USER MOD reduce.3.24.130724 H: found=0, std=0, add=328, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 326 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 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ -128:sc= 1.21 (180deg=-0.518) 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 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= -0.106 X(o=-0.11,f=-0.18) USER MOD Single : A 36 THR OG1 : rot 3:sc= 0.0317 USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= -0.0343 USER MOD Single : A 44 SER OG : rot 18:sc= 0.207 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 10.748 -17.248 9.228 1.00 0.00 N ATOM 2 CA GLY A 1 9.433 -16.655 9.071 1.00 0.00 C ATOM 3 C GLY A 1 9.472 -15.356 8.290 1.00 0.00 C ATOM 4 O GLY A 1 9.220 -14.285 8.841 1.00 0.00 O ATOM 0 H1 GLY A 1 10.667 -18.133 9.768 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.152 -17.450 8.291 1.00 0.00 H new ATOM 0 H3 GLY A 1 11.368 -16.587 9.737 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.778 -17.362 8.562 1.00 0.00 H new ATOM 0 HA3 GLY A 1 9.001 -16.471 10.055 1.00 0.00 H new ATOM 8 N SER A 2 9.790 -15.451 7.003 1.00 0.00 N ATOM 9 CA SER A 2 9.866 -14.273 6.146 1.00 0.00 C ATOM 10 C SER A 2 8.736 -13.298 6.461 1.00 0.00 C ATOM 11 O SER A 2 7.567 -13.581 6.200 1.00 0.00 O ATOM 12 CB SER A 2 9.806 -14.684 4.674 1.00 0.00 C ATOM 13 OG SER A 2 11.018 -15.293 4.264 1.00 0.00 O ATOM 0 H SER A 2 9.999 -16.331 6.531 1.00 0.00 H new ATOM 0 HA SER A 2 10.816 -13.774 6.338 1.00 0.00 H new ATOM 0 HB2 SER A 2 8.978 -15.376 4.520 1.00 0.00 H new ATOM 0 HB3 SER A 2 9.609 -13.808 4.056 1.00 0.00 H new ATOM 0 HG SER A 2 10.953 -15.548 3.320 1.00 0.00 H new ATOM 19 N SER A 3 9.095 -12.148 7.023 1.00 0.00 N ATOM 20 CA SER A 3 8.112 -11.131 7.377 1.00 0.00 C ATOM 21 C SER A 3 7.872 -10.177 6.211 1.00 0.00 C ATOM 22 O SER A 3 8.813 -9.727 5.560 1.00 0.00 O ATOM 23 CB SER A 3 8.578 -10.347 8.605 1.00 0.00 C ATOM 24 OG SER A 3 7.476 -9.808 9.315 1.00 0.00 O ATOM 0 H SER A 3 10.059 -11.898 7.243 1.00 0.00 H new ATOM 0 HA SER A 3 7.174 -11.634 7.610 1.00 0.00 H new ATOM 0 HB2 SER A 3 9.153 -11.001 9.261 1.00 0.00 H new ATOM 0 HB3 SER A 3 9.244 -9.542 8.295 1.00 0.00 H new ATOM 0 HG SER A 3 7.801 -9.313 10.096 1.00 0.00 H new ATOM 30 N GLY A 4 6.603 -9.874 5.953 1.00 0.00 N ATOM 31 CA GLY A 4 6.261 -8.976 4.866 1.00 0.00 C ATOM 32 C GLY A 4 4.781 -8.996 4.541 1.00 0.00 C ATOM 33 O GLY A 4 3.944 -9.133 5.434 1.00 0.00 O ATOM 0 H GLY A 4 5.806 -10.235 6.478 1.00 0.00 H new ATOM 0 HA2 GLY A 4 6.558 -7.961 5.130 1.00 0.00 H new ATOM 0 HA3 GLY A 4 6.829 -9.253 3.978 1.00 0.00 H new ATOM 37 N SER A 5 4.456 -8.857 3.260 1.00 0.00 N ATOM 38 CA SER A 5 3.066 -8.854 2.820 1.00 0.00 C ATOM 39 C SER A 5 2.687 -10.199 2.208 1.00 0.00 C ATOM 40 O SER A 5 3.254 -10.616 1.198 1.00 0.00 O ATOM 41 CB SER A 5 2.832 -7.735 1.804 1.00 0.00 C ATOM 42 OG SER A 5 1.460 -7.629 1.467 1.00 0.00 O ATOM 0 H SER A 5 5.136 -8.745 2.508 1.00 0.00 H new ATOM 0 HA SER A 5 2.436 -8.680 3.692 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.183 -6.788 2.214 1.00 0.00 H new ATOM 0 HB3 SER A 5 3.416 -7.929 0.905 1.00 0.00 H new ATOM 0 HG SER A 5 1.338 -6.905 0.818 1.00 0.00 H new ATOM 48 N SER A 6 1.724 -10.874 2.827 1.00 0.00 N ATOM 49 CA SER A 6 1.271 -12.174 2.347 1.00 0.00 C ATOM 50 C SER A 6 -0.156 -12.089 1.813 1.00 0.00 C ATOM 51 O SER A 6 -0.958 -11.280 2.278 1.00 0.00 O ATOM 52 CB SER A 6 1.347 -13.211 3.469 1.00 0.00 C ATOM 53 OG SER A 6 0.243 -13.091 4.350 1.00 0.00 O ATOM 0 H SER A 6 1.242 -10.542 3.662 1.00 0.00 H new ATOM 0 HA SER A 6 1.927 -12.482 1.533 1.00 0.00 H new ATOM 0 HB2 SER A 6 1.368 -14.213 3.041 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.276 -13.082 4.025 1.00 0.00 H new ATOM 0 HG SER A 6 0.314 -13.766 5.057 1.00 0.00 H new ATOM 59 N GLY A 7 -0.466 -12.932 0.833 1.00 0.00 N ATOM 60 CA GLY A 7 -1.796 -12.937 0.251 1.00 0.00 C ATOM 61 C GLY A 7 -2.888 -12.900 1.301 1.00 0.00 C ATOM 62 O GLY A 7 -3.149 -13.900 1.971 1.00 0.00 O ATOM 0 H GLY A 7 0.180 -13.612 0.431 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -1.903 -12.077 -0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -1.917 -13.829 -0.363 1.00 0.00 H new ATOM 66 N SER A 8 -3.528 -11.744 1.447 1.00 0.00 N ATOM 67 CA SER A 8 -4.595 -11.580 2.428 1.00 0.00 C ATOM 68 C SER A 8 -5.958 -11.535 1.745 1.00 0.00 C ATOM 69 O SER A 8 -6.898 -12.209 2.164 1.00 0.00 O ATOM 70 CB SER A 8 -4.376 -10.302 3.241 1.00 0.00 C ATOM 71 OG SER A 8 -4.233 -9.176 2.393 1.00 0.00 O ATOM 0 H SER A 8 -3.326 -10.908 0.899 1.00 0.00 H new ATOM 0 HA SER A 8 -4.573 -12.438 3.100 1.00 0.00 H new ATOM 0 HB2 SER A 8 -5.218 -10.148 3.916 1.00 0.00 H new ATOM 0 HB3 SER A 8 -3.486 -10.410 3.861 1.00 0.00 H new ATOM 0 HG SER A 8 -4.096 -8.372 2.937 1.00 0.00 H new ATOM 77 N GLY A 9 -6.058 -10.734 0.688 1.00 0.00 N ATOM 78 CA GLY A 9 -7.309 -10.614 -0.037 1.00 0.00 C ATOM 79 C GLY A 9 -7.100 -10.348 -1.514 1.00 0.00 C ATOM 80 O GLY A 9 -5.973 -10.131 -1.959 1.00 0.00 O ATOM 0 H GLY A 9 -5.294 -10.166 0.321 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.886 -11.531 0.086 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -7.899 -9.806 0.395 1.00 0.00 H new ATOM 84 N GLU A 10 -8.188 -10.365 -2.277 1.00 0.00 N ATOM 85 CA GLU A 10 -8.117 -10.126 -3.714 1.00 0.00 C ATOM 86 C GLU A 10 -8.671 -8.747 -4.064 1.00 0.00 C ATOM 87 O GLU A 10 -9.763 -8.376 -3.635 1.00 0.00 O ATOM 88 CB GLU A 10 -8.892 -11.205 -4.472 1.00 0.00 C ATOM 89 CG GLU A 10 -10.376 -11.231 -4.148 1.00 0.00 C ATOM 90 CD GLU A 10 -11.086 -12.424 -4.758 1.00 0.00 C ATOM 91 OE1 GLU A 10 -10.705 -12.833 -5.875 1.00 0.00 O ATOM 92 OE2 GLU A 10 -12.022 -12.949 -4.120 1.00 0.00 O ATOM 0 H GLU A 10 -9.129 -10.542 -1.925 1.00 0.00 H new ATOM 0 HA GLU A 10 -7.069 -10.165 -4.011 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -8.765 -11.046 -5.543 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -8.461 -12.179 -4.241 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -10.507 -11.249 -3.066 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -10.839 -10.313 -4.510 1.00 0.00 H new ATOM 99 N LYS A 11 -7.908 -7.991 -4.846 1.00 0.00 N ATOM 100 CA LYS A 11 -8.319 -6.654 -5.255 1.00 0.00 C ATOM 101 C LYS A 11 -8.174 -6.477 -6.764 1.00 0.00 C ATOM 102 O LYS A 11 -7.225 -6.961 -7.381 1.00 0.00 O ATOM 103 CB LYS A 11 -7.488 -5.596 -4.525 1.00 0.00 C ATOM 104 CG LYS A 11 -7.876 -5.418 -3.068 1.00 0.00 C ATOM 105 CD LYS A 11 -7.239 -6.479 -2.187 1.00 0.00 C ATOM 106 CE LYS A 11 -5.855 -6.057 -1.718 1.00 0.00 C ATOM 107 NZ LYS A 11 -5.923 -5.107 -0.573 1.00 0.00 N ATOM 0 H LYS A 11 -7.001 -8.282 -5.209 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.369 -6.528 -4.991 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -6.435 -5.871 -4.581 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -7.596 -4.642 -5.040 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -7.569 -4.429 -2.727 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.961 -5.467 -2.971 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -7.876 -6.666 -1.322 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.167 -7.416 -2.739 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -5.286 -6.939 -1.424 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.318 -5.592 -2.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -5.350 -4.266 -0.786 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.911 -4.822 -0.416 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -5.556 -5.569 0.283 1.00 0.00 H new ATOM 121 N PRO A 12 -9.135 -5.767 -7.373 1.00 0.00 N ATOM 122 CA PRO A 12 -9.134 -5.509 -8.816 1.00 0.00 C ATOM 123 C PRO A 12 -8.025 -4.550 -9.233 1.00 0.00 C ATOM 124 O PRO A 12 -7.366 -4.753 -10.253 1.00 0.00 O ATOM 125 CB PRO A 12 -10.507 -4.879 -9.064 1.00 0.00 C ATOM 126 CG PRO A 12 -10.887 -4.271 -7.758 1.00 0.00 C ATOM 127 CD PRO A 12 -10.296 -5.161 -6.699 1.00 0.00 C ATOM 0 HA PRO A 12 -8.955 -6.417 -9.392 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.461 -4.127 -9.852 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.235 -5.627 -9.379 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.501 -3.255 -7.674 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.971 -4.210 -7.656 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.998 -4.594 -5.817 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.007 -5.917 -6.366 1.00 0.00 H new ATOM 135 N TYR A 13 -7.823 -3.505 -8.438 1.00 0.00 N ATOM 136 CA TYR A 13 -6.794 -2.513 -8.726 1.00 0.00 C ATOM 137 C TYR A 13 -5.497 -2.845 -7.995 1.00 0.00 C ATOM 138 O TYR A 13 -5.512 -3.250 -6.832 1.00 0.00 O ATOM 139 CB TYR A 13 -7.276 -1.117 -8.325 1.00 0.00 C ATOM 140 CG TYR A 13 -8.707 -0.833 -8.721 1.00 0.00 C ATOM 141 CD1 TYR A 13 -9.018 -0.378 -9.996 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.748 -1.020 -7.820 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.325 -0.116 -10.362 1.00 0.00 C ATOM 144 CE2 TYR A 13 -11.057 -0.763 -8.178 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.340 -0.311 -9.450 1.00 0.00 C ATOM 146 OH TYR A 13 -12.643 -0.052 -9.810 1.00 0.00 O ATOM 0 H TYR A 13 -8.358 -3.323 -7.589 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.599 -2.529 -9.798 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.178 -1.004 -7.245 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.626 -0.372 -8.784 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.225 -0.226 -10.714 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.530 -1.372 -6.823 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.550 0.239 -11.357 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.855 -0.915 -7.466 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.235 -0.242 -9.053 1.00 0.00 H new ATOM 156 N LYS A 14 -4.375 -2.670 -8.685 1.00 0.00 N ATOM 157 CA LYS A 14 -3.067 -2.948 -8.103 1.00 0.00 C ATOM 158 C LYS A 14 -2.026 -1.952 -8.603 1.00 0.00 C ATOM 159 O LYS A 14 -2.104 -1.473 -9.735 1.00 0.00 O ATOM 160 CB LYS A 14 -2.629 -4.374 -8.443 1.00 0.00 C ATOM 161 CG LYS A 14 -3.598 -5.440 -7.962 1.00 0.00 C ATOM 162 CD LYS A 14 -4.649 -5.753 -9.014 1.00 0.00 C ATOM 163 CE LYS A 14 -4.083 -6.622 -10.126 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.044 -8.060 -9.742 1.00 0.00 N ATOM 0 H LYS A 14 -4.345 -2.337 -9.649 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.149 -2.847 -7.021 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.513 -4.461 -9.523 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.650 -4.559 -8.001 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.048 -6.348 -7.714 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.086 -5.103 -7.047 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.492 -6.261 -8.547 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -5.031 -4.823 -9.436 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.689 -6.502 -11.024 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.076 -6.285 -10.