USER MOD reduce.3.24.130724 H: found=0, std=0, add=317, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 314 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 Single : A 1 GLY N :NH3+ -173:sc= 0 (180deg=-0.0489) 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 38:sc= 1.18 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+ -151:sc= -1.04 (180deg=-1.43!) 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 19 HIS : no HD1:sc= -0.747 X(o=-0.75,f=-0.49) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= 0.0661 K(o=0.066,f=-0.8) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 153:sc= -1.04 (180deg=-1.97!) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 5.374 21.111 -3.272 1.00 0.00 N ATOM 2 CA GLY A 1 4.056 20.738 -2.793 1.00 0.00 C ATOM 3 C GLY A 1 3.313 19.851 -3.772 1.00 0.00 C ATOM 4 O GLY A 1 2.637 18.903 -3.372 1.00 0.00 O ATOM 0 H1 GLY A 1 5.886 21.616 -2.521 1.00 0.00 H new ATOM 0 H2 GLY A 1 5.902 20.255 -3.536 1.00 0.00 H new ATOM 0 H3 GLY A 1 5.279 21.730 -4.103 1.00 0.00 H new ATOM 0 HA2 GLY A 1 4.153 20.220 -1.839 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.471 21.639 -2.608 1.00 0.00 H new ATOM 8 N SER A 2 3.436 20.159 -5.059 1.00 0.00 N ATOM 9 CA SER A 2 2.766 19.386 -6.098 1.00 0.00 C ATOM 10 C SER A 2 3.388 17.999 -6.230 1.00 0.00 C ATOM 11 O SER A 2 4.564 17.802 -5.923 1.00 0.00 O ATOM 12 CB SER A 2 2.840 20.120 -7.438 1.00 0.00 C ATOM 13 OG SER A 2 4.178 20.209 -7.897 1.00 0.00 O ATOM 0 H SER A 2 3.994 20.939 -5.407 1.00 0.00 H new ATOM 0 HA SER A 2 1.720 19.271 -5.813 1.00 0.00 H new ATOM 0 HB2 SER A 2 2.233 19.597 -8.177 1.00 0.00 H new ATOM 0 HB3 SER A 2 2.421 21.121 -7.332 1.00 0.00 H new ATOM 0 HG SER A 2 4.199 20.681 -8.756 1.00 0.00 H new ATOM 19 N SER A 3 2.590 17.040 -6.688 1.00 0.00 N ATOM 20 CA SER A 3 3.060 15.670 -6.858 1.00 0.00 C ATOM 21 C SER A 3 4.399 15.642 -7.587 1.00 0.00 C ATOM 22 O SER A 3 4.685 16.502 -8.419 1.00 0.00 O ATOM 23 CB SER A 3 2.028 14.846 -7.630 1.00 0.00 C ATOM 24 OG SER A 3 0.763 14.886 -6.992 1.00 0.00 O ATOM 0 H SER A 3 1.615 17.186 -6.948 1.00 0.00 H new ATOM 0 HA SER A 3 3.196 15.233 -5.869 1.00 0.00 H new ATOM 0 HB2 SER A 3 1.938 15.229 -8.646 1.00 0.00 H new ATOM 0 HB3 SER A 3 2.367 13.813 -7.708 1.00 0.00 H new ATOM 0 HG SER A 3 0.121 14.353 -7.506 1.00 0.00 H new ATOM 30 N GLY A 4 5.219 14.644 -7.269 1.00 0.00 N ATOM 31 CA GLY A 4 6.519 14.521 -7.903 1.00 0.00 C ATOM 32 C GLY A 4 7.329 13.368 -7.343 1.00 0.00 C ATOM 33 O GLY A 4 8.296 13.578 -6.610 1.00 0.00 O ATOM 0 H GLY A 4 5.006 13.919 -6.584 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.385 14.380 -8.976 1.00 0.00 H new ATOM 0 HA3 GLY A 4 7.074 15.450 -7.770 1.00 0.00 H new ATOM 37 N SER A 5 6.934 12.147 -7.688 1.00 0.00 N ATOM 38 CA SER A 5 7.628 10.956 -7.211 1.00 0.00 C ATOM 39 C SER A 5 8.407 10.291 -8.341 1.00 0.00 C ATOM 40 O SER A 5 7.865 9.475 -9.087 1.00 0.00 O ATOM 41 CB SER A 5 6.629 9.964 -6.612 1.00 0.00 C ATOM 42 OG SER A 5 5.727 9.491 -7.597 1.00 0.00 O ATOM 0 H SER A 5 6.137 11.956 -8.296 1.00 0.00 H new ATOM 0 HA SER A 5 8.334 11.262 -6.439 1.00 0.00 H new ATOM 0 HB2 SER A 5 7.166 9.123 -6.172 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.074 10.444 -5.806 1.00 0.00 H new ATOM 0 HG SER A 5 6.203 9.370 -8.445 1.00 0.00 H new ATOM 48 N SER A 6 9.682 10.648 -8.463 1.00 0.00 N ATOM 49 CA SER A 6 10.536 10.089 -9.505 1.00 0.00 C ATOM 50 C SER A 6 10.994 8.682 -9.135 1.00 0.00 C ATOM 51 O SER A 6 11.980 8.505 -8.422 1.00 0.00 O ATOM 52 CB SER A 6 11.751 10.989 -9.734 1.00 0.00 C ATOM 53 OG SER A 6 12.550 10.505 -10.799 1.00 0.00 O ATOM 0 H SER A 6 10.146 11.321 -7.853 1.00 0.00 H new ATOM 0 HA SER A 6 9.955 10.033 -10.426 1.00 0.00 H new ATOM 0 HB2 SER A 6 11.420 12.003 -9.956 1.00 0.00 H new ATOM 0 HB3 SER A 6 12.347 11.040 -8.823 1.00 0.00 H new ATOM 0 HG SER A 6 13.319 11.098 -10.927 1.00 0.00 H new ATOM 59 N GLY A 7 10.268 7.682 -9.627 1.00 0.00 N ATOM 60 CA GLY A 7 10.614 6.302 -9.338 1.00 0.00 C ATOM 61 C GLY A 7 9.992 5.806 -8.048 1.00 0.00 C ATOM 62 O GLY A 7 9.013 5.058 -8.069 1.00 0.00 O ATOM 0 H GLY A 7 9.447 7.803 -10.220 1.00 0.00 H new ATOM 0 HA2 GLY A 7 10.287 5.668 -10.162 1.00 0.00 H new ATOM 0 HA3 GLY A 7 11.698 6.208 -9.275 1.00 0.00 H new ATOM 66 N THR A 8 10.560 6.221 -6.920 1.00 0.00 N ATOM 67 CA THR A 8 10.057 5.812 -5.615 1.00 0.00 C ATOM 68 C THR A 8 8.584 6.170 -5.457 1.00 0.00 C ATOM 69 O THR A 8 8.232 7.338 -5.300 1.00 0.00 O ATOM 70 CB THR A 8 10.858 6.466 -4.474 1.00 0.00 C ATOM 71 OG1 THR A 8 12.244 6.122 -4.588 1.00 0.00 O ATOM 72 CG2 THR A 8 10.330 6.022 -3.118 1.00 0.00 C ATOM 0 H THR A 8 11.369 6.841 -6.884 1.00 0.00 