USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 289 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+ -128:sc= 0.575 (180deg=0.0184) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 150:sc= 0.224 (180deg=-0.456) USER MOD Single : A 13 SER OG : rot 180:sc= 0.0928 USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 20 TYR OH : rot 170:sc= 1.22 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 HE2:sc= 0.0684 K(o=0.068,f=-0.89) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 32 THR OG1 : rot -57:sc= -0.272 USER MOD Single : A 34 GLN : amide:sc= -0.651 X(o=-0.65,f=-0.65) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 14.678 -5.420 -15.690 1.00 0.00 N ATOM 2 CA TYR A 1 13.428 -5.544 -14.911 1.00 0.00 C ATOM 3 C TYR A 1 13.458 -4.645 -13.702 1.00 0.00 C ATOM 4 O TYR A 1 14.543 -4.270 -13.266 1.00 0.00 O ATOM 5 CB TYR A 1 13.135 -7.016 -14.557 1.00 0.00 C ATOM 6 CG TYR A 1 14.318 -7.768 -13.984 1.00 0.00 C ATOM 7 CD1 TYR A 1 14.647 -7.598 -12.629 1.00 0.00 C ATOM 8 CD2 TYR A 1 15.092 -8.621 -14.790 1.00 0.00 C ATOM 9 CE1 TYR A 1 15.757 -8.254 -12.069 1.00 0.00 C ATOM 10 CE2 TYR A 1 16.199 -9.291 -14.236 1.00 0.00 C ATOM 11 CZ TYR A 1 16.532 -9.115 -12.875 1.00 0.00 C ATOM 12 OH TYR A 1 17.576 -9.799 -12.338 1.00 0.00 O ATOM 0 H1 TYR A 1 14.449 -5.226 -16.686 1.00 0.00 H new ATOM 0 H2 TYR A 1 15.249 -4.640 -15.308 1.00 0.00 H new ATOM 0 H3 TYR A 1 15.217 -6.307 -15.626 1.00 0.00 H new ATOM 0 HA TYR A 1 12.598 -5.207 -15.532 1.00 0.00 H new ATOM 0 HB2 TYR A 1 12.316 -7.048 -13.838 1.00 0.00 H new ATOM 0 HB3 TYR A 1 12.792 -7.532 -15.454 1.00 0.00 H new ATOM 0 HD1 TYR A 1 14.039 -6.955 -12.010 1.00 0.00 H new ATOM 0 HD2 TYR A 1 14.838 -8.762 -15.830 1.00 0.00 H new ATOM 0 HE1 TYR A 1 16.014 -8.100 -11.031 1.00 0.00 H new ATOM 0 HE2 TYR A 1 16.797 -9.943 -14.855 1.00 0.00 H new ATOM 0 HH TYR A 1 18.000 -10.346 -13.032 1.00 0.00 H new ATOM 24 N PRO A 2 12.268 -4.242 -13.221 1.00 0.00 N ATOM 25 CA PRO A 2 12.141 -3.201 -12.229 1.00 0.00 C ATOM 26 C PRO A 2 12.519 -3.739 -10.854 1.00 0.00 C ATOM 27 O PRO A 2 12.960 -2.998 -9.985 1.00 0.00 O ATOM 28 CB PRO A 2 10.670 -2.762 -12.227 1.00 0.00 C ATOM 29 CG PRO A 2 9.928 -3.987 -12.753 1.00 0.00 C ATOM 30 CD PRO A 2 10.955 -4.650 -13.665 1.00 0.00 C ATOM 0 HA PRO A 2 12.801 -2.365 -12.458 1.00 0.00 H new ATOM 0 HB2 PRO A 2 10.335 -2.489 -11.226 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.510 -1.892 -12.865 1.00 0.00 H new ATOM 0 HG2 PRO A 2 9.620 -4.650 -11.944 1.00 0.00 H new ATOM 0 HG3 PRO A 2 9.026 -3.708 -13.298 1.00 0.00 H new ATOM 0 HD2 PRO A 2 10.858 -5.735 -13.624 1.00 0.00 H new ATOM 0 HD3 PRO A 2 10.793 -4.354 -14.701 1.00 0.00 H new ATOM 38 N ALA A 3 12.355 -5.060 -10.716 1.00 0.00 N ATOM 39 CA ALA A 3 12.817 -5.884 -9.628 1.00 0.00 C ATOM 40 C ALA A 3 12.133 -5.543 -8.299 1.00 0.00 C ATOM 41 O ALA A 3 12.788 -5.571 -7.259 1.00 0.00 O ATOM 42 CB ALA A 3 14.344 -5.784 -9.589 1.00 0.00 C ATOM 0 H ALA A 3 11.859 -5.606 -11.420 1.00 0.00 H new ATOM 0 HA ALA A 3 12.538 -6.924 -9.794 1.00 0.00 H new ATOM 0 HB1 ALA A 3 14.728 -6.398 -8.774 1.00 0.00 H new ATOM 0 HB2 ALA A 3 14.756 -6.137 -10.534 1.00 0.00 H new ATOM 0 HB3 ALA A 3 14.637 -4.746 -9.430 1.00 0.00 H new ATOM 48 N LYS A 4 10.820 -5.244 -8.370 1.00 0.00 N ATOM 49 CA LYS A 4 9.954 -4.665 -7.329 1.00 0.00 C ATOM 50 C LYS A 4 10.298 -3.178 -7.053 1.00 0.00 C ATOM 51 O LYS A 4 11.466 -2.798 -7.071 1.00 0.00 O ATOM 52 CB LYS A 4 10.012 -5.551 -6.068 1.00 0.00 C ATOM 53 CG LYS A 4 9.289 -5.027 -4.827 1.00 0.00 C ATOM 54 CD LYS A 4 9.733 -5.786 -3.572 1.00 0.00 C ATOM 55 CE LYS A 4 8.891 -7.049 -3.358 1.00 0.00 C ATOM 56 NZ LYS A 4 9.460 -8.208 -4.077 1.00 0.00 N ATOM 0 H LYS A 4 10.297 -5.416 -9.229 1.00 0.00 H new ATOM 0 HA LYS A 4 8.922 -4.654 -7.681 1.00 0.00 H new ATOM 0 HB2 LYS A 4 9.595 -6.527 -6.318 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.059 -5.708 -5.811 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.493 -3.963 -4.705 1.00 0.00 H new ATOM 0 HG3 LYS A 4 8.212 -5.132 -4.958 1.00 0.00 H new ATOM 0 HD2 LYS A 4 10.785 -6.058 -3.662 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.645 -5.136 -2.701 1.00 0.00 H new ATOM 0 HE2 LYS A 4 8.833 -7.273 -2.293 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.872 -6.871 -3.702 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 9.232 -9.082 -3.562 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.056 -8.255 -5.