USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 293 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+ 146:sc= 0.0109 (180deg=0) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 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 115:sc= 0.312 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= -0.317 K(o=-0.32,f=-0.94) 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) USER MOD Single : A 32 THR OG1 : rot -88:sc= 1.24 USER MOD Single : A 34 GLN : amide:sc= -0.0444 X(o=-0.044,f=-0.044) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 7.703 -10.333 -0.228 1.00 0.00 N ATOM 2 CA TYR A 1 7.078 -9.000 -0.233 1.00 0.00 C ATOM 3 C TYR A 1 6.231 -8.878 -1.500 1.00 0.00 C ATOM 4 O TYR A 1 6.770 -9.115 -2.580 1.00 0.00 O ATOM 5 CB TYR A 1 8.146 -7.899 -0.123 1.00 0.00 C ATOM 6 CG TYR A 1 8.325 -7.402 1.303 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.278 -6.684 1.914 1.00 0.00 C ATOM 8 CD2 TYR A 1 9.519 -7.645 2.017 1.00 0.00 C ATOM 9 CE1 TYR A 1 7.411 -6.213 3.234 1.00 0.00 C ATOM 10 CE2 TYR A 1 9.660 -7.163 3.335 1.00 0.00 C ATOM 11 CZ TYR A 1 8.607 -6.451 3.947 1.00 0.00 C ATOM 12 OH TYR A 1 8.749 -5.997 5.220 1.00 0.00 O ATOM 0 H1 TYR A 1 8.644 -10.274 0.211 1.00 0.00 H new ATOM 0 H2 TYR A 1 7.109 -10.993 0.314 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.798 -10.676 -1.205 1.00 0.00 H new ATOM 0 HA TYR A 1 6.429 -8.874 0.633 1.00 0.00 H new ATOM 0 HB2 TYR A 1 9.097 -8.282 -0.493 1.00 0.00 H new ATOM 0 HB3 TYR A 1 7.868 -7.062 -0.764 1.00 0.00 H new ATOM 0 HD1 TYR A 1 6.367 -6.494 1.366 1.00 0.00 H new ATOM 0 HD2 TYR A 1 10.323 -8.199 1.555 1.00 0.00 H new ATOM 0 HE1 TYR A 1 6.601 -5.671 3.700 1.00 0.00 H new ATOM 0 HE2 TYR A 1 10.577 -7.340 3.877 1.00 0.00 H new ATOM 0 HH TYR A 1 9.632 -6.250 5.561 1.00 0.00 H new ATOM 24 N PRO A 2 4.911 -8.634 -1.389 1.00 0.00 N ATOM 25 CA PRO A 2 4.067 -8.281 -2.528 1.00 0.00 C ATOM 26 C PRO A 2 4.325 -6.847 -3.021 1.00 0.00 C ATOM 27 O PRO A 2 5.226 -6.167 -2.529 1.00 0.00 O ATOM 28 CB PRO A 2 2.625 -8.484 -2.050 1.00 0.00 C ATOM 29 CG PRO A 2 2.673 -8.497 -0.522 1.00 0.00 C ATOM 30 CD PRO A 2 4.148 -8.638 -0.148 1.00 0.00 C ATOM 0 HA PRO A 2 4.286 -8.907 -3.393 1.00 0.00 H new ATOM 0 HB2 PRO A 2 1.980 -7.683 -2.411 1.00 0.00 H new ATOM 0 HB3 PRO A 2 2.217 -9.419 -2.433 1.00 0.00 H new ATOM 0 HG2 PRO A 2 2.252 -7.580 -0.111 1.00 0.00 H new ATOM 0 HG3 PRO A 2 2.088 -9.324 -0.120 1.00 0.00 H new ATOM 0 HD2 PRO A 2 4.461 -7.818 0.498 1.00 0.00 H new ATOM 0 HD3 PRO A 2 4.318 -9.562 0.405 1.00 0.00 H new ATOM 38 N ALA A 3 3.518 -6.403 -3.996 1.00 0.00 N ATOM 39 CA ALA A 3 3.482 -5.033 -4.503 1.00 0.00 C ATOM 40 C ALA A 3 3.544 -4.007 -3.365 1.00 0.00 C ATOM 41 O ALA A 3 2.729 -4.038 -2.443 1.00 0.00 O ATOM 42 CB ALA A 3 2.225 -4.824 -5.368 1.00 0.00 C ATOM 0 H ALA A 3 2.850 -7.014 -4.467 1.00 0.00 H new ATOM 0 HA ALA A 3 4.365 -4.877 -5.123 1.00 0.00 H new ATOM 0 HB1 ALA A 3 2.207 -3.800 -5.742 1.00 0.00 H new ATOM 0 HB2 ALA A 3 2.243 -5.517 -6.209 1.00 0.00 H new ATOM 0 HB3 ALA A 3 1.335 -5.007 -4.766 1.00 0.00 H new ATOM 48 N LYS A 4 4.515 -3.094 -3.455 1.00 0.00 N ATOM 49 CA LYS A 4 4.755 -2.043 -2.474 1.00 0.00 C ATOM 50 C LYS A 4 5.049 -0.737 -3.228 1.00 0.00 C ATOM 51 O LYS A 4 6.209 -0.456 -3.529 1.00 0.00 O ATOM 52 CB LYS A 4 5.858 -2.511 -1.506 1.00 0.00 C ATOM 53 CG LYS A 4 5.970 -1.649 -0.237 1.00 0.00 C ATOM 54 CD LYS A 4 6.679 -0.313 -0.494 1.00 0.00 C ATOM 55 CE LYS A 4 7.077 0.380 0.809 1.00 0.00 C ATOM 56 NZ LYS A 4 8.150 1.370 0.561 1.00 0.00 N ATOM 0 H LYS A 4 5.171 -3.069 -4.235 1.00 0.00 H new ATOM 0 HA LYS A 4 3.886 -1.839 -1.848 1.00 0.00 H new ATOM 0 HB2 LYS A 4 5.662 -3.544 -1.217 1.00 0.00 H new ATOM 0 HB3 LYS A 4 6.815 -2.502 -2.027 1.00 0.00 H new ATOM 0 HG2 LYS A 4 4.972 -1.457 0.157 1.00 0.00 H new ATOM 0 HG3 LYS A 4 6.513 -2.204 0.528 1.00 0.00 H new ATOM 0 HD2 LYS A 4 7.568 -0.485 -1.100 1.00 0.00 H new ATOM 0 HD3 LYS A 4 6.023 0.342 -1.068 1.00 0.00 H new ATOM 0 HE2 LYS A 4 6.209 0.876 1.244 1.00 0.00 H new ATOM 0 HE3 LYS A 4 7.417 -0.361 1.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 8.409 1.832 1.456 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 8.983 0.888 0.