H new ATOM 0 HA THR A 8 10.173 4.730 -5.556 1.00 0.00 H new ATOM 0 HB THR A 8 10.745 7.547 -4.554 1.00 0.00 H new ATOM 0 HG1 THR A 8 12.747 6.543 -3.860 1.00 0.00 H new ATOM 0 HG21 THR A 8 10.911 6.497 -2.328 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.283 6.312 -3.022 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.416 4.939 -3.031 1.00 0.00 H new ATOM 80 N GLY A 9 7.725 5.156 -5.498 1.00 0.00 N ATOM 81 CA GLY A 9 6.299 5.385 -5.357 1.00 0.00 C ATOM 82 C GLY A 9 5.525 4.102 -5.127 1.00 0.00 C ATOM 83 O GLY A 9 4.831 3.961 -4.121 1.00 0.00 O ATOM 0 H GLY A 9 7.991 4.180 -5.626 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.124 6.065 -4.524 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.923 5.877 -6.254 1.00 0.00 H new ATOM 87 N GLU A 10 5.644 3.165 -6.063 1.00 0.00 N ATOM 88 CA GLU A 10 4.947 1.888 -5.958 1.00 0.00 C ATOM 89 C GLU A 10 5.667 0.955 -4.989 1.00 0.00 C ATOM 90 O GLU A 10 6.528 0.170 -5.388 1.00 0.00 O ATOM 91 CB GLU A 10 4.837 1.227 -7.333 1.00 0.00 C ATOM 92 CG GLU A 10 3.754 0.164 -7.412 1.00 0.00 C ATOM 93 CD GLU A 10 4.045 -1.032 -6.527 1.00 0.00 C ATOM 94 OE1 GLU A 10 5.191 -1.526 -6.555 1.00 0.00 O ATOM 95 OE2 GLU A 10 3.125 -1.473 -5.806 1.00 0.00 O ATOM 0 H GLU A 10 6.216 3.266 -6.902 1.00 0.00 H new ATOM 0 HA GLU A 10 3.945 2.080 -5.575 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.637 1.994 -8.081 1.00 0.00 H new ATOM 0 HB3 GLU A 10 5.796 0.776 -7.588 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.799 0.602 -7.122 1.00 0.00 H new ATOM 0 HG3 GLU A 10 3.652 -0.169 -8.445 1.00 0.00 H new ATOM 102 N LYS A 11 5.308 1.045 -3.713 1.00 0.00 N ATOM 103 CA LYS A 11 5.917 0.209 -2.685 1.00 0.00 C ATOM 104 C LYS A 11 5.090 -1.051 -2.448 1.00 0.00 C ATOM 105 O LYS A 11 3.862 -1.042 -2.535 1.00 0.00 O ATOM 106 CB LYS A 11 6.057 0.993 -1.378 1.00 0.00 C ATOM 107 CG LYS A 11 6.639 2.383 -1.562 1.00 0.00 C ATOM 108 CD LYS A 11 8.073 2.325 -2.063 1.00 0.00 C ATOM 109 CE LYS A 11 8.134 2.380 -3.582 1.00 0.00 C ATOM 110 NZ LYS A 11 9.531 2.534 -4.075 1.00 0.00 N ATOM 0 H LYS A 11 4.598 1.689 -3.366 1.00 0.00 H new ATOM 0 HA LYS A 11 6.907 -0.087 -3.032 1.00 0.00 H new ATOM 0 HB2 LYS A 11 5.077 1.078 -0.908 1.00 0.00 H new ATOM 0 HB3 LYS A 11 6.691 0.430 -0.693 1.00 0.00 H new ATOM 0 HG2 LYS A 11 6.028 2.944 -2.269 1.00 0.00 H new ATOM 0 HG3 LYS A 11 6.605 2.921 -0.615 1.00 0.00 H new ATOM 0 HD2 LYS A 11 8.640 3.157 -1.644 1.00 0.00 H new ATOM 0 HD3 LYS A 11 8.546 1.408 -1.712 1.00 0.00 H new ATOM 0 HE2 LYS A 11 7.701 1.470 -3.996 1.00 0.00 H new ATOM 0 HE3 LYS A 11 7.528 3.213 -3.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 9.525 3.041 -4.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 10.086 3.074 -3.381 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 9.959 1.595 -4.205 1.00 0.00 H new ATOM 124 N PRO A 12 5.777 -2.161 -2.140 1.00 0.00 N ATOM 125 CA PRO A 12 5.126 -3.449 -1.883 1.00 0.00 C ATOM 126 C PRO A 12 4.345 -3.452 -0.573 1.00 0.00 C ATOM 127 O PRO A 12 3.575 -4.373 -0.300 1.00 0.00 O ATOM 128 CB PRO A 12 6.299 -4.430 -1.807 1.00 0.00 C ATOM 129 CG PRO A 12 7.465 -3.597 -1.401 1.00 0.00 C ATOM 130 CD PRO A 12 7.242 -2.244 -2.019 1.00 0.00 C ATOM 0 HA PRO A 12 4.394 -3.696 -2.652 1.00 0.00 H new ATOM 0 HB2 PRO A 12 6.107 -5.221 -1.083 1.00 0.00 H new ATOM 0 HB3 PRO A 12 6.474 -4.913 -2.768 1.00 0.00 H new ATOM 0 HG2 PRO A 12 7.533 -3.524 -0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 12 8.399 -4.037 -1.750 1.00 0.00 H new ATOM 0 HD2 PRO A 12 7.639 -1.446 -1.392 1.00 0.00 H new ATOM 0 HD3 PRO A 12 7.731 -2.160 -2.990 1.00 0.00 H new ATOM 138 N TYR A 13 4.546 -2.415 0.233 1.00 0.00 N ATOM 139 CA TYR A 13 3.861 -2.300 1.515 1.00 0.00 C ATOM 140 C TYR A 13 3.203 -0.931 1.659 1.00 0.00 C ATOM 141 O TYR A 13 3.866 0.062 1.958 1.00 0.00 O ATOM 142 CB TYR A 13 4.844 -2.529 2.664 1.00 0.00 C ATOM 143 CG TYR A 13 5.684 -3.776 2.503 1.00 0.00 C ATOM 144 CD1 TYR A 13 5.198 -5.019 2.887 1.00 0.00 C ATOM 145 CD2 TYR A 13 6.964 -3.710 1.965 1.00 0.00 C ATOM 146 CE1 TYR A 13 5.963 -6.161 2.742 1.00 0.00 C ATOM 147 CE2 TYR A 13 7.735 -4.846 1.815 1.00 0.00 C ATOM 148 CZ TYR A 13 7.230 -6.069 2.205 1.00 0.00 C ATOM 149 OH TYR A 13 7.995 -7.204 2.058 1.00 0.00 O ATOM 0 H TYR A 13 5.177 -1.642 0.021 1.00 0.00 H new ATOM 0 HA TYR A 13 3.084 -3.063 1.553 1.00 0.00 H new ATOM 0 HB2 TYR A 13 5.503 -1.665 2.745 1.00 0.00 H new ATOM 0 HB3 TYR A 13 4.288 -2.594 3.599 1.00 0.00 H new ATOM 0 HD1 TYR A 13 4.205 -5.095 3.306 1.00 0.00 H new ATOM 0 HD2 TYR A 13 7.362 -2.754 1.659 1.00 0.00 H new ATOM 0 HE1 TYR A 13 5.571 -7.120 3.047 1.00 0.00 H new ATOM 0 HE2 TYR A 13 8.728 -4.777 1.395 1.00 0.00 H new ATOM 0 HH TYR A 13 8.860 -6.966 1.664 1.00 0.00 H new ATOM 159 N LYS A 14 1.892 -0.886 1.445 1.00 0.00 N ATOM 160 CA LYS A 14 1.141 0.358 1.552 1.00 0.00 C ATOM 161 C LYS A 14 0.018 0.229 2.576 1.00 0.00 C ATOM 162 O LYS A 14 -0.770 -0.716 2.533 1.00 0.00 O ATOM 163 CB LYS A 14 0.561 0.747 0.190 1.00 0.00 C ATOM 164 CG LYS A 14 -0.432 1.894 0.257 1.00 0.00 C ATOM 165 CD LYS A 14 -0.444 2.698 -1.033 1.00 0.00 C ATOM 166 CE LYS A 14 -1.294 2.026 -2.100 1.00 0.00 C ATOM 167 NZ LYS A 14 -1.005 2.563 -3.459 1.00 0.00 N ATOM 0 H LYS A 14 1.328 -1.698 1.196 1.00 0.00 H new ATOM 0 HA LYS A 14 1.825 1.138 1.885 1.00 0.00 H new ATOM 0 HB2 LYS A 14 1.377 1.023 -0.478 1.00 0.00 H new ATOM 0 HB3 LYS A 14 0.070 -0.122 -0.248 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -1.430 1.501 0.451 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.179 2.548 1.092 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -0.829 3.698 -0.836 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.576 2.816 -1.399 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -1.110 0.952 -2.087 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -2.349 2.172 -1.869 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -1.604 2.080 -4.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.204 3.584 -3.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.004 2.401 -3.691 1.00 0.00 H new ATOM 181 N CYS A 15 -0.051 1.186 3.496 1.00 0.00 N ATOM 182 CA CYS A 15 -1.078 1.180 4.530 1.00 0.00 C ATOM 183 C CYS A 15 -2.457 0.931 3.926 1.00 0.00 C ATOM 184 O CYS A 15 -2.704 1.252 2.764 1.00 0.00 O ATOM 185 CB CYS A 15 -1.074 2.509 5.290 1.00 0.00 C ATOM 186 SG CYS A 15 -1.487 2.356 7.057 1.00 0.00 S ATOM 0 H CYS A 15 0.593 1.976 3.546 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.854 0.371 5.225 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.089 2.966 5.196 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -1.786 3.187 4.819 1.00 0.00 H new ATOM 191 N ASP A 16 -3.351 0.359 4.724 1.00 0.00 N ATOM 192 CA ASP A 16 -4.706 0.068 4.270 1.00 0.00 C ATOM 193 C ASP A 16 -5.719 0.972 4.966 1.00 0.00 C ATOM 194 O ASP A 16 -6.915 0.682 4.986 1.00 0.00 O ATOM 195 CB ASP A 16 -5.050 -1.400 4.531 1.00 0.00 C ATOM 196 CG ASP A 16 -6.123 -1.918 3.594 1.00 0.00 C ATOM 197 OD1 ASP A 16 -5.828 -2.088 2.392 1.00 0.00 O ATOM 198 OD2 ASP A 16 -7.257 -2.154 4.061 1.00 0.00 O ATOM 0 H ASP A 16 -3.162 0.087 5.689 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.752 0.259 3.198 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -4.151 -2.006 4.420 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -5.386 -1.514 5.562 1.00 0.00 H new ATOM 203 N VAL A 17 -5.231 2.069 5.537 1.00 0.00 N ATOM 204 CA VAL A 17 -6.093 3.016 6.234 1.00 0.00 C ATOM 205 C VAL A 17 -5.858 4.439 5.740 1.00 0.00 C ATOM 206 O VAL A 17 -6.799 5.217 5.582 1.00 0.00 O ATOM 207 CB VAL A 17 -5.864 2.968 7.756 1.00 0.00 C ATOM 208 CG1 VAL A 17 -4.396 2.716 8.068 1.00 0.00 C ATOM 209 CG2 VAL A 17 -6.342 4.257 8.407 1.00 0.00 C ATOM 0 H VAL A 17 -4.243 2.324 5.530 1.00 0.00 H new ATOM 0 HA VAL A 17 -7.121 2.725 6.020 1.00 0.00 H new ATOM 0 HB VAL A 17 -6.445 2.143 8.167 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -4.254 2.685 9.148 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -4.090 1.764 7.635 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -3.791 3.518 7.645 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -6.173 4.206 9.483 1.00 0.00 H new ATOM 0 HG22 VAL A 17 -5.790 5.100 7.992 1.00 0.00 H new ATOM 0 HG23 VAL A 17 -7.406 4.390 8.213 1.00 0.00 H new ATOM 219 N CYS A 18 -4.595 4.774 5.497 1.00 0.00 N ATOM 220 CA CYS A 18 -4.234 6.104 5.021 1.00 0.00 C ATOM 221 C CYS A 18 -3.619 6.034 3.626 1.00 0.00 C ATOM 222 O CYS A 18 -3.486 7.050 2.943 1.00 0.00 O ATOM 223 CB CYS A 18 -3.253 6.767 5.990 1.00 0.00 C ATOM 224 SG CYS A 18 -1.559 6.104 5.902 1.00 0.00 S ATOM 0 H CYS A 18 -3.804 4.142 5.622 1.00 0.00 H new ATOM 0 HA CYS A 18 -5.143 6.703 4.969 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -3.224 7.837 5.785 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -3.626 6.647 7.007 1.00 0.00 H new ATOM 229 N HIS A 19 -3.247 4.828 3.210 1.00 0.00 N ATOM 230 CA HIS A 19 -2.647 4.624 1.896 1.00 0.00 C ATOM 231 C HIS A 19 -1.207 5.127 1.873 1.00 0.00 C ATOM 232 O HIS A 19 -0.797 5.828 0.947 1.00 0.00 O ATOM 233 CB HIS A 19 -3.466 5.340 0.821 1.00 0.00 C ATOM 234 CG HIS A 19 -4.945 5.165 0.980 1.00 0.00 C ATOM 235 ND1 HIS A 19 -5.867 6.064 0.487 1.00 0.00 N ATOM 236 CD2 HIS A 19 -5.661 4.185 1.581 1.00 0.00 C ATOM 237 CE1 HIS A 19 -7.086 5.646 0.778 1.00 0.00 