USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 287 hydrogens (2 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ -116:sc= 0.136 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -179:sc= 0.862 (180deg=0.794) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HD1:sc= -0.216 X(o=-0.22,f=-0.041) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 32 THR OG1 : rot 74:sc= 0.456 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -12.440 -1.973 1.992 1.00 0.00 N ATOM 2 CA TYR A 1 -12.576 -2.342 0.570 1.00 0.00 C ATOM 3 C TYR A 1 -11.424 -3.256 0.148 1.00 0.00 C ATOM 4 O TYR A 1 -10.407 -3.254 0.839 1.00 0.00 O ATOM 5 CB TYR A 1 -12.657 -1.082 -0.303 1.00 0.00 C ATOM 6 CG TYR A 1 -14.064 -0.524 -0.389 1.00 0.00 C ATOM 7 CD1 TYR A 1 -14.996 -1.101 -1.277 1.00 0.00 C ATOM 8 CD2 TYR A 1 -14.444 0.572 0.412 1.00 0.00 C ATOM 9 CE1 TYR A 1 -16.296 -0.573 -1.388 1.00 0.00 C ATOM 10 CE2 TYR A 1 -15.749 1.092 0.316 1.00 0.00 C ATOM 11 CZ TYR A 1 -16.670 0.533 -0.595 1.00 0.00 C ATOM 12 OH TYR A 1 -17.905 1.091 -0.714 1.00 0.00 O ATOM 0 H1 TYR A 1 -13.243 -2.358 2.529 1.00 0.00 H new ATOM 0 H2 TYR A 1 -11.553 -2.364 2.369 1.00 0.00 H new ATOM 0 H3 TYR A 1 -12.428 -0.937 2.082 1.00 0.00 H new ATOM 0 HA TYR A 1 -13.504 -2.897 0.430 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -11.992 -0.320 0.102 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -12.300 -1.316 -1.306 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -14.710 -1.953 -1.876 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -13.735 1.012 1.098 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -17.003 -1.012 -2.076 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -16.046 1.921 0.941 1.00 0.00 H new ATOM 0 HH TYR A 1 -17.987 1.841 -0.089 1.00 0.00 H new ATOM 24 N PRO A 2 -11.598 -4.063 -0.920 1.00 0.00 N ATOM 25 CA PRO A 2 -10.528 -4.856 -1.516 1.00 0.00 C ATOM 26 C PRO A 2 -9.549 -3.975 -2.303 1.00 0.00 C ATOM 27 O PRO A 2 -9.798 -2.783 -2.498 1.00 0.00 O ATOM 28 CB PRO A 2 -11.223 -5.855 -2.448 1.00 0.00 C ATOM 29 CG PRO A 2 -12.557 -5.203 -2.810 1.00 0.00 C ATOM 30 CD PRO A 2 -12.792 -4.126 -1.753 1.00 0.00 C ATOM 0 HA PRO A 2 -9.938 -5.357 -0.749 1.00 0.00 H new ATOM 0 HB2 PRO A 2 -10.624 -6.046 -3.338 1.00 0.00 H new ATOM 0 HB3 PRO A 2 -11.375 -6.815 -1.954 1.00 0.00 H new ATOM 0 HG2 PRO A 2 -12.522 -4.769 -3.809 1.00 0.00 H new ATOM 0 HG3 PRO A 2 -13.364 -5.936 -2.808 1.00 0.00 H new ATOM 0 HD2 PRO A 2 -12.982 -3.162 -2.224 1.00 0.00 H new ATOM 0 HD3 PRO A 2 -13.668 -4.365 -1.150 1.00 0.00 H new ATOM 38 N ALA A 3 -8.466 -4.602 -2.794 1.00 0.00 N ATOM 39 CA ALA A 3 -7.293 -3.954 -3.394 1.00 0.00 C ATOM 40 C ALA A 3 -6.534 -3.133 -2.340 1.00 0.00 C ATOM 41 O ALA A 3 -7.105 -2.854 -1.291 1.00 0.00 O ATOM 42 CB ALA A 3 -7.709 -3.114 -4.615 1.00 0.00 C ATOM 0 H ALA A 3 -8.383 -5.619 -2.782 1.00 0.00 H new ATOM 0 HA ALA A 3 -6.605 -4.718 -3.755 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -6.828 -2.640 -5.048 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -8.176 -3.760 -5.359 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -8.418 -2.346 -4.304 1.00 0.00 H new ATOM 48 N LYS A 4 -5.266 -2.763 -2.598 1.00 0.00 N ATOM 49 CA LYS A 4 -4.397 -2.012 -1.672 1.00 0.00 C ATOM 50 C LYS A 4 -5.152 -0.819 -1.048 1.00 0.00 C ATOM 51 O LYS A 4 -5.269 0.215 -1.705 1.00 0.00 O ATOM 52 CB LYS A 4 -3.120 -1.547 -2.392 1.00 0.00 C ATOM 53 CG LYS A 4 -2.066 -1.042 -1.384 1.00 0.00 C ATOM 54 CD LYS A 4 -1.022 -0.139 -2.059 1.00 0.00 C ATOM 55 CE LYS A 4 -1.547 1.296 -2.106 1.00 0.00 C ATOM 56 NZ LYS A 4 -1.394 1.980 -0.804 1.00 0.00 N ATOM 0 H LYS A 4 -4.805 -2.984 -3.480 1.00 0.00 H new ATOM 0 HA LYS A 4 -4.106 -2.677 -0.859 1.00 0.00 H new ATOM 0 HB2 LYS A 4 -2.706 -2.371 -2.973 1.00 0.00 H new ATOM 0 HB3 LYS A 4 -3.365 -0.752 -3.096 1.00 0.00 H new ATOM 0 HG2 LYS A 4 -2.561 -0.491 -0.585 1.00 0.00 H new ATOM 0 HG3 LYS A 4 -1.567 -1.894 -0.922 1.00 0.00 H new ATOM 0 HD2 LYS A 4 -0.082 -0.176 -1.508 1.00 0.00 H new ATOM 0 HD3 LYS A 4 -0.815 -0.495 -3.068 1.00 0.00 H new ATOM 0 HE2 LYS A 4 -1.012 1.854 -2.875 1.00 0.00 H new ATOM 0 HE3 LYS A 4 -2.599 1.289 -2.391 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 -1.777 2.945 -0.872 