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 7.813 2.086 -0.113 1.00 0.00 H new ATOM 70 N PRO A 5 4.011 0.037 -3.593 1.00 0.00 N ATOM 71 CA PRO A 5 4.190 1.332 -4.239 1.00 0.00 C ATOM 72 C PRO A 5 4.745 2.356 -3.238 1.00 0.00 C ATOM 73 O PRO A 5 4.367 2.353 -2.065 1.00 0.00 O ATOM 74 CB PRO A 5 2.810 1.707 -4.783 1.00 0.00 C ATOM 75 CG PRO A 5 1.802 0.903 -3.955 1.00 0.00 C ATOM 76 CD PRO A 5 2.605 -0.232 -3.320 1.00 0.00 C ATOM 0 HA PRO A 5 4.918 1.306 -5.050 1.00 0.00 H new ATOM 0 HB2 PRO A 5 2.629 2.778 -4.687 1.00 0.00 H new ATOM 0 HB3 PRO A 5 2.728 1.464 -5.842 1.00 0.00 H new ATOM 0 HG2 PRO A 5 1.335 1.527 -3.193 1.00 0.00 H new ATOM 0 HG3 PRO A 5 1.001 0.513 -4.583 1.00 0.00 H new ATOM 0 HD2 PRO A 5 2.423 -0.280 -2.246 1.00 0.00 H new ATOM 0 HD3 PRO A 5 2.308 -1.195 -3.737 1.00 0.00 H new ATOM 84 N GLU A 6 5.661 3.219 -3.692 1.00 0.00 N ATOM 85 CA GLU A 6 6.233 4.280 -2.857 1.00 0.00 C ATOM 86 C GLU A 6 5.267 5.470 -2.701 1.00 0.00 C ATOM 87 O GLU A 6 4.452 5.747 -3.583 1.00 0.00 O ATOM 88 CB GLU A 6 7.586 4.744 -3.431 1.00 0.00 C ATOM 89 CG GLU A 6 8.508 5.219 -2.297 1.00 0.00 C ATOM 90 CD GLU A 6 9.847 5.768 -2.798 1.00 0.00 C ATOM 91 OE1 GLU A 6 9.831 6.818 -3.478 1.00 0.00 O ATOM 92 OE2 GLU A 6 10.872 5.150 -2.434 1.00 0.00 O ATOM 0 H GLU A 6 6.025 3.202 -4.645 1.00 0.00 H new ATOM 0 HA GLU A 6 6.398 3.866 -1.862 1.00 0.00 H new ATOM 0 HB2 GLU A 6 8.058 3.926 -3.975 1.00 0.00 H new ATOM 0 HB3 GLU A 6 7.429 5.553 -4.145 1.00 0.00 H new ATOM 0 HG2 GLU A 6 7.998 5.992 -1.722 1.00 0.00 H new ATOM 0 HG3 GLU A 6 8.695 4.388 -1.617 1.00 0.00 H new ATOM 99 N TYR A 7 5.395 6.194 -1.586 1.00 0.00 N ATOM 100 CA TYR A 7 4.569 7.347 -1.233 1.00 0.00 C ATOM 101 C TYR A 7 5.276 8.666 -1.629 1.00 0.00 C ATOM 102 O TYR A 7 6.464 8.818 -1.337 1.00 0.00 O ATOM 103 CB TYR A 7 4.273 7.272 0.275 1.00 0.00 C ATOM 104 CG TYR A 7 3.480 8.439 0.839 1.00 0.00 C ATOM 105 CD1 TYR A 7 2.088 8.529 0.634 1.00 0.00 C ATOM 106 CD2 TYR A 7 4.146 9.454 1.548 1.00 0.00 C ATOM 107 CE1 TYR A 7 1.381 9.673 1.057 1.00 0.00 C ATOM 108 CE2 TYR A 7 3.441 10.583 2.003 1.00 0.00 C ATOM 109 CZ TYR A 7 2.065 10.712 1.726 1.00 0.00 C ATOM 110 OH TYR A 7 1.414 11.845 2.097 1.00 0.00 O ATOM 0 H TYR A 7 6.102 5.985 -0.881 1.00 0.00 H new ATOM 0 HA TYR A 7 3.627 7.331 -1.781 1.00 0.00 H new ATOM 0 HB2 TYR A 7 3.726 6.351 0.476 1.00 0.00 H new ATOM 0 HB3 TYR A 7 5.219 7.204 0.812 1.00 0.00 H new ATOM 0 HD1 TYR A 7 1.562 7.719 0.151 1.00 0.00 H new ATOM 0 HD2 TYR A 7 5.204 9.366 1.744 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.320 9.755 0.870 1.00 0.00 H new ATOM 0 HE2 TYR A 7 3.954 11.350 2.564 1.00 0.00 H new ATOM 0 HH TYR A 7 2.040 12.450 2.546 1.00 0.00 H new ATOM 120 N PRO A 8 4.579 9.618 -2.288 1.00 0.00 N ATOM 121 CA PRO A 8 5.130 10.928 -2.654 1.00 0.00 C ATOM 122 C PRO A 8 5.358 11.845 -1.436 1.00 0.00 C ATOM 123 O PRO A 8 5.028 11.495 -0.310 1.00 0.00 O ATOM 124 CB PRO A 8 4.130 11.529 -3.651 1.00 0.00 C ATOM 125 CG PRO A 8 2.812 10.813 -3.370 1.00 0.00 C ATOM 126 CD PRO A 8 3.186 9.505 -2.691 1.00 0.00 C ATOM 0 HA PRO A 8 6.122 10.822 -3.094 1.00 0.00 H new ATOM 0 HB2 PRO A 8 4.032 12.605 -3.511 1.00 0.00 H new ATOM 0 HB3 PRO A 8 4.454 11.370 -4.679 1.00 0.00 H new ATOM 0 HG2 PRO A 8 2.169 11.416 -2.729 1.00 0.00 H new ATOM 0 HG3 PRO A 8 2.262 10.631 -4.293 1.00 0.00 H new ATOM 0 HD2 PRO A 8 2.548 9.323 -1.826 1.00 0.00 H new ATOM 0 HD3 PRO A 8 3.048 8.664 -3.371 1.00 0.00 H new ATOM 134 N GLY A 9 5.916 13.042 -1.646 1.00 0.00 N ATOM 135 CA GLY A 9 6.108 14.018 -0.569 1.00 0.00 C ATOM 136 C GLY A 9 4.876 14.901 -0.329 1.00 0.00 C ATOM 137 O GLY A 9 3.941 14.935 -1.136 1.00 0.00 O ATOM 0 H GLY A 9 6.244 13.359 -2.558 1.00 0.00 H new ATOM 0 HA2 GLY A 9 6.354 13.490 0.352 1.00 0.00 H new ATOM 0 HA3 GLY A 9 6.961 14.653 -0.810 1.00 0.00 H new ATOM 141 N GLU A 10 4.900 15.653 0.778 1.00 0.00 N ATOM 142 CA GLU A 10 3.835 16.585 1.172 1.00 0.00 C ATOM 143 C GLU A 10 3.833 17.832 0.264 1.00 0.00 C ATOM 144 O GLU A 10 4.439 18.860 0.568 1.00 0.00 O ATOM 145 CB GLU A 10 3.945 16.902 2.685 1.00 0.00 C ATOM 146 CG GLU A 10 2.569 16.944 3.389 1.00 0.00 C ATOM 147 CD GLU A 10 2.544 16.230 4.758 1.00 0.00 C ATOM 148 OE1 GLU A 10 3.050 15.085 4.856 1.00 0.00 O ATOM 149 OE2 GLU A 10 1.981 16.819 5.705 1.00 0.00 O ATOM 0 H GLU A 10 5.676 15.631 1.439 1.00 0.00 H new ATOM 0 HA GLU A 10 2.860 16.121 1.025 1.00 0.00 H new ATOM 0 HB2 GLU A 10 4.571 16.150 3.165 1.00 0.00 H new ATOM 0 HB3 GLU A 10 4.444 17.862 2.815 1.00 0.00 H new