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.493 -8.103 -4.142 1.00 0.00 H new ATOM 70 N PRO A 5 9.296 -2.324 -6.769 1.00 0.00 N ATOM 71 CA PRO A 5 9.487 -0.918 -6.454 1.00 0.00 C ATOM 72 C PRO A 5 10.147 -0.812 -5.091 1.00 0.00 C ATOM 73 O PRO A 5 9.646 -1.363 -4.109 1.00 0.00 O ATOM 74 CB PRO A 5 8.094 -0.281 -6.453 1.00 0.00 C ATOM 75 CG PRO A 5 7.161 -1.443 -6.136 1.00 0.00 C ATOM 76 CD PRO A 5 7.882 -2.614 -6.790 1.00 0.00 C ATOM 0 HA PRO A 5 10.127 -0.409 -7.174 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.016 0.509 -5.706 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.859 0.168 -7.418 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.039 -1.587 -5.063 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.165 -1.292 -6.553 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.673 -3.540 -6.254 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.535 -2.753 -7.814 1.00 0.00 H new ATOM 84 N GLU A 6 11.290 -0.129 -5.044 1.00 0.00 N ATOM 85 CA GLU A 6 12.024 -0.020 -3.799 1.00 0.00 C ATOM 86 C GLU A 6 11.179 0.710 -2.740 1.00 0.00 C ATOM 87 O GLU A 6 10.427 1.629 -3.089 1.00 0.00 O ATOM 88 CB GLU A 6 13.355 0.725 -4.041 1.00 0.00 C ATOM 89 CG GLU A 6 14.355 0.645 -2.877 1.00 0.00 C ATOM 90 CD GLU A 6 14.780 -0.802 -2.610 1.00 0.00 C ATOM 91 OE1 GLU A 6 15.510 -1.364 -3.458 1.00 0.00 O ATOM 92 OE2 GLU A 6 14.307 -1.351 -1.590 1.00 0.00 O ATOM 0 H GLU A 6 11.716 0.346 -5.840 1.00 0.00 H new ATOM 0 HA GLU A 6 12.244 -1.021 -3.427 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.826 0.318 -4.936 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.137 1.774 -4.244 1.00 0.00 H new ATOM 0 HG2 GLU A 6 15.233 1.248 -3.107 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.905 1.066 -1.978 1.00 0.00 H new ATOM 99 N ALA A 7 11.289 0.307 -1.465 1.00 0.00 N ATOM 100 CA ALA A 7 10.479 0.859 -0.369 1.00 0.00 C ATOM 101 C ALA A 7 10.607 2.364 -0.224 1.00 0.00 C ATOM 102 O ALA A 7 11.689 2.908 -0.462 1.00 0.00 O ATOM 103 CB ALA A 7 10.843 0.141 0.940 1.00 0.00 C ATOM 0 H ALA A 7 11.945 -0.414 -1.164 1.00 0.00 H new ATOM 0 HA ALA A 7 9.432 0.680 -0.612 1.00 0.00 H new ATOM 0 HB1 ALA A 7 10.245 0.547 1.756 1.00 0.00 H new ATOM 0 HB2 ALA A 7 10.642 -0.925 0.838 1.00 0.00 H new ATOM 0 HB3 ALA A 7 11.901 0.292 1.156 1.00 0.00 H new ATOM 109 N PRO A 8 9.506 3.064 0.131 1.00 0.00 N ATOM 110 CA PRO A 8 9.554 4.487 0.067 1.00 0.00 C ATOM 111 C PRO A 8 10.301 5.009 1.303 1.00 0.00 C ATOM 112 O PRO A 8 10.504 4.297 2.290 1.00 0.00 O ATOM 113 CB PRO A 8 8.109 4.987 0.015 1.00 0.00 C ATOM 114 CG PRO A 8 7.439 3.995 0.915 1.00 0.00 C ATOM 115 CD PRO A 8 8.155 2.687 0.521 1.00 0.00 C ATOM 0 HA PRO A 8 10.085 4.845 -0.815 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.012 6.009 0.381 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.701 4.970 -0.996 1.00 0.00 H new ATOM 0 HG2 PRO A 8 7.579 4.238 1.968 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.364 3.943 0.740 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.172 1.986 1.356 1.00 0.00 H new ATOM 0 HD3 PRO A 8 7.637 2.192 -0.300 1.00 0.00 H new ATOM 123 N GLY A 9 10.648 6.289 1.264 1.00 0.00 N ATOM 124 CA GLY A 9 11.441 6.929 2.314 1.00 0.00 C ATOM 125 C GLY A 9 12.295 8.079 1.788 1.00 0.00 C ATOM 126 O GLY A 9 13.417 8.279 2.249 1.00 0.00 O ATOM 0 H GLY A 9 10.389 6.917 0.503 1.00 0.00 H new ATOM 0 HA2 GLY A 9 10.774 7.303 3.091 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.087 6.185 2.780 1.00 0.00 H new ATOM 130 N GLU A 10 11.768 8.824 0.809 1.00 0.00 N ATOM 131 CA GLU A 10 12.439 9.943 0.139 1.00 0.00 C ATOM 132 C GLU A 10 11.709 11.272 0.388 1.00 0.00 C ATOM 133 O GLU A 10 11.604 12.107 -0.506 1.00 0.00 O ATOM 134 CB GLU A 10 12.622 9.642 -1.362 1.00 0.00 C ATOM 135 CG GLU A 10 11.301 9.482 -2.143 1.00 0.00 C ATOM 136 CD GLU A 10 11.480 9.704 -3.652 1.00 0.00 C ATOM 137 OE1 GLU A 10 12.417 9.097 -4.218 1.00 0.00 O ATOM 138 OE2 GLU A 10 10.647 10.435 -4.237 1.00 0.00 O ATOM 0 H GLU A 10 10.828 8.658 0.449 1.00 0.00 H new ATOM 0 HA GLU A 10 13.433 10.057 0.572 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.202 10.446 -1.814 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.207 8.728 -1.469 1.00 0.00 H new ATOM 0 HG2 GLU A 10 10.900 8.483 -1.971 1.00 0.00 H new ATOM 0 HG3 GLU