USER MOD reduce.3.24.130724 H: found=0, std=0, add=311, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 308 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 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 24 GLN : amide:sc= -2.78! C(o=-9.1!,f=-18!) USER MOD Set 1.2: A 27 HIS : no HD1:sc= -6.33! C(o=-9.1!,f=-14!) 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 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -1.76! C(o=-1.8!,f=-4.3!) USER MOD Single : A 20 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0249) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -1.41! C(o=-1.4!,f=-5.8!) USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 36 THR OG1 : rot 37:sc= 0.224 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 60:sc= 0.219 USER MOD Single : A 45 SER OG : rot 100:sc= 0.428 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.097 -25.079 19.301 1.00 0.00 N ATOM 2 CA GLY A 1 9.782 -24.414 18.050 1.00 0.00 C ATOM 3 C GLY A 1 8.293 -24.382 17.769 1.00 0.00 C ATOM 4 O GLY A 1 7.610 -25.399 17.885 1.00 0.00 O ATOM 0 H1 GLY A 1 11.127 -25.074 19.447 1.00 0.00 H new ATOM 0 H2 GLY A 1 9.634 -24.579 20.086 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.757 -26.061 19.267 1.00 0.00 H new ATOM 0 HA2 GLY A 1 10.165 -23.394 18.078 1.00 0.00 H new ATOM 0 HA3 GLY A 1 10.292 -24.924 17.233 1.00 0.00 H new ATOM 8 N SER A 2 7.787 -23.209 17.401 1.00 0.00 N ATOM 9 CA SER A 2 6.368 -23.047 17.108 1.00 0.00 C ATOM 10 C SER A 2 6.137 -22.884 15.609 1.00 0.00 C ATOM 11 O SER A 2 7.051 -22.529 14.864 1.00 0.00 O ATOM 12 CB SER A 2 5.807 -21.836 17.856 1.00 0.00 C ATOM 13 OG SER A 2 6.473 -20.645 17.472 1.00 0.00 O ATOM 0 H SER A 2 8.339 -22.357 17.299 1.00 0.00 H new ATOM 0 HA SER A 2 5.849 -23.945 17.442 1.00 0.00 H new ATOM 0 HB2 SER A 2 4.740 -21.741 17.653 1.00 0.00 H new ATOM 0 HB3 SER A 2 5.915 -21.986 18.930 1.00 0.00 H new ATOM 0 HG SER A 2 6.095 -19.886 17.963 1.00 0.00 H new ATOM 19 N SER A 3 4.909 -23.147 15.174 1.00 0.00 N ATOM 20 CA SER A 3 4.558 -23.034 13.763 1.00 0.00 C ATOM 21 C SER A 3 4.664 -21.587 13.291 1.00 0.00 C ATOM 22 O SER A 3 4.257 -20.662 13.992 1.00 0.00 O ATOM 23 CB SER A 3 3.140 -23.557 13.525 1.00 0.00 C ATOM 24 OG SER A 3 2.171 -22.648 14.018 1.00 0.00 O ATOM 0 H SER A 3 4.141 -23.440 15.778 1.00 0.00 H new ATOM 0 HA SER A 3 5.262 -23.638 13.190 1.00 0.00 H new ATOM 0 HB2 SER A 3 2.983 -23.718 12.458 1.00 0.00 H new ATOM 0 HB3 SER A 3 3.019 -24.523 14.014 1.00 0.00 H new ATOM 0 HG SER A 3 1.273 -23.005 13.852 1.00 0.00 H new ATOM 30 N GLY A 4 5.214 -21.400 12.095 1.00 0.00 N ATOM 31 CA GLY A 4 5.364 -20.064 11.548 1.00 0.00 C ATOM 32 C GLY A 4 4.038 -19.449 11.148 1.00 0.00 C ATOM 33 O GLY A 4 3.060 -19.528 11.891 1.00 0.00 O ATOM 0 H GLY A 4 5.558 -22.150 11.495 1.00 0.00 H new ATOM 0 HA2 GLY A 4 5.849 -19.425 12.286 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.020 -20.102 10.678 1.00 0.00 H new ATOM 37 N SER A 5 4.005 -18.831 9.971 1.00 0.00 N ATOM 38 CA SER A 5 2.790 -18.195 9.476 1.00 0.00 C ATOM 39 C SER A 5 2.429 -18.718 8.089 1.00 0.00 C ATOM 40 O SER A 5 3.273 -19.270 7.383 1.00 0.00 O ATOM 41 CB SER A 5 2.967 -16.676 9.430 1.00 0.00 C ATOM 42 OG SER A 5 3.722 -16.285 8.297 1.00 0.00 O ATOM 0 H SER A 5 4.806 -18.758 9.343 1.00 0.00 H new ATOM 0 HA SER A 5 1.977 -18.439 10.160 1.00 0.00 H new ATOM 0 HB2 SER A 5 1.990 -16.193 9.404 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.466 -16.337 10.338 1.00 0.00 H new ATOM 0 HG SER A 5 3.820 -15.310 8.290 1.00 0.00 H new ATOM 48 N SER A 6 1.169 -18.540 7.706 1.00 0.00 N ATOM 49 CA SER A 6 0.693 -18.998 6.406 1.00 0.00 C ATOM 50 C SER A 6 0.238 -17.820 5.549 1.00 0.00 C ATOM 51 O SER A 6 -0.948 -17.496 5.500 1.00 0.00 O ATOM 52 CB SER A 6 -0.457 -19.991 6.580 1.00 0.00 C ATOM 53 OG SER A 6 -0.086 -21.056 7.439 1.00 0.00 O ATOM 0 H SER A 6 0.459 -18.082 8.277 1.00 0.00 H new ATOM 0 HA SER A 6 1.519 -19.497 5.899 1.00 0.00 H new ATOM 0 HB2 SER A 6 -1.327 -19.477 6.988 1.00 0.00 H new ATOM 0 HB3 SER A 6 -0.749 -20.388 5.608 1.00 0.00 H new ATOM 0 HG SER A 6 -0.839 -21.676 7.535 1.00 0.00 H new ATOM 59 N GLY A 7 1.190 -17.184 4.874 1.00 0.00 N ATOM 60 CA GLY A 7 0.869 -16.049 4.028 1.00 0.00 C ATOM 61 C GLY A 7 -0.160 -16.390 2.968 1.00 0.00 C ATOM 62 O GLY A 7 0.189 -16.819 1.868 1.00 0.00 O ATOM 0 H GLY A 7 2.179 -17.434 4.898 1.00 0.00 H new ATOM 0 HA2 GLY A 7 0.493 -15.234 4.646 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.778 -15.690 3.546 1.00 0.00 H new ATOM 66 N THR A 8 -1.434 -16.199 3.298 1.00 0.00 N ATOM 67 CA THR A 8 -2.516 -16.492 2.368 1.00 0.00 C ATOM 68 C THR A 8 -3.627 -15.452 2.472 1.00 0.00 C ATOM 69 O THR A 8 -4.169 -15.215 3.550 1.00 0.00 O ATOM 70 CB THR A 8 -3.112 -17.890 2.620 1.00 0.00 C ATOM 71 OG1 THR A 8 -2.068 -18.869 2.650 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.122 -18.250 1.542 1.00 0.00 C ATOM 0 H THR A 8 -1.741 -15.842 4.203 1.00 0.00 H new ATOM 0 HA THR A 8 -2.087 -16.464 1.366 1.00 0.00 H new ATOM 0 HB THR A 8 -3.623 -17.875 3.583 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.455 -19.755 2.812 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.529 -19.241 1.741 1.00 0.00 H new ATOM 0 HG22 THR A 8 -4.930 -17.519 1.542 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.631 -18.248 0.569 1.00 0.00 H new ATOM 80 N GLY A 9 -3.960 -14.834 1.343 1.00 0.00 N ATOM 81 CA GLY A 9 -5.006 -13.828 1.329 1.00 0.00 C ATOM 82 C GLY A 9 -4.461 -12.424 1.503 1.00 0.00 C ATOM 83 O GLY A 9 -3.509 -12.210 2.253 1.00 0.00 O ATOM 0 H GLY A 9 -3.524 -15.012 0.438 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -5.552 -13.889 0.387 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -5.720 -14.039 2.125 1.00 0.00 H new ATOM 87 N GLU A 10 -5.064 -11.466 0.807 1.00 0.00 N ATOM 88 CA GLU A 10 -4.631 -10.076 0.887 1.00 0.00 C ATOM 89 C GLU A 10 -5.649 -9.150 0.227 1.00 0.00 C ATOM 90 O GLU A 10 -6.204 -9.467 -0.825 1.00 0.00 O ATOM 91 CB GLU A 10 -3.264 -9.906 0.221 1.00 0.00 C ATOM 92 CG GLU A 10 -3.295 -10.081 -1.288 1.00 0.00 C ATOM 93 CD GLU A 10 -1.928 -9.920 -1.923 1.00 0.00 C ATOM 94 OE1 GLU A 10 -0.922 -10.228 -1.250 1.00 0.00 O ATOM 95 OE2 GLU A 10 -1.863 -9.484 -3.091 1.00 0.00 O ATOM 0 H GLU A 10 -5.854 -11.627 0.182 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.550 -9.807 1.940 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.876 -8.915 0.455 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -2.569 -10.629 0.648 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.688 -11.069 -1.527 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -3.980 -9.352 -1.720 1.00 0.00 H new ATOM 102 N LYS A 11 -5.889 -8.003 0.853 1.00 0.00 N ATOM 103 CA LYS A 11 -6.839 -7.029 0.328 1.00 0.00 C ATOM 104 C LYS A 11 -6.302 -6.373 -0.940 1.00 0.00 C ATOM 105 O LYS A 11 -5.093 -6.292 -1.161 1.00 0.00 O ATOM 106 CB LYS A 11 -7.138 -5.959 1.381 1.00 0.00 C ATOM 107 CG LYS A 11 -8.302 -6.310 2.292 1.00 0.00 C ATOM 108 CD LYS A 11 -7.872 -7.243 3.412 1.00 0.00 C ATOM 109 CE LYS A 11 -9.054 -8.014 3.980 1.00 0.00 C ATOM 110 NZ LYS A 11 -9.784 -7.228 5.013 1.00 0.00 N ATOM 0 H LYS A 11 -5.439 -7.725 1.725 1.00 0.00 H new ATOM 0 HA LYS A 11 -7.761 -7.555 0.081 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.247 -5.800 1.989 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.353 -5.016 0.878 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -8.720 -5.398 2.718 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -9.093 -6.781 1.708 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.126 -7.943 3.037 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.397 -6.666 4.206 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.738 -8.277 3.173 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.702 -8.949 4.416 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -10.582 -7.788 5.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.138 -6.999 5.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -10.142 -6.348 4.591 1.00 0.00 H new ATOM 124 N PRO A 12 -7.218 -5.891 -1.792 1.00 0.00 N ATOM 125 CA PRO A 12 -6.860 -5.232 -3.051 1.00 0.00 C ATOM 126 C PRO A 12 -6.209 -3.871 -2.828 1.00 0.00 C ATOM 127 O PRO A 12 -5.896 -3.158 -3.782 1.00 0.00 O ATOM 128 CB PRO A 12 -8.205 -5.072 -3.764 1.00 0.00 C ATOM 129 CG PRO A 12 -9.214 -5.050 -2.668 1.00 0.00 C ATOM 130 CD PRO A 12 -8.676 -5.953 -1.592 1.00 0.00 C ATOM 0 HA PRO A 12 -6.128 -5.807 -3.618 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -8.236 -4.153 -4.349 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.388 -5.896 -4.454 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -9.359 -4.037 -2.291 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -10.183 -5.400 -3.023 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -8.960 -5.607 -0.598 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -9.053 -6.970 -1.696 1.00 0.00 H new ATOM 138 N TYR A 13 -6.009 -3.516 -1.564 1.00 0.00 N ATOM 139 CA TYR A 13 -5.398 -2.239 -1.216 1.00 0.00 C ATOM 140 C TYR A 13 -3.999 -2.443 -0.643 1.00 0.00 C ATOM 141 O TYR A 13 -3.692 -1.985 0.458 1.00 0.00 O ATOM 142 CB TYR A 13 -6.270 -1.491 -0.206 1.00 0.00 C ATOM 143 CG TYR A 13 -7.504 -0.866 -0.818 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.287 -1.570 -1.724 1.00 0.00 C ATOM 145 CD2 TYR A 13 -7.887 0.428 -0.488 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.414 -1.003 -2.286 1.00 0.00 C ATOM 147 CE2 TYR A 13 -9.014 1.003 -1.044 