ATOM 0 HG2 GLU A 10 2.274 17.984 3.527 1.00 0.00 H new ATOM 0 HG3 GLU A 10 1.825 16.486 2.738 1.00 0.00 H new ATOM 156 N ASP A 11 3.203 17.698 -0.909 1.00 0.00 N ATOM 157 CA ASP A 11 3.145 18.722 -1.961 1.00 0.00 C ATOM 158 C ASP A 11 1.968 18.483 -2.918 1.00 0.00 C ATOM 159 O ASP A 11 1.233 19.412 -3.252 1.00 0.00 O ATOM 160 CB ASP A 11 4.475 18.699 -2.747 1.00 0.00 C ATOM 161 CG ASP A 11 4.790 19.975 -3.537 1.00 0.00 C ATOM 162 OD1 ASP A 11 4.017 20.952 -3.440 1.00 0.00 O ATOM 163 OD2 ASP A 11 5.858 19.962 -4.197 1.00 0.00 O ATOM 0 H ASP A 11 2.703 16.846 -1.161 1.00 0.00 H new ATOM 0 HA ASP A 11 2.995 19.696 -1.494 1.00 0.00 H new ATOM 0 HB2 ASP A 11 5.289 18.515 -2.046 1.00 0.00 H new ATOM 0 HB3 ASP A 11 4.454 17.858 -3.440 1.00 0.00 H new ATOM 168 N ALA A 12 1.774 17.219 -3.328 1.00 0.00 N ATOM 169 CA ALA A 12 0.677 16.786 -4.189 1.00 0.00 C ATOM 170 C ALA A 12 -0.704 17.173 -3.629 1.00 0.00 C ATOM 171 O ALA A 12 -0.863 17.440 -2.436 1.00 0.00 O ATOM 172 CB ALA A 12 0.777 15.270 -4.344 1.00 0.00 C ATOM 0 H ALA A 12 2.395 16.456 -3.059 1.00 0.00 H new ATOM 0 HA ALA A 12 0.768 17.289 -5.152 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -0.031 14.916 -4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 12 1.736 15.013 -4.794 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.698 14.798 -3.365 1.00 0.00 H new ATOM 178 N SER A 13 -1.719 17.157 -4.500 1.00 0.00 N ATOM 179 CA SER A 13 -3.064 17.611 -4.160 1.00 0.00 C ATOM 180 C SER A 13 -3.632 16.854 -2.949 1.00 0.00 C ATOM 181 O SER A 13 -3.422 15.642 -2.841 1.00 0.00 O ATOM 182 CB SER A 13 -4.001 17.431 -5.359 1.00 0.00 C ATOM 183 OG SER A 13 -3.475 18.084 -6.496 1.00 0.00 O ATOM 0 H SER A 13 -1.627 16.828 -5.461 1.00 0.00 H new ATOM 0 HA SER A 13 -2.996 18.667 -3.899 1.00 0.00 H new ATOM 0 HB2 SER A 13 -4.133 16.370 -5.570 1.00 0.00 H new ATOM 0 HB3 SER A 13 -4.986 17.834 -5.123 1.00 0.00 H new ATOM 0 HG SER A 13 -4.082 17.960 -7.255 1.00 0.00 H new ATOM 189 N PRO A 14 -4.449 17.516 -2.102 1.00 0.00 N ATOM 190 CA PRO A 14 -5.047 16.881 -0.929 1.00 0.00 C ATOM 191 C PRO A 14 -6.039 15.770 -1.304 1.00 0.00 C ATOM 192 O PRO A 14 -6.414 14.970 -0.451 1.00 0.00 O ATOM 193 CB PRO A 14 -5.701 18.013 -0.130 1.00 0.00 C ATOM 194 CG PRO A 14 -5.920 19.149 -1.131 1.00 0.00 C ATOM 195 CD PRO A 14 -4.965 18.864 -2.290 1.00 0.00 C ATOM 0 HA PRO A 14 -4.292 16.369 -0.332 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -6.645 17.689 0.308 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -5.061 18.333 0.692 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -6.955 19.176 -1.473 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -5.708 20.117 -0.678 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -5.484 18.948 -3.245 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.151 19.589 -2.305 1.00 0.00 H new ATOM 203 N GLU A 15 -6.407 15.689 -2.589 1.00 0.00 N ATOM 204 CA GLU A 15 -7.266 14.658 -3.151 1.00 0.00 C ATOM 205 C GLU A 15 -6.459 13.488 -3.706 1.00 0.00 C ATOM 206 O GLU A 15 -6.734 12.361 -3.317 1.00 0.00 O ATOM 207 CB GLU A 15 -8.175 15.250 -4.240 1.00 0.00 C ATOM 208 CG GLU A 15 -9.591 14.660 -4.142 1.00 0.00 C ATOM 209 CD GLU A 15 -10.449 15.320 -3.046 1.00 0.00 C ATOM 210 OE1 GLU A 15 -9.872 15.858 -2.075 1.00 0.00 O ATOM 211 OE2 GLU A 15 -11.689 15.303 -3.204 1.00 0.00 O ATOM 0 H GLU A 15 -6.099 16.368 -3.285 1.00 0.00 H new ATOM 0 HA GLU A 15 -7.888 14.273 -2.343 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -8.219 16.334 -4.135 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -7.756 15.042 -5.224 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -10.092 14.773 -5.104 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -9.519 13.591 -3.943 1.00 0.00 H new ATOM 218 N GLU A 16 -5.462 13.729 -4.577 1.00 0.00 N ATOM 219 CA GLU A 16 -4.671 12.671 -5.225 1.00 0.00 C ATOM 220 C GLU A 16 -4.168 11.672 -4.182 1.00 0.00 C ATOM 221 O GLU A 16 -4.409 10.477 -4.314 1.00 0.00 O ATOM 222 CB GLU A 16 -3.493 13.254 -6.038 1.00 0.00 C ATOM 223 CG GLU A 16 -3.304 12.606 -7.420 1.00 0.00 C ATOM 224 CD GLU A 16 -3.355 11.072 -7.398 1.00 0.00 C ATOM 225 OE1 GLU A 16 -2.390 10.480 -6.871 1.00 0.00 O ATOM 226 OE2 GLU A 16 -4.370 10.527 -7.899 1.00 0.00 O ATOM 0 H GLU A 16 -5.182 14.671 -4.852 1.00 0.00 H new ATOM 0 HA GLU A 16 -5.322 12.150 -5.927 1.00 0.00 H new ATOM 0 HB2 