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -3.652 -8.618 -10.527 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.445 -8.178 -8.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -5.008 -8.389 -9.531 1.00 0.00 H new ATOM 178 N CYS A 15 -1.052 -1.645 -7.754 1.00 0.00 N ATOM 179 CA CYS A 15 0.006 -0.707 -8.109 1.00 0.00 C ATOM 180 C CYS A 15 0.937 -1.309 -9.158 1.00 0.00 C ATOM 181 O CYS A 15 1.000 -2.527 -9.322 1.00 0.00 O ATOM 182 CB CYS A 15 0.806 -0.313 -6.866 1.00 0.00 C ATOM 183 SG CYS A 15 1.935 1.094 -7.123 1.00 0.00 S ATOM 0 H CYS A 15 -0.973 -2.033 -6.814 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.459 0.184 -8.530 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.111 -0.066 -6.063 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.385 -1.174 -6.532 1.00 0.00 H new ATOM 188 N VAL A 16 1.660 -0.446 -9.864 1.00 0.00 N ATOM 189 CA VAL A 16 2.590 -0.891 -10.896 1.00 0.00 C ATOM 190 C VAL A 16 4.033 -0.786 -10.417 1.00 0.00 C ATOM 191 O VAL A 16 4.927 -1.430 -10.965 1.00 0.00 O ATOM 192 CB VAL A 16 2.428 -0.071 -12.189 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.503 1.419 -11.889 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.484 -0.471 -13.209 1.00 0.00 C ATOM 0 H VAL A 16 1.620 0.566 -9.740 1.00 0.00 H new ATOM 0 HA VAL A 16 2.355 -1.935 -11.105 1.00 0.00 H new ATOM 0 HB VAL A 16 1.447 -0.283 -12.613 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.387 1.983 -12.815 1.00 0.00 H new ATOM 0 HG12 VAL A 16 1.707 1.691 -11.196 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.469 1.652 -11.441 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.355 0.118 -14.117 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.476 -0.289 -12.796 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.379 -1.530 -13.446 1.00 0.00 H new ATOM 204 N GLU A 17 4.253 0.029 -9.390 1.00 0.00 N ATOM 205 CA GLU A 17 5.589 0.218 -8.838 1.00 0.00 C ATOM 206 C GLU A 17 5.967 -0.940 -7.919 1.00 0.00 C ATOM 207 O GLU A 17 7.022 -1.554 -8.078 1.00 0.00 O ATOM 208 CB GLU A 17 5.665 1.539 -8.069 1.00 0.00 C ATOM 209 CG GLU A 17 5.667 2.766 -8.966 1.00 0.00 C ATOM 210 CD GLU A 17 4.874 2.557 -10.242 1.00 0.00 C ATOM 211 OE1 GLU A 17 5.199 1.616 -10.995 1.00 0.00 O ATOM 212 OE2 GLU A 17 3.929 3.336 -10.486 1.00 0.00 O ATOM 0 H GLU A 17 3.524 0.569 -8.924 1.00 0.00 H new ATOM 0 HA GLU A 17 6.296 0.247 -9.667 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.819 1.601 -7.385 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.569 1.543 -7.459 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.251 3.612 -8.419 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.695 3.024 -9.220 1.00 0.00 H new ATOM 219 N CYS A 18 5.098 -1.232 -6.957 1.00 0.00 N ATOM 220 CA CYS A 18 5.338 -2.315 -6.012 1.00 0.00 C ATOM 221 C CYS A 18 4.440 -3.511 -6.314 1.00 0.00 C ATOM 222 O CYS A 18 4.862 -4.662 -6.204 1.00 0.00 O ATOM 223 CB CYS A 18 5.100 -1.833 -4.580 1.00 0.00 C ATOM 224 SG CYS A 18 3.410 -1.226 -4.272 1.00 0.00 S ATOM 0 H CYS A 18 4.220 -0.733 -6.812 1.00 0.00 H new ATOM 0 HA CYS A 18 6.377 -2.629 -6.115 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.312 -2.652 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.808 -1.036 -4.354 1.00 0.00 H new ATOM 229 N GLY A 19 3.197 -3.230 -6.695 1.00 0.00 N ATOM 230 CA GLY A 19 2.258 -4.291 -7.007 1.00 0.00 C ATOM 231 C GLY A 19 1.226 -4.492 -5.915 1.00 0.00 C ATOM 232 O GLY A 19 0.619 -5.558 -5.811 1.00 0.00 O ATOM 0 H GLY A 19 2.824 -2.286 -6.793 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.751 -4.059 -7.944 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.804 -5.221 -7.162 1.00 0.00 H new ATOM 236 N LYS A 20 1.026 -3.464 -5.096 1.00 0.00 N ATOM 237 CA LYS A 20 0.060 -3.531 -4.006 1.00 0.00 C ATOM 238 C LYS A 20 -1.344 -3.796 -4.538 1.00 0.00 C ATOM 239 O LYS A 20 -1.543 -3.952 -5.742 1.00 0.00 O ATOM 240 CB LYS A 20 0.076 -2.228 -3.203 1.00 0.00 C ATOM 241 CG LYS A 20 1.088 -2.223 -2.071 1.00 0.00 C ATOM 242 CD LYS A 20 0.677 -3.165 -0.951 1.00 0.00 C ATOM 243 CE LYS A 20 1.888 -3.726 -0.222 1.00 0.00 C ATOM 244 NZ LYS A 20 1.533 -4.235 1.132 1.00 0.00 N ATOM 0 H LYS A 20 1.520 -2.575 -5.167 1.00 0.00 H new ATOM 0 HA LYS A 20 0.343 -4.357 -3.353 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.293 -1.399 -3.876 