A 10 10.567 10.191 -1.759 1.00 0.00 H new ATOM 145 N ASP A 11 11.165 11.452 1.597 1.00 0.00 N ATOM 146 CA ASP A 11 10.367 12.626 1.968 1.00 0.00 C ATOM 147 C ASP A 11 8.999 12.624 1.218 1.00 0.00 C ATOM 148 O ASP A 11 8.455 13.676 0.886 1.00 0.00 O ATOM 149 CB ASP A 11 11.219 13.923 1.838 1.00 0.00 C ATOM 150 CG ASP A 11 12.685 13.797 2.322 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.906 13.230 3.417 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.594 14.311 1.626 1.00 0.00 O ATOM 0 H ASP A 11 11.268 10.777 2.355 1.00 0.00 H new ATOM 0 HA ASP A 11 10.091 12.585 3.022 1.00 0.00 H new ATOM 0 HB2 ASP A 11 11.223 14.233 0.793 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.733 14.717 2.405 1.00 0.00 H new ATOM 157 N ALA A 12 8.450 11.417 0.952 1.00 0.00 N ATOM 158 CA ALA A 12 7.172 11.129 0.276 1.00 0.00 C ATOM 159 C ALA A 12 5.952 11.414 1.210 1.00 0.00 C ATOM 160 O ALA A 12 5.985 11.097 2.401 1.00 0.00 O ATOM 161 CB ALA A 12 7.218 9.675 -0.357 1.00 0.00 C ATOM 0 H ALA A 12 8.927 10.558 1.226 1.00 0.00 H new ATOM 0 HA ALA A 12 7.026 11.814 -0.559 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.272 9.465 -0.856 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.030 9.619 -1.082 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.383 8.940 0.431 1.00 0.00 H new ATOM 167 N SER A 13 4.863 12.014 0.692 1.00 0.00 N ATOM 168 CA SER A 13 3.614 12.328 1.421 1.00 0.00 C ATOM 169 C SER A 13 2.812 11.134 1.896 1.00 0.00 C ATOM 170 O SER A 13 2.810 10.096 1.245 1.00 0.00 O ATOM 171 CB SER A 13 2.646 13.173 0.557 1.00 0.00 C ATOM 172 OG SER A 13 3.227 13.638 -0.647 1.00 0.00 O ATOM 0 H SER A 13 4.825 12.306 -0.285 1.00 0.00 H new ATOM 0 HA SER A 13 3.982 12.867 2.294 1.00 0.00 H new ATOM 0 HB2 SER A 13 1.766 12.575 0.320 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.303 14.028 1.140 1.00 0.00 H new ATOM 0 HG SER A 13 2.567 14.162 -1.148 1.00 0.00 H new ATOM 178 N PRO A 14 2.046 11.303 2.991 1.00 0.00 N ATOM 179 CA PRO A 14 1.634 10.202 3.825 1.00 0.00 C ATOM 180 C PRO A 14 0.573 9.353 3.130 1.00 0.00 C ATOM 181 O PRO A 14 0.595 8.129 3.180 1.00 0.00 O ATOM 182 CB PRO A 14 1.083 10.790 5.145 1.00 0.00 C ATOM 183 CG PRO A 14 0.857 12.251 4.794 1.00 0.00 C ATOM 184 CD PRO A 14 2.061 12.419 3.876 1.00 0.00 C ATOM 0 HA PRO A 14 2.484 9.549 4.025 1.00 0.00 H new ATOM 0 HB2 PRO A 14 0.159 10.300 5.451 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.791 10.676 5.965 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.093 12.428 4.291 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.885 12.909 5.662 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.000 13.356 3.322 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.987 12.448 4.450 1.00 0.00 H new ATOM 192 N GLU A 15 -0.342 10.046 2.450 1.00 0.00 N ATOM 193 CA GLU A 15 -1.382 9.481 1.600 1.00 0.00 C ATOM 194 C GLU A 15 -0.787 8.663 0.438 1.00 0.00 C ATOM 195 O GLU A 15 -1.215 7.535 0.182 1.00 0.00 O ATOM 196 CB GLU A 15 -2.211 10.660 1.062 1.00 0.00 C ATOM 197 CG GLU A 15 -3.501 10.212 0.372 1.00 0.00 C ATOM 198 CD GLU A 15 -4.659 10.074 1.365 1.00 0.00 C ATOM 199 OE1 GLU A 15 -5.244 11.126 1.709 1.00 0.00 O ATOM 200 OE2 GLU A 15 -4.953 8.912 1.731 1.00 0.00 O ATOM 0 H GLU A 15 -0.376 11.065 2.481 1.00 0.00 H new ATOM 0 HA GLU A 15 -2.002 8.793 2.175 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -2.459 11.330 1.886 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.607 11.231 0.357 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.769 10.932 -0.401 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.334 9.257 -0.126 1.00 0.00 H new ATOM 207 N GLU A 16 0.209 9.232 -0.261 1.00 0.00 N ATOM 208 CA GLU A 16 0.947 8.570 -1.341 1.00 0.00 C ATOM 209 C GLU A 16 1.665 7.321 -0.813 1.00 0.00 C ATOM 210 O GLU A 16 1.583 6.243 -1.405 1.00 0.00 O ATOM 211 CB GLU A 16 1.967 9.556 -1.948 1.00 0.00 C ATOM 212 CG GLU A 16 2.460 9.108 -3.333 1.00 0.00 C ATOM 213 CD GLU A 16 1.431 9.366 -4.452 1.00 0.00 C ATOM 214 OE1 GLU A 16 0.768 10.434 -4.431 1.00 0.00 O ATOM 215 OE2 GLU A 16 1.292 8.472 -5.315 1.00 0.00 O ATOM 0 H GLU A 16 0.528 10.185 -0.085 1.00 0.00 H new ATOM 0 HA GLU A 16 0.244 8.259 -2.114 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.511 10.543 -2.029 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.819 9.653 -1.276 1.00 0.00 H new ATOM 0 HG2 GLU