C ATOM 238 NE2 HIS A 19 -6.989 4.508 1.442 1.00 0.00 N ATOM 0 H HIS A 19 -3.350 3.977 3.763 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.644 3.554 1.688 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.230 6.404 0.844 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.168 4.968 -0.159 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.262 3.312 2.077 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.005 6.149 0.517 1.00 0.00 H new ATOM 0 HE2 HIS A 19 -7.773 3.958 1.794 1.00 0.00 H new ATOM 246 N LYS A 20 -0.442 4.765 2.897 1.00 0.00 N ATOM 247 CA LYS A 20 0.952 5.178 2.996 1.00 0.00 C ATOM 248 C LYS A 20 1.882 4.076 2.498 1.00 0.00 C ATOM 249 O LYS A 20 2.045 3.046 3.152 1.00 0.00 O ATOM 250 CB LYS A 20 1.299 5.538 4.442 1.00 0.00 C ATOM 251 CG LYS A 20 1.070 7.002 4.777 1.00 0.00 C ATOM 252 CD LYS A 20 2.233 7.867 4.320 1.00 0.00 C ATOM 253 CE LYS A 20 3.439 7.706 5.233 1.00 0.00 C ATOM 254 NZ LYS A 20 4.512 8.687 4.912 1.00 0.00 N ATOM 0 H LYS A 20 -0.765 4.185 3.671 1.00 0.00 H new ATOM 0 HA LYS A 20 1.089 6.058 2.367 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.701 4.922 5.114 1.00 0.00 H new ATOM 0 HB3 LYS A 20 2.344 5.291 4.628 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.151 7.346 4.302 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.933 7.113 5.853 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.509 7.599 3.300 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.925 8.913 4.302 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.129 7.833 6.270 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.833 6.694 5.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.316 8.545 5.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.826 8.549 3.930 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 4.144 9.653 5.025 1.00 0.00 H new ATOM 268 N SER A 21 2.492 4.301 1.338 1.00 0.00 N ATOM 269 CA SER A 21 3.404 3.326 0.752 1.00 0.00 C ATOM 270 C SER A 21 4.657 3.171 1.609 1.00 0.00 C ATOM 271 O SER A 21 5.053 4.093 2.322 1.00 0.00 O ATOM 272 CB SER A 21 3.791 3.747 -0.667 1.00 0.00 C ATOM 273 OG SER A 21 4.577 4.926 -0.652 1.00 0.00 O ATOM 0 H SER A 21 2.371 5.150 0.786 1.00 0.00 H new ATOM 0 HA SER A 21 2.892 2.365 0.711 1.00 0.00 H new ATOM 0 HB2 SER A 21 4.346 2.942 -1.150 1.00 0.00 H new ATOM 0 HB3 SER A 21 2.891 3.914 -1.259 1.00 0.00 H new ATOM 0 HG SER A 21 4.813 5.174 -1.570 1.00 0.00 H new ATOM 279 N PHE A 22 5.276 1.998 1.533 1.00 0.00 N ATOM 280 CA PHE A 22 6.484 1.720 2.301 1.00 0.00 C ATOM 281 C PHE A 22 7.346 0.675 1.600 1.00 0.00 C ATOM 282 O PHE A 22 6.958 -0.488 1.481 1.00 0.00 O ATOM 283 CB PHE A 22 6.119 1.237 3.707 1.00 0.00 C ATOM 284 CG PHE A 22 5.397 2.267 4.526 1.00 0.00 C ATOM 285 CD1 PHE A 22 6.102 3.224 5.238 1.00 0.00 C ATOM 286 CD2 PHE A 22 4.013 2.279 4.585 1.00 0.00 C ATOM 287 CE1 PHE A 22 5.440 4.174 5.993 1.00 0.00 C ATOM 288 CE2 PHE A 22 3.345 3.227 5.338 1.00 0.00 C ATOM 289 CZ PHE A 22 4.060 4.175 6.044 1.00 0.00 C ATOM 0 H PHE A 22 4.961 1.224 0.947 1.00 0.00 H new ATOM 0 HA PHE A 22 7.057 2.644 2.378 1.00 0.00 H new ATOM 0 HB2 PHE A 22 5.496 0.347 3.626 1.00 0.00 H new ATOM 0 HB3 PHE A 22 7.029 0.942 4.229 1.00 0.00 H new ATOM 0 HD1 PHE A 22 7.181 3.228 5.203 1.00 0.00 H new ATOM 0 HD2 PHE A 22 3.449 1.539 4.036 1.00 0.00 H new ATOM 0 HE1 PHE A 22 6.002 4.915 6.543 1.00 0.00 H new ATOM 0 HE2 PHE A 22 2.266 3.226 5.374 1.00 0.00 H new ATOM 0 HZ PHE A 22 3.541 4.915 6.635 1.00 0.00 H new ATOM 299 N ARG A 23 8.518 1.097 1.137 1.00 0.00 N ATOM 300 CA ARG A 23 9.435 0.199 0.446 1.00 0.00 C ATOM 301 C ARG A 23 9.698 -1.054 1.275 1.00 0.00 C ATOM 302 O ARG A 23 10.017 -2.113 0.735 1.00 0.00 O ATOM 303 CB ARG A 23 10.756 0.914 0.149 1.00 0.00 C ATOM 304 CG ARG A 23 11.852 -0.015 -0.348 1.00 0.00 C ATOM 305 CD ARG A 23 11.573 -0.499 -1.762 1.00 0.00 C ATOM 306 NE ARG A 23 12.658 -1.328 -2.280 1.00 0.00 N ATOM 307 CZ ARG A 23 12.528 -2.140 -3.323 1.00 0.00 C ATOM 308 NH1 ARG A 23 11.367 -2.232 -3.956 1.00 0.00 N ATOM 309 NH2 ARG A 23 13.562 -2.863 -3.735 1.00 0.00 N ATOM 0 H ARG A 23 8.855 2.055 1.228 1.00 0.00 H new ATOM 0 HA ARG A 23 8.971 -0.100 -0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 23 10.581 1.688 -0.598 1.00 0.00 H new ATOM 0 HB3 ARG A 23 11.099 1.416 1.054 1.00 0.00 H new ATOM 0 HG2 ARG A 23 12.810 0.504 -0.322 1.00 0.00 H new ATOM 0 HG3 ARG A 23 11.936 -0.871 0.321 1.00 0.00 H new ATOM 0 HD2 ARG A 23 10.644 -1.069 -1.774 1.00 0.00 H new ATOM 0 HD3 ARG A 23 11.428 0.360 -2.417 1.00 0.00 H new ATOM 0 HE ARG A 23 13.565 -1.281 -1.816 1.00 0.00 H new ATOM 0 HH11 ARG A 23 10.570 -1.678 -3.642 1.00 0.00 H new ATOM 0 HH12 ARG