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 -1.911 1.453 -0.072 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 -0.386 2.024 -0.552 1.00 0.00 H new ATOM 70 N PRO A 5 -5.699 -0.958 0.176 1.00 0.00 N ATOM 71 CA PRO A 5 -6.545 0.072 0.755 1.00 0.00 C ATOM 72 C PRO A 5 -5.684 1.256 1.194 1.00 0.00 C ATOM 73 O PRO A 5 -4.477 1.110 1.387 1.00 0.00 O ATOM 74 CB PRO A 5 -7.292 -0.602 1.909 1.00 0.00 C ATOM 75 CG PRO A 5 -6.491 -1.863 2.250 1.00 0.00 C ATOM 76 CD PRO A 5 -5.535 -2.087 1.082 1.00 0.00 C ATOM 0 HA PRO A 5 -7.267 0.483 0.049 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -7.360 0.062 2.771 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -8.312 -0.854 1.619 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -5.943 -1.736 3.183 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.151 -2.720 2.383 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -4.505 -2.153 1.433 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.759 -3.025 0.574 1.00 0.00 H new ATOM 84 N GLU A 6 -6.286 2.443 1.304 1.00 0.00 N ATOM 85 CA GLU A 6 -5.569 3.681 1.627 1.00 0.00 C ATOM 86 C GLU A 6 -6.545 4.656 2.291 1.00 0.00 C ATOM 87 O GLU A 6 -7.495 5.123 1.662 1.00 0.00 O ATOM 88 CB GLU A 6 -4.916 4.342 0.387 1.00 0.00 C ATOM 89 CG GLU A 6 -4.500 3.364 -0.719 1.00 0.00 C ATOM 90 CD GLU A 6 -3.847 4.028 -1.923 1.00 0.00 C ATOM 91 OE1 GLU A 6 -2.601 4.145 -1.847 1.00 0.00 O ATOM 92 OE2 GLU A 6 -4.563 4.298 -2.915 1.00 0.00 O ATOM 0 H GLU A 6 -7.289 2.574 1.171 1.00 0.00 H new ATOM 0 HA GLU A 6 -4.754 3.428 2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -5.615 5.066 -0.032 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -4.036 4.898 0.710 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -3.808 2.633 -0.301 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -5.380 2.815 -1.053 1.00 0.00 H new ATOM 99 N ALA A 7 -6.350 4.930 3.581 1.00 0.00 N ATOM 100 CA ALA A 7 -7.192 5.863 4.322 1.00 0.00 C ATOM 101 C ALA A 7 -6.352 6.550 5.413 1.00 0.00 C ATOM 102 O ALA A 7 -6.271 6.045 6.534 1.00 0.00 O ATOM 103 CB ALA A 7 -8.451 5.137 4.839 1.00 0.00 C ATOM 0 H ALA A 7 -5.605 4.512 4.138 1.00 0.00 H new ATOM 0 HA ALA A 7 -7.561 6.661 3.677 1.00 0.00 H new ATOM 0 HB1 ALA A 7 -9.075 5.840 5.391 1.00 0.00 H new ATOM 0 HB2 ALA A 7 -9.013 4.738 3.995 1.00 0.00 H new ATOM 0 HB3 ALA A 7 -8.155 4.320 5.497 1.00 0.00 H new ATOM 109 N PRO A 8 -5.661 7.662 5.088 1.00 0.00 N ATOM 110 CA PRO A 8 -4.886 8.399 6.070 1.00 0.00 C ATOM 111 C PRO A 8 -5.820 9.110 7.054 1.00 0.00 C ATOM 112 O PRO A 8 -6.819 9.711 6.656 1.00 0.00 O ATOM 113 CB PRO A 8 -4.014 9.377 5.284 1.00 0.00 C ATOM 114 CG PRO A 8 -4.692 9.523 3.918 1.00 0.00 C ATOM 115 CD PRO A 8 -5.668 8.350 3.804 1.00 0.00 C ATOM 0 HA PRO A 8 -4.257 7.744 6.672 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -3.946 10.338 5.793 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -2.997 8.999 5.179 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -5.216 10.476 3.843 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.957 9.499 3.113 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -6.670 8.704 3.562 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -5.367 7.675 3.003 1.00 0.00 H new ATOM 123 N GLY A 9 -5.461 9.030 8.336 1.00 0.00 N ATOM 124 CA GLY A 9 -6.163 9.658 9.452 1.00 0.00 C ATOM 125 C GLY A 9 -5.263 10.663 10.172 1.00 0.00 C ATOM 126 O GLY A 9 -4.534 11.421 9.537 1.00 0.00 O ATOM 0 H GLY A 9 -4.640 8.504 8.635 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -7.057 10.163 9.086 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -6.494 8.893 10.154 1.00 0.00 H new ATOM 130 N GLU A 10 -5.298 10.640 11.506 1.00 0.00 N ATOM 131 CA GLU A 10 -4.521 11.520 12.397 1.00 0.00 C ATOM 132 C GLU A 10 -3.375 10.776 13.110 1.00 0.00 C ATOM 133 O GLU A 10 -2.917 11.172 14.180 1.00 0.00 O ATOM 134 CB GLU A 10 -5.490 12.241 13.362 1.00 0.00 C ATOM 135 CG GLU A 10 -5.795 13.662 12.874 1.00 0.00 C ATOM 136 CD GLU A 10 -4.572 14.576 13.030 1.00 0.00 C ATOM 137 OE1 GLU A 10 -4.329 15.030 14.170 1.00 0.00 O ATOM 138 OE2 GLU A 10 -3.907 14.826 12.002 1.00 0.00 O ATOM 0 H GLU A 10 -5.888 9.986 12.019 1.00 0.00 H new ATOM 0 HA GLU A 10 -4.014 12.278 11.801 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -6.417 