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.774 0.284 -1.942 1.00 0.00 C ATOM 149 OH TYR A 13 -10.897 0.852 -2.498 1.00 0.00 O ATOM 0 H TYR A 13 -6.261 -4.095 -0.763 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.316 -1.645 -2.126 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.575 -2.182 0.580 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.675 -0.711 0.268 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.010 -2.578 -1.994 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -7.294 0.994 0.215 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.010 -1.564 -2.991 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -9.298 2.010 -0.777 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.010 1.761 -2.150 1.00 0.00 H new ATOM 159 N LYS A 14 -3.152 -3.134 -1.399 1.00 0.00 N ATOM 160 CA LYS A 14 -1.784 -3.399 -0.971 1.00 0.00 C ATOM 161 C LYS A 14 -0.813 -2.413 -1.612 1.00 0.00 C ATOM 162 O LYS A 14 -0.917 -2.106 -2.800 1.00 0.00 O ATOM 163 CB LYS A 14 -1.383 -4.831 -1.330 1.00 0.00 C ATOM 164 CG LYS A 14 0.113 -5.082 -1.252 1.00 0.00 C ATOM 165 CD LYS A 14 0.420 -6.553 -1.026 1.00 0.00 C ATOM 166 CE LYS A 14 1.875 -6.872 -1.336 1.00 0.00 C ATOM 167 NZ LYS A 14 2.221 -8.278 -0.985 1.00 0.00 N ATOM 0 H LYS A 14 -3.390 -3.521 -2.312 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.739 -3.276 0.111 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -1.894 -5.521 -0.659 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.728 -5.054 -2.340 1.00 0.00 H new ATOM 0 HG2 LYS A 14 0.588 -4.748 -2.175 1.00 0.00 H new ATOM 0 HG3 LYS A 14 0.540 -4.491 -0.442 1.00 0.00 H new ATOM 0 HD2 LYS A 14 0.201 -6.817 0.009 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -0.229 -7.162 -1.655 1.00 0.00 H new ATOM 0 HE2 LYS A 14 2.066 -6.705 -2.396 1.00 0.00 H new ATOM 0 HE3 LYS A 14 2.522 -6.190 -0.784 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.220 -8.456 -1.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.063 -8.431 0.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.621 -8.930 -1.530 1.00 0.00 H new ATOM 181 N CYS A 15 0.132 -1.919 -0.818 1.00 0.00 N ATOM 182 CA CYS A 15 1.123 -0.968 -1.308 1.00 0.00 C ATOM 183 C CYS A 15 2.162 -1.667 -2.180 1.00 0.00 C ATOM 184 O CYS A 15 2.381 -2.871 -2.059 1.00 0.00 O ATOM 185 CB CYS A 15 1.812 -0.269 -0.135 1.00 0.00 C ATOM 186 SG CYS A 15 3.262 0.727 -0.611 1.00 0.00 S ATOM 0 H CYS A 15 0.232 -2.162 0.168 1.00 0.00 H new ATOM 0 HA CYS A 15 0.608 -0.223 -1.914 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.090 0.376 0.365 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.123 -1.021 0.590 1.00 0.00 H new ATOM 191 N ASN A 16 2.800 -0.900 -3.059 1.00 0.00 N ATOM 192 CA ASN A 16 3.816 -1.445 -3.952 1.00 0.00 C ATOM 193 C ASN A 16 5.216 -1.075 -3.473 1.00 0.00 C ATOM 194 O ASN A 16 6.165 -1.839 -3.648 1.00 0.00 O ATOM 195 CB ASN A 16 3.601 -0.931 -5.377 1.00 0.00 C ATOM 196 CG ASN A 16 4.829 -1.111 -6.249 1.00 0.00 C ATOM 197 OD1 ASN A 16 5.897 -0.575 -5.953 1.00 0.00 O ATOM 198 ND2 ASN A 16 4.681 -1.869 -7.329 1.00 0.00 N ATOM 0 H ASN A 16 2.631 0.100 -3.172 1.00 0.00 H new ATOM 0 HA ASN A 16 3.724 -2.531 -3.946 1.00 0.00 H new ATOM 0 HB2 ASN A 16 2.759 -1.457 -5.827 1.00 0.00 H new ATOM 0 HB3 ASN A 16 3.335 0.125 -5.343 1.00 0.00 H new ATOM 0 HD21 ASN A 16 5.472 -2.027 -7.953 1.00 0.00 H new ATOM 0 HD22 ASN A 16 3.776 -2.293 -7.534 1.00 0.00 H new ATOM 205 N GLU A 17 5.337 0.102 -2.866 1.00 0.00 N ATOM 206 CA GLU A 17 6.621 0.572 -2.361 1.00 0.00 C ATOM 207 C GLU A 17 7.246 -0.455 -1.421 1.00 0.00 C ATOM 208 O GLU A 17 8.337 -0.965 -1.677 1.00 0.00 O ATOM 209 CB GLU A 17 6.451 1.908 -1.635 1.00 0.00 C ATOM 210 CG GLU A 17 6.136 3.069 -2.562 1.00 0.00 C ATOM 211 CD GLU A 17 4.750 2.971 -3.170 1.00 0.00 C ATOM 212 OE1 GLU A 17 3.761 3.073 -2.415 1.00 0.00 O ATOM 213 OE2 GLU A 17 4.655 2.792 -4.403 1.00 0.00 O ATOM 0 H GLU A 17 4.562 0.747 -2.712 1.00 0.00 H new ATOM 0 HA GLU A 17 7.287 0.712 -3.212 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.651 1.813 -0.900 1.00 0.00 H new ATOM 0 HB3 GLU A 17 7.365 2.131 -1.084 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.221 4.004 -2.008 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.877 3.103 -3.360 1.00 0.00 H new ATOM 220 N CYS A 18 6.546 -0.753 -0.332 1.00 0.00 N ATOM 221 CA CYS A 18 7.030 -1.718 0.648 1.00 0.00 C ATOM 222 C CYS A 18 6.290 -3.046 0.516 1.00 0.00 C ATOM 223 O CYS A 18 6.905 -4.111 0.486 1.00 0.00 O ATOM 224 CB CYS A 18 6.860 -1.166 2.065 1.00 0.00 C ATOM 225 SG CYS A 18 5.133 -0.811 2.523 1.00 0.00 S ATOM 0 H CYS A 18 5.641 -0.340 -0.106 1.00 0.00 H new ATOM 0 HA CYS A 18 8.089 -1.892 0.457 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.273 -1.883 2.775 1.00 