A 23 11.271 -2.857 -4.757 1.00 0.00 H new ATOM 0 HH21 ARG A 23 14.457 -2.795 -3.251 1.00 0.00 H new ATOM 0 HH22 ARG A 23 13.462 -3.486 -4.536 1.00 0.00 H new ATOM 323 N TYR A 24 9.562 -0.926 2.590 1.00 0.00 N ATOM 324 CA TYR A 24 9.787 -2.047 3.495 1.00 0.00 C ATOM 325 C TYR A 24 8.539 -2.338 4.323 1.00 0.00 C ATOM 326 O TYR A 24 7.834 -1.424 4.748 1.00 0.00 O ATOM 327 CB TYR A 24 10.969 -1.753 4.420 1.00 0.00 C ATOM 328 CG TYR A 24 12.306 -1.761 3.715 1.00 0.00 C ATOM 329 CD1 TYR A 24 12.527 -0.971 2.593 1.00 0.00 C ATOM 330 CD2 TYR A 24 13.350 -2.556 4.171 1.00 0.00 C ATOM 331 CE1 TYR A 24 13.747 -0.975 1.945 1.00 0.00 C ATOM 332 CE2 TYR A 24 14.574 -2.566 3.531 1.00 0.00 C ATOM 333 CZ TYR A 24 14.767 -1.774 2.418 1.00 0.00 C ATOM 334 OH TYR A 24 15.985 -1.780 1.776 1.00 0.00 O ATOM 0 H TYR A 24 9.297 -0.057 3.053 1.00 0.00 H new ATOM 0 HA TYR A 24 10.015 -2.927 2.893 1.00 0.00 H new ATOM 0 HB2 TYR A 24 10.820 -0.780 4.888 1.00 0.00 H new ATOM 0 HB3 TYR A 24 10.986 -2.492 5.221 1.00 0.00 H new ATOM 0 HD1 TYR A 24 11.731 -0.343 2.221 1.00 0.00 H new ATOM 0 HD2 TYR A 24 13.202 -3.178 5.042 1.00 0.00 H new ATOM 0 HE1 TYR A 24 13.901 -0.356 1.073 1.00 0.00 H new ATOM 0 HE2 TYR A 24 15.375 -3.190 3.900 1.00 0.00 H new ATOM 0 HH TYR A 24 16.594 -2.395 2.236 1.00 0.00 H new ATOM 344 N GLY A 25 8.272 -3.621 4.548 1.00 0.00 N ATOM 345 CA GLY A 25 7.110 -4.012 5.324 1.00 0.00 C ATOM 346 C GLY A 25 7.175 -3.517 6.755 1.00 0.00 C ATOM 347 O GLY A 25 6.176 -3.054 7.305 1.00 0.00 O ATOM 0 H GLY A 25 8.840 -4.396 4.207 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.211 -3.621 4.848 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.025 -5.099 5.322 1.00 0.00 H new ATOM 351 N SER A 26 8.354 -3.617 7.361 1.00 0.00 N ATOM 352 CA SER A 26 8.545 -3.181 8.739 1.00 0.00 C ATOM 353 C SER A 26 8.146 -1.718 8.906 1.00 0.00 C ATOM 354 O SER A 26 7.480 -1.351 9.875 1.00 0.00 O ATOM 355 CB SER A 26 10.003 -3.375 9.161 1.00 0.00 C ATOM 356 OG SER A 26 10.197 -2.996 10.513 1.00 0.00 O ATOM 0 H SER A 26 9.191 -3.996 6.919 1.00 0.00 H new ATOM 0 HA SER A 26 7.905 -3.790 9.378 1.00 0.00 H new ATOM 0 HB2 SER A 26 10.288 -4.419 9.028 1.00 0.00 H new ATOM 0 HB3 SER A 26 10.653 -2.783 8.517 1.00 0.00 H new ATOM 0 HG SER A 26 11.136 -3.131 10.759 1.00 0.00 H new ATOM 362 N SER A 27 8.557 -0.886 7.954 1.00 0.00 N ATOM 363 CA SER A 27 8.247 0.538 7.996 1.00 0.00 C ATOM 364 C SER A 27 6.740 0.763 8.090 1.00 0.00 C ATOM 365 O SER A 27 6.268 1.548 8.914 1.00 0.00 O ATOM 366 CB SER A 27 8.802 1.240 6.756 1.00 0.00 C ATOM 367 OG SER A 27 10.193 1.004 6.616 1.00 0.00 O ATOM 0 H SER A 27 9.106 -1.174 7.144 1.00 0.00 H new ATOM 0 HA SER A 27 8.717 0.961 8.884 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.279 0.885 5.868 1.00 0.00 H new ATOM 0 HB3 SER A 27 8.617 2.312 6.828 1.00 0.00 H new ATOM 0 HG SER A 27 10.524 1.462 5.815 1.00 0.00 H new ATOM 373 N LEU A 28 5.991 0.069 7.240 1.00 0.00 N ATOM 374 CA LEU A 28 4.538 0.192 7.226 1.00 0.00 C ATOM 375 C LEU A 28 3.959 -0.019 8.621 1.00 0.00 C ATOM 376 O LEU A 28 3.348 0.882 9.195 1.00 0.00 O ATOM 377 CB LEU A 28 3.931 -0.819 6.251 1.00 0.00 C ATOM 378 CG LEU A 28 2.418 -1.020 6.349 1.00 0.00 C ATOM 379 CD1 LEU A 28 1.686 0.277 6.042 1.00 0.00 C ATOM 380 CD2 LEU A 28 1.965 -2.125 5.406 1.00 0.00 C ATOM 0 H LEU A 28 6.366 -0.584 6.552 1.00 0.00 H new ATOM 0 HA LEU A 28 4.287 1.201 6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.171 -0.503 5.236 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.416 -1.782 6.408 1.00 0.00 H new ATOM 0 HG LEU A 28 2.176 -1.317 7.369 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.611 0.114 6.117 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.988 1.043 6.756 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.934 0.605 5.032 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.886 -2.254 5.489 1.00 0.00 H new ATOM 0 HD22 LEU A 28 2.221 -1.856 4.381 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.464 -3.057 5.672 1.00 0.00 H new ATOM 392 N THR A 29 4.158 -1.217 9.163 1.00 0.00 N ATOM 393 CA THR A 29 3.658 -1.547 10.492 1.00 0.00 C ATOM 394 C THR A 29 4.048 -0.480 11.507 1.00 0.00 C ATOM 395 O THR A 29 3.192 0.097 12.178 1.00 0.00 O ATOM 396 CB THR A 29 4.188 -2.912 10.969 1.00 0.00 C ATOM 397 OG1 THR A 29 3.753 -3.945 10.078 1.00 0.00 O ATOM 398 CG2 THR A 29 3.708 -3.216 12.380 1.00 0.00 C ATOM 0 H THR A 29 4.662 -1.975 8.702 1.00 0.00 H new ATOM 0 HA THR A 29 2.572 -1.594 10.418 1.00 0.00 H new ATOM 0 HB THR A 29 5.277 -2.872 10.974 1.00 0.00 H new ATOM 0 HG1 THR A 29 4.096 -4.809 10.387 1.00 0.00 H new ATOM 0 HG21 THR A 29 4.095 -4.185 12.695 1.00 