GLU A 16 -3.650 14.325 -6.169 1.00 0.00 H new ATOM 0 HB3 GLU A 16 -2.574 13.134 -5.464 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -4.077 12.976 -8.093 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -2.345 12.922 -7.831 1.00 0.00 H new ATOM 233 N LEU A 17 -3.566 12.170 -3.093 1.00 0.00 N ATOM 234 CA LEU A 17 -3.058 11.321 -2.018 1.00 0.00 C ATOM 235 C LEU A 17 -4.181 10.634 -1.245 1.00 0.00 C ATOM 236 O LEU A 17 -4.089 9.434 -1.010 1.00 0.00 O ATOM 237 CB LEU A 17 -2.151 12.105 -1.058 1.00 0.00 C ATOM 238 CG LEU A 17 -1.159 13.064 -1.735 1.00 0.00 C ATOM 239 CD1 LEU A 17 -0.161 13.572 -0.694 1.00 0.00 C ATOM 240 CD2 LEU A 17 -0.428 12.419 -2.921 1.00 0.00 C ATOM 0 H LEU A 17 -3.420 13.167 -2.937 1.00 0.00 H new ATOM 0 HA LEU A 17 -2.462 10.544 -2.497 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -2.779 12.679 -0.376 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -1.589 11.394 -0.452 1.00 0.00 H new ATOM 0 HG LEU A 17 -1.726 13.900 -2.145 1.00 0.00 H new ATOM 0 HD11 LEU A 17 0.545 14.253 -1.169 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -0.696 14.098 0.097 1.00 0.00 H new ATOM 0 HD13 LEU A 17 0.380 12.728 -0.267 1.00 0.00 H new ATOM 0 HD21 LEU A 17 0.260 13.141 -3.361 1.00 0.00 H new ATOM 0 HD22 LEU A 17 0.131 11.550 -2.575 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -1.155 12.107 -3.671 1.00 0.00 H new ATOM 252 N SER A 18 -5.240 11.366 -0.877 1.00 0.00 N ATOM 253 CA SER A 18 -6.446 10.827 -0.230 1.00 0.00 C ATOM 254 C SER A 18 -7.077 9.679 -1.039 1.00 0.00 C ATOM 255 O SER A 18 -7.563 8.703 -0.461 1.00 0.00 O ATOM 256 CB SER A 18 -7.443 11.973 -0.011 1.00 0.00 C ATOM 257 OG SER A 18 -8.617 11.512 0.621 1.00 0.00 O ATOM 0 H SER A 18 -5.284 12.374 -1.024 1.00 0.00 H new ATOM 0 HA SER A 18 -6.166 10.397 0.732 1.00 0.00 H new ATOM 0 HB2 SER A 18 -6.980 12.750 0.597 1.00 0.00 H new ATOM 0 HB3 SER A 18 -7.696 12.427 -0.969 1.00 0.00 H new ATOM 0 HG SER A 18 -9.235 12.262 0.750 1.00 0.00 H new ATOM 263 N ARG A 19 -6.998 9.763 -2.376 1.00 0.00 N ATOM 264 CA ARG A 19 -7.455 8.764 -3.344 1.00 0.00 C ATOM 265 C ARG A 19 -6.463 7.608 -3.491 1.00 0.00 C ATOM 266 O ARG A 19 -6.843 6.453 -3.312 1.00 0.00 O ATOM 267 CB ARG A 19 -7.722 9.470 -4.688 1.00 0.00 C ATOM 268 CG ARG A 19 -9.102 9.141 -5.271 1.00 0.00 C ATOM 269 CD ARG A 19 -9.043 8.049 -6.351 1.00 0.00 C ATOM 270 NE ARG A 19 -9.721 8.481 -7.589 1.00 0.00 N ATOM 271 CZ ARG A 19 -9.369 9.488 -8.383 1.00 0.00 C ATOM 272 NH1 ARG A 19 -8.279 10.200 -8.176 1.00 0.00 N ATOM 273 NH2 ARG A 19 -10.127 9.807 -9.406 1.00 0.00 N ATOM 0 H ARG A 19 -6.589 10.578 -2.833 1.00 0.00 H new ATOM 0 HA ARG A 19 -8.379 8.312 -2.984 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -7.639 10.548 -4.549 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -6.952 9.181 -5.404 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -9.764 8.817 -4.468 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -9.537 10.045 -5.697 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -8.003 7.806 -6.569 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -9.511 7.139 -5.976 1.00 0.00 H new ATOM 0 HE ARG A 19 -10.547 7.951 -7.865 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -7.672 9.986 -7.384 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -8.042 10.965 -8.807 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -10.983 9.283 -9.590 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -9.860 10.579 -10.017 1.00 0.00 H new ATOM 287 N TYR A 20 -5.191 7.907 -3.769 1.00 0.00 N ATOM 288 CA TYR A 20 -4.087 6.947 -3.839 1.00 0.00 C ATOM 289 C TYR A 20 -3.997 6.087 -2.573 1.00 0.00 C ATOM 290 O TYR A 20 -3.794 4.876 -2.663 1.00 0.00 O ATOM 291 CB TYR A 20 -2.772 7.707 -4.061 1.00 0.00 C ATOM 292 CG TYR A 20 -1.530 6.874 -3.806 1.00 0.00 C ATOM 293 CD1 TYR A 20 -1.334 5.667 -4.506 1.00 0.00 C ATOM 294 CD2 TYR A 20 -0.614 7.272 -2.813 1.00 0.00 C ATOM 295 CE1 TYR A 20 -0.233 4.844 -4.205 1.00 0.00 C ATOM 296 CE2 TYR A 20 0.503 6.468 -2.532 1.00 0.00 C ATOM 297 CZ TYR A 20 0.690 5.252 -3.218 1.00 0.00 C ATOM 298 OH TYR A 20 1.747 4.467 -2.893 1.00 0.00 O ATOM 0 H TYR A 20 -4.891 8.863 -3.959 1.00 0.00 H new ATOM 0 HA TYR A 20 -4.272 6.271 -4.674 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.746 8.076 -5.086 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -2.753 8.579 -3.408 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -2.031 5.372 -5.276 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -0.770 8.192 -2.269 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -0.095 3.908 -4.725 1.00 0.00 H new ATOM 0 HE2 TYR A 20 1.220 6.783 -1.788 1.00 0.00 H new ATOM 0 HH TYR A 20 2.580 4.923 -3.135 1.00 0.00 H new ATOM 308 N TYR A 21 -4.221 6.694 -1.401 1.00 0.00 N ATOM 309 CA TYR A 21 -4.301 6.025 -0.107 1.00 0.00 C ATOM 310 C TYR A 21 -5.161 4.769 -0.154 1.00 0.00 C ATOM 311 O TYR A 21 -4.770 3.777 0.444 1.00 0.00 O ATOM 312 CB TYR A 21 -4.870 6.968 0.966 1.00 0.00 C ATOM 313 CG TYR A 21 -3.889 7.370 2.044 1.00 0.00 C ATOM 314 CD1 TYR A 21 -3.331 6.389 2.887 1.00 0.00 C ATOM 315 CD2 TYR A 21 -3.569 8.728 2.235 1.00 0.00 C ATOM 316 CE1 TYR A 21 -2.454 6.762 3.923 1.00 0.00 C ATOM 317 CE2 TYR A 21 -2.698 9.107 3.271 1.00 0.00 C ATOM 318 CZ TYR A 21 -2.137 8.127 4.118 1.00 0.00 C ATOM 319 OH TYR A 21 -1.299 8.505 5.121 1.00 0.00 O ATOM 0 H TYR A 21 -4.356 7.703 -1.331 1.00 0.00 H new ATOM 0 HA TYR A 21 -3.281 5.738 0.148 1.00 0.00 H new ATOM 0 HB2 TYR A 21 -5.240 7.869 0.478 1.00 0.00 H new ATOM 0 HB3 TYR A 21 -5.727 6.485 1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 21 -3.577 5.348 2.738 1.00 0.00 H new ATOM 0 HD2 TYR A 21 -3.993 9.479 1.585 1.00 0.00 H new ATOM 0 HE1 TYR A 21 -2.025 6.009 4.567 1.00 0.00 H new ATOM 0 HE2 TYR A 21 -2.458 10.149 3.419 1.00 0.00 H new ATOM 0 HH TYR A 21 -1.192 9.479 5.108 1.00 0.00 H new ATOM 329 N ALA A 22 -6.302 4.788 -0.856 1.00 0.00 N ATOM 330 CA ALA A 22 -7.161 3.619 -1.022 1.00 0.00 C ATOM 331 C ALA A 22 -6.429 2.470 -1.735 1.00 0.00 C ATOM 332 O ALA A 22 -6.444 1.346 -1.240 1.00 0.00 O ATOM 333 CB ALA A 22 -8.452 4.023 -1.751 1.00 0.00 C ATOM 0 H ALA A 22 -6.653 5.623 -1.326 1.00 0.00 H new ATOM 0 HA ALA A 22 -7.429 3.241 -0.036 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -9.090 3.148 -1.873 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -8.979 4.778 -1.167 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -8.204 4.431 -2.731 1.00 0.00 H new ATOM 339 N SER A 23 -5.751 2.752 -2.856 1.00 0.00 N ATOM 340 CA SER A 23 -4.894 1.792 -3.566 1.00 0.00 C ATOM 341 C SER A 23 -3.746 1.284 -2.681 1.00 0.00 C ATOM 342 O SER A 23 -3.411 0.100 -2.729 1.00 0.00 O ATOM 343 CB SER A 23 -4.349 2.433 -4.851 1.00 0.00 C ATOM 344 OG SER A 23 -3.554 1.517 -5.578 1.00 0.00 O ATOM 0 H SER A 23 -5.783 3.669 -3.302 1.00 0.00 H new ATOM 0 HA SER A 23 -5.502 0.926 -3.827 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.178 2.773 -5.472 1.00 0.00 H new ATOM 0 HB3 SER A 23 -3.757 3.313 -4.600 1.00 0.00 H new ATOM 0 HG SER A 23 -3.220 1.948 -6.392 1.00 0.00 H new ATOM 350 N LEU A 24 -3.154 2.158 -1.857 1.00 0.00 N ATOM 351 CA LEU A 24 -2.124 1.787 -0.882 1.00 0.00 C ATOM 352 C LEU A 24 -2.702 0.855 0.199 1.00 0.00 C ATOM 353 O LEU A 24 -2.169 -0.223 0.453 1.00 0.00 O ATOM 354 CB LEU A 24 -1.495 3.063 -0.271 1.00 0.00 C ATOM 355 CG LEU A 24 0.047 3.058 -0.275 1.00 0.00 C ATOM 356 CD1 LEU A 24 0.588 4.398 0.256 1.00 0.00 C ATOM 357 CD2 LEU A 24 0.683 1.884 0.491 1.00 0.00 C ATOM 0 H LEU A 24 -3.380 3.153 -1.850 1.00 0.00 H new ATOM 0 HA LEU A 24 -1.335 1.232 -1.389 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -1.848 3.932 -0.826 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -1.846 3.175 0.755 1.00 0.00 H new ATOM 0 HG LEU A 24 0.337 2.921 -1.317 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.678 4.380 0.247 1.00 0.00 H new ATOM 0 HD12 LEU A 24 0.234 5.210 -0.378 1.00 0.00 H new ATOM 0 HD13 LEU A 24 0.236 4.554 1.276 1.00 0.00 H new ATOM 0 HD21 LEU A 24 1.769 1.960 0.436 1.00 0.00 H new ATOM 0 HD22 LEU A 24 0.369 1.917 1.534 1.00 0.00 H new ATOM 0 HD23 LEU A 24 0.362 0.942 0.046 1.00 0.00 H new ATOM 369 N ARG A 25 -3.817 1.252 0.824 1.00 0.00 N ATOM 370 CA ARG A 25 -4.501 0.485 1.865 1.00 0.00 C ATOM 371 C ARG A 25 -4.968 -0.864 1.337 1.00 0.00 C ATOM 372 O ARG A 25 -4.818 -1.858 2.038 1.00 0.00 O ATOM 373 CB ARG A 25 -5.686 1.283 2.433 1.00 0.00 C ATOM 374 CG ARG A 25 -5.808 1.090 3.949 1.00 0.00 C ATOM 375 CD ARG A 25 -7.038 1.818 4.514 1.00 0.00 C ATOM 376 NE ARG A 25 -6.994 3.282 4.301 1.00 0.00 N ATOM 377 CZ ARG A 25 -6.274 4.181 4.963 1.00 0.00 C ATOM 378 NH1 ARG A 25 -5.478 3.828 5.949 1.00 0.00 N ATOM 379 NH2 ARG A 25 -6.345 5.456 4.644 1.00 