0.00 H new ATOM 0 HB3 CYS A 18 7.445 -0.251 2.160 1.00 0.00 H new ATOM 230 N GLY A 19 4.965 -2.974 0.437 1.00 0.00 N ATOM 231 CA GLY A 19 4.162 -4.176 0.309 1.00 0.00 C ATOM 232 C GLY A 19 3.204 -4.360 1.468 1.00 0.00 C ATOM 233 O GLY A 19 2.930 -5.485 1.886 1.00 0.00 O ATOM 0 H GLY A 19 4.433 -2.104 0.459 1.00 0.00 H new ATOM 0 HA2 GLY A 19 3.597 -4.134 -0.622 1.00 0.00 H new ATOM 0 HA3 GLY A 19 4.819 -5.043 0.244 1.00 0.00 H new ATOM 237 N LYS A 20 2.692 -3.251 1.992 1.00 0.00 N ATOM 238 CA LYS A 20 1.758 -3.293 3.111 1.00 0.00 C ATOM 239 C LYS A 20 0.333 -3.532 2.622 1.00 0.00 C ATOM 240 O LYS A 20 0.051 -3.433 1.427 1.00 0.00 O ATOM 241 CB LYS A 20 1.823 -1.987 3.906 1.00 0.00 C ATOM 242 CG LYS A 20 1.451 -2.147 5.369 1.00 0.00 C ATOM 243 CD LYS A 20 2.126 -1.096 6.235 1.00 0.00 C ATOM 244 CE LYS A 20 1.527 -1.056 7.632 1.00 0.00 C ATOM 245 NZ LYS A 20 1.699 -2.350 8.347 1.00 0.00 N ATOM 0 H LYS A 20 2.909 -2.311 1.659 1.00 0.00 H new ATOM 0 HA LYS A 20 2.045 -4.121 3.760 1.00 0.00 H new ATOM 0 HB2 LYS A 20 2.832 -1.580 3.839 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.154 -1.259 3.447 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.369 -2.072 5.481 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.738 -3.141 5.712 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.193 -1.309 6.302 1.00 0.00 H new ATOM 0 HD3 LYS A 20 2.025 -0.117 5.766 1.00 0.00 H new ATOM 0 HE2 LYS A 20 1.998 -0.258 8.206 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.466 -0.816 7.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.385 -2.246 9.333 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.130 -3.084 7.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.702 -2.625 8.330 1.00 0.00 H new ATOM 259 N VAL A 21 -0.563 -3.846 3.552 1.00 0.00 N ATOM 260 CA VAL A 21 -1.959 -4.097 3.216 1.00 0.00 C ATOM 261 C VAL A 21 -2.889 -3.209 4.035 1.00 0.00 C ATOM 262 O VAL A 21 -2.636 -2.944 5.211 1.00 0.00 O ATOM 263 CB VAL A 21 -2.337 -5.572 3.449 1.00 0.00 C ATOM 264 CG1 VAL A 21 -3.819 -5.791 3.187 1.00 0.00 C ATOM 265 CG2 VAL A 21 -1.491 -6.483 2.573 1.00 0.00 C ATOM 0 H VAL A 21 -0.347 -3.933 4.545 1.00 0.00 H new ATOM 0 HA VAL A 21 -2.077 -3.863 2.158 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.137 -5.821 4.491 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -4.068 -6.839 3.357 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -4.404 -5.165 3.861 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -4.049 -5.526 2.155 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -1.771 -7.521 2.750 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.657 -6.236 1.524 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -0.437 -6.345 2.816 1.00 0.00 H new ATOM 275 N PHE A 22 -3.968 -2.753 3.407 1.00 0.00 N ATOM 276 CA PHE A 22 -4.937 -1.895 4.078 1.00 0.00 C ATOM 277 C PHE A 22 -6.359 -2.237 3.643 1.00 0.00 C ATOM 278 O PHE A 22 -6.567 -3.013 2.710 1.00 0.00 O ATOM 279 CB PHE A 22 -4.640 -0.424 3.779 1.00 0.00 C ATOM 280 CG PHE A 22 -3.187 -0.068 3.907 1.00 0.00 C ATOM 281 CD1 PHE A 22 -2.313 -0.278 2.853 1.00 0.00 C ATOM 282 CD2 PHE A 22 -2.695 0.478 5.082 1.00 0.00 C ATOM 283 CE1 PHE A 22 -0.975 0.048 2.969 1.00 0.00 C ATOM 284 CE2 PHE A 22 -1.358 0.807 5.204 1.00 0.00 C ATOM 285 CZ PHE A 22 -0.497 0.592 4.145 1.00 0.00 C ATOM 0 H PHE A 22 -4.193 -2.963 2.435 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.854 -2.065 5.151 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.975 -0.192 2.768 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.220 0.201 4.458 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.681 -0.701 1.930 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.364 0.648 5.912 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.304 -0.123 2.140 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.987 1.231 6.125 1.00 0.00 H new ATOM 0 HZ PHE A 22 0.548 0.849 4.237 1.00 0.00 H new ATOM 295 N THR A 23 -7.338 -1.652 4.327 1.00 0.00 N ATOM 296 CA THR A 23 -8.740 -1.895 4.015 1.00 0.00 C ATOM 297 C THR A 23 -9.383 -0.667 3.380 1.00 0.00 C ATOM 298 O THR A 23 -10.283 -0.786 2.549 1.00 0.00 O ATOM 299 CB THR A 23 -9.538 -2.284 5.274 1.00 0.00 C ATOM 300 OG1 THR A 23 -10.905 -2.536 4.930 1.00 0.00 O ATOM 301 CG2 THR A 23 -9.467 -1.183 6.321 1.00 0.00 C ATOM 0 H THR A 23 -7.185 -1.006 5.101 1.00 0.00 H new ATOM 0 HA THR A 23 -8.766 -2.723 3.307 1.00 0.00 H new ATOM 0 HB THR A 23 -9.097 -3.189 5.691 1.00 0.00 H new ATOM 0 HG1 THR A 23 -11.405 -2.784 5.736 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.038 -1.480 7.201 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.427 -1.015 6.603 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.885 -0.264 5.911 1.00 0.00 H