0.00 H new ATOM 0 HG22 THR A 29 4.066 -2.444 13.061 1.00 0.00 H new ATOM 0 HG23 THR A 29 2.618 -3.238 12.397 1.00 0.00 H new ATOM 406 N VAL A 30 5.348 -0.219 11.616 1.00 0.00 N ATOM 407 CA VAL A 30 5.852 0.781 12.549 1.00 0.00 C ATOM 408 C VAL A 30 5.101 2.099 12.400 1.00 0.00 C ATOM 409 O VAL A 30 5.047 2.904 13.330 1.00 0.00 O ATOM 410 CB VAL A 30 7.357 1.033 12.342 1.00 0.00 C ATOM 411 CG1 VAL A 30 7.851 2.121 13.283 1.00 0.00 C ATOM 412 CG2 VAL A 30 8.145 -0.253 12.540 1.00 0.00 C ATOM 0 H VAL A 30 6.071 -0.687 11.069 1.00 0.00 H new ATOM 0 HA VAL A 30 5.692 0.387 13.553 1.00 0.00 H new ATOM 0 HB VAL A 30 7.513 1.373 11.318 1.00 0.00 H new ATOM 0 HG11 VAL A 30 8.917 2.285 13.122 1.00 0.00 H new ATOM 0 HG12 VAL A 30 7.308 3.046 13.087 1.00 0.00 H new ATOM 0 HG13 VAL A 30 7.683 1.813 14.315 1.00 0.00 H new ATOM 0 HG21 VAL A 30 9.206 -0.056 12.390 1.00 0.00 H new ATOM 0 HG22 VAL A 30 7.985 -0.626 13.552 1.00 0.00 H new ATOM 0 HG23 VAL A 30 7.809 -1.000 11.821 1.00 0.00 H new ATOM 422 N HIS A 31 4.522 2.315 11.222 1.00 0.00 N ATOM 423 CA HIS A 31 3.773 3.536 10.951 1.00 0.00 C ATOM 424 C HIS A 31 2.317 3.388 11.384 1.00 0.00 C ATOM 425 O HIS A 31 1.744 4.297 11.983 1.00 0.00 O ATOM 426 CB HIS A 31 3.842 3.882 9.463 1.00 0.00 C ATOM 427 CG HIS A 31 2.622 4.588 8.955 1.00 0.00 C ATOM 428 ND1 HIS A 31 2.564 5.954 8.776 1.00 0.00 N ATOM 429 CD2 HIS A 31 1.411 4.110 8.586 1.00 0.00 C ATOM 430 CE1 HIS A 31 1.369 6.286 8.321 1.00 0.00 C ATOM 431 NE2 HIS A 31 0.651 5.184 8.196 1.00 0.00 N ATOM 0 H HIS A 31 4.558 1.660 10.441 1.00 0.00 H new ATOM 0 HA HIS A 31 4.224 4.345 11.526 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.715 4.509 9.284 1.00 0.00 H new ATOM 0 HB3 HIS A 31 3.986 2.965 8.891 1.00 0.00 H new ATOM 0 HD1 HIS A 31 3.325 6.606 8.965 1.00 0.00 H new ATOM 0 HD2 HIS A 31 1.100 3.076 8.596 1.00 0.00 H new ATOM 0 HE1 HIS A 31 1.036 7.287 8.091 1.00 0.00 H new ATOM 439 N GLN A 32 1.727 2.238 11.076 1.00 0.00 N ATOM 440 CA GLN A 32 0.339 1.972 11.433 1.00 0.00 C ATOM 441 C GLN A 32 0.116 2.158 12.930 1.00 0.00 C ATOM 442 O GLN A 32 -1.022 2.214 13.396 1.00 0.00 O ATOM 443 CB GLN A 32 -0.054 0.553 11.019 1.00 0.00 C ATOM 444 CG GLN A 32 0.228 0.245 9.557 1.00 0.00 C ATOM 445 CD GLN A 32 -0.453 -1.024 9.086 1.00 0.00 C ATOM 446 OE1 GLN A 32 0.057 -2.127 9.285 1.00 0.00 O ATOM 447 NE2 GLN A 32 -1.614 -0.875 8.457 1.00 0.00 N ATOM 0 H GLN A 32 2.189 1.476 10.580 1.00 0.00 H new ATOM 0 HA GLN A 32 -0.289 2.685 10.900 1.00 0.00 H new ATOM 0 HB2 GLN A 32 0.485 -0.161 11.642 1.00 0.00 H new ATOM 0 HB3 GLN A 32 -1.117 0.408 11.214 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.106 1.081 8.943 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.304 0.151 9.410 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.000 0.058 8.314 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.119 -1.694 8.118 1.00 0.00 H new ATOM 456 N ARG A 33 1.210 2.253 13.678 1.00 0.00 N ATOM 457 CA ARG A 33 1.134 2.431 15.123 1.00 0.00 C ATOM 458 C ARG A 33 0.153 3.543 15.483 1.00 0.00 C ATOM 459 O ARG A 33 -0.560 3.456 16.484 1.00 0.00 O ATOM 460 CB ARG A 33 2.517 2.753 15.693 1.00 0.00 C ATOM 461 CG ARG A 33 3.477 1.575 15.661 1.00 0.00 C ATOM 462 CD ARG A 33 4.593 1.739 16.682 1.00 0.00 C ATOM 463 NE ARG A 33 4.154 1.396 18.032 1.00 0.00 N ATOM 464 CZ ARG A 33 4.727 1.868 19.133 1.00 0.00 C ATOM 465 NH1 ARG A 33 5.758 2.698 19.045 1.00 0.00 N ATOM 466 NH2 ARG A 33 4.271 1.509 20.326 1.00 0.00 N ATOM 0 H ARG A 33 2.159 2.210 13.308 1.00 0.00 H new ATOM 0 HA ARG A 33 0.777 1.498 15.560 1.00 0.00 H new ATOM 0 HB2 ARG A 33 2.950 3.579 15.129 1.00 0.00 H new ATOM 0 HB3 ARG A 33 2.406 3.093 16.723 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.931 0.653 15.862 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.906 1.480 14.663 1.00 0.00 H new ATOM 0 HD2 ARG A 33 5.436 1.106 16.403 1.00 0.00 H new ATOM 0 HD3 ARG A 33 4.949 2.769 16.667 1.00 0.00 H new ATOM 0 HE ARG A 33 3.364 0.759 18.135 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.113 2.975 18.130 1.00 0.00 H new ATOM 0 HH12 ARG A 33 6.196 3.059 19.893 1.00 0.00 H new ATOM 0 HH21 ARG A 33 3.479 0.870 20.398 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.712 1.872 21.171 1.00 0.00 H new ATOM 480 N ILE A 34 0.122 4.587 14.662 1.00 0.00 N ATOM 481 CA ILE A 34 -0.772 5.715 14.893 1.00 0.00 C ATOM 482 C ILE A 34 -2.218 5.342 14.587 1.00 0.00 C ATOM 483 O ILE A 34 -3.152 5.945 15.118 1.00 0.00 O ATOM 484 CB ILE A 34 -0.375 6.932 14.037 1.00 0.00 C ATOM 485 CG1 ILE A 34 -1.017 6.840 12.652 1.00 0.00 C ATOM 486 CG2 ILE A 34 1.139 7.027 13.920 1.00 0.00 C ATOM 487 CD1 ILE A 34 -0.423 