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -0.918 -2.053 -2.791 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.065 -2.516 -2.454 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.190 -1.212 -1.678 1.00 0.00 H new ATOM 0 HD2 LYS A 20 0.039 -2.635 -0.244 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.086 -3.984 -1.361 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.325 -4.533 -0.810 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.649 -2.951 -0.131 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 2.385 -4.609 1.597 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.140 -3.459 1.702 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.826 -4.993 1.044 1.00 0.00 H new ATOM 258 N GLY A 21 -2.316 -3.845 -3.632 1.00 0.00 N ATOM 259 CA GLY A 21 -3.690 -4.090 -4.031 1.00 0.00 C ATOM 260 C GLY A 21 -4.680 -3.252 -3.246 1.00 0.00 C ATOM 261 O GLY A 21 -4.621 -3.198 -2.017 1.00 0.00 O ATOM 0 H GLY A 21 -2.177 -3.719 -2.629 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.800 -3.876 -5.094 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.922 -5.146 -3.893 1.00 0.00 H new ATOM 265 N TYR A 22 -5.591 -2.596 -3.956 1.00 0.00 N ATOM 266 CA TYR A 22 -6.595 -1.753 -3.318 1.00 0.00 C ATOM 267 C TYR A 22 -7.971 -1.983 -3.934 1.00 0.00 C ATOM 268 O TYR A 22 -8.150 -1.865 -5.147 1.00 0.00 O ATOM 269 CB TYR A 22 -6.208 -0.278 -3.443 1.00 0.00 C ATOM 270 CG TYR A 22 -5.001 0.103 -2.617 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.713 -0.129 -3.083 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.149 0.698 -1.369 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.608 0.218 -2.331 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.049 1.049 -0.611 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.780 0.806 -1.095 1.00 0.00 C ATOM 276 OH TYR A 22 -1.682 1.154 -0.344 1.00 0.00 O ATOM 0 H TYR A 22 -5.655 -2.632 -4.973 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.640 -2.022 -2.263 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.008 -0.051 -4.490 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.055 0.338 -3.140 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.573 -0.589 -4.050 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.141 0.889 -0.986 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.614 0.030 -2.709 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.182 1.511 0.356 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.977 1.558 0.499 1.00 0.00 H new ATOM 286 N LYS A 23 -8.943 -2.313 -3.090 1.00 0.00 N ATOM 287 CA LYS A 23 -10.305 -2.559 -3.549 1.00 0.00 C ATOM 288 C LYS A 23 -10.894 -1.311 -4.199 1.00 0.00 C ATOM 289 O LYS A 23 -11.725 -1.404 -5.103 1.00 0.00 O ATOM 290 CB LYS A 23 -11.187 -3.002 -2.379 1.00 0.00 C ATOM 291 CG LYS A 23 -10.917 -4.424 -1.918 1.00 0.00 C ATOM 292 CD LYS A 23 -11.967 -4.898 -0.928 1.00 0.00 C ATOM 293 CE LYS A 23 -13.265 -5.271 -1.627 1.00 0.00 C ATOM 294 NZ LYS A 23 -14.286 -5.778 -0.669 1.00 0.00 N ATOM 0 H LYS A 23 -8.813 -2.416 -2.084 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.273 -3.354 -4.294 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -11.033 -2.322 -1.541 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -12.234 -2.916 -2.671 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -10.902 -5.090 -2.780 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -9.931 -4.477 -1.457 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -11.588 -5.760 -0.379 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -12.159 -4.113 -0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -13.659 -4.400 -2.150 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.065 -6.032 -2.381 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -15.156 -6.021 -1.185 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -13.921 -6.625 -0.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -14.496 -5.043 0.036 1.00 0.00 H new ATOM 308 N ARG A 24 -10.456 -0.145 -3.735 1.00 0.00 N ATOM 309 CA ARG A 24 -10.940 1.121 -4.272 1.00 0.00 C ATOM 310 C ARG A 24 -9.831 1.854 -5.020 1.00 0.00 C ATOM 311 O ARG A 24 -8.927 2.423 -4.408 1.00 0.00 O ATOM 312 CB ARG A 24 -11.480 2.004 -3.146 1.00 0.00 C ATOM 313 CG ARG A 24 -11.785 3.428 -3.581 1.00 0.00 C ATOM 314 CD ARG A 24 -13.212 3.561 -4.092 1.00 0.00 C ATOM 315 NE ARG A 24 -13.569 4.951 -4.363 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.818 5.403 -4.361 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.824 4.578 -4.103 1.00 0.00 N ATOM 318 NH2 ARG A 24 -15.062 6.681 -4.617 1.00 0.00 N ATOM 0 H ARG A 24 -9.767 -0.051 -2.989 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.746 0.905 -4.973 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.388 1.553 -2.746 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.752 2.029 -2.335 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.633 4.106 -2.742 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -11.088 3.728 -4.363 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.327 2.973 -5.003 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.901 3.147 -3.356 