new ATOM 309 N GLN A 24 -8.914 0.512 3.775 1.00 0.00 N ATOM 310 CA GLN A 24 -9.444 1.762 3.244 1.00 0.00 C ATOM 311 C GLN A 24 -8.358 2.547 2.514 1.00 0.00 C ATOM 312 O GLN A 24 -7.235 2.670 3.000 1.00 0.00 O ATOM 313 CB GLN A 24 -10.033 2.611 4.371 1.00 0.00 C ATOM 314 CG GLN A 24 -10.092 4.095 4.048 1.00 0.00 C ATOM 315 CD GLN A 24 -10.957 4.871 5.023 1.00 0.00 C ATOM 316 OE1 GLN A 24 -10.476 5.760 5.726 1.00 0.00 O ATOM 317 NE2 GLN A 24 -12.241 4.537 5.069 1.00 0.00 N ATOM 0 H GLN A 24 -8.168 0.628 4.461 1.00 0.00 H new ATOM 0 HA GLN A 24 -10.233 1.519 2.532 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -11.039 2.256 4.594 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -9.437 2.467 5.272 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -9.082 4.505 4.058 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -10.480 4.228 3.038 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -12.596 3.794 4.468 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -12.872 5.024 5.705 1.00 0.00 H new ATOM 326 N ASN A 25 -8.703 3.076 1.345 1.00 0.00 N ATOM 327 CA ASN A 25 -7.757 3.849 0.547 1.00 0.00 C ATOM 328 C ASN A 25 -7.061 4.904 1.401 1.00 0.00 C ATOM 329 O ASN A 25 -5.833 4.948 1.473 1.00 0.00 O ATOM 330 CB ASN A 25 -8.475 4.518 -0.626 1.00 0.00 C ATOM 331 CG ASN A 25 -7.681 5.672 -1.207 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.442 6.676 -0.536 1.00 0.00 O ATOM 333 ND2 ASN A 25 -7.268 5.534 -2.462 1.00 0.00 N ATOM 0 H ASN A 25 -9.630 2.984 0.929 1.00 0.00 H new ATOM 0 HA ASN A 25 -7.002 3.165 0.159 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.659 3.778 -1.405 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -9.448 4.880 -0.294 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -6.730 6.278 -2.907 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.489 4.684 -2.981 1.00 0.00 H new ATOM 340 N SER A 26 -7.854 5.753 2.046 1.00 0.00 N ATOM 341 CA SER A 26 -7.315 6.811 2.893 1.00 0.00 C ATOM 342 C SER A 26 -6.154 6.293 3.736 1.00 0.00 C ATOM 343 O SER A 26 -5.100 6.924 3.816 1.00 0.00 O ATOM 344 CB SER A 26 -8.409 7.373 3.802 1.00 0.00 C ATOM 345 OG SER A 26 -7.973 8.553 4.456 1.00 0.00 O ATOM 0 H SER A 26 -8.873 5.729 1.998 1.00 0.00 H new ATOM 0 HA SER A 26 -6.945 7.607 2.247 1.00 0.00 H new ATOM 0 HB2 SER A 26 -9.301 7.588 3.213 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.690 6.625 4.544 1.00 0.00 H new ATOM 0 HG SER A 26 -8.691 8.893 5.030 1.00 0.00 H new ATOM 351 N HIS A 27 -6.355 5.138 4.363 1.00 0.00 N ATOM 352 CA HIS A 27 -5.325 4.533 5.200 1.00 0.00 C ATOM 353 C HIS A 27 -4.115 4.126 4.364 1.00 0.00 C ATOM 354 O HIS A 27 -2.976 4.189 4.830 1.00 0.00 O ATOM 355 CB HIS A 27 -5.885 3.315 5.935 1.00 0.00 C ATOM 356 CG HIS A 27 -7.235 3.549 6.539 1.00 0.00 C ATOM 357 ND1 HIS A 27 -8.012 2.536 7.060 1.00 0.00 N ATOM 358 CD2 HIS A 27 -7.945 4.689 6.706 1.00 0.00 C ATOM 359 CE1 HIS A 27 -9.143 3.043 7.519 1.00 0.00 C ATOM 360 NE2 HIS A 27 -9.127 4.348 7.317 1.00 0.00 N ATOM 0 H HIS A 27 -7.221 4.603 4.307 1.00 0.00 H new ATOM 0 HA HIS A 27 -5.006 5.274 5.932 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -5.947 2.478 5.239 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -5.189 3.024 6.722 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -7.639 5.682 6.413 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.944 2.485 7.981 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -9.871 4.997 7.573 1.00 0.00 H new ATOM 368 N LEU A 28 -4.369 3.708 3.129 1.00 0.00 N ATOM 369 CA LEU A 28 -3.301 3.289 2.228 1.00 0.00 C ATOM 370 C LEU A 28 -2.585 4.498 1.634 1.00 0.00 C ATOM 371 O LEU A 28 -1.406 4.726 1.902 1.00 0.00 O ATOM 372 CB LEU A 28 -3.866 2.415 1.107 1.00 0.00 C ATOM 373 CG LEU A 28 -2.991 2.272 -0.138 1.00 0.00 C ATOM 374 CD1 LEU A 28 -1.685 1.571 0.205 1.00 0.00 C ATOM 375 CD2 LEU A 28 -3.734 1.515 -1.229 1.00 0.00 C ATOM 0 H LEU A 28 -5.305 3.650 2.729 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.580 2.709 2.804 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.055 1.420 1.510 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.829 2.825 0.804 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.758 3.269 -0.511 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.075 1.478 -0.694 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.145 2.153 0.952 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.898 0.579 0.603 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.095 1.423 -2.108 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.998 0.521 -0.867 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.641 2.058 -1.495 1.00 0.00 H new ATOM 387 N ALA A 29 -3.307 5.270 0.829 1.00 0.00 N ATOM 388 CA ALA A 29 -2.742 6.458 0.200 1.00 