5.755 11.781 1.00 0.00 C ATOM 0 H ILE A 34 0.706 4.675 13.830 1.00 0.00 H new ATOM 0 HA ILE A 34 -0.683 5.978 15.947 1.00 0.00 H new ATOM 0 HB ILE A 34 -0.739 7.835 14.526 1.00 0.00 H new ATOM 0 HG12 ILE A 34 -2.085 6.658 12.767 1.00 0.00 H new ATOM 0 HG13 ILE A 34 -0.910 7.800 12.146 1.00 0.00 H new ATOM 0 HG21 ILE A 34 1.403 7.892 13.312 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.575 7.135 14.913 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.525 6.122 13.451 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -0.927 5.748 10.814 1.00 0.00 H new ATOM 0 HD12 ILE A 34 0.640 5.947 11.635 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -0.554 4.787 12.265 1.00 0.00 H new ATOM 499 N HIS A 35 -2.397 4.343 13.729 1.00 0.00 N ATOM 500 CA HIS A 35 -3.731 3.887 13.354 1.00 0.00 C ATOM 501 C HIS A 35 -4.315 2.973 14.427 1.00 0.00 C ATOM 502 O HIS A 35 -5.528 2.771 14.493 1.00 0.00 O ATOM 503 CB HIS A 35 -3.684 3.153 12.014 1.00 0.00 C ATOM 504 CG HIS A 35 -3.338 4.039 10.857 1.00 0.00 C ATOM 505 ND1 HIS A 35 -3.920 5.272 10.654 1.00 0.00 N ATOM 506 CD2 HIS A 35 -2.462 3.866 9.839 1.00 0.00 C ATOM 507 CE1 HIS A 35 -3.419 5.818 9.560 1.00 0.00 C ATOM 508 NE2 HIS A 35 -2.532 4.985 9.047 1.00 0.00 N ATOM 0 H HIS A 35 -1.636 3.834 13.280 1.00 0.00 H new ATOM 0 HA HIS A 35 -4.373 4.762 13.258 1.00 0.00 H new ATOM 0 HB2 HIS A 35 -2.952 2.348 12.076 1.00 0.00 H new ATOM 0 HB3 HIS A 35 -4.653 2.689 11.829 1.00 0.00 H new ATOM 0 HD1 HIS A 35 -4.627 5.697 11.254 1.00 0.00 H new ATOM 0 HD2 HIS A 35 -1.827 3.007 9.680 1.00 0.00 H new ATOM 0 HE1 HIS A 35 -3.689 6.782 9.154 1.00 0.00 H new ATOM 516 N THR A 36 -3.444 2.423 15.267 1.00 0.00 N ATOM 517 CA THR A 36 -3.872 1.530 16.336 1.00 0.00 C ATOM 518 C THR A 36 -3.704 2.186 17.702 1.00 0.00 C ATOM 519 O THR A 36 -2.647 2.734 18.012 1.00 0.00 O ATOM 520 CB THR A 36 -3.083 0.207 16.314 1.00 0.00 C ATOM 521 OG1 THR A 36 -3.405 -0.575 17.469 1.00 0.00 O ATOM 522 CG2 THR A 36 -1.585 0.472 16.275 1.00 0.00 C ATOM 0 H THR A 36 -2.437 2.581 15.227 1.00 0.00 H new ATOM 0 HA THR A 36 -4.927 1.318 16.165 1.00 0.00 H new ATOM 0 HB THR A 36 -3.362 -0.343 15.415 1.00 0.00 H new ATOM 0 HG1 THR A 36 -2.901 -1.415 17.446 1.00 0.00 H new ATOM 0 HG21 THR A 36 -1.048 -0.476 16.260 1.00 0.00 H new ATOM 0 HG22 THR A 36 -1.340 1.042 15.379 1.00 0.00 H new ATOM 0 HG23 THR A 36 -1.293 1.040 17.158 1.00 0.00 H new ATOM 530 N GLY A 37 -4.753 2.125 18.516 1.00 0.00 N ATOM 531 CA GLY A 37 -4.700 2.717 19.840 1.00 0.00 C ATOM 532 C GLY A 37 -5.444 4.036 19.915 1.00 0.00 C ATOM 533 O GLY A 37 -6.640 4.065 20.201 1.00 0.00 O ATOM 0 H GLY A 37 -5.639 1.676 18.282 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -5.126 2.021 20.563 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -3.659 2.874 20.123 1.00 0.00 H new ATOM 537 N GLU A 38 -4.733 5.130 19.660 1.00 0.00 N ATOM 538 CA GLU A 38 -5.334 6.458 19.703 1.00 0.00 C ATOM 539 C GLU A 38 -6.147 6.729 18.440 1.00 0.00 C ATOM 540 O GLU A 38 -5.835 6.216 17.365 1.00 0.00 O ATOM 541 CB GLU A 38 -4.251 7.527 19.865 1.00 0.00 C ATOM 542 CG GLU A 38 -3.791 7.714 21.301 1.00 0.00 C ATOM 543 CD GLU A 38 -2.619 8.669 21.418 1.00 0.00 C ATOM 544 OE1 GLU A 38 -2.772 9.848 21.035 1.00 0.00 O ATOM 545 OE2 GLU A 38 -1.548 8.237 21.893 1.00 0.00 O ATOM 0 H GLU A 38 -3.741 5.123 19.422 1.00 0.00 H new ATOM 0 HA GLU A 38 -6.005 6.497 20.561 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.392 7.259 19.249 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -4.630 8.477 19.487 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.622 8.089 21.899 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -3.510 6.747 21.717 1.00 0.00 H new ATOM 552 N LYS A 39 -7.192 7.538 18.579 1.00 0.00 N ATOM 553 CA LYS A 39 -8.050 7.879 17.451 1.00 0.00 C ATOM 554 C LYS A 39 -7.242 7.972 16.160 1.00 0.00 C ATOM 555 O LYS A 39 -6.094 8.416 16.150 1.00 0.00 O ATOM 556 CB LYS A 39 -8.768 9.205 17.712 1.00 0.00 C ATOM 557 CG LYS A 39 -7.850 10.413 17.666 1.00 0.00 C ATOM 558 CD LYS A 39 -7.258 10.717 19.032 1.00 0.00 C ATOM 559 CE LYS A 39 -8.190 11.589 19.861 1.00 0.00 C ATOM 560 NZ LYS A 39 -9.347 10.816 20.392 1.00 0.00 N ATOM 0 H LYS A 39 -7.465 7.970 19.462 1.00 0.00 H new ATOM 0 HA LYS A 39 -8.791 7.087 17.339 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -9.559 9.332 16.973 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -9.249 9.162 18.689 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -7.046 10.233 16.952 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -8.406 11.280 17.308 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -7.064 9.784 19.561 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -6.299 11.220 18.910 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -7.635 12.028 20.690 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -8.555 12.414 19.250 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -9.687 11.259 21.269 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -10.113 10.809 19.