A 16 3.386 9.633 -3.570 1.00 0.00 H new ATOM 0 HG3 GLU A 16 2.696 8.044 -3.302 1.00 0.00 H new ATOM 222 N LEU A 17 2.314 7.482 0.347 1.00 0.00 N ATOM 223 CA LEU A 17 3.005 6.472 1.131 1.00 0.00 C ATOM 224 C LEU A 17 2.148 5.206 1.293 1.00 0.00 C ATOM 225 O LEU A 17 2.631 4.111 1.001 1.00 0.00 O ATOM 226 CB LEU A 17 3.450 7.131 2.471 1.00 0.00 C ATOM 227 CG LEU A 17 4.952 7.304 2.662 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.732 6.020 2.867 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.538 8.005 1.467 1.00 0.00 C ATOM 0 H LEU A 17 2.369 8.399 0.790 1.00 0.00 H new ATOM 0 HA LEU A 17 3.901 6.119 0.620 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.979 8.111 2.545 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.066 6.529 3.295 1.00 0.00 H new ATOM 0 HG LEU A 17 5.048 7.883 3.581 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.789 6.253 2.993 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.364 5.509 3.757 1.00 0.00 H new ATOM 0 HD13 LEU A 17 5.604 5.374 1.999 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.612 8.127 1.607 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.354 7.412 0.571 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.073 8.985 1.356 1.00 0.00 H new ATOM 241 N SER A 18 0.872 5.353 1.675 1.00 0.00 N ATOM 242 CA SER A 18 -0.105 4.260 1.788 1.00 0.00 C ATOM 243 C SER A 18 -0.267 3.460 0.488 1.00 0.00 C ATOM 244 O SER A 18 -0.060 2.243 0.492 1.00 0.00 O ATOM 245 CB SER A 18 -1.474 4.808 2.217 1.00 0.00 C ATOM 246 OG SER A 18 -1.388 5.520 3.432 1.00 0.00 O ATOM 0 H SER A 18 0.479 6.262 1.921 1.00 0.00 H new ATOM 0 HA SER A 18 0.286 3.580 2.545 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.866 5.462 1.438 1.00 0.00 H new ATOM 0 HB3 SER A 18 -2.179 3.984 2.326 1.00 0.00 H new ATOM 0 HG SER A 18 -2.275 5.857 3.677 1.00 0.00 H new ATOM 252 N ARG A 19 -0.638 4.132 -0.618 1.00 0.00 N ATOM 253 CA ARG A 19 -0.810 3.504 -1.941 1.00 0.00 C ATOM 254 C ARG A 19 0.472 2.790 -2.364 1.00 0.00 C ATOM 255 O ARG A 19 0.440 1.612 -2.717 1.00 0.00 O ATOM 256 CB ARG A 19 -1.219 4.540 -3.012 1.00 0.00 C ATOM 257 CG ARG A 19 -2.734 4.768 -3.118 1.00 0.00 C ATOM 258 CD ARG A 19 -3.268 5.596 -1.950 1.00 0.00 C ATOM 259 NE ARG A 19 -4.711 5.868 -2.075 1.00 0.00 N ATOM 260 CZ ARG A 19 -5.417 6.580 -1.205 1.00 0.00 C ATOM 261 NH1 ARG A 19 -4.827 7.097 -0.155 1.00 0.00 N ATOM 262 NH2 ARG A 19 -6.702 6.776 -1.384 1.00 0.00 N ATOM 0 H ARG A 19 -0.828 5.134 -0.618 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.614 2.773 -1.856 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.734 5.490 -2.787 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.843 4.212 -3.981 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.960 5.275 -4.056 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.245 3.806 -3.145 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.079 5.067 -1.016 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -2.725 6.540 -1.898 1.00 0.00 H new ATOM 0 HE ARG A 19 -5.200 5.484 -2.884 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -3.828 6.952 -0.008 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.367 7.645 0.515 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -7.170 6.379 -2.199 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -7.233 7.325 -0.708 1.00 0.00 H new ATOM 276 N TYR A 20 1.599 3.501 -2.290 1.00 0.00 N ATOM 277 CA TYR A 20 2.914 2.978 -2.623 1.00 0.00 C ATOM 278 C TYR A 20 3.269 1.706 -1.838 1.00 0.00 C ATOM 279 O TYR A 20 3.660 0.704 -2.438 1.00 0.00 O ATOM 280 CB TYR A 20 3.950 4.083 -2.455 1.00 0.00 C ATOM 281 CG TYR A 20 5.236 3.691 -3.159 1.00 0.00 C ATOM 282 CD1 TYR A 20 5.391 3.825 -4.556 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.259 3.110 -2.408 1.00 0.00 C ATOM 284 CE1 TYR A 20 6.612 3.474 -5.170 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.487 2.781 -3.006 1.00 0.00 C ATOM 286 CZ TYR A 20 7.684 2.992 -4.384 1.00 0.00 C ATOM 287 OH TYR A 20 8.901 2.727 -4.936 1.00 0.00 O ATOM 0 H TYR A 20 1.617 4.476 -1.990 1.00 0.00 H new ATOM 0 HA TYR A 20 2.906 2.663 -3.666 1.00 0.00 H new ATOM 0 HB2 TYR A 20 3.569 5.017 -2.867 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.142 4.256 -1.396 1.00 0.00 H new ATOM 0 HD1 TYR A 20 4.573 4.197 -5.156 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.105 2.912 -1.358 1.00 0.00 H new