0.00 C ATOM 389 C ALA A 29 -1.847 7.220 1.172 1.00 0.00 C ATOM 390 O ALA A 29 -0.693 7.517 0.866 1.00 0.00 O ATOM 391 CB ALA A 29 -3.852 7.360 -0.317 1.00 0.00 C ATOM 0 H ALA A 29 -4.285 5.094 0.597 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.129 6.137 -0.642 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.416 8.243 -0.784 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.449 6.819 -1.051 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -4.489 7.666 0.513 1.00 0.00 H new ATOM 397 N ARG A 30 -2.389 7.535 2.344 1.00 0.00 N ATOM 398 CA ARG A 30 -1.640 8.265 3.360 1.00 0.00 C ATOM 399 C ARG A 30 -0.332 7.552 3.689 1.00 0.00 C ATOM 400 O ARG A 30 0.718 8.183 3.811 1.00 0.00 O ATOM 401 CB ARG A 30 -2.481 8.423 4.629 1.00 0.00 C ATOM 402 CG ARG A 30 -2.476 7.192 5.520 1.00 0.00 C ATOM 403 CD ARG A 30 -3.203 7.450 6.830 1.00 0.00 C ATOM 404 NE ARG A 30 -2.426 8.299 7.729 1.00 0.00 N ATOM 405 CZ ARG A 30 -2.577 8.305 9.049 1.00 0.00 C ATOM 406 NH1 ARG A 30 -3.471 7.511 9.620 1.00 0.00 N ATOM 407 NH2 ARG A 30 -1.832 9.107 9.799 1.00 0.00 N ATOM 0 H ARG A 30 -3.343 7.296 2.613 1.00 0.00 H new ATOM 0 HA ARG A 30 -1.405 9.252 2.963 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -2.108 9.275 5.198 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -3.509 8.653 4.347 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -2.950 6.361 4.997 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -1.448 6.894 5.726 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -4.163 7.923 6.625 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -3.414 6.500 7.321 1.00 0.00 H new ATOM 0 HE ARG A 30 -1.729 8.922 7.321 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -4.045 6.893 9.046 1.00 0.00 H new ATOM 0 HH12 ARG A 30 -3.585 7.517 10.634 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -1.143 9.719 9.362 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -1.948 9.111 10.812 1.00 0.00 H new ATOM 421 N HIS A 31 -0.404 6.232 3.832 1.00 0.00 N ATOM 422 CA HIS A 31 0.774 5.432 4.148 1.00 0.00 C ATOM 423 C HIS A 31 1.851 5.607 3.081 1.00 0.00 C ATOM 424 O HIS A 31 2.995 5.940 3.389 1.00 0.00 O ATOM 425 CB HIS A 31 0.397 3.955 4.270 1.00 0.00 C ATOM 426 CG HIS A 31 1.513 3.021 3.920 1.00 0.00 C ATOM 427 ND1 HIS A 31 2.513 2.677 4.805 1.00 0.00 N ATOM 428 CD2 HIS A 31 1.783 2.355 2.773 1.00 0.00 C ATOM 429 CE1 HIS A 31 3.351 1.842 4.217 1.00 0.00 C ATOM 430 NE2 HIS A 31 2.930 1.630 2.983 1.00 0.00 N ATOM 0 H HIS A 31 -1.265 5.694 3.734 1.00 0.00 H new ATOM 0 HA HIS A 31 1.172 5.778 5.102 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.073 3.754 5.291 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -0.454 3.751 3.620 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.593 3.015 5.764 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.204 2.388 1.862 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.230 1.407 4.668 1.00 0.00 H new ATOM 438 N ARG A 32 1.477 5.380 1.826 1.00 0.00 N ATOM 439 CA ARG A 32 2.411 5.511 0.714 1.00 0.00 C ATOM 440 C ARG A 32 3.232 6.791 0.842 1.00 0.00 C ATOM 441 O ARG A 32 4.353 6.874 0.342 1.00 0.00 O ATOM 442 CB ARG A 32 1.657 5.507 -0.616 1.00 0.00 C ATOM 443 CG ARG A 32 0.780 4.282 -0.816 1.00 0.00 C ATOM 444 CD ARG A 32 0.211 4.227 -2.225 1.00 0.00 C ATOM 445 NE ARG A 32 -0.611 5.396 -2.529 1.00 0.00 N ATOM 446 CZ ARG A 32 -1.291 5.541 -3.661 1.00 0.00 C ATOM 447 NH1 ARG A 32 -1.249 4.596 -4.590 1.00 0.00 N ATOM 448 NH2 ARG A 32 -2.016 6.634 -3.865 1.00 0.00 N ATOM 0 H ARG A 32 0.533 5.104 1.554 1.00 0.00 H new ATOM 0 HA ARG A 32 3.091 4.659 0.741 1.00 0.00 H new ATOM 0 HB2 ARG A 32 1.036 6.401 -0.675 1.00 0.00 H new ATOM 0 HB3 ARG A 32 2.377 5.565 -1.432 1.00 0.00 H new ATOM 0 HG2 ARG A 32 1.362 3.381 -0.622 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -0.036 4.296 -0.093 1.00 0.00 H new ATOM 0 HD2 ARG A 32 1.028 4.161 -2.944 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -0.387 3.323 -2.339 1.00 0.00 H new ATOM 0 HE ARG A 32 -0.666 6.141 -1.835 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -0.693 3.754 -4.437 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -1.772 4.711 -5.458 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -2.051 7.363 -3.152 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -2.538 6.745 -4.734 1.00 0.00 H new ATOM 462 N GLY A 33 2.664 7.788 1.515 1.00 0.00 N ATOM 463 CA GLY A 33 3.357 9.050 1.696 1.00 0.00 C ATOM 464 C GLY A 33 4.751 8.870 2.263 1.00 0.00 C ATOM 465 O GLY A 33 5.686 9.565 1.863 1.00 0.00 O ATOM 0 H GLY A 33 1.737 7.744 1.938 1.00 0.00 H new ATOM 0 HA2 GLY A 33 3.422 9.566 0.738 1.00 0.00 H new ATOM 0 HA3 GLY A 33 2.776 9.687 2.363 1.00 0.00 H new ATOM 469 N ILE A 34 4.892 7.937 3.199 1.00 0.00 