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -9.050 9.839 20.590 1.00 0.00 H new ATOM 574 N PRO A 40 -7.855 7.546 15.045 1.00 0.00 N ATOM 575 CA PRO A 40 -7.211 7.574 13.729 1.00 0.00 C ATOM 576 C PRO A 40 -7.027 8.994 13.203 1.00 0.00 C ATOM 577 O PRO A 40 -7.653 9.933 13.694 1.00 0.00 O ATOM 578 CB PRO A 40 -8.185 6.797 12.841 1.00 0.00 C ATOM 579 CG PRO A 40 -9.508 6.947 13.509 1.00 0.00 C ATOM 580 CD PRO A 40 -9.223 7.006 14.984 1.00 0.00 C ATOM 0 HA PRO A 40 -6.207 7.150 13.758 1.00 0.00 H new ATOM 0 HB2 PRO A 40 -8.205 7.200 11.828 1.00 0.00 H new ATOM 0 HB3 PRO A 40 -7.898 5.748 12.762 1.00 0.00 H new ATOM 0 HG2 PRO A 40 -10.014 7.852 13.173 1.00 0.00 H new ATOM 0 HG3 PRO A 40 -10.162 6.108 13.271 1.00 0.00 H new ATOM 0 HD2 PRO A 40 -9.932 7.649 15.505 1.00 0.00 H new ATOM 0 HD3 PRO A 40 -9.287 6.021 15.446 1.00 0.00 H new ATOM 588 N SER A 41 -6.165 9.142 12.202 1.00 0.00 N ATOM 589 CA SER A 41 -5.897 10.449 11.612 1.00 0.00 C ATOM 590 C SER A 41 -5.951 10.378 10.089 1.00 0.00 C ATOM 591 O SER A 41 -5.919 9.296 9.505 1.00 0.00 O ATOM 592 CB SER A 41 -4.528 10.963 12.062 1.00 0.00 C ATOM 593 OG SER A 41 -3.487 10.126 11.588 1.00 0.00 O ATOM 0 H SER A 41 -5.641 8.374 11.783 1.00 0.00 H new ATOM 0 HA SER A 41 -6.667 11.140 11.954 1.00 0.00 H new ATOM 0 HB2 SER A 41 -4.378 11.978 11.694 1.00 0.00 H new ATOM 0 HB3 SER A 41 -4.494 11.010 13.150 1.00 0.00 H new ATOM 0 HG SER A 41 -2.623 10.477 11.888 1.00 0.00 H new ATOM 599 N GLY A 42 -6.033 11.542 9.451 1.00 0.00 N ATOM 600 CA GLY A 42 -6.090 11.591 8.002 1.00 0.00 C ATOM 601 C GLY A 42 -7.512 11.639 7.480 1.00 0.00 C ATOM 602 O GLY A 42 -8.478 11.609 8.243 1.00 0.00 O ATOM 0 H GLY A 42 -6.061 12.451 9.912 1.00 0.00 H new ATOM 0 HA2 GLY A 42 -5.547 12.468 7.649 1.00 0.00 H new ATOM 0 HA3 GLY A 42 -5.585 10.717 7.592 1.00 0.00 H new ATOM 606 N PRO A 43 -7.655 11.717 6.148 1.00 0.00 N ATOM 607 CA PRO A 43 -8.966 11.773 5.495 1.00 0.00 C ATOM 608 C PRO A 43 -9.721 10.451 5.597 1.00 0.00 C ATOM 609 O PRO A 43 -9.168 9.387 5.321 1.00 0.00 O ATOM 610 CB PRO A 43 -8.623 12.081 4.036 1.00 0.00 C ATOM 611 CG PRO A 43 -7.237 11.565 3.855 1.00 0.00 C ATOM 612 CD PRO A 43 -6.548 11.758 5.178 1.00 0.00 C ATOM 0 HA PRO A 43 -9.621 12.511 5.958 1.00 0.00 H new ATOM 0 HB2 PRO A 43 -9.319 11.593 3.354 1.00 0.00 H new ATOM 0 HB3 PRO A 43 -8.677 13.151 3.834 1.00 0.00 H new ATOM 0 HG2 PRO A 43 -7.246 10.513 3.569 1.00 0.00 H new ATOM 0 HG3 PRO A 43 -6.719 12.106 3.063 1.00 0.00 H new ATOM 0 HD2 PRO A 43 -5.817 10.972 5.369 1.00 0.00 H new ATOM 0 HD3 PRO A 43 -6.013 12.707 5.218 1.00 0.00 H new ATOM 620 N SER A 44 -10.987 10.527 5.993 1.00 0.00 N ATOM 621 CA SER A 44 -11.817 9.336 6.135 1.00 0.00 C ATOM 622 C SER A 44 -13.049 9.423 5.240 1.00 0.00 C ATOM 623 O SER A 44 -13.273 8.565 4.387 1.00 0.00 O ATOM 624 CB SER A 44 -12.243 9.156 7.593 1.00 0.00 C ATOM 625 OG SER A 44 -13.077 8.020 7.743 1.00 0.00 O ATOM 0 H SER A 44 -11.461 11.401 6.221 1.00 0.00 H new ATOM 0 HA SER A 44 -11.226 8.473 5.828 1.00 0.00 H new ATOM 0 HB2 SER A 44 -11.360 9.049 8.223 1.00 0.00 H new ATOM 0 HB3 SER A 44 -12.771 10.047 7.934 1.00 0.00 H new ATOM 0 HG SER A 44 -13.335 7.925 8.684 1.00 0.00 H new ATOM 631 N SER A 45 -13.846 10.468 5.441 1.00 0.00 N ATOM 632 CA SER A 45 -15.059 10.667 4.656 1.00 0.00 C ATOM 633 C SER A 45 -15.643 12.055 4.901 1.00 0.00 C ATOM 634 O SER A 45 -15.450 12.643 5.963 1.00 0.00 O ATOM 635 CB SER A 45 -16.096 9.596 5.001 1.00 0.00 C ATOM 636 OG SER A 45 -17.047 9.453 3.959 1.00 0.00 O ATOM 0 H SER A 45 -13.673 11.190 6.141 1.00 0.00 H new ATOM 0 HA SER A 45 -14.798 10.583 3.601 1.00 0.00 H new ATOM 0 HB2 SER A 45 -15.596 8.643 5.174 1.00 0.00 H new ATOM 0 HB3 SER A 45 -16.604 9.862 5.928 1.00 0.00 H new ATOM 0 HG SER A 45 -17.698 8.762 4.203 1.00 0.00 H new ATOM 642 N GLY A 46 -16.359 12.572 3.907 1.00 0.00 N ATOM 643 CA GLY A 46 -16.961 13.887 4.033 1.00 0.00 C ATOM 644 C GLY A 46 -17.655 14.082 5.366 1.00 0.00 C ATOM 645 O GLY A 46 -17.455 15.116 6.000 1.00 0.00 O ATOM 0 H GLY A 46 -16.533 12.104 3.017 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -16.191 14.649 3.913 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -17.681 14.032 3.228 1.00 0.00 H new TER 649 GLY A 46 HETATM 650 ZN ZN A 201 -1.193 4.629 7.747 1.00 0.00 ZN