0.00 N ATOM 0 H ARG A 25 -4.277 2.137 0.613 1.00 0.00 H new ATOM 0 HA ARG A 25 -3.789 0.302 2.670 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.556 2.342 2.208 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.609 0.964 1.948 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.877 0.026 4.177 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.908 1.462 4.438 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -7.937 1.416 4.047 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.115 1.614 5.582 1.00 0.00 H new ATOM 0 HE ARG A 25 -7.588 3.645 3.556 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -5.405 2.847 6.219 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -4.934 4.535 6.444 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -6.955 5.759 3.885 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -5.790 6.142 5.156 1.00 0.00 H new ATOM 393 N HIS A 26 -5.491 -0.909 0.105 1.00 0.00 N ATOM 394 CA HIS A 26 -5.910 -2.140 -0.554 1.00 0.00 C ATOM 395 C HIS A 26 -4.795 -3.192 -0.549 1.00 0.00 C ATOM 396 O HIS A 26 -5.073 -4.333 -0.185 1.00 0.00 O ATOM 397 CB HIS A 26 -6.405 -1.873 -1.983 1.00 0.00 C ATOM 398 CG HIS A 26 -6.890 -3.127 -2.678 1.00 0.00 C ATOM 399 ND1 HIS A 26 -7.255 -4.306 -2.063 1.00 0.00 N ATOM 400 CD2 HIS A 26 -6.990 -3.326 -4.030 1.00 0.00 C ATOM 401 CE1 HIS A 26 -7.573 -5.192 -3.017 1.00 0.00 C ATOM 402 NE2 HIS A 26 -7.430 -4.639 -4.230 1.00 0.00 N ATOM 0 H HIS A 26 -5.635 -0.076 -0.465 1.00 0.00 H new ATOM 0 HA HIS A 26 -6.746 -2.541 0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -7.214 -1.144 -1.952 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -5.598 -1.429 -2.566 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -7.279 -4.474 -1.057 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -6.770 -2.602 -4.800 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -7.898 -6.206 -2.835 1.00 0.00 H new ATOM 410 N TYR A 27 -3.553 -2.813 -0.881 1.00 0.00 N ATOM 411 CA TYR A 27 -2.381 -3.688 -0.757 1.00 0.00 C ATOM 412 C TYR A 27 -2.306 -4.319 0.645 1.00 0.00 C ATOM 413 O TYR A 27 -2.334 -5.544 0.762 1.00 0.00 O ATOM 414 CB TYR A 27 -1.094 -2.932 -1.163 1.00 0.00 C ATOM 415 CG TYR A 27 0.082 -3.062 -0.203 1.00 0.00 C ATOM 416 CD1 TYR A 27 0.636 -4.327 0.076 1.00 0.00 C ATOM 417 CD2 TYR A 27 0.571 -1.927 0.473 1.00 0.00 C ATOM 418 CE1 TYR A 27 1.637 -4.459 1.055 1.00 0.00 C ATOM 419 CE2 TYR A 27 1.580 -2.049 1.447 1.00 0.00 C ATOM 420 CZ TYR A 27 2.103 -3.325 1.752 1.00 0.00 C ATOM 421 OH TYR A 27 3.035 -3.475 2.732 1.00 0.00 O ATOM 0 H TYR A 27 -3.333 -1.886 -1.245 1.00 0.00 H new ATOM 0 HA TYR A 27 -2.483 -4.521 -1.453 1.00 0.00 H new ATOM 0 HB2 TYR A 27 -0.779 -3.289 -2.144 1.00 0.00 H new ATOM 0 HB3 TYR A 27 -1.335 -1.875 -1.271 1.00 0.00 H new ATOM 0 HD1 TYR A 27 0.291 -5.197 -0.463 1.00 0.00 H new ATOM 0 HD2 TYR A 27 0.167 -0.952 0.241 1.00 0.00 H new ATOM 0 HE1 TYR A 27 2.050 -5.432 1.274 1.00 0.00 H new ATOM 0 HE2 TYR A 27 1.952 -1.173 1.958 1.00 0.00 H new ATOM 0 HH TYR A 27 3.252 -2.599 3.114 1.00 0.00 H new ATOM 431 N LEU A 28 -2.265 -3.499 1.704 1.00 0.00 N ATOM 432 CA LEU A 28 -2.255 -3.947 3.104 1.00 0.00 C ATOM 433 C LEU A 28 -3.507 -4.764 3.482 1.00 0.00 C ATOM 434 O LEU A 28 -3.447 -5.603 4.378 1.00 0.00 O ATOM 435 CB LEU A 28 -2.100 -2.713 4.013 1.00 0.00 C ATOM 436 CG LEU A 28 -0.622 -2.340 4.261 1.00 0.00 C ATOM 437 CD1 LEU A 28 -0.401 -0.823 4.182 1.00 0.00 C ATOM 438 CD2 LEU A 28 -0.147 -2.859 5.622 1.00 0.00 C ATOM 0 H LEU A 28 -2.237 -2.484 1.610 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.412 -4.624 3.242 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.614 -1.865 3.559 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.587 -2.907 4.969 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.036 -2.815 3.474 1.00 0.00 H new ATOM 0 HD11 LEU A 28 0.650 -0.599 4.362 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -0.684 -0.465 3.192 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -1.012 -0.327 4.936 1.00 0.00 H new ATOM 0 HD21 LEU A 28 0.897 -2.583 5.772 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.756 -2.419 6.412 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.243 -3.944 5.651 1.00 0.00 H new ATOM 450 N ASN A 29 -4.624 -4.565 2.780 1.00 0.00 N ATOM 451 CA ASN A 29 -5.842 -5.361 2.904 1.00 0.00 C ATOM 452 C ASN A 29 -5.714 -6.747 2.238 1.00 0.00 C ATOM 453 O ASN A 29 -6.284 -7.716 2.748 1.00 0.00 O ATOM 454 CB ASN A 29 -7.013 -4.555 2.306 1.00 0.00 C ATOM 455 CG ASN A 29 -8.220 -4.511 3.223 1.00 0.00 C ATOM 456 OD1 ASN A 29 -8.560 -3.477 3.779 1.00 0.00 O ATOM 457 ND2 ASN A 29 -8.902 -5.625 3.384 1.00 0.00 N ATOM 0 H ASN A 29 -4.706 -3.821 2.088 1.00 0.00 H new ATOM 0 HA ASN A 29 -6.026 -5.559 3.960 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -6.681 -3.538 2.100 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -7.302 -4.995 1.352 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -9.729 -5.635 3.981 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -8.603 -6.479 2.912 1.00 0.00 H new ATOM 464 N LEU A 30 -4.964 -6.840 1.125 1.00 0.00 N ATOM 465 CA LEU A 30 -4.649 -8.065 0.373 1.00 0.00 C ATOM 466 C LEU A 30 -3.457 -8.842 0.964 1.00 0.00 C ATOM 467 O LEU A 30 -3.287 -10.027 0.682 1.00 0.00 O ATOM 468 CB LEU A 30 -4.381 -7.708 -1.112 1.00 0.00 C ATOM 469 CG LEU A 30 -5.360 -8.385 -2.089 1.00 0.00 C ATOM 470 CD1 LEU A 30 -5.189 -7.856 -3.522 1.00 0.00 C ATOM 471 CD2 LEU A 30 -5.224 -9.913 -2.088 1.00 0.00 C ATOM 0 H LEU A 30 -4.538 -6.015 0.704 1.00 0.00 H new ATOM 0 HA LEU A 30 -5.514 -8.724 0.447 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.445 -6.627 -1.236 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -3.363 -7.998 -1.370 1.00 0.00 H new ATOM 0 HG LEU A 30 -6.359 -8.131 -1.734 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -5.897 -8.358 -4.182 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -5.376 -6.782 -3.538 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -4.173 -8.053 -3.864 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -5.936 -10.342 -2.793 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -4.211 -10.188 -2.382 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -5.428 -10.296 -1.088 1.00 0.00 H new ATOM 483 N VAL A 31 -2.665 -8.201 1.833 1.00 0.00 N ATOM 484 CA VAL A 31 -1.613 -8.835 2.644 1.00 0.00 C ATOM 485 C VAL A 31 -2.169 -9.943 3.546 1.00 0.00 C ATOM 486 O VAL A 31 -1.450 -10.888 3.867 1.00 0.00 O ATOM 487 CB VAL A 31 -0.844 -7.753 3.438 1.00 0.00 C ATOM 488 CG1 VAL A 31 -0.177 -8.221 4.737 1.00 0.00 C ATOM 489 CG2 VAL A 31 0.235 -7.143 2.539 1.00 0.00 C ATOM 0 H VAL A 31 -2.739 -7.197 1.997 1.00 0.00 H new ATOM 0 HA VAL A 31 -0.909 -9.330 1.975 1.00 0.00 H new ATOM 0 HB VAL A 31 -1.606 -7.034 3.738 1.00 0.00 H new ATOM 0 HG11 VAL A 31 0.332 -7.380 5.208 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -0.936 -8.612 5.415 1.00 0.00 H new ATOM 0 HG13 VAL A 31 0.547 -9.004 4.512 1.00 0.00 H new ATOM 0 HG21 VAL A 31 0.781 -6.379 3.093 1.00 0.00 H new ATOM 0 HG22 VAL A 31 0.926 -7.923 2.219 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -0.233 -6.692 1.664 1.00 0.00 H new ATOM 499 N THR A 32 -3.471 -9.913 3.862 1.00 0.00 N ATOM 500 CA THR A 32 -4.191 -10.910 4.673 1.00 0.00 C ATOM 501 C THR A 32 -4.374 -12.276 3.982 1.00 0.00 C ATOM 502 O THR A 32 -5.171 -13.105 4.426 1.00 0.00 O ATOM 503 CB THR A 32 -5.531 -10.332 5.174 1.00 0.00 C ATOM 504 OG1 THR A 32 -6.431 -10.076 4.116 1.00 0.00 O ATOM 505 CG2 THR A 32 -5.312 -9.040 5.971 1.00 0.00 C ATOM 0 H THR A 32 -4.081 -9.159 3.546 1.00 0.00 H new ATOM 0 HA THR A 32 -3.555 -11.121 5.533 1.00 0.00 H new ATOM 0 HB THR A 32 -5.969 -11.091 5.822 1.00 0.00 H new ATOM 0 HG1 THR A 32 -6.277 -9.173 3.767 1.00 0.00 H new ATOM 0 HG21 THR A 32 -6.273 -8.655 6.311 1.00 0.00 H new ATOM 0 HG22 THR A 32 -4.678 -9.247 6.833 1.00 0.00 H new ATOM 0 HG23 THR A 32 -4.829 -8.298 5.335 1.00 0.00 H new ATOM 513 N ARG A 33 -3.597 -12.531 2.919 1.00 0.00 N ATOM 514 CA ARG A 33 -3.623 -13.731 2.078 1.00 0.00 C ATOM 515 C ARG A 33 -2.238 -14.285 1.714 1.00 0.00 C ATOM 516 O ARG A 33 -2.138 -15.064 0.774 1.00 0.00 O ATOM 517 CB ARG A 33 -4.475 -13.432 0.823 1.00 0.00 C ATOM 518 CG ARG A 33 -5.592 -14.474 0.632 1.00 0.00 C ATOM 519 CD ARG A 33 -6.968 -13.797 0.594 1.00 0.00 C ATOM 520 NE ARG A 33 -8.046 -14.760 0.872 1.00 0.00 N ATOM 521 CZ ARG A 33 -8.588 -15.626 0.027 1.00 0.00 C ATOM 522 NH1 ARG A 33 -8.227 -15.683 -1.234 1.00 0.00 N ATOM 523 NH2 ARG A 33 -9.511 -16.461 0.439 1.00 0.00 N ATOM 0 H ARG A 33 -2.892 -11.863 2.607 1.00 0.00 H new ATOM 0 HA ARG A 33 -4.076 -14.532 2.662 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -4.915 -12.439 0.910 