1.00 0.00 C ATOM 559 O LYS A 39 15.153 14.881 -8.120 1.00 0.00 O ATOM 560 CB LYS A 39 12.199 16.100 -7.393 1.00 0.00 C ATOM 561 CG LYS A 39 10.693 16.270 -7.490 1.00 0.00 C ATOM 562 CD LYS A 39 9.957 15.179 -6.731 1.00 0.00 C ATOM 563 CE LYS A 39 9.775 15.544 -5.266 1.00 0.00 C ATOM 564 NZ LYS A 39 11.032 15.364 -4.488 1.00 0.00 N ATOM 0 H LYS A 39 13.190 13.560 -7.044 1.00 0.00 H new ATOM 0 HA LYS A 39 12.199 15.165 -9.329 1.00 0.00 H new ATOM 0 HB2 LYS A 39 12.455 15.772 -6.385 1.00 0.00 H new ATOM 0 HB3 LYS A 39 12.676 17.068 -7.544 1.00 0.00 H new ATOM 0 HG2 LYS A 39 10.410 17.245 -7.093 1.00 0.00 H new ATOM 0 HG3 LYS A 39 10.391 16.253 -8.537 1.00 0.00 H new ATOM 0 HD2 LYS A 39 8.982 15.010 -7.189 1.00 0.00 H new ATOM 0 HD3 LYS A 39 10.511 14.244 -6.808 1.00 0.00 H new ATOM 0 HE2 LYS A 39 9.445 16.580 -5.188 1.00 0.00 H new ATOM 0 HE3 LYS A 39 8.988 14.926 -4.833 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 10.800 15.187 -3.490 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 11.563 14.555 -4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 11.612 16.224 -4.561 1.00 0.00 H new ATOM 578 N PRO A 40 14.431 16.384 -9.636 1.00 0.00 N ATOM 579 CA PRO A 40 15.772 16.822 -10.035 1.00 0.00 C ATOM 580 C PRO A 40 16.473 17.616 -8.937 1.00 0.00 C ATOM 581 O PRO A 40 15.850 18.018 -7.955 1.00 0.00 O ATOM 582 CB PRO A 40 15.507 17.712 -11.251 1.00 0.00 C ATOM 583 CG PRO A 40 14.113 18.204 -11.065 1.00 0.00 C ATOM 584 CD PRO A 40 13.372 17.094 -10.372 1.00 0.00 C ATOM 0 HA PRO A 40 16.431 15.979 -10.242 1.00 0.00 H new ATOM 0 HB2 PRO A 40 16.216 18.539 -11.298 1.00 0.00 H new ATOM 0 HB3 PRO A 40 15.608 17.152 -12.181 1.00 0.00 H new ATOM 0 HG2 PRO A 40 14.097 19.116 -10.468 1.00 0.00 H new ATOM 0 HG3 PRO A 40 13.652 18.442 -12.024 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.606 17.481 -9.700 1.00 0.00 H new ATOM 0 HD3 PRO A 40 12.870 16.440 -11.085 1.00 0.00 H new ATOM 592 N SER A 41 17.772 17.837 -9.110 1.00 0.00 N ATOM 593 CA SER A 41 18.559 18.579 -8.132 1.00 0.00 C ATOM 594 C SER A 41 17.955 19.958 -7.885 1.00 0.00 C ATOM 595 O SER A 41 17.492 20.621 -8.812 1.00 0.00 O ATOM 596 CB SER A 41 20.005 18.721 -8.611 1.00 0.00 C ATOM 597 OG SER A 41 20.097 19.630 -9.694 1.00 0.00 O ATOM 0 H SER A 41 18.302 17.513 -9.919 1.00 0.00 H new ATOM 0 HA SER A 41 18.548 18.023 -7.195 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.632 19.066 -7.788 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.387 17.747 -8.916 1.00 0.00 H new ATOM 0 HG SER A 41 21.031 19.704 -9.980 1.00 0.00 H new ATOM 603 N GLY A 42 17.965 20.384 -6.625 1.00 0.00 N ATOM 604 CA GLY A 42 17.417 21.682 -6.277 1.00 0.00 C ATOM 605 C GLY A 42 18.304 22.447 -5.314 1.00 0.00 C