ATOM 0 HE1 TYR A 20 6.728 3.573 -6.239 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.283 2.365 -2.406 1.00 0.00 H new ATOM 0 HH TYR A 20 9.554 2.563 -4.224 1.00 0.00 H new ATOM 297 N TYR A 21 3.091 1.721 -0.511 1.00 0.00 N ATOM 298 CA TYR A 21 3.315 0.554 0.345 1.00 0.00 C ATOM 299 C TYR A 21 2.477 -0.658 -0.061 1.00 0.00 C ATOM 300 O TYR A 21 3.016 -1.761 -0.162 1.00 0.00 O ATOM 301 CB TYR A 21 3.032 0.900 1.813 1.00 0.00 C ATOM 302 CG TYR A 21 4.244 1.342 2.602 1.00 0.00 C ATOM 303 CD1 TYR A 21 5.393 0.527 2.628 1.00 0.00 C ATOM 304 CD2 TYR A 21 4.197 2.516 3.377 1.00 0.00 C ATOM 305 CE1 TYR A 21 6.507 0.899 3.399 1.00 0.00 C ATOM 306 CE2 TYR A 21 5.297 2.872 4.178 1.00 0.00 C ATOM 307 CZ TYR A 21 6.463 2.075 4.175 1.00 0.00 C ATOM 308 OH TYR A 21 7.540 2.427 4.926 1.00 0.00 O ATOM 0 H TYR A 21 2.786 2.549 -0.000 1.00 0.00 H new ATOM 0 HA TYR A 21 4.363 0.283 0.219 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.284 1.692 1.848 1.00 0.00 H new ATOM 0 HB3 TYR A 21 2.596 0.028 2.300 1.00 0.00 H new ATOM 0 HD1 TYR A 21 5.417 -0.387 2.053 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.318 3.143 3.357 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.396 0.285 3.397 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.250 3.756 4.796 1.00 0.00 H new ATOM 0 HH TYR A 21 7.349 3.263 5.400 1.00 0.00 H new ATOM 318 N ALA A 22 1.177 -0.463 -0.317 1.00 0.00 N ATOM 319 CA ALA A 22 0.292 -1.540 -0.755 1.00 0.00 C ATOM 320 C ALA A 22 0.834 -2.252 -2.015 1.00 0.00 C ATOM 321 O ALA A 22 0.805 -3.484 -2.096 1.00 0.00 O ATOM 322 CB ALA A 22 -1.118 -0.969 -0.965 1.00 0.00 C ATOM 0 H ALA A 22 0.715 0.442 -0.226 1.00 0.00 H new ATOM 0 HA ALA A 22 0.247 -2.308 0.018 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.788 -1.764 -1.292 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.484 -0.549 -0.028 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -1.085 -0.187 -1.724 1.00 0.00 H new ATOM 328 N SER A 23 1.409 -1.486 -2.957 1.00 0.00 N ATOM 329 CA SER A 23 2.032 -2.004 -4.184 1.00 0.00 C ATOM 330 C SER A 23 3.189 -2.972 -3.919 1.00 0.00 C ATOM 331 O SER A 23 3.369 -3.928 -4.677 1.00 0.00 O ATOM 332 CB SER A 23 2.581 -0.868 -5.058 1.00 0.00 C ATOM 333 OG SER A 23 1.653 0.181 -5.214 1.00 0.00 O ATOM 0 H SER A 23 1.454 -0.470 -2.884 1.00 0.00 H new ATOM 0 HA SER A 23 1.231 -2.539 -4.693 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.496 -0.478 -4.611 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.848 -1.263 -6.038 1.00 0.00 H new ATOM 0 HG SER A 23 2.044 0.883 -5.775 1.00 0.00 H new ATOM 339 N LEU A 24 3.967 -2.743 -2.848 1.00 0.00 N ATOM 340 CA LEU A 24 5.093 -3.590 -2.448 1.00 0.00 C ATOM 341 C LEU A 24 4.613 -5.039 -2.269 1.00 0.00 C ATOM 342 O LEU A 24 5.072 -5.951 -2.967 1.00 0.00 O ATOM 343 CB LEU A 24 5.732 -3.028 -1.155 1.00 0.00 C ATOM 344 CG LEU A 24 7.217 -3.382 -0.944 1.00 0.00 C ATOM 345 CD1 LEU A 24 7.698 -2.940 0.447 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.496 -4.878 -1.104 1.00 0.00 C ATOM 0 H LEU A 24 3.824 -1.947 -2.226 1.00 0.00 H new ATOM 0 HA LEU A 24 5.858 -3.588 -3.225 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.632 -1.943 -1.163 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.164 -3.394 -0.300 1.00 0.00 H new ATOM 0 HG LEU A 24 7.764 -2.845 -1.719 1.00 0.00 H new ATOM 0 HD11 LEU A 24 8.749 -3.202 0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.579 -1.861 0.547 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.108 -3.443 1.213 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.557 -5.069 -0.945 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.913 -5.437 -0.373 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.217 -5.195 -2.109 1.00 0.00 H new ATOM 358 N ARG A 25 3.650 -5.233 -1.352 1.00 0.00 N ATOM 359 CA ARG A 25 3.014 -6.526 -1.098 1.00 0.00 C ATOM 360 C ARG A 25 2.339 -7.062 -2.359 1.00 0.00 C ATOM 361 O ARG A 25 2.423 -8.263 -2.615 1.00 0.00 O ATOM 362 CB ARG A 25 2.005 -6.402 0.060 1.00 0.00 C ATOM 363 CG ARG A 25 1.502 -7.771 0.554 1.00 0.00 C ATOM 364 CD ARG A 25 2.496 -8.442 1.517 1.00 0.00 C ATOM 365 NE ARG A 25 2.346 -9.912 1.549 1.00 0.00 N ATOM 366 CZ ARG A 25 1.355 -10.615 2.089 1.00 0.00 C ATOM 367 NH1 ARG A 25 0.327 -10.026 2.649 1.00 0.00 N ATOM 368 NH2 ARG A 25 1.374 -11.927 2.070 1.00 0.00 N ATOM 0 H ARG A 25 3.291 -4.483 -0.761 1.00 