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -3.833 -13.420 -0.058 1.00 0.00 H new ATOM 0 HG2 ARG A 33 -5.427 -15.025 -0.294 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -5.561 -15.200 1.445 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -6.999 -12.991 1.327 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -7.126 -13.344 -0.385 1.00 0.00 H new ATOM 0 HE ARG A 33 -8.418 -14.761 1.822 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -7.510 -15.050 -1.588 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -8.663 -16.361 -1.859 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -9.815 -16.446 1.413 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -9.926 -17.126 -0.214 1.00 0.00 H new ATOM 537 N GLN A 34 -1.177 -13.875 2.427 1.00 0.00 N ATOM 538 CA GLN A 34 0.223 -14.254 2.164 1.00 0.00 C ATOM 539 C GLN A 34 0.583 -14.157 0.668 1.00 0.00 C ATOM 540 O GLN A 34 0.806 -15.151 -0.025 1.00 0.00 O ATOM 541 CB GLN A 34 0.523 -15.637 2.779 1.00 0.00 C ATOM 542 CG GLN A 34 2.004 -16.059 2.699 1.00 0.00 C ATOM 543 CD GLN A 34 2.914 -15.198 3.569 1.00 0.00 C ATOM 544 OE1 GLN A 34 3.042 -15.396 4.766 1.00 0.00 O ATOM 545 NE2 GLN A 34 3.594 -14.216 3.004 1.00 0.00 N ATOM 0 H GLN A 34 -1.271 -13.251 3.228 1.00 0.00 H new ATOM 0 HA GLN A 34 0.876 -13.533 2.656 1.00 0.00 H new ATOM 0 HB2 GLN A 34 0.215 -15.631 3.825 1.00 0.00 H new ATOM 0 HB3 GLN A 34 -0.084 -16.387 2.272 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.097 -17.101 3.005 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.338 -16.000 1.663 1.00 0.00 H new ATOM 0 HE21 GLN A 34 3.498 -14.038 2.004 1.00 0.00 H new ATOM 0 HE22 GLN A 34 4.215 -13.636 3.568 1.00 0.00 H new ATOM 554 N ARG A 35 0.658 -12.923 0.159 1.00 0.00 N ATOM 555 CA ARG A 35 0.998 -12.659 -1.241 1.00 0.00 C ATOM 556 C ARG A 35 2.506 -12.445 -1.416 1.00 0.00 C ATOM 557 O ARG A 35 3.193 -11.915 -0.542 1.00 0.00 O ATOM 558 CB ARG A 35 0.139 -11.489 -1.759 1.00 0.00 C ATOM 559 CG ARG A 35 -1.008 -11.958 -2.667 1.00 0.00 C ATOM 560 CD ARG A 35 -0.550 -12.015 -4.134 1.00 0.00 C ATOM 561 NE ARG A 35 -1.558 -12.660 -4.995 1.00 0.00 N ATOM 562 CZ ARG A 35 -1.638 -13.952 -5.302 1.00 0.00 C ATOM 563 NH1 ARG A 35 -0.786 -14.830 -4.823 1.00 0.00 N ATOM 564 NH2 ARG A 35 -2.585 -14.389 -6.098 1.00 0.00 N ATOM 0 H ARG A 35 0.485 -12.080 0.707 1.00 0.00 H new ATOM 0 HA ARG A 35 0.763 -13.529 -1.853 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -0.274 -10.942 -0.911 1.00 0.00 H new ATOM 0 HB3 ARG A 35 0.772 -10.793 -2.309 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -1.351 -12.943 -2.349 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.855 -11.279 -2.571 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.356 -11.005 -4.494 1.00 0.00 H new ATOM 0 HD3 ARG A 35 0.390 -12.563 -4.201 1.00 0.00 H new ATOM 0 HE ARG A 35 -2.270 -12.051 -5.398 1.00 0.00 H new ATOM 0 HH11 ARG A 35 -0.039 -14.527 -4.198 1.00 0.00 H new ATOM 0 HH12 ARG A 35 -0.872 -15.814 -5.076 1.00 0.00 H new ATOM 0 HH21 ARG A 35 -3.266 -13.737 -6.486 1.00 0.00 H new ATOM 0 HH22 ARG A 35 -2.640 -15.381 -6.329 1.00 0.00 H new ATOM 578 N TYR A 36 3.009 -12.867 -2.576 1.00 0.00 N ATOM 579 CA TYR A 36 4.418 -12.842 -2.952 1.00 0.00 C ATOM 580 C TYR A 36 4.525 -12.634 -4.467 1.00 0.00 C ATOM 581 O TYR A 36 3.989 -13.401 -5.254 1.00 0.00 O ATOM 582 CB TYR A 36 5.070 -14.160 -2.501 1.00 0.00 C ATOM 583 CG TYR A 36 6.479 -14.379 -3.018 1.00 0.00 C ATOM 584 CD1 TYR A 36 7.483 -13.434 -2.740 1.00 0.00 C ATOM 585 CD2 TYR A 36 6.786 -15.521 -3.786 1.00 0.00 C ATOM 586 CE1 TYR A 36 8.791 -13.628 -3.220 1.00 0.00 C ATOM 587 CE2 TYR A 36 8.094 -15.726 -4.263 1.00 0.00 C ATOM 588 CZ TYR A 36 9.103 -14.779 -3.973 1.00 0.00 C ATOM 589 OH TYR A 36 10.381 -14.967 -4.400 1.00 0.00 O ATOM 0 H TYR A 36 2.416 -13.253 -3.311 1.00 0.00 H new ATOM 0 HA TYR A 36 4.944 -12.020 -2.465 1.00 0.00 H new ATOM 0 HB2 TYR A 36 5.089 -14.186 -1.411 1.00 0.00 H new ATOM 0 HB3 TYR A 36 4.444 -14.990 -2.829 1.00 0.00 H new ATOM 0 HD1 TYR A 36 7.249 -12.556 -2.156 1.00 0.00 H new ATOM 0 HD2 TYR A 36 6.013 -16.242 -4.009 1.00 0.00 H new ATOM 0 HE1 TYR A 36 9.557 -12.895 -3.012 1.00 0.00 H new ATOM 0 HE2 TYR A 36 8.326 -16.603 -4.848 1.00 0.00 H new ATOM 0 HH TYR A 36 10.437 -15.805 -4.905 1.00 0.00 H new HETATM 599 N NH2 A 37 5.165 -11.562 -4.911 1.00 0.00 N TER 602 NH2 A 37