N ATOM 470 CA ILE A 34 6.182 7.670 3.823 1.00 0.00 C ATOM 471 C ILE A 34 7.265 7.452 2.772 1.00 0.00 C ATOM 472 O ILE A 34 8.426 7.809 2.979 1.00 0.00 O ATOM 473 CB ILE A 34 6.117 6.435 4.741 1.00 0.00 C ATOM 474 CG1 ILE A 34 6.046 5.155 3.907 1.00 0.00 C ATOM 475 CG2 ILE A 34 4.921 6.532 5.676 1.00 0.00 C ATOM 476 CD1 ILE A 34 6.001 3.892 4.739 1.00 0.00 C ATOM 0 H ILE A 34 4.129 7.354 3.542 1.00 0.00 H new ATOM 0 HA ILE A 34 6.431 8.546 4.422 1.00 0.00 H new ATOM 0 HB ILE A 34 7.024 6.402 5.345 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.161 5.194 3.272 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.911 5.114 3.245 1.00 0.00 H new ATOM 0 HG21 ILE A 34 4.889 5.652 6.318 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.012 7.427 6.291 1.00 0.00 H new ATOM 0 HG23 ILE A 34 4.004 6.587 5.089 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.951 3.024 4.081 1.00 0.00 H new ATOM 0 HD12 ILE A 34 6.898 3.830 5.355 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.121 3.911 5.382 1.00 0.00 H new ATOM 488 N HIS A 35 6.879 6.866 1.644 1.00 0.00 N ATOM 489 CA HIS A 35 7.817 6.602 0.558 1.00 0.00 C ATOM 490 C HIS A 35 8.003 7.842 -0.311 1.00 0.00 C ATOM 491 O HIS A 35 9.124 8.189 -0.685 1.00 0.00 O ATOM 492 CB HIS A 35 7.326 5.434 -0.297 1.00 0.00 C ATOM 493 CG HIS A 35 6.831 4.271 0.506 1.00 0.00 C ATOM 494 ND1 HIS A 35 7.615 3.598 1.419 1.00 0.00 N ATOM 495 CD2 HIS A 35 5.622 3.663 0.531 1.00 0.00 C ATOM 496 CE1 HIS A 35 6.910 2.625 1.969 1.00 0.00 C ATOM 497 NE2 HIS A 35 5.697 2.643 1.448 1.00 0.00 N ATOM 0 H HIS A 35 5.923 6.564 1.457 1.00 0.00 H new ATOM 0 HA HIS A 35 8.779 6.340 0.998 1.00 0.00 H new ATOM 0 HB2 HIS A 35 6.525 5.783 -0.948 1.00 0.00 H new ATOM 0 HB3 HIS A 35 8.138 5.100 -0.942 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.587 3.817 1.636 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.759 3.930 -0.060 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.266 1.933 2.718 1.00 0.00 H new ATOM 505 N THR A 36 6.897 8.506 -0.632 1.00 0.00 N ATOM 506 CA THR A 36 6.937 9.705 -1.459 1.00 0.00 C ATOM 507 C THR A 36 7.316 10.930 -0.634 1.00 0.00 C ATOM 508 O THR A 36 6.547 11.381 0.214 1.00 0.00 O ATOM 509 CB THR A 36 5.582 9.961 -2.144 1.00 0.00 C ATOM 510 OG1 THR A 36 4.569 10.188 -1.157 1.00 0.00 O ATOM 511 CG2 THR A 36 5.187 8.782 -3.021 1.00 0.00 C ATOM 0 H THR A 36 5.961 8.233 -0.331 1.00 0.00 H new ATOM 0 HA THR A 36 7.696 9.536 -2.223 1.00 0.00 H new ATOM 0 HB THR A 36 5.680 10.845 -2.774 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.949 10.693 -0.408 1.00 0.00 H new ATOM 0 HG21 THR A 36 4.227 8.986 -3.494 1.00 0.00 H new ATOM 0 HG22 THR A 36 5.945 8.630 -3.789 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.106 7.884 -2.409 1.00 0.00 H new ATOM 519 N GLY A 37 8.507 11.464 -0.888 1.00 0.00 N ATOM 520 CA GLY A 37 8.966 12.632 -0.160 1.00 0.00 C ATOM 521 C GLY A 37 10.477 12.695 -0.058 1.00 0.00 C ATOM 522 O GLY A 37 11.183 12.416 -1.026 1.00 0.00 O ATOM 0 H GLY A 37 9.162 11.108 -1.585 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.601 13.532 -0.655 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.537 12.623 0.842 1.00 0.00 H new ATOM 526 N GLU A 38 10.975 13.062 1.119 1.00 0.00 N ATOM 527 CA GLU A 38 12.412 13.162 1.343 1.00 0.00 C ATOM 528 C GLU A 38 13.086 11.805 1.164 1.00 0.00 C ATOM 529 O GLU A 38 12.885 10.888 1.960 1.00 0.00 O ATOM 530 CB GLU A 38 12.696 13.704 2.745 1.00 0.00 C ATOM 531 CG GLU A 38 12.724 15.221 2.818 1.00 0.00 C ATOM 532 CD GLU A 38 11.358 15.817 3.095 1.00 0.00 C ATOM 533 OE1 GLU A 38 10.347 15.129 2.843 1.00 0.00 O ATOM 534 OE2 GLU A 38 11.300 16.973 3.566 1.00 0.00 O ATOM 0 H GLU A 38 10.404 13.295 1.932 1.00 0.00 H new ATOM 0 HA GLU A 38 12.822 13.852 0.605 1.00 0.00 H new ATOM 0 HB2 GLU A 38 11.936 13.330 3.431 1.00 0.00 H new ATOM 0 HB3 GLU A 38 13.654 13.315 3.088 1.00 0.00 H new ATOM 0 HG2 GLU A 38 13.417 15.531 3.601 1.00 0.00 H new ATOM 0 HG3 GLU A 38 13.106 15.619 1.878 1.00 0.00 H new ATOM 541 N LYS A 39 13.887 11.684 0.111 1.00 0.00 N ATOM 542 CA LYS A 39 14.593 10.440 -0.175 1.00 0.00 C ATOM 543 C LYS A 39 16.074 10.564 0.168 1.00 0.00 C ATOM 544 O LYS A 39 16.676 11.631 0.051 1.00 0.00 O ATOM 545 CB LYS A 39 14.430 10.064 -1.650 1.00 0.00 C ATOM 546 CG LYS A 39 14.962 11.116 -2.608 1.00 0.00 C ATOM 547 CD LYS A 39 16.434 10.898 -2.914 1.00 0.00 C ATOM 548 CE LYS A 39 16.997 12.022 -3.770 1.00 0.00 C ATOM 549 NZ LYS A 39 16.789 11.770 -5.223 1.00 0.00 N ATOM 0 H LYS A 39 14.064 12.432 -0.559 1.00 0.00 H new ATOM 0 HA LYS A 39 14.159 9.655 0.444 1.00 0.00 H new ATOM 0 HB2 LYS A 39 14.946 9.122 -1.835 1.00 0.00 H new ATOM 0 HB3 LYS A 39 13.374 9.895 -1.859 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.389 