ATOM 606 O GLY A 42 18.848 21.889 -4.361 1.00 0.00 O ATOM 0 H GLY A 42 18.343 19.854 -5.840 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.279 22.270 -7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 42 16.431 21.549 -5.831 1.00 0.00 H new ATOM 610 N PRO A 43 18.461 23.756 -5.561 1.00 0.00 N ATOM 611 CA PRO A 43 19.288 24.626 -4.720 1.00 0.00 C ATOM 612 C PRO A 43 18.673 24.859 -3.345 1.00 0.00 C ATOM 613 O PRO A 43 19.274 25.506 -2.487 1.00 0.00 O ATOM 614 CB PRO A 43 19.342 25.936 -5.511 1.00 0.00 C ATOM 615 CG PRO A 43 18.105 25.928 -6.341 1.00 0.00 C ATOM 616 CD PRO A 43 17.842 24.487 -6.679 1.00 0.00 C ATOM 0 HA PRO A 43 20.267 24.190 -4.522 1.00 0.00 H new ATOM 0 HB2 PRO A 43 19.367 26.799 -4.846 1.00 0.00 H new ATOM 0 HB3 PRO A 43 20.236 25.987 -6.133 1.00 0.00 H new ATOM 0 HG2 PRO A 43 17.266 26.360 -5.795 1.00 0.00 H new ATOM 0 HG3 PRO A 43 18.238 26.523 -7.245 1.00 0.00 H new ATOM 0 HD2 PRO A 43 16.774 24.280 -6.752 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.287 24.211 -7.635 1.00 0.00 H new ATOM 624 N SER A 44 17.472 24.328 -3.141 1.00 0.00 N ATOM 625 CA SER A 44 16.774 24.481 -1.870 1.00 0.00 C ATOM 626 C SER A 44 17.272 23.462 -0.850 1.00 0.00 C ATOM 627 O SER A 44 17.822 22.422 -1.212 1.00 0.00 O ATOM 628 CB SER A 44 15.265 24.323 -2.070 1.00 0.00 C ATOM 629 OG SER A 44 14.964 23.109 -2.738 1.00 0.00 O ATOM 0 H SER A 44 16.962 23.788 -3.840 1.00 0.00 H new ATOM 0 HA SER A 44 16.980 25.481 -1.489 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.762 24.344 -1.103 1.00 0.00 H new ATOM 0 HB3 SER A 44 14.881 25.164 -2.647 1.00 0.00 H new ATOM 0 HG SER A 44 13.994 23.030 -2.852 1.00 0.00 H new ATOM 635 N SER A 45 17.076 23.769 0.428 1.00 0.00 N ATOM 636 CA SER A 45 17.509 22.883 1.503 1.00 0.00 C ATOM 637 C SER A 45 16.609 23.033 2.726 1.00 0.00 C ATOM 638 O SER A 45 15.769 23.929 2.786 1.00 0.00 O ATOM 639 CB SER A 45 18.960 23.180 1.884 1.00 0.00 C ATOM 640 OG SER A 45 19.091 24.487 2.414 1.00 0.00 O ATOM 0 H SER A 45 16.620 24.625 0.745 1.00 0.00 H new ATOM 0 HA SER A 45 17.438 21.856 1.145 1.00 0.00 H new ATOM 0 HB2 SER A 45 19.303 22.451 2.618 1.00 0.00 H new ATOM 0 HB3 SER A 45 19.598 23.074 1.007 1.00 0.00 H new ATOM 0 HG SER A 45 20.028 24.651 2.651 1.00 0.00 H new ATOM 646 N GLY A 46 16.793 22.147 3.700 1.00 0.00 N ATOM 647 CA GLY A 46 15.992 22.196 4.909 1.00 0.00 C ATOM 648 C GLY A 46 16.322 23.396 5.775 1.00 0.00 C ATOM 649 O GLY A 46 15.790 24.477 5.528 1.00 0.00 O ATOM 0 H GLY A 46 17.483 21.396 3.673 1.00 0.00 H new ATOM 0 HA2 GLY A 46 14.936 22.225 4.641 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.150 21.283 5.483 1.00 0.00 H new TER 653 GLY A 46 HETATM 654 ZN ZN A 181 3.043 1.836 -0.032 1.00 0.00 ZN