11.674 13.443 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -5.053 12.281 14.360 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -6.099 13.633 11.828 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -6.633 14.071 13.438 1.00 0.00 H new ATOM 145 N ASP A 11 -2.905 9.678 12.509 1.00 0.00 N ATOM 146 CA ASP A 11 -1.836 8.842 13.050 1.00 0.00 C ATOM 147 C ASP A 11 -1.148 8.081 11.909 1.00 0.00 C ATOM 148 O ASP A 11 -1.360 6.890 11.712 1.00 0.00 O ATOM 149 CB ASP A 11 -2.407 7.916 14.143 1.00 0.00 C ATOM 150 CG ASP A 11 -1.333 7.583 15.182 1.00 0.00 C ATOM 151 OD1 ASP A 11 -1.162 8.413 16.107 1.00 0.00 O ATOM 152 OD2 ASP A 11 -0.694 6.518 15.045 1.00 0.00 O ATOM 0 H ASP A 11 -3.266 9.342 11.616 1.00 0.00 H new ATOM 0 HA ASP A 11 -1.070 9.456 13.525 1.00 0.00 H new ATOM 0 HB2 ASP A 11 -3.254 8.399 14.630 1.00 0.00 H new ATOM 0 HB3 ASP A 11 -2.780 6.997 13.690 1.00 0.00 H new ATOM 157 N ALA A 12 -0.384 8.803 11.081 1.00 0.00 N ATOM 158 CA ALA A 12 0.365 8.216 9.975 1.00 0.00 C ATOM 159 C ALA A 12 1.462 9.184 9.509 1.00 0.00 C ATOM 160 O ALA A 12 1.196 10.354 9.225 1.00 0.00 O ATOM 161 CB ALA A 12 -0.585 7.812 8.831 1.00 0.00 C ATOM 0 H ALA A 12 -0.271 9.813 11.163 1.00 0.00 H new ATOM 0 HA ALA A 12 0.856 7.305 10.316 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.008 7.376 8.015 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.305 7.080 9.197 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.115 8.693 8.470 1.00 0.00 H new ATOM 167 N SER A 13 2.702 8.690 9.461 1.00 0.00 N ATOM 168 CA SER A 13 3.872 9.415 8.960 1.00 0.00 C ATOM 169 C SER A 13 4.325 8.848 7.610 1.00 0.00 C ATOM 170 O SER A 13 3.719 7.917 7.075 1.00 0.00 O ATOM 171 CB SER A 13 5.005 9.369 10.006 1.00 0.00 C ATOM 172 OG SER A 13 5.365 10.681 10.384 1.00 0.00 O ATOM 0 H SER A 13 2.926 7.747 9.779 1.00 0.00 H new ATOM 0 HA SER A 13 3.602 10.459 8.798 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.681 8.805 10.881 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.870 8.850 9.595 1.00 0.00 H new ATOM 0 HG SER A 13 6.083 10.644 11.049 1.00 0.00 H new ATOM 178 N ALA A 14 5.443 9.363 7.089 1.00 0.00 N ATOM 179 CA ALA A 14 6.098 8.832 5.892 1.00 0.00 C ATOM 180 C ALA A 14 6.464 7.331 6.020 1.00 0.00 C ATOM 181 O ALA A 14 6.630 6.649 5.011 1.00 0.00 O ATOM 182 CB ALA A 14 7.329 9.702 5.574 1.00 0.00 C ATOM 0 H ALA A 14 5.923 10.168 7.491 1.00 0.00 H new ATOM 0 HA ALA A 14 5.394 8.881 5.061 1.00 0.00 H new ATOM 0 HB1 ALA A 14 7.826 9.317 4.684 1.00 0.00 H new ATOM 0 HB2 ALA A 14 7.012 10.730 5.397 1.00 0.00 H new ATOM 0 HB3 ALA A 14 8.021 9.676 6.416 1.00 0.00 H new ATOM 188 N GLU A 15 6.553 6.810 7.254 1.00 0.00 N ATOM 189 CA GLU A 15 6.862 5.409 7.555 1.00 0.00 C ATOM 190 C GLU A 15 5.637 4.488 7.472 1.00 0.00 C ATOM 191 O GLU A 15 5.717 3.417 6.869 1.00 0.00 O ATOM 192 CB GLU A 15 7.461 5.299 8.964 1.00 0.00 C ATOM 193 CG GLU A 15 8.304 4.016 9.091 1.00 0.00 C ATOM 194 CD GLU A 15 9.814 4.273 8.967 1.00 0.00 C ATOM 195 OE1 GLU A 15 10.337 5.031 9.814 1.00 0.00 O ATOM 196 OE2 GLU A 15 10.437 3.664 8.064 1.00 0.00 O ATOM 0 H GLU A 15 6.407 7.372 8.093 1.00 0.00 H new ATOM 0 HA GLU A 15 7.574 5.082 6.797 1.00 0.00 H new ATOM 0 HB2 GLU A 15 8.081 6.171 9.171 1.00 0.00 H new ATOM 0 HB3 GLU A 15 6.662 5.292 9.706 1.00 0.00 H new ATOM 0 HG2 GLU A 15 8.099 3.547 10.053 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.997 3.309 8.320 1.00 0.00 H new ATOM 203 N GLU A 16 4.496 4.905 8.049 1.00 0.00 N ATOM 204 CA GLU A 16 3.212 4.189 7.971 1.00 0.00 C ATOM 205 C GLU A 16 2.874 3.820 6.524 1.00 0.00 C ATOM 206 O GLU A 16 2.340 2.746 6.265 1.00 0.00 O ATOM 207 CB GLU A 16 2.088 5.043 8.597 1.00 0.00 C ATOM 208 CG GLU A 16 1.661 4.556 10.001 1.00 0.00 C ATOM 209 CD GLU A 16 0.262 3.912 10.073 1.00 0.00 C ATOM 210 OE1 GLU A 16 -0.279 3.532 9.010 1.00 0.00 O ATOM 211 OE2 GLU A 16 -0.232 3.753 11.210 1.00 0.00 O ATOM 0 H GLU A 16 4.440 5.766 8.593 1.00 0.00 H new ATOM 0 HA GLU A 16 3.301 3.261 8.536 1.00 0.00 H new ATOM 0 HB2 GLU A 16 2.423 6.078 8.665 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.221 5.031 7.936 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.395 3.833 10.357 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.690 5.403 10.686 