11.089 -3.535 1.00 0.00 H new ATOM 0 HG3 LYS A 39 14.822 12.107 -2.176 1.00 0.00 H new ATOM 0 HD2 LYS A 39 16.995 10.833 -1.982 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.563 9.947 -3.430 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.521 12.963 -3.493 1.00 0.00 H new ATOM 0 HE3 LYS A 39 18.063 12.132 -3.569 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 17.186 12.558 -5.772 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 17.264 10.885 -5.493 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 15.771 11.690 -5.419 1.00 0.00 H new ATOM 563 N PRO A 40 16.678 9.446 0.600 1.00 0.00 N ATOM 564 CA PRO A 40 18.096 9.404 0.966 1.00 0.00 C ATOM 565 C PRO A 40 19.013 9.548 -0.244 1.00 0.00 C ATOM 566 O PRO A 40 18.566 9.452 -1.388 1.00 0.00 O ATOM 567 CB PRO A 40 18.259 8.019 1.597 1.00 0.00 C ATOM 568 CG PRO A 40 17.172 7.198 0.993 1.00 0.00 C ATOM 569 CD PRO A 40 16.022 8.138 0.763 1.00 0.00 C ATOM 0 HA PRO A 40 18.369 10.225 1.629 1.00 0.00 H new ATOM 0 HB2 PRO A 40 19.241 7.598 1.380 1.00 0.00 H new ATOM 0 HB3 PRO A 40 18.165 8.065 2.682 1.00 0.00 H new ATOM 0 HG2 PRO A 40 17.499 6.745 0.057 1.00 0.00 H new ATOM 0 HG3 PRO A 40 16.883 6.383 1.657 1.00 0.00 H new ATOM 0 HD2 PRO A 40 15.449 7.863 -0.122 1.00 0.00 H new ATOM 0 HD3 PRO A 40 15.329 8.138 1.604 1.00 0.00 H new ATOM 577 N SER A 41 20.296 9.780 0.014 1.00 0.00 N ATOM 578 CA SER A 41 21.274 9.940 -1.055 1.00 0.00 C ATOM 579 C SER A 41 20.934 9.044 -2.241 1.00 0.00 C ATOM 580 O SER A 41 20.576 9.526 -3.315 1.00 0.00 O ATOM 581 CB SER A 41 22.679 9.616 -0.542 1.00 0.00 C ATOM 582 OG SER A 41 23.656 9.870 -1.537 1.00 0.00 O ATOM 0 H SER A 41 20.682 9.861 0.955 1.00 0.00 H new ATOM 0 HA SER A 41 21.246 10.978 -1.387 1.00 0.00 H new ATOM 0 HB2 SER A 41 22.893 10.214 0.344 1.00 0.00 H new ATOM 0 HB3 SER A 41 22.727 8.570 -0.239 1.00 0.00 H new ATOM 0 HG SER A 41 24.545 9.657 -1.184 1.00 0.00 H new ATOM 588 N GLY A 42 21.050 7.735 -2.039 1.00 0.00 N ATOM 589 CA GLY A 42 20.752 6.791 -3.100 1.00 0.00 C ATOM 590 C GLY A 42 21.419 7.161 -4.410 1.00 0.00 C ATOM 591 O GLY A 42 20.817 7.786 -5.283 1.00 0.00 O ATOM 0 H GLY A 42 21.345 7.312 -1.159 1.00 0.00 H new ATOM 0 HA2 GLY A 42 21.078 5.796 -2.798 1.00 0.00 H new ATOM 0 HA3 GLY A 42 19.673 6.742 -3.246 1.00 0.00 H new ATOM 595 N PRO A 43 22.694 6.773 -4.560 1.00 0.00 N ATOM 596 CA PRO A 43 23.472 7.058 -5.769 1.00 0.00 C ATOM 597 C PRO A 43 22.984 6.260 -6.973 1.00 0.00 C ATOM 598 O PRO A 43 22.752 6.817 -8.046 1.00 0.00 O ATOM 599 CB PRO A 43 24.892 6.635 -5.386 1.00 0.00 C ATOM 600 CG PRO A 43 24.708 5.614 -4.317 1.00 0.00 C ATOM 601 CD PRO A 43 23.475 6.025 -3.560 1.00 0.00 C ATOM 0 HA PRO A 43 23.391 8.103 -6.069 1.00 0.00 H new ATOM 0 HB2 PRO A 43 25.426 6.221 -6.241 1.00 0.00 H new ATOM 0 HB3 PRO A 43 25.475 7.483 -5.027 1.00 0.00 H new ATOM 0 HG2 PRO A 43 24.590 4.618 -4.744 1.00 0.00 H new ATOM 0 HG3 PRO A 43 25.576 5.577 -3.659 1.00 0.00 H new ATOM 0 HD2 PRO A 43 22.926 5.161 -3.186 1.00 0.00 H new ATOM 0 HD3 PRO A 43 23.721 6.644 -2.697 1.00 0.00 H new ATOM 609 N SER A 44 22.831 4.953 -6.788 1.00 0.00 N ATOM 610 CA SER A 44 22.375 4.077 -7.861 1.00 0.00 C ATOM 611 C SER A 44 20.885 3.777 -7.720 1.00 0.00 C ATOM 612 O SER A 44 20.457 2.630 -7.850 1.00 0.00 O ATOM 613 CB SER A 44 23.172 2.771 -7.857 1.00 0.00 C ATOM 614 OG SER A 44 22.831 1.969 -6.740 1.00 0.00 O ATOM 0 H SER A 44 23.016 4.477 -5.905 1.00 0.00 H new ATOM 0 HA SER A 44 22.538 4.590 -8.809 1.00 0.00 H new ATOM 0 HB2 SER A 44 22.978 2.220 -8.777 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.239 2.993 -7.837 1.00 0.00 H new ATOM 0 HG SER A 44 21.876 1.750 -6.773 1.00 0.00 H new ATOM 620 N SER A 45 20.101 4.816 -7.453 1.00 0.00 N ATOM 621 CA SER A 45 18.660 4.665 -7.290 1.00 0.00 C ATOM 622 C SER A 45 18.008 4.231 -8.600 1.00 0.00 C ATOM 623 O SER A 45 17.213 3.292 -8.629 1.00 0.00 O ATOM 624 CB SER A 45 18.039 5.977 -6.809 1.00 0.00 C ATOM 625 OG SER A 45 18.286 6.182 -5.429 1.00 0.00 O ATOM 0 H SER A 45 20.440 5.772 -7.345 1.00 0.00 H new ATOM 0 HA SER A 45 18.483 3.892 -6.542 1.00 0.00 H new ATOM 0 HB2 SER A 45 18.449 6.809 -7.382 1.00 0.00 H new ATOM 0 HB3 SER A 45 16.964 5.963 -6.991 1.00 0.00 H new ATOM 0 HG SER A 45 19.032 6.808 -5.320 1.00 0.00 H new ATOM 631 N GLY A 46 18.352 4.922 -9.682 1.00 0.00 N ATOM 632 CA GLY A 46 17.792 4.595 -10.980 1.00 0.00 C ATOM 633 C GLY A 46 17.634 5.813 -11.868 1.00 0.00 C ATOM 634 O GLY A 46 18.320 5.906 -12.885 1.00 0.00 O ATOM 0 H GLY A 46 19.009 5.703 -9.683 1.00 0.00 H new ATOM 0 HA2 GLY A 46 18.435 3.868 -11.477 1.00 0.00 H new ATOM 0 HA3 GLY A 46 16.820 4.120 -10.844 1.00 0.00 H new TER 638 GLY A 46 HETATM 639 ZN ZN A 201 4.306 1.078 1.499 1.00 0.00 ZN