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+ -125:sc= 0.765 (180deg=0.0129) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -121:sc= -0.284 (180deg=-2.39!) 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 -55:sc= 0.561 USER MOD Single : A 26 HIS : no HE2:sc= 0.166 K(o=0.17,f=-0.96) 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 40:sc= 0.656 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=-0.021) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 13.918 -9.770 -13.279 1.00 0.00 N ATOM 2 CA TYR A 1 13.921 -8.695 -12.266 1.00 0.00 C ATOM 3 C TYR A 1 12.651 -8.718 -11.462 1.00 0.00 C ATOM 4 O TYR A 1 11.652 -9.261 -11.926 1.00 0.00 O ATOM 5 CB TYR A 1 14.186 -7.318 -12.904 1.00 0.00 C ATOM 6 CG TYR A 1 13.372 -7.034 -14.150 1.00 0.00 C ATOM 7 CD1 TYR A 1 12.087 -6.475 -14.037 1.00 0.00 C ATOM 8 CD2 TYR A 1 13.898 -7.331 -15.420 1.00 0.00 C ATOM 9 CE1 TYR A 1 11.321 -6.200 -15.188 1.00 0.00 C ATOM 10 CE2 TYR A 1 13.136 -7.068 -16.572 1.00 0.00 C ATOM 11 CZ TYR A 1 11.856 -6.488 -16.463 1.00 0.00 C ATOM 12 OH TYR A 1 11.175 -6.174 -17.598 1.00 0.00 O ATOM 0 H1 TYR A 1 14.769 -10.357 -13.165 1.00 0.00 H new ATOM 0 H2 TYR A 1 13.071 -10.361 -13.156 1.00 0.00 H new ATOM 0 H3 TYR A 1 13.912 -9.350 -14.231 1.00 0.00 H new ATOM 0 HA TYR A 1 14.745 -8.879 -11.576 1.00 0.00 H new ATOM 0 HB2 TYR A 1 13.978 -6.544 -12.166 1.00 0.00 H new ATOM 0 HB3 TYR A 1 15.245 -7.245 -13.153 1.00 0.00 H new ATOM 0 HD1 TYR A 1 11.683 -6.254 -13.060 1.00 0.00 H new ATOM 0 HD2 TYR A 1 14.885 -7.760 -15.510 1.00 0.00 H new ATOM 0 HE1 TYR A 1 10.333 -5.773 -15.096 1.00 0.00 H new ATOM 0 HE2 TYR A 1 13.534 -7.312 -17.546 1.00 0.00 H new ATOM 0 HH TYR A 1 11.699 -6.446 -18.380 1.00 0.00 H new ATOM 24 N PRO A 2 12.718 -8.190 -10.229 1.00 0.00 N ATOM 25 CA PRO A 2 11.648 -8.325 -9.284 1.00 0.00 C ATOM 26 C PRO A 2 10.548 -7.328 -9.624 1.00 0.00 C ATOM 27 O PRO A 2 9.405 -7.495 -9.226 1.00 0.00 O ATOM 28 CB PRO A 2 12.234 -8.020 -7.900 1.00 0.00 C ATOM 29 CG PRO A 2 13.387 -7.069 -8.213 1.00 0.00 C ATOM 30 CD PRO A 2 13.833 -7.520 -9.600 1.00 0.00 C ATOM 0 HA PRO A 2 11.219 -9.327 -9.305 1.00 0.00 H new ATOM 0 HB2 PRO A 2 11.497 -7.557 -7.243 1.00 0.00 H new ATOM 0 HB3 PRO A 2 12.582 -8.925 -7.401 1.00 0.00 H new ATOM 0 HG2 PRO A 2 13.064 -6.028 -8.211 1.00 0.00 H new ATOM 0 HG3 PRO A 2 14.191 -7.155 -7.482 1.00 0.00 H new ATOM 0 HD2 PRO A 2 14.149 -6.664 -10.196 1.00 0.00 H new ATOM 0 HD3 PRO A 2 14.689 -8.191 -9.526 1.00 0.00 H new ATOM 38 N ALA A 3 10.910 -6.274 -10.367 1.00 0.00 N ATOM 39 CA ALA A 3 10.017 -5.237 -10.837 1.00 0.00 C ATOM 40 C ALA A 3 9.292 -4.503 -9.689 1.00 0.00 C ATOM 41 O ALA A 3 8.257 -3.864 -9.882 1.00 0.00 O ATOM 42 CB ALA A 3 9.100 -5.882 -11.882 1.00 0.00 C ATOM 0 H ALA A 3 11.875 -6.126 -10.663 1.00 0.00 H new ATOM 0 HA ALA A 3 10.570 -4.426 -11.311 1.00 0.00 H new ATOM 0 HB1 ALA A 3 8.406 -5.135 -12.267 1.00 0.00 H new ATOM 0 HB2 ALA A 3 9.702 -6.275 -12.702 1.00 0.00 H new ATOM 0 HB3 ALA A 3 8.539 -6.696 -11.422 1.00 0.00 H new ATOM 48 N LYS A 4 9.851 -4.611 -8.477 1.00 0.00 N ATOM 49 CA LYS A 4 9.321 -4.047 -7.248 1.00 0.00 C ATOM 50 C LYS A 4 9.759 -2.581 -7.125 1.00 0