1.00 0.00 H new ATOM 218 N LEU A 17 3.288 4.657 5.570 1.00 0.00 N ATOM 219 CA LEU A 17 3.182 4.374 4.148 1.00 0.00 C ATOM 220 C LEU A 17 3.991 3.157 3.715 1.00 0.00 C ATOM 221 O LEU A 17 3.420 2.256 3.111 1.00 0.00 O ATOM 222 CB LEU A 17 3.585 5.627 3.356 1.00 0.00 C ATOM 223 CG LEU A 17 2.624 5.940 2.199 1.00 0.00 C ATOM 224 CD1 LEU A 17 1.162 6.009 2.677 1.00 0.00 C ATOM 225 CD2 LEU A 17 3.068 7.247 1.531 1.00 0.00 C ATOM 0 H LEU A 17 3.712 5.562 5.773 1.00 0.00 H new ATOM 0 HA LEU A 17 2.144 4.120 3.934 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.622 6.481 4.032 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.591 5.491 2.959 1.00 0.00 H new ATOM 0 HG LEU A 17 2.664 5.133 1.468 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.513 6.232 1.831 1.00 0.00 H new ATOM 0 HD12 LEU A 17 0.876 5.051 3.111 1.00 0.00 H new ATOM 0 HD13 LEU A 17 1.061 6.793 3.428 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.394 7.482 0.707 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.043 8.056 2.262 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.083 7.134 1.149 1.00 0.00 H new ATOM 237 N SER A 18 5.286 3.097 4.040 1.00 0.00 N ATOM 238 CA SER A 18 6.127 1.916 3.815 1.00 0.00 C ATOM 239 C SER A 18 5.550 0.676 4.506 1.00 0.00 C ATOM 240 O SER A 18 5.578 -0.408 3.927 1.00 0.00 O ATOM 241 CB SER A 18 7.558 2.186 4.303 1.00 0.00 C ATOM 242 OG SER A 18 8.483 2.063 3.242 1.00 0.00 O ATOM 0 H SER A 18 5.786 3.875 4.471 1.00 0.00 H new ATOM 0 HA SER A 18 6.148 1.717 2.744 1.00 0.00 H new ATOM 0 HB2 SER A 18 7.618 3.187 4.730 1.00 0.00 H new ATOM 0 HB3 SER A 18 7.814 1.485 5.097 1.00 0.00 H new ATOM 0 HG SER A 18 9.388 2.241 3.574 1.00 0.00 H new ATOM 248 N ARG A 19 4.944 0.831 5.695 1.00 0.00 N ATOM 249 CA ARG A 19 4.238 -0.256 6.392 1.00 0.00 C ATOM 250 C ARG A 19 2.988 -0.739 5.625 1.00 0.00 C ATOM 251 O ARG A 19 2.595 -1.894 5.757 1.00 0.00 O ATOM 252 CB ARG A 19 3.880 0.207 7.818 1.00 0.00 C ATOM 253 CG ARG A 19 3.516 -0.955 8.755 1.00 0.00 C ATOM 254 CD ARG A 19 4.730 -1.430 9.556 1.00 0.00 C ATOM 255 NE ARG A 19 4.418 -2.675 10.279 1.00 0.00 N ATOM 256 CZ ARG A 19 4.973 -3.102 11.406 1.00 0.00 C ATOM 257 NH1 ARG A 19 5.909 -2.417 12.021 1.00 0.00 N ATOM 258 NH2 ARG A 19 4.586 -4.241 11.934 1.00 0.00 N ATOM 0 H ARG A 19 4.930 1.717 6.201 1.00 0.00 H new ATOM 0 HA ARG A 19 4.904 -1.117 6.446 1.00 0.00 H new ATOM 0 HB2 ARG A 19 4.724 0.754 8.238 1.00 0.00 H new ATOM 0 HB3 ARG A 19 3.042 0.902 7.768 1.00 0.00 H new ATOM 0 HG2 ARG A 19 2.728 -0.639 9.439 1.00 0.00 H new ATOM 0 HG3 ARG A 19 3.117 -1.784 8.170 1.00 0.00 H new ATOM 0 HD2 ARG A 19 5.574 -1.594 8.886 1.00 0.00 H new ATOM 0 HD3 ARG A 19 5.031 -0.657 10.264 1.00 0.00 H new ATOM 0 HE ARG A 19 3.699 -3.272 9.870 1.00 0.00 H new ATOM 0 HH11 ARG A 19 6.229 -1.529 11.634 1.00 0.00 H new ATOM 0 HH12 ARG A 19 6.316 -2.772 12.886 1.00 0.00 H new ATOM 0 HH21 ARG A 19 3.861 -4.794 11.478 1.00 0.00 H new ATOM 0 HH22 ARG A 19 5.011 -4.572 12.800 1.00 0.00 H new ATOM 272 N TYR A 20 2.389 0.126 4.801 1.00 0.00 N ATOM 273 CA TYR A 20 1.157 -0.121 4.049 1.00 0.00 C ATOM 274 C TYR A 20 1.437 -0.633 2.630 1.00 0.00 C ATOM 275 O TYR A 20 0.919 -1.667 2.212 1.00 0.00 O ATOM 276 CB TYR A 20 0.353 1.188 3.984 1.00 0.00 C ATOM 277 CG TYR A 20 -1.150 1.031 3.982 1.00 0.00 C ATOM 278 CD1 TYR A 20 -1.780 -0.095 3.412 1.00 0.00 C ATOM 279 CD2 TYR A 20 -1.923 2.019 4.620 1.00 0.00 C ATOM 280 CE1 TYR A 20 -3.165 -0.269 3.556 1.00 0.00 C ATOM 281 CE2 TYR A 20 -3.316 1.871 4.721 1.00 0.00 C ATOM 282 CZ TYR A 20 -3.936 0.713 4.218 1.00 0.00 C ATOM 283 OH TYR A 20 -5.270 0.546 4.410 1.00 0.00 O ATOM 0 H TYR A 20 2.767 1.058 4.633 1.00 0.00 H new ATOM 0 HA TYR A 20 0.590 -0.898 4.562 1.00 0.00 H new ATOM 0 HB2 TYR A 20 0.634 1.809 4.834 1.00 0.00 H new ATOM 0 HB3 TYR A 20 0.645 1.729 3.084 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -1.197 -0.822 2.866 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -1.443 2.894 5.033 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.642 -1.154 3.161 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -3.910 2.645 5.184 1.00 0.00 H new ATOM 0 HH TYR A 20 -5.632 1.324 4.884 1.00 0.00 H new ATOM 293 N TYR A 21 2.281 0.079 1.883 1.00 0.00 N ATOM 294 CA TYR A 