0.00 H new ATOM 0 HA ARG A 25 3.785 -7.240 -0.810 1.00 0.00 H new ATOM 0 HB2 ARG A 25 2.472 -5.870 0.889 1.00 0.00 H new ATOM 0 HB3 ARG A 25 1.155 -5.802 -0.266 1.00 0.00 H new ATOM 0 HG2 ARG A 25 0.542 -7.644 1.055 1.00 0.00 H new ATOM 0 HG3 ARG A 25 1.331 -8.424 -0.302 1.00 0.00 H new ATOM 0 HD2 ARG A 25 3.513 -8.190 1.218 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.351 -8.043 2.521 1.00 0.00 H new ATOM 0 HE ARG A 25 3.090 -10.450 1.105 1.00 0.00 H new ATOM 0 HH11 ARG A 25 0.276 -9.008 2.677 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -0.422 -10.586 3.057 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.155 -12.420 1.637 1.00 0.00 H new ATOM 0 HH22 ARG A 25 0.607 -12.454 2.488 1.00 0.00 H new ATOM 382 N HIS A 26 1.716 -6.183 -3.155 1.00 0.00 N ATOM 383 CA HIS A 26 1.021 -6.555 -4.384 1.00 0.00 C ATOM 384 C HIS A 26 1.920 -7.320 -5.361 1.00 0.00 C ATOM 385 O HIS A 26 1.537 -8.407 -5.800 1.00 0.00 O ATOM 386 CB HIS A 26 0.429 -5.321 -5.078 1.00 0.00 C ATOM 387 CG HIS A 26 -0.690 -5.667 -6.025 1.00 0.00 C ATOM 388 ND1 HIS A 26 -0.998 -6.924 -6.496 1.00 0.00 N ATOM 389 CD2 HIS A 26 -1.603 -4.790 -6.546 1.00 0.00 C ATOM 390 CE1 HIS A 26 -2.092 -6.807 -7.266 1.00 0.00 C ATOM 391 NE2 HIS A 26 -2.486 -5.526 -7.343 1.00 0.00 N ATOM 0 H HIS A 26 1.683 -5.183 -2.957 1.00 0.00 H new ATOM 0 HA HIS A 26 0.213 -7.223 -4.088 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.059 -4.627 -4.323 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.217 -4.805 -5.626 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -0.489 -7.785 -6.297 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.636 -3.724 -6.373 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -2.588 -7.632 -7.757 1.00 0.00 H new ATOM 399 N TYR A 27 3.093 -6.763 -5.696 1.00 0.00 N ATOM 400 CA TYR A 27 4.092 -7.454 -6.513 1.00 0.00 C ATOM 401 C TYR A 27 4.622 -8.695 -5.793 1.00 0.00 C ATOM 402 O TYR A 27 4.733 -9.747 -6.417 1.00 0.00 O ATOM 403 CB TYR A 27 5.252 -6.514 -6.870 1.00 0.00 C ATOM 404 CG TYR A 27 6.392 -7.209 -7.605 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.379 -7.896 -6.870 1.00 0.00 C ATOM 406 CD2 TYR A 27 6.439 -7.227 -9.014 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.408 -8.599 -7.525 1.00 0.00 C ATOM 408 CE2 TYR A 27 7.479 -7.909 -9.676 1.00 0.00 C ATOM 409 CZ TYR A 27 8.466 -8.594 -8.935 1.00 0.00 C ATOM 410 OH TYR A 27 9.469 -9.247 -9.581 1.00 0.00 O ATOM 0 H TYR A 27 3.372 -5.825 -5.408 1.00 0.00 H new ATOM 0 HA TYR A 27 3.606 -7.770 -7.436 1.00 0.00 H new ATOM 0 HB2 TYR A 27 4.873 -5.701 -7.489 1.00 0.00 H new ATOM 0 HB3 TYR A 27 5.640 -6.065 -5.956 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.346 -7.883 -5.791 1.00 0.00 H new ATOM 0 HD2 TYR A 27 5.678 -6.718 -9.586 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.148 -9.138 -6.952 1.00 0.00 H new ATOM 0 HE2 TYR A 27 7.521 -7.908 -10.755 1.00 0.00 H new ATOM 0 HH TYR A 27 9.357 -9.143 -10.549 1.00 0.00 H new ATOM 420 N LEU A 28 4.948 -8.588 -4.494 1.00 0.00 N ATOM 421 CA LEU A 28 5.458 -9.714 -3.706 1.00 0.00 C ATOM 422 C LEU A 28 4.547 -10.938 -3.865 1.00 0.00 C ATOM 423 O LEU A 28 5.050 -12.009 -4.185 1.00 0.00 O ATOM 424 CB LEU A 28 5.632 -9.294 -2.234 1.00 0.00 C ATOM 425 CG LEU A 28 6.742 -10.035 -1.464 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.761 -9.565 -0.008 1.00 0.00 C ATOM 427 CD2 LEU A 28 6.580 -11.552 -1.445 1.00 0.00 C ATOM 0 H LEU A 28 4.864 -7.720 -3.965 1.00 0.00 H new ATOM 0 HA LEU A 28 6.441 -10.002 -4.079 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.841 -8.225 -2.201 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.686 -9.450 -1.715 1.00 0.00 H new ATOM 0 HG LEU A 28 7.667 -9.801 -1.991 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.547 -10.091 0.534 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.952 -8.492 0.026 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.797 -9.776 0.455 1.00 0.00 H new ATOM 0 HD21 LEU A 28 7.401 -11.999 -0.884 1.00 0.00 H new ATOM 0 HD22 LEU A 28 5.633 -11.811 -0.971 1.00 0.00 H new ATOM 0 HD23 LEU A 28 6.590 -11.932 -2.467 1.00 0.00 H new ATOM 439 N ASN A 29 3.221 -10.752 -3.768 1.00 0.00 N ATOM 440 CA ASN A 29 2.208 -11.797 -3.933 1.00 0.00 C ATOM 441 C ASN A 29 2.399 -12.665 -5.191 1.00 0.00 C ATOM 442 O ASN A 29 2.022 -13.831 -5.181 1.00 0.00 O ATOM 443 CB ASN A 29 0.811 -11.157 -3.900 1.00 0.00 C ATOM 444 CG ASN A 29 -0.252 -12.149 -3.447 1.00 0.00 C ATOM 445 OD1 ASN A 29 -0.230 -12.642 -2.328 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.235 -12.435 -4.277 1.00 0.00 N ATOM 0 H ASN A 29 2.815 -9.838 -3.566 1.00 0.00 H new ATOM 0 HA ASN A 29 2.322 -12.489 -3.099 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.819 -10.300 -3.227 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.559 -10.781 -4.892 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -1.980 -13.069 -3.987 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.251 -12.023 -5.210 1.00 0.00 H new ATOM 453 N LEU A 30 3.023 -12.141 -6.256 1.00 0.00 N ATOM 454 CA LEU A 30 3.375 -12.889 -7.464 1.00 0.00 C ATOM 455 C LEU A 30 4.296 -14.087 -7.158 1.00 0.00 C ATOM 456 O LEU A 30 4.035 -15.193 -7.634 1.00 0.00 O ATOM 457 CB LEU A 30 3.997 -11.894 -8.464 1.00 0.00 C ATOM 458 CG LEU A 30 3.940 -12.318 -9.942 1.00 0.00 C ATOM 459 CD1 LEU A 30 4.216 -11.094 -10.820 1.00 0.00 C ATOM 460 CD2 LEU A 30 4.962 -13.406 -10.290 1.00 0.00 C ATOM 0 H LEU A 30 3.302 -11.161 -6.299 1.00 0.00 H new ATOM 0 HA LEU A 30 2.483 -13.334 -7.904 1.00 0.00 H new ATOM 0 HB2 LEU A 30 3.489 -10.935 -8.359 1.00 0.00 H new ATOM 0 HB3 LEU A 30 5.040 -11.734 -8.190 1.00 0.00 H new ATOM 0 HG LEU A 30 2.946 -12.728 -10.122 1.00 0.00 H new ATOM 0 HD11 LEU A 30 4.178 -11.384 -11.870 1.00 0.00 H new ATOM 0 HD12 LEU A 30 3.463 -10.330 -10.627 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.204 -10.696 -10.589 1.00 0.00 H new ATOM 0 HD21 LEU A 30 4.874 -13.664 -11.345 1.00 0.00 H new ATOM 0 HD22 LEU A 30 5.968 -13.038 -10.089 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.772 -14.291 -9.683 1.00 0.00 H new ATOM 472 N VAL A 31 5.346 -13.885 -6.346 1.00 0.00 N ATOM 473 CA VAL A 31 6.285 -14.946 -5.929 1.00 0.00 C ATOM 474 C VAL A 31 5.778 -15.750 -4.713 1.00 0.00 C ATOM 475 O VAL A 31 6.399 -16.735 -4.322 1.00 0.00 O ATOM 476 CB VAL A 31 7.709 -14.365 -5.733 1.00 0.00 C ATOM 477 CG1 VAL A 31 7.886 -13.554 -4.440 1.00 0.00 C ATOM 478 CG2 VAL A 31 8.800 -15.443 -5.826 1.00 0.00 C ATOM 0 H VAL A 31 5.572 -12.971 -5.954 1.00 0.00 H new ATOM 0 HA VAL A 31 6.343 -15.677 -6.736 1.00 0.00 H new ATOM 0 HB VAL A 31 7.827 -13.669 -6.564 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.909 -13.184 -4.380 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.195 -12.711 -4.442 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.680 -14.191 -3.580 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.778 -14.984 -5.682 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.635 -16.195 -5.055 1.00 0.00 H new ATOM 0 HG23 VAL A 31 8.762 -15.915 -6.808 1.00 0.00 H new ATOM 488 N THR A 32 4.624 -15.373 -4.148 1.00 0.00 N ATOM 489 CA THR A 32 4.020 -15.963 -2.945 1.00 0.00 C ATOM 490 C THR A 32 2.546 -16.308 -3.171 1.00 0.00 C ATOM 491 O THR A 32 1.635 -15.657 -2.666 1.00 0.00 O ATOM 492 CB THR A 32 4.205 -15.074 -1.700 1.00 0.00 C ATOM 493 OG1 THR A 32 4.000 -13.717 -1.986 1.00 0.00 O ATOM 494 CG2 THR A 32 5.597 -15.211 -1.092 1.00 0.00 C ATOM 0 H THR A 32 4.060 -14.615 -4.533 1.00 0.00 H new ATOM 0 HA THR A 32 4.554 -16.893 -2.750 1.00 0.00 H new ATOM 0 HB THR A 32 3.456 -15.423 -0.989 1.00 0.00 H new ATOM 0 HG1 THR A 32 4.609 -13.438 -2.701 1.00 0.00 H new ATOM 0 HG21 THR A 32 5.677 -14.565 -0.218 1.00 0.00 H new ATOM 0 HG22 THR A 32 5.764 -16.246 -0.795 1.00 0.00 H new ATOM 0 HG23 THR A 32 6.346 -14.920 -1.828 1.00 0.00 H new ATOM 502 N ARG A 33 2.330 -17.419 -3.886 1.00 0.00 N ATOM 503 CA ARG A 33 1.021 -18.029 -4.143 1.00 0.00 C ATOM 504 C ARG A 33 0.970 -19.442 -3.564 1.00 0.00 C ATOM 505 O ARG A 33 0.818 -20.427 -4.288 1.00 0.00 O ATOM 506 CB ARG A 33 0.707 -18.008 -5.648 1.00 0.00 C ATOM 507 CG ARG A 33 0.354 -16.607 -6.161 1.00 0.00 C ATOM 508 CD ARG A 33 -0.107 -16.649 -7.621 1.00 0.00 C ATOM 509 NE ARG A 33 -1.328 -17.464 -7.798 1.00 0.00 N ATOM 510 CZ ARG A 33 -1.855 -17.867 -8.947 1.00 0.00 C ATOM 511 NH1 ARG A 33 -1.327 -17.511 -10.093 1.00 0.00 N ATOM 512 NH2 ARG A 33 -2.921 -18.635 -8.964 1.00 0.00 N ATOM 0 H ARG A 33 3.094 -17.938 -4.319 1.00 0.00 H new ATOM 0 HA ARG A 33 0.249 -17.445 -3.642 1.00 0.00 H new ATOM 0 HB2 ARG A 33 1.568 -18.386 -6.200 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.123 -18.684 -5.851 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -0.433 -16.178 -5.541 1.00 0.00 H new ATOM 0 HG3 ARG A 33 1.222 -15.955 -6.070 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.296 -15.634 -7.970 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.692 -17.055 -8.241 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.816 -17.746 -6.948 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -0.499 -16.916 -10.110 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -1.744 -17.829 -10.968 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -3.353 -18.928 -8.087 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.317 -18.938 -9.854 1.00 0.00 H new ATOM 526 N GLN A 34 1.116 -19.547 -2.241 1.00 0.00 N ATOM 527 CA GLN A 34 0.906 -20.813 -1.541 1.00 0.00 C ATOM 528 C GLN A 34 -0.500 -21.379 -1.808 1.00 0.00 C ATOM 529 O GLN A 34 -1.461 -20.646 -2.043 1.00 0.00 O ATOM 530 CB GLN A 34 1.178 -20.656 -0.031 1.00 0.00 C ATOM 531 CG GLN A 34 0.051 -19.970 0.763 1.00 0.00 C ATOM 532 CD GLN A 34 -0.228 -18.549 0.283 1.00 0.00 C ATOM 533 OE1 GLN A 34 0.589 -17.654 0.430 1.00 0.00 O ATOM 534 NE2 GLN A 34 -1.352 -18.319 -0.370 1.00 0.00 N ATOM 0 H GLN A 34 1.379 -18.770 -1.635 1.00 0.00 H new ATOM 0 HA GLN A 34 1.621 -21.536 -1.934 1.00 0.00 H new ATOM 0 HB2 GLN A 34 1.355 -21.643 0.396 1.00 0.00 H new ATOM 0 HB3 GLN A 34 2.096 -20.083 0.100 1.00 0.00 H new ATOM 0 HG2 GLN A 34 -0.860 -20.563 0.679 1.00 0.00 H new ATOM 0 HG3 GLN A 34 0.319 -19.946 1.819 1.00 0.00 H new ATOM 0 HE21 GLN A 34 -2.033 -19.068 -0.492 1.00 0.00 H new ATOM 0 HE22 GLN A 34 -1.539 -17.392 -0.753 1.00 0.00 H new ATOM 543 N ARG A 35 -0.623 -22.700 -1.683 1.00 0.00 N ATOM 544 CA ARG A 35 -1.852 -23.476 -1.918 1.00 0.00 C ATOM 545 C ARG A 35 -2.300 -24.232 -0.660 1.00 0.00 C ATOM 546 O ARG A 35 -2.983 -25.249 -0.755 1.00 0.00 O ATOM 547 CB ARG A 35 -1.667 -24.393 -3.145 1.00 0.00 C ATOM 548 CG ARG A 35 -0.395 -25.254 -3.070 1.00 0.00 C ATOM 549 CD ARG A 35 0.791 -24.609 -3.816 1.00 0.00 C ATOM 550 NE ARG A 35 0.839 -25.027 -5.229 1.00 0.00 N ATOM 551 CZ ARG A 35 1.197 -26.226 -5.679 1.00 0.00 C ATOM 552 NH1 ARG A 35 1.585 -27.183 -4.865 1.00 0.00 N ATOM 553 NH2 ARG A 35 1.164 -26.494 -6.962 1.00 0.00 N ATOM 0 H ARG A 35 0.162 -23.289 -1.403 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.666 -22.788 -2.144 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -2.535 -25.046 -3.237 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -1.631 -23.781 -4.046 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -0.124 -25.408 -2.026 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -0.598 -26.237 -3.495 1.00 0.00 H new ATOM 0 HD2 ARG A 35 0.709 -23.524 -3.760 1.00 0.00 H new ATOM 0 HD3 ARG A 35 1.724 -24.884 -3.323 1.00 0.00 H new ATOM 0 HE ARG A 35 0.573 -24.332 -5.926 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.617 -27.015 -3.859 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.854 -28.093 -5.239 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.862 -25.780 -7.625 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.441 -27.417 -7.298 1.00 0.00 H new ATOM 567 N TYR A 36 -1.855 -23.764 0.510 1.00 0.00 N ATOM 568 CA TYR A 36 -2.156 -24.378 1.798 1.00 0.00 C ATOM 569 C TYR A 36 -3.661 -24.344 2.101 1.00 0.00 C ATOM 570 O TYR A 36 -4.366 -23.388 1.803 1.00 0.00 O ATOM 571 CB TYR A 36 -1.340 -23.687 2.903 1.00 0.00 C ATOM 572 CG TYR A 36 -1.073 -24.586 4.097 1.00 0.00 C ATOM 573 CD1 TYR A 36 -0.273 -25.734 3.933 1.00 0.00 C ATOM 574 CD2 TYR A 36 -1.616 -24.283 5.362 1.00 0.00 C ATOM 575 CE1 TYR A 36 -0.011 -26.581 5.026 1.00 0.00 C ATOM 576 CE2 TYR A 36 -1.357 -25.128 6.458 1.00 0.00 C ATOM 577 CZ TYR A 36 -0.551 -26.275 6.295 1.00 0.00 C ATOM 578 OH TYR A 36 -0.294 -27.073 7.366 1.00 0.00 O ATOM 0 H TYR A 36 -1.266 -22.934 0.585 1.00 0.00 H new ATOM 0 HA TYR A 36 -1.870 -25.429 1.759 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -0.389 -23.352 2.488 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -1.873 -22.797 3.238 1.00 0.00 H new ATOM 0 HD1 TYR A 36 0.142 -25.965 2.963 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -2.230 -23.404 5.490 1.00 0.00 H new ATOM 0 HE1 TYR A 36 0.601 -27.462 4.895 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -1.776 -24.898 7.426 1.00 0.00 H new ATOM 0 HH TYR A 36 -0.744 -26.712 8.158 1.00 0.00 H new HETATM 588 N NH2 A 37 -4.193 -25.383 2.719 1.00 0.00 N TER 591 NH2 A 37