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.818 5.611 -4.565 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.639 3.594 -3.906 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.782 4.927 -4.102 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -14.290 7.318 -4.816 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -16.021 7.027 -4.615 1.00 0.00 H new ATOM 332 N ARG A 25 -9.906 1.834 -6.347 1.00 0.00 N ATOM 333 CA ARG A 25 -8.907 2.495 -7.178 1.00 0.00 C ATOM 334 C ARG A 25 -8.486 3.828 -6.566 1.00 0.00 C ATOM 335 O ARG A 25 -7.307 4.186 -6.582 1.00 0.00 O ATOM 336 CB ARG A 25 -9.454 2.720 -8.589 1.00 0.00 C ATOM 337 CG ARG A 25 -8.388 3.100 -9.603 1.00 0.00 C ATOM 338 CD ARG A 25 -9.003 3.505 -10.933 1.00 0.00 C ATOM 339 NE ARG A 25 -9.171 2.363 -11.828 1.00 0.00 N ATOM 340 CZ ARG A 25 -9.414 2.479 -13.129 1.00 0.00 C ATOM 341 NH1 ARG A 25 -9.515 3.679 -13.684 1.00 0.00 N ATOM 342 NH2 ARG A 25 -9.555 1.393 -13.878 1.00 0.00 N ATOM 0 H ARG A 25 -10.648 1.368 -6.869 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.032 1.848 -7.234 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.955 1.812 -8.924 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.208 3.506 -8.556 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.790 3.923 -9.212 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.712 2.258 -9.755 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.971 3.973 -10.757 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.370 4.252 -11.413 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.098 1.426 -11.433 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.406 4.516 -13.112 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -9.702 3.765 -14.683 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -9.477 0.468 -13.455 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.742 1.483 -14.877 1.00 0.00 H new ATOM 356 N LEU A 26 -9.456 4.559 -6.029 1.00 0.00 N ATOM 357 CA LEU A 26 -9.187 5.853 -5.412 1.00 0.00 C ATOM 358 C LEU A 26 -8.078 5.740 -4.371 1.00 0.00 C ATOM 359 O LEU A 26 -7.169 6.569 -4.325 1.00 0.00 O ATOM 360 CB LEU A 26 -10.457 6.405 -4.762 1.00 0.00 C ATOM 361 CG LEU A 26 -10.339 7.792 -4.129 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.384 7.759 -2.946 1.00 0.00 C ATOM 363 CD2 LEU A 26 -9.880 8.811 -5.161 1.00 0.00 C ATOM 0 H LEU A 26 -10.436 4.278 -6.008 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.859 6.538 -6.193 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.243 6.438 -5.517 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.782 5.704 -3.994 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.323 8.091 -3.766 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.313 8.755 -2.508 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.756 7.059 -2.198 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.398 7.439 -3.283 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.801 9.792 -4.693 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.907 8.517 -5.554 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.603 8.854 -5.976 1.00 0.00 H new ATOM 375 N ASP A 27 -8.158 4.708 -3.539 1.00 0.00 N ATOM 376 CA ASP A 27 -7.159 4.483 -2.500 1.00 0.00 C ATOM 377 C ASP A 27 -5.774 4.293 -3.111 1.00 0.00 C ATOM 378 O ASP A 27 -4.794 4.882 -2.651 1.00 0.00 O ATOM 379 CB ASP A 27 -7.531 3.261 -1.660 1.00 0.00 C ATOM 380 CG ASP A 27 -8.555 3.585 -0.589 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.424 4.445 -0.841 1.00 0.00 O ATOM 382 OD2 ASP A 27 -8.486 2.980 0.501 1.00 0.00 O ATOM 0 H ASP A 27 -8.904 4.013 -3.563 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.136 5.362 -1.856 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -7.926 2.482 -2.312 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.633 2.859 -1.191 1.00 0.00 H new ATOM 387 N LEU A 28 -5.698 3.466 -4.148 1.00 0.00 N ATOM 388 CA LEU A 28 -4.433 3.197 -4.821 1.00 0.00 C ATOM 389 C LEU A 28 -3.866 4.468 -5.445 1.00 0.00 C ATOM 390 O LEU A 28 -2.691 4.789 -5.267 1.00 0.00 O ATOM 391 CB LEU A 28 -4.623 2.128 -5.898 1.00 0.00 C ATOM 392 CG LEU A 28 -3.506 2.014 -6.936 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.458 1.008 -6.485 1.00 0.00 C ATOM 394 CD2 LEU A 28 -4.075 1.623 -8.292 1.00 0.00 C ATOM 0 H LEU A 28 -6.498 2.970 -4.541 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.725 2.833 -4.077 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.735 1.162 -5.406 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.558 2.330 -6.421 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.026 2.988 -7.033 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.671 0.941 -7.236 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -2.028 1.331 -5.537 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.923 0.030 -6.358 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.266 1.547 -9.018 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.581 0.661 -8.211 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.786 2.381 -8.620 1.00 0.00 H new ATOM 406 N ASP A 29 -4.710 5.190 -6.175 1.00 0.00 N