21 2.758 -0.304 0.556 1.00 0.00 C ATOM 295 C TYR A 21 3.384 -1.707 0.557 1.00 0.00 C ATOM 296 O TYR A 21 3.243 -2.448 -0.417 1.00 0.00 O ATOM 297 CB TYR A 21 3.752 0.760 0.062 1.00 0.00 C ATOM 298 CG TYR A 21 3.136 1.774 -0.880 1.00 0.00 C ATOM 299 CD1 TYR A 21 2.411 2.875 -0.380 1.00 0.00 C ATOM 300 CD2 TYR A 21 3.295 1.608 -2.270 1.00 0.00 C ATOM 301 CE1 TYR A 21 1.858 3.816 -1.271 1.00 0.00 C ATOM 302 CE2 TYR A 21 2.735 2.539 -3.164 1.00 0.00 C ATOM 303 CZ TYR A 21 2.015 3.647 -2.664 1.00 0.00 C ATOM 304 OH TYR A 21 1.444 4.545 -3.509 1.00 0.00 O ATOM 0 H TYR A 21 2.664 0.970 2.198 1.00 0.00 H new ATOM 0 HA TYR A 21 1.911 -0.352 -0.128 1.00 0.00 H new ATOM 0 HB2 TYR A 21 4.169 1.283 0.923 1.00 0.00 H new ATOM 0 HB3 TYR A 21 4.581 0.264 -0.443 1.00 0.00 H new ATOM 0 HD1 TYR A 21 2.280 2.997 0.685 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.849 0.763 -2.651 1.00 0.00 H new ATOM 0 HE1 TYR A 21 1.314 4.667 -0.888 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.855 2.407 -4.229 1.00 0.00 H new ATOM 0 HH TYR A 21 1.642 4.294 -4.435 1.00 0.00 H new ATOM 314 N ALA A 22 3.990 -2.109 1.682 1.00 0.00 N ATOM 315 CA ALA A 22 4.542 -3.444 1.892 1.00 0.00 C ATOM 316 C ALA A 22 3.497 -4.490 2.345 1.00 0.00 C ATOM 317 O ALA A 22 3.855 -5.629 2.634 1.00 0.00 O ATOM 318 CB ALA A 22 5.718 -3.317 2.865 1.00 0.00 C ATOM 0 H ALA A 22 4.110 -1.496 2.488 1.00 0.00 H new ATOM 0 HA ALA A 22 4.891 -3.835 0.936 1.00 0.00 H new ATOM 0 HB1 ALA A 22 6.152 -4.301 3.042 1.00 0.00 H new ATOM 0 HB2 ALA A 22 6.474 -2.658 2.438 1.00 0.00 H new ATOM 0 HB3 ALA A 22 5.366 -2.901 3.809 1.00 0.00 H new ATOM 324 N SER A 23 2.205 -4.130 2.378 1.00 0.00 N ATOM 325 CA SER A 23 1.086 -5.020 2.721 1.00 0.00 C ATOM 326 C SER A 23 0.390 -5.580 1.473 1.00 0.00 C ATOM 327 O SER A 23 -0.078 -6.718 1.479 1.00 0.00 O ATOM 328 CB SER A 23 0.070 -4.266 3.590 1.00 0.00 C ATOM 329 OG SER A 23 -0.509 -5.160 4.518 1.00 0.00 O ATOM 0 H SER A 23 1.901 -3.181 2.160 1.00 0.00 H new ATOM 0 HA SER A 23 1.495 -5.865 3.275 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.561 -3.447 4.115 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.704 -3.824 2.963 1.00 0.00 H new ATOM 0 HG SER A 23 -1.157 -4.679 5.075 1.00 0.00 H new ATOM 335 N LEU A 24 0.375 -4.815 0.370 1.00 0.00 N ATOM 336 CA LEU A 24 -0.129 -5.283 -0.925 1.00 0.00 C ATOM 337 C LEU A 24 0.750 -6.418 -1.436 1.00 0.00 C ATOM 338 O LEU A 24 0.230 -7.492 -1.735 1.00 0.00 O ATOM 339 CB LEU A 24 -0.260 -4.104 -1.917 1.00 0.00 C ATOM 340 CG LEU A 24 0.242 -4.307 -3.366 1.00 0.00 C ATOM 341 CD1 LEU A 24 -0.642 -5.265 -4.173 1.00 0.00 C ATOM 342 CD2 LEU A 24 0.309 -2.965 -4.095 1.00 0.00 C ATOM 0 H LEU A 24 0.713 -3.853 0.354 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.135 -5.688 -0.812 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.313 -3.826 -1.966 1.00 0.00 H new ATOM 0 HB3 LEU A 24 0.276 -3.253 -1.495 1.00 0.00 H new ATOM 0 HG LEU A 24 1.234 -4.752 -3.289 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -0.241 -5.368 -5.181 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -0.659 -6.241 -3.687 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -1.656 -4.868 -4.225 1.00 0.00 H new ATOM 0 HD21 LEU A 24 0.664 -3.122 -5.114 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -0.684 -2.515 -4.121 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.995 -2.300 -3.570 1.00 0.00 H new ATOM 354 N ARG A 25 2.074 -6.200 -1.489 1.00 0.00 N ATOM 355 CA ARG A 25 3.036 -7.169 -2.028 1.00 0.00 C ATOM 356 C ARG A 25 2.979 -8.519 -1.312 1.00 0.00 C ATOM 357 O ARG A 25 3.399 -9.527 -1.875 1.00 0.00 O ATOM 358 CB ARG A 25 4.464 -6.593 -1.989 1.00 0.00 C ATOM 359 CG ARG A 25 5.208 -6.909 -3.292 1.00 0.00 C ATOM 360 CD ARG A 25 6.695 -6.545 -3.208 1.00 0.00 C ATOM 361 NE ARG A 25 7.331 -6.550 -4.543 1.00 0.00 N ATOM 362 CZ ARG A 25 7.661 -7.603 -5.283 1.00 0.00 C ATOM 363 NH1 ARG A 25 7.449 -8.832 -4.873 1.00 0.00 N ATOM 364 NH2 ARG A 25 8.214 -7.445 -6.464 1.00 0.00 N ATOM 0 H ARG A 25 2.508 -5.339 -1.156 1.00 0.00 H new ATOM 0 HA ARG A 25 2.754 -7.351 -3.065 1.00 0.00 H new ATOM 0 HB2 ARG A 25 4.423 -5.514 -1.840 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.008 -7.012 -1.142 1.00 0.00 H new ATOM 0 HG2 ARG A 25 5.107 -7.970 -3.519 1.00 0.00 H new ATOM 0 HG3 ARG A 25 4.747 -6.362 -4.114 1.00 0.00 H new ATOM 0 HD2 ARG A 25 6.804 -5.559 -2.756 1.00 0.00 H new ATOM 0 HD3 ARG A 25 7.208 -7.253 -2.557 1.00 0.00 H new ATOM 0 HE ARG A 25 7.541 -5.636 -4.944 1.00 0.00 H new ATOM 0 HH11 ARG A 25 7.020 -8.999 -3.963 1.00 0.00 H new ATOM 0 HH12 ARG A 25 7.714 -9.620 -5.464 1.00 0.00 H new ATOM 0 HH21 ARG A 25 8.394 -6.507 -6.821 1.00 0.00 H new ATOM 0 HH22 ARG A 25 8.463 -8.261 -7.024 1.00 0.00 H new ATOM 378 N HIS A 26 2.441 -8.516 -0.089 1.00 0.00 N ATOM 379 CA HIS A 26 2.165 -9.676 0.734 1.00 0.00 C ATOM 380 C HIS A 26 0.947 -10.453 0.211 1.00 0.00 C ATOM 381 O HIS A 26 1.100 -11.591 -0.234 1.00 0.00 O ATOM 382 CB HIS A 26 1.991 -9.203 2.187 1.00 0.00 C ATOM 383 CG HIS A 26 2.276 -10.275 3.202 1.00 0.00 C ATOM 384 ND1 HIS A 26 1.563 -10.492 4.357 1.00 0.00 N ATOM 385 CD2 HIS A 26 3.309 -11.174 3.171 1.00 0.00 C ATOM 386 CE1 HIS A 26 2.148 -11.517 5.001 1.00 0.00 C ATOM 387 NE2 HIS A 26 3.209 -11.968 4.316 1.00 0.00 N ATOM 0 H HIS A 26 2.174 -7.646 0.372 1.00 0.00 H new ATOM 0 HA HIS A 26 2.998 -10.378 0.692 1.00 0.00 H new ATOM 0 HB2 HIS A 26 2.654 -8.357 2.368 1.00 0.00 H new ATOM 0 HB3 HIS A 26 0.971 -8.844 2.325 1.00 0.00 H new ATOM 0 HD2 HIS A 26 4.063 -11.254 2.402 1.00 0.00 H new ATOM 0 HE1 HIS A 26 1.809 -11.922 5.943 1.00 0.00 H new ATOM 0 HE2 HIS A 26 3.822 -12.739 4.579 1.00 0.00 H new ATOM 395 N TYR A 27 -0.243 -9.834 0.200 1.00 0.00 N ATOM 396 CA TYR A 27 -1.469 -10.414 -0.362 1.00 0.00 C ATOM 397 C TYR A 27 -1.305 -10.838 -1.833 1.00 0.00 C ATOM 398 O TYR A 27 -1.763 -11.911 -2.220 1.00 0.00 O ATOM 399 CB TYR A 27 -2.638 -9.426 -0.200 1.00 0.00 C ATOM 400 CG TYR A 27 -3.663 -9.476 -1.323 1.00 0.00 C ATOM 401 CD1 TYR A 27 -4.440 -10.633 -1.538 1.00 0.00 C ATOM 402 CD2 TYR A 27 -3.753 -8.395 -2.222 1.00 0.00 C ATOM 403 CE1 TYR A 27 -5.323 -10.703 -2.633 1.00 0.00 C ATOM 404 CE2 TYR A 27 -4.634 -8.458 -3.316 1.00 0.00 C ATOM 405 CZ TYR A 27 -5.432 -9.602 -3.516 1.00 0.00 C ATOM 406 OH TYR A 27 -6.316 -9.617 -4.550 1.00 0.00 O ATOM 0 H TYR A 27 -0.381 -8.901 0.588 1.00 0.00 H new ATOM 0 HA TYR A 27 -1.687 -11.324 0.197 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -3.142 -9.630 0.745 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -2.237 -8.415 -0.135 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -4.358 -11.469 -0.860 1.00 0.00 H new ATOM 0 HD2 TYR A 27 -3.144 -7.516 -2.071 1.00 0.00 H new ATOM 0 HE1 TYR A 27 -5.914 -11.592 -2.798 1.00 0.00 H new ATOM 0 HE2 TYR A 27 -4.699 -7.628 -4.004 1.00 0.00 H new ATOM 0 HH TYR A 27 -6.251 -8.775 -5.048 1.00 0.00 H new ATOM 416 N LEU A 28 -0.621 -10.037 -2.653 1.00 0.00 N ATOM 417 CA LEU A 28 -0.334 -10.387 -4.048 1.00 0.00 C ATOM 418 C LEU A 28 0.434 -11.725 -4.128 1.00 0.00 C ATOM 419 O LEU A 28 0.143 -12.589 -4.963 1.00 0.00 O ATOM 420 CB LEU A 28 0.367 -9.180 -4.719 1.00 0.00 C ATOM 421 CG LEU A 28 1.757 -9.415 -5.346 1.00 0.00 C ATOM 422 CD1 LEU A 28 1.660 -10.219 -6.650 1.00 0.00 C ATOM 423 CD2 LEU A 28 2.492 -8.087 -5.585 1.00 0.00 C ATOM 0 H LEU A 28 -0.251 -9.129 -2.371 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.248 -10.571 -4.613 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.293 -8.800 -5.499 1.00 0.00 H new ATOM 0 HB3 LEU A 28 0.465 -8.392 -3.973 1.00 0.00 H new ATOM 0 HG LEU A 28 2.336 -10.002 -4.633 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.658 -10.365 -7.063 1.00 0.00 H new ATOM 0 HD12 LEU A 28 1.206 -11.189 -6.447 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.047 -9.675 -7.368 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.468 -8.286 -6.027 1.00 0.00 H new ATOM 0 HD22 LEU A 28 1.907 -7.464 -6.262 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.623 -7.568 -4.636 1.00 0.00 H new ATOM 435 N ASN A 29 1.389 -11.930 -3.212 1.00 0.00 N ATOM 436 CA ASN A 29 2.135 -13.178 -3.109 1.00 0.00 C ATOM 437 C ASN A 29 1.261 -14.333 -2.615 1.00 0.00 C ATOM 438 O ASN A 29 1.544 -15.475 -2.950 1.00 0.00 O ATOM 439 CB ASN A 29 3.350 -13.002 -2.186 1.00 0.00 C ATOM 440 CG ASN A 29 4.643 -13.336 -2.907 1.00 0.00 C ATOM 441 OD1 ASN A 29 4.840 -14.410 -3.451 1.00 0.00 O ATOM 442 ND2 ASN A 29 5.562 -12.395 -2.953 1.00 0.00 N ATOM 0 H ASN A 29 1.662 -11.230 -2.523 1.00 0.00 H new ATOM 0 HA ASN A 29 2.478 -13.432 -4.112 1.00 0.00 H new ATOM 0 HB2 ASN A 29 3.388 -11.975 -1.823 1.00 0.00 H new ATOM 0 HB3 ASN A 29 3.242 -13.645 -1.312 1.00 0.00 H new ATOM 0 HD21 ASN A 29 6.440 -12.563 -3.444 1.00 0.00 H new ATOM 0 HD22 ASN A 29 5.396 -11.497 -2.498 1.00 0.00 H new ATOM 449 N LEU A 30 0.168 -14.049 -1.896 1.00 0.00 N ATOM 450 CA LEU A 30 -0.814 -15.049 -1.468 1.00 0.00 C ATOM 451 C LEU A 30 -1.623 -15.649 -2.634 1.00 0.00 C ATOM 452 O LEU A 30 -2.359 -16.616 -2.440 1.00 0.00 O ATOM 453 CB LEU A 30 -1.754 -14.444 -0.401 1.00 0.00 C ATOM 454 CG LEU A 30 -1.531 -14.983 1.017 1.00 0.00 C ATOM 455 CD1 LEU A 30 -2.453 -14.241 2.004 1.00 0.00 C ATOM 456 CD2 LEU A 30 -1.738 -16.504 1.123 1.00 0.00 C ATOM 0 H LEU A 30 -0.061 -13.103 -1.591 1.00 0.00 H new ATOM 0 HA LEU A 30 -0.254 -15.877 -1.034 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -1.623 -13.362 -0.390 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -2.786 -14.637 -0.692 1.00 0.00 H new ATOM 0 HG LEU A 30 -0.488 -14.798 1.273 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -2.293 -14.626 3.011 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.226 -13.175 1.982 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -3.493 -14.397 1.717 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -1.566 -16.824 2.151 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.758 -16.754 0.831 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -1.037 -17.014 0.462 1.00 0.00 H new ATOM 468 N VAL A 31 -1.465 -15.099 -3.843 1.00 0.00 N ATOM 469 CA VAL A 31 -2.054 -15.593 -5.094 1.00 0.00 C ATOM 470 C VAL A 31 -0.970 -16.139 -6.039 1.00 0.00 C ATOM 471 O VAL A 31 -1.274 -16.771 -7.051 1.00 0.00 O ATOM 472 CB VAL A 31 -2.893 -14.461 -5.730 1.00 0.00 C ATOM 473 CG1 VAL A 31 -3.472 -14.834 -7.102 1.00 0.00 C ATOM 474 CG2 VAL A 31 -4.056 -14.070 -4.803 1.00 0.00 C ATOM 0 H VAL A 31 -0.899 -14.262 -3.983 1.00 0.00 H new ATOM 0 HA VAL A 31 -2.717 -16.434 -4.889 1.00 0.00 H new ATOM 0 HB VAL A 31 -2.208 -13.625 -5.870 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -4.050 -13.996 -7.493 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -2.658 -15.066 -7.789 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -4.119 -15.705 -6.999 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -4.637 -13.272 -5.265 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -4.697 -14.936 -4.638 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -3.660 -13.724 -3.848 1.00 0.00 H new ATOM 484 N THR A 32 0.305 -15.957 -5.686 1.00 0.00 N ATOM 485 CA THR A 32 1.459 -16.362 -6.489 1.00 0.00 C ATOM 486 C THR A 32 2.325 -17.336 -5.676 1.00 0.00 C ATOM 487 O THR A 32 1.881 -17.836 -4.649 1.00 0.00 O ATOM 488 CB THR A 32 2.226 -15.123 -6.995 1.00 0.00 C ATOM 489 OG1 THR A 32 1.356 -14.043 -7.283 1.00 0.00 O ATOM 490 CG2 THR A 32 3.002 -15.424 -8.291 1.00 0.00 C ATOM 0 H THR A 32 0.569 -15.511 -4.808 1.00 0.00 H new ATOM 0 HA THR A 32 1.134 -16.894 -7.383 1.00 0.00 H new ATOM 0 HB THR A 32 2.910 -14.857 -6.189 1.00 0.00 H new ATOM 0 HG1 THR A 32 1.040 -13.645 -6.445 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.529 -14.527 -8.616 1.00 0.00 H new ATOM 0 HG22 THR A 32 3.722 -16.222 -8.107 1.00 0.00 H new ATOM 0 HG23 THR A 32 2.305 -15.737 -9.068 1.00 0.00 H new ATOM 498 N ARG A 33 3.534 -17.676 -6.147 1.00 0.00 N ATOM 499 CA ARG A 33 4.461 -18.612 -5.480 1.00 0.00 C ATOM 500 C ARG A 33 3.826 -19.959 -5.083 1.00 0.00 C ATOM 501 O ARG A 33 4.136 -20.532 -4.040 1.00 0.00 O ATOM 502 CB ARG A 33 5.117 -17.891 -4.291 1.00 0.00 C ATOM 503 CG ARG A 33 6.433 -18.564 -3.865 1.00 0.00 C ATOM 504 CD ARG A 33 7.506 -17.516 -3.572 1.00 0.00 C ATOM 505 NE ARG A 33 8.102 -17.014 -4.827 1.00 0.00 N ATOM 506 CZ ARG A 33 8.824 -15.914 -4.978 1.00 0.00 C ATOM 507 NH1 ARG A 33 9.061 -15.112 -3.967 1.00 0.00 N ATOM 508 NH2 ARG A 33 9.328 -15.596 -6.147 1.00 0.00 N ATOM 0 H ARG A 33 3.905 -17.302 -7.020 1.00 0.00 H new ATOM 0 HA ARG A 33 5.226 -18.897 -6.202 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.311 -16.852 -4.559 1.00 0.00 H new ATOM 0 HB3 ARG A 33 4.426 -17.879 -3.448 1.00 0.00 H new ATOM 0 HG2 ARG A 33 6.264 -19.176 -2.979 1.00 0.00 H new ATOM 0 HG3 ARG A 33 6.777 -19.233 -4.654 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.070 -16.688 -3.014 1.00 0.00 H new ATOM 0 HD3 ARG A 33 8.283 -17.950 -2.943 1.00 0.00 H new ATOM 0 HE ARG A 33 7.941 -17.573 -5.665 1.00 0.00 H new ATOM 0 HH11 ARG A 33 8.687 -15.331 -3.044 1.00 0.00 H new ATOM 0 HH12 ARG A 33 9.620 -14.270 -4.104 1.00 0.00 H new ATOM 0 HH21 ARG A 33 9.166 -16.199 -6.954 1.00 0.00 H new ATOM 0 HH22 ARG A 33 9.882 -14.746 -6.249 1.00 0.00 H new ATOM 522 N GLN A 34 2.946 -20.460 -5.954 1.00 0.00 N ATOM 523 CA GLN A 34 2.138 -21.663 -5.740 1.00 0.00 C ATOM 524 C GLN A 34 2.350 -22.658 -6.880 1.00 0.00 C ATOM 525 O GLN A 34 2.773 -23.787 -6.649 1.00 0.00 O ATOM 526 CB GLN A 34 0.657 -21.267 -5.610 1.00 0.00 C ATOM 527 CG GLN A 34 0.355 -20.503 -4.310 1.00 0.00 C ATOM 528 CD GLN A 34 -0.330 -21.385 -3.276 1.00 0.00 C ATOM 529 OE1 GLN A 34 0.283 -22.187 -2.589 1.00 0.00 O ATOM 530 NE2 GLN A 34 -1.642 -21.294 -3.166 1.00 0.00 N ATOM 0 H GLN A 34 2.771 -20.024 -6.859 1.00 0.00 H new ATOM 0 HA GLN A 34 2.449 -22.152 -4.817 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.375 -20.649 -6.463 1.00 0.00 H new ATOM 0 HB3 GLN A 34 0.041 -22.165 -5.649 1.00 0.00 H new ATOM 0 HG2 GLN A 34 1.284 -20.112 -3.895 1.00 0.00 H new ATOM 0 HG3 GLN A 34 -0.280 -19.645 -4.533 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.157 -20.625 -3.739 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -2.141 -21.893 -2.508 1.00 0.00 H new ATOM 539 N ARG A 35 2.086 -22.222 -8.118 1.00 0.00 N ATOM 540 CA ARG A 35 2.286 -23.006 -9.336 1.00 0.00 C ATOM 541 C ARG A 35 3.040 -22.200 -10.398 1.00 0.00 C ATOM 542 O ARG A 35 3.156 -20.979 -10.298 1.00 0.00 O ATOM 543 CB ARG A 35 0.930 -23.527 -9.853 1.00 0.00 C ATOM 544 CG ARG A 35 -0.021 -22.407 -10.330 1.00 0.00 C ATOM 545 CD ARG A 35 -1.088 -22.054 -9.287 1.00 0.00 C ATOM 546 NE ARG A 35 -2.311 -22.847 -9.498 1.00 0.00 N ATOM 547 CZ ARG A 35 -3.267 -23.104 -8.615 1.00 0.00 C ATOM 548 NH1 ARG A 35 -3.192 -22.687 -7.372 1.00 0.00 N ATOM 549 NH2 ARG A 35 -4.326 -23.786 -8.986 1.00 0.00 N ATOM 0 H ARG A 35 1.718 -21.289 -8.301 1.00 0.00 H new ATOM 0 HA ARG A 35 2.910 -23.869 -9.103 1.00 0.00 H new ATOM 0 HB2 ARG A 35 1.106 -24.218 -10.677 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.442 -24.094 -9.060 1.00 0.00 H new ATOM 0 HG2 ARG A 35 0.562 -21.516 -10.564 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.510 -22.719 -11.253 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.699 -22.238 -8.286 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.324 -20.991 -9.347 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.437 -23.244 -10.429 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -2.382 -22.150 -7.062 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -3.943 -22.901 -6.716 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -4.410 -24.115 -9.948 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -5.065 -23.987 -8.312 1.00 0.00 H new ATOM 563 N TYR A 36 3.481 -22.911 -11.433 1.00 0.00 N ATOM 564 CA TYR A 36 4.145 -22.378 -12.620 1.00 0.00 C ATOM 565 C TYR A 36 3.292 -22.588 -13.874 1.00 0.00 C ATOM 566 O TYR A 36 2.973 -21.646 -14.580 1.00 0.00 O ATOM 567 CB TYR A 36 5.523 -23.040 -12.769 1.00 0.00 C ATOM 568 CG TYR A 36 6.624 -22.358 -11.980 1.00 0.00 C ATOM 569 CD1 TYR A 36 7.037 -21.066 -12.359 1.00 0.00 C ATOM 570 CD2 TYR A 36 7.249 -23.007 -10.896 1.00 0.00 C ATOM 571 CE1 TYR A 36 8.063 -20.413 -11.653 1.00 0.00 C ATOM 572 CE2 TYR A 36 8.275 -22.356 -10.182 1.00 0.00 C ATOM 573 CZ TYR A 36 8.678 -21.053 -10.556 1.00 0.00 C ATOM 574 OH TYR A 36 9.640 -20.399 -9.850 1.00 0.00 O ATOM 0 H TYR A 36 3.380 -23.925 -11.468 1.00 0.00 H new ATOM 0 HA TYR A 36 4.277 -21.303 -12.501 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.452 -24.080 -12.449 1.00 0.00 H new ATOM 0 HB3 TYR A 36 5.798 -23.049 -13.824 1.00 0.00 H new ATOM 0 HD1 TYR A 36 6.563 -20.574 -13.196 1.00 0.00 H new ATOM 0 HD2 TYR A 36 6.942 -24.003 -10.613 1.00 0.00 H new ATOM 0 HE1 TYR A 36 8.380 -19.424 -11.950 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.753 -22.852 -9.350 1.00 0.00 H new ATOM 0 HH TYR A 36 9.963 -20.975 -9.126 1.00 0.00 H new HETATM 584 N NH2 A 37 2.898 -23.812 -14.189 1.00 0.00 N TER 587 NH2 A 37