ATOM 407 CA ASP A 29 -4.295 6.428 -6.823 1.00 0.00 C ATOM 408 C ASP A 29 -3.532 7.321 -5.849 1.00 0.00 C ATOM 409 O ASP A 29 -2.584 8.008 -6.233 1.00 0.00 O ATOM 410 CB ASP A 29 -5.513 7.175 -7.371 1.00 0.00 C ATOM 411 CG ASP A 29 -5.136 8.210 -8.412 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.096 8.029 -9.080 1.00 0.00 O ATOM 413 OD2 ASP A 29 -5.880 9.203 -8.559 1.00 0.00 O ATOM 0 H ASP A 29 -5.686 4.939 -6.332 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.633 6.172 -7.650 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.208 6.459 -7.810 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -6.036 7.664 -6.549 1.00 0.00 H new ATOM 418 N PHE A 30 -3.952 7.308 -4.588 1.00 0.00 N ATOM 419 CA PHE A 30 -3.309 8.118 -3.560 1.00 0.00 C ATOM 420 C PHE A 30 -2.024 7.457 -3.071 1.00 0.00 C ATOM 421 O PHE A 30 -1.138 8.120 -2.530 1.00 0.00 O ATOM 422 CB PHE A 30 -4.263 8.338 -2.384 1.00 0.00 C ATOM 423 CG PHE A 30 -4.010 9.617 -1.638 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.880 9.764 -0.850 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.903 10.673 -1.725 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.644 10.939 -0.163 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.673 11.851 -1.040 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.543 11.984 -0.257 1.00 0.00 C ATOM 0 H PHE A 30 -4.735 6.746 -4.254 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.055 9.083 -3.999 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.288 8.339 -2.754 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.174 7.500 -1.693 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -2.175 8.950 -0.772 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.789 10.574 -2.335 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.758 11.041 0.447 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.376 12.667 -1.117 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.362 12.903 0.281 1.00 0.00 H new ATOM 438 N HIS A 31 -1.930 6.145 -3.265 1.00 0.00 N ATOM 439 CA HIS A 31 -0.754 5.393 -2.843 1.00 0.00 C ATOM 440 C HIS A 31 0.432 5.679 -3.760 1.00 0.00 C ATOM 441 O HIS A 31 1.542 5.930 -3.293 1.00 0.00 O ATOM 442 CB HIS A 31 -1.057 3.894 -2.835 1.00 0.00 C ATOM 443 CG HIS A 31 0.150 3.038 -3.068 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.078 2.762 -2.085 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.578 2.393 -4.178 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.025 1.987 -2.582 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.745 1.748 -3.851 1.00 0.00 N ATOM 0 H HIS A 31 -2.654 5.581 -3.711 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.494 5.709 -1.833 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.502 3.627 -1.877 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.800 3.678 -3.603 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.039 3.103 -1.125 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.092 2.387 -5.142 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.882 1.612 -2.043 1.00 0.00 H new ATOM 455 N GLN A 32 0.187 5.639 -5.066 1.00 0.00 N ATOM 456 CA GLN A 32 1.235 5.893 -6.047 1.00 0.00 C ATOM 457 C GLN A 32 2.029 7.144 -5.684 1.00 0.00 C ATOM 458 O GLN A 32 3.164 7.320 -6.128 1.00 0.00 O ATOM 459 CB GLN A 32 0.629 6.047 -7.444 1.00 0.00 C ATOM 460 CG GLN A 32 0.178 4.732 -8.059 1.00 0.00 C ATOM 461 CD GLN A 32 -0.837 4.925 -9.169 1.00 0.00 C ATOM 462 OE1 GLN A 32 -0.783 5.905 -9.912 1.00 0.00 O ATOM 463 NE2 GLN A 32 -1.771 3.989 -9.286 1.00 0.00 N ATOM 0 H GLN A 32 -0.727 5.433 -5.469 1.00 0.00 H new ATOM 0 HA GLN A 32 1.914 5.040 -6.045 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.223 6.724 -7.389 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.364 6.513 -8.101 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.046 4.203 -8.453 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.254 4.101 -7.282 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -1.778 3.193 -8.648 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -2.482 4.066 -10.014 1.00 0.00 H new ATOM 472 N ARG A 33 1.425 8.008 -4.876 1.00 0.00 N ATOM 473 CA ARG A 33 2.076 9.243 -4.455 1.00 0.00 C ATOM 474 C ARG A 33 3.460 8.959 -3.879 1.00 0.00 C ATOM 475 O ARG A 33 4.417 9.685 -4.149 1.00 0.00 O ATOM 476 CB ARG A 33 1.218 9.968 -3.415 1.00 0.00 C ATOM 477 CG ARG A 33 0.030 10.703 -4.012 1.00 0.00 C ATOM 478 CD ARG A 33 -0.563 11.697 -3.026 1.00 0.00 C ATOM 479 NE ARG A 33 0.163 12.965 -3.024 1.00 0.00 N ATOM 480 CZ ARG A 33 0.027 13.891 -3.965 1.00 0.00 C ATOM 481 NH1 ARG A 33 -0.805 13.694 -4.979 1.00 0.00 N ATOM 482 NH2 ARG A 33 0.722 15.019 -3.894 1.00 0.00 N ATOM 0 H ARG A 33 0.486 7.876 -4.500 1.00 0.00 H new ATOM 0 HA ARG A 33 2.190 9.881 -5.331 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.857 9.243 -2.685 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.841 10.681 -2.875 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.342 11.227 -4.916 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.733 9.983 -4.308 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.608 11.878 -3.278 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.546 11.268 -2.024 1.00 0.00 H new ATOM 0 HE ARG A 33 0.810 13.149 -2.257 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.342 12.829 -5.037 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -0.907 14.408 -5.701 1.00 0.00 H new ATOM 0 HH21 ARG A 33 1.362 15.176 -3.115 1.00 0.00 H new ATOM 0 HH22 ARG A 33 0.616 15.730 -4.618 1.00 0.00 H new ATOM 496 N VAL A 34 3.559 7.898 -3.084 1.00 0.00 N ATOM 497 CA VAL A 34 4.826 7.518 -2.471 1.00 0.00 C ATOM 498 C VAL A 34 5.852 7.127 -3.528 1.00 0.00 C ATOM 499 O VAL A 34 7.058 7.165 -3.281 1.00 0.00 O ATOM 500 CB VAL A 34 4.644 6.345 -1.489 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.606 6.690 -0.432 1.00 0.00 C ATOM 502 CG2 VAL A 34 4.255 5.079 -2.237 1.00 0.00 C ATOM 0 H VAL A 34 2.777 7.287 -2.850 1.00 0.00 H new ATOM 0 HA VAL A 34 5.187 8.388 -1.923 1.00 0.00 H new ATOM 0 HB VAL A 34 5.594 6.164 -0.986 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.491 5.850 0.253 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.931 7.569 0.124 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.651 6.899 -0.914 1.00 0.00 H new ATOM 0 HG21 VAL A 34 4.131 4.261 -1.528 1.00 0.00 H new ATOM 0 HG22 VAL A 34 3.318 5.244 -2.769 1.00 0.00 H new ATOM 0 HG23 VAL A 34 5.037 4.824 -2.952 1.00 0.00 H new ATOM 512 N HIS A 35 5.366 6.750 -4.706 1.00 0.00 N ATOM 513 CA HIS A 35 6.242 6.353 -5.803 1.00 0.00 C ATOM 514 C HIS A 35 6.639 7.560 -6.646 1.00 0.00 C ATOM 515 O HIS A 35 7.749 7.623 -7.177 1.00 0.00 O ATOM 516 CB HIS A 35 5.554 5.307 -6.680 1.00 0.00 C ATOM 517 CG HIS A 35 5.414 3.970 -6.021 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.493 3.221 -5.601 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.312 3.248 -5.708 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.061 2.096 -5.060 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.741 2.088 -5.112 1.00 0.00 N ATOM 0 H HIS A 35 4.371 6.711 -4.926 1.00 0.00 H new ATOM 0 HA HIS A 35 7.146 5.919 -5.375 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.565 5.671 -6.957 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.121 5.190 -7.604 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.472 3.493 -5.694 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.286 3.532 -5.893 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.682 1.315 -4.646 1.00 0.00 H new ATOM 529 N THR A 36 5.726 8.519 -6.767 1.00 0.00 N ATOM 530 CA THR A 36 5.979 9.723 -7.547 1.00 0.00 C ATOM 531 C THR A 36 6.797 10.733 -6.749 1.00 0.00 C ATOM 532 O THR A 36 6.375 11.872 -6.554 1.00 0.00 O ATOM 533 CB THR A 36 4.665 10.387 -7.999 1.00 0.00 C ATOM 534 OG1 THR A 36 3.825 10.633 -6.865 1.00 0.00 O ATOM 535 CG2 THR A 36 3.930 9.506 -8.998 1.00 0.00 C ATOM 0 H THR A 36 4.803 8.484 -6.334 1.00 0.00 H new ATOM 0 HA THR A 36 6.543 9.416 -8.427 1.00 0.00 H new ATOM 0 HB THR A 36 4.909 11.333 -8.482 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.293 10.364 -6.047 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.005 9.995 -9.303 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.560 9.344 -9.872 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.697 8.547 -8.535 1.00 0.00 H new ATOM 543 N GLY A 37 7.970 10.307 -6.290 1.00 0.00 N ATOM 544 CA GLY A 37 8.829 11.187 -5.519 1.00 0.00 C ATOM 545 C GLY A 37 10.167 10.554 -5.195 1.00 0.00 C ATOM 546 O GLY A 37 10.252 9.671 -4.342 1.00 0.00 O ATOM 0 H GLY A 37 8.341 9.368 -6.438 1.00 0.00 H new ATOM 0 HA2 GLY A 37 8.993 12.109 -6.076 1.00 0.00 H new ATOM 0 HA3 GLY A 37 8.326 11.460 -4.591 1.00 0.00 H new ATOM 550 N GLU A 38 11.214 11.004 -5.878 1.00 0.00 N ATOM 551 CA GLU A 38 12.554 10.472 -5.659 1.00 0.00 C ATOM 552 C GLU A 38 12.615 8.989 -6.010 1.00 0.00 C ATOM 553 O GLU A 38 13.032 8.163 -5.198 1.00 0.00 O ATOM 554 CB GLU A 38 12.978 10.681 -4.204 1.00 0.00 C ATOM 555 CG GLU A 38 14.466 10.481 -3.968 1.00 0.00 C ATOM 556 CD GLU A 38 15.297 11.647 -4.468 1.00 0.00 C ATOM 557 OE1 GLU A 38 15.462 11.772 -5.699 1.00 0.00 O ATOM 558 OE2 GLU A 38 15.783 12.433 -3.628 1.00 0.00 O ATOM 0 H GLU A 38 11.161 11.735 -6.587 1.00 0.00 H new ATOM 0 HA GLU A 38 13.242 11.010 -6.311 1.00 0.00 H new ATOM 0 HB2 GLU A 38 12.702 11.689 -3.895 1.00 0.00 H new ATOM 0 HB3 GLU A 38 12.422 9.990 -3.570 1.00 0.00 H new ATOM 0 HG2 GLU A 38 14.646 10.342 -2.902 1.00 0.00 H new ATOM 0 HG3 GLU A 38 14.790 9.568 -4.467 1.00 0.00 H new ATOM 565 N LYS A 39 12.196 8.657 -7.227 1.00 0.00 N ATOM 566 CA LYS A 39 12.202 7.274 -7.688 1.00 0.00 C ATOM 567 C LYS A 39 13.270 7.062 -8.757 1.00 0.00 C ATOM 568 O LYS A 39 13.354 7.820 -9.724 1.00 0.00 O ATOM 569 CB LYS A 39 10.827 6.893 -8.243 1.00 0.00 C ATOM 570 CG LYS A 39 10.551 5.400 -8.210 1.00 0.00 C ATOM 571 CD LYS A 39 9.971 4.970 -6.873 1.00 0.00 C ATOM 572 CE LYS A 39 11.067 4.643 -5.870 1.00 0.00 C ATOM 573 NZ LYS A 39 10.562 3.797 -4.753 1.00 0.00 N ATOM 0 H LYS A 39 11.848 9.328 -7.912 1.00 0.00 H new ATOM 0 HA LYS A 39 12.433 6.634 -6.836 1.00 0.00 H new ATOM 0 HB2 LYS A 39 10.057 7.409 -7.669 1.00 0.00 H new ATOM 0 HB3 LYS A 39 10.749 7.246 -9.271 1.00 0.00 H new ATOM 0 HG2 LYS A 39 9.857 5.140 -9.009 1.00 0.00 H new ATOM 0 HG3 LYS A 39 11.475 4.854 -8.399 1.00 0.00 H new ATOM 0 HD2 LYS A 39 9.339 5.765 -6.477 1.00 0.00 H new ATOM 0 HD3 LYS A 39 9.334 4.097 -7.015 1.00 0.00 H new ATOM 0 HE2 LYS A 39 11.881 4.126 -6.378 1.00 0.00 H new ATOM 0 HE3 LYS A 39 11.479 5.568 -5.467 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 11.339 3.596 -4.091 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 9.802 4.300 -4.252 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 10.192 2.903 -5.134 1.00 0.00 H new ATOM 587 N LEU A 40 14.082 6.026 -8.577 1.00 0.00 N ATOM 588 CA LEU A 40 15.144 5.713 -9.528 1.00 0.00 C ATOM 589 C LEU A 40 14.574 5.478 -10.923 1.00 0.00 C ATOM 590 O LEU A 40 15.193 5.835 -11.925 1.00 0.00 O ATOM 591 CB LEU A 40 15.920 4.478 -9.066 1.00 0.00 C ATOM 592 CG LEU A 40 15.219 3.133 -9.261 1.00 0.00 C ATOM 593 CD1 LEU A 40 16.239 2.014 -9.395 1.00 0.00 C ATOM 594 CD2 LEU A 40 14.268 2.856 -8.105 1.00 0.00 C ATOM 0 H LEU A 40 14.026 5.389 -7.782 1.00 0.00 H new ATOM 0 HA LEU A 40 15.822 6.565 -9.572 1.00 0.00 H new ATOM 0 HB2 LEU A 40 16.870 4.450 -9.599 1.00 0.00 H new ATOM 0 HB3 LEU A 40 16.152 4.594 -8.007 1.00 0.00 H new ATOM 0 HG LEU A 40 14.637 3.177 -10.182 1.00 0.00 H new ATOM 0 HD11 LEU A 40 15.722 1.065 -9.533 1.00 0.00 H new ATOM 0 HD12 LEU A 40 16.880 2.207 -10.256 1.00 0.00 H new ATOM 0 HD13 LEU A 40 16.848 1.967 -8.492 1.00 0.00 H new ATOM 0 HD21 LEU A 40 13.777 1.895 -8.260 1.00 0.00 H new ATOM 0 HD22 LEU A 40 14.829 2.831 -7.171 1.00 0.00 H new ATOM 0 HD23 LEU A 40 13.516 3.643 -8.056 1.00 0.00 H new ATOM 606 N SER A 41 13.390 4.877 -10.979 1.00 0.00 N ATOM 607 CA SER A 41 12.737 4.592 -12.252 1.00 0.00 C ATOM 608 C SER A 41 11.690 5.654 -12.574 1.00 0.00 C ATOM 609 O SER A 41 11.184 6.335 -11.683 1.00 0.00 O ATOM 610 CB SER A 41 12.083 3.210 -12.216 1.00 0.00 C ATOM 611 OG SER A 41 11.370 2.952 -13.413 1.00 0.00 O ATOM 0 H SER A 41 12.863 4.578 -10.158 1.00 0.00 H new ATOM 0 HA SER A 41 13.497 4.606 -13.033 1.00 0.00 H new ATOM 0 HB2 SER A 41 12.847 2.446 -12.072 1.00 0.00 H new ATOM 0 HB3 SER A 41 11.405 3.147 -11.365 1.00 0.00 H new ATOM 0 HG SER A 41 10.963 2.062 -13.366 1.00 0.00 H new ATOM 617 N GLY A 42 11.369 5.790 -13.858 1.00 0.00 N ATOM 618 CA GLY A 42 10.385 6.770 -14.277 1.00 0.00 C ATOM 619 C GLY A 42 10.611 7.249 -15.697 1.00 0.00 C ATOM 620 O GLY A 42 11.745 7.438 -16.138 1.00 0.00 O ATOM 0 H GLY A 42 11.773 5.238 -14.615 1.00 0.00 H new ATOM 0 HA2 GLY A 42 9.388 6.336 -14.198 1.00 0.00 H new ATOM 0 HA3 GLY A 42 10.416 7.624 -13.600 1.00 0.00 H new ATOM 624 N PRO A 43 9.513 7.450 -16.440 1.00 0.00 N ATOM 625 CA PRO A 43 9.571 7.911 -17.830 1.00 0.00 C ATOM 626 C PRO A 43 10.032 9.360 -17.942 1.00 0.00 C ATOM 627 O PRO A 43 10.092 9.920 -19.037 1.00 0.00 O ATOM 628 CB PRO A 43 8.124 7.771 -18.311 1.00 0.00 C ATOM 629 CG PRO A 43 7.302 7.865 -17.072 1.00 0.00 C ATOM 630 CD PRO A 43 8.129 7.245 -15.979 1.00 0.00 C ATOM 0 HA PRO A 43 10.288 7.339 -18.419 1.00 0.00 H new ATOM 0 HB2 PRO A 43 7.864 8.558 -19.019 1.00 0.00 H new ATOM 0 HB3 PRO A 43 7.966 6.820 -18.820 1.00 0.00 H new ATOM 0 HG2 PRO A 43 7.063 8.903 -16.840 1.00 0.00 H new ATOM 0 HG3 PRO A 43 6.355 7.339 -17.191 1.00 0.00 H new ATOM 0 HD2 PRO A 43 7.950 7.727 -15.018 1.00 0.00 H new ATOM 0 HD3 PRO A 43 7.900 6.187 -15.853 1.00 0.00 H new ATOM 638 N SER A 44 10.357 9.963 -16.803 1.00 0.00 N ATOM 639 CA SER A 44 10.809 11.348 -16.773 1.00 0.00 C ATOM 640 C SER A 44 11.623 11.681 -18.020 1.00 0.00 C ATOM 641 O SER A 44 12.562 10.967 -18.370 1.00 0.00 O ATOM 642 CB SER A 44 11.648 11.607 -15.519 1.00 0.00 C ATOM 643 OG SER A 44 12.836 10.835 -15.533 1.00 0.00 O ATOM 0 H SER A 44 10.315 9.513 -15.888 1.00 0.00 H new ATOM 0 HA SER A 44 9.929 11.991 -16.752 1.00 0.00 H new ATOM 0 HB2 SER A 44 11.899 12.666 -15.458 1.00 0.00 H new ATOM 0 HB3 SER A 44 11.064 11.366 -14.631 1.00 0.00 H new ATOM 0 HG SER A 44 13.016 10.529 -16.446 1.00 0.00 H new ATOM 649 N SER A 45 11.255 12.771 -18.685 1.00 0.00 N ATOM 650 CA SER A 45 11.947 13.198 -19.896 1.00 0.00 C ATOM 651 C SER A 45 12.057 14.719 -19.951 1.00 0.00 C ATOM 652 O SER A 45 11.445 15.426 -19.152 1.00 0.00 O ATOM 653 CB SER A 45 11.215 12.682 -21.136 1.00 0.00 C ATOM 654 OG SER A 45 9.846 13.049 -21.110 1.00 0.00 O ATOM 0 H SER A 45 10.482 13.375 -18.406 1.00 0.00 H new ATOM 0 HA SER A 45 12.953 12.779 -19.877 1.00 0.00 H new ATOM 0 HB2 SER A 45 11.685 13.084 -22.033 1.00 0.00 H new ATOM 0 HB3 SER A 45 11.303 11.597 -21.189 1.00 0.00 H new ATOM 0 HG SER A 45 9.401 12.709 -21.914 1.00 0.00 H new ATOM 660 N GLY A 46 12.842 15.215 -20.903 1.00 0.00 N ATOM 661 CA GLY A 46 13.018 16.648 -21.046 1.00 0.00 C ATOM 662 C GLY A 46 13.202 17.346 -19.713 1.00 0.00 C ATOM 663 O GLY A 46 13.027 18.562 -19.645 1.00 0.00 O ATOM 0 H GLY A 46 13.359 14.650 -21.577 1.00 0.00 H new ATOM 0 HA2 GLY A 46 13.885 16.843 -21.677 1.00 0.00 H new ATOM 0 HA3 GLY A 46 12.151 17.068 -21.556 1.00 0.00 H new TER 667 GLY A 46 HETATM 668 ZN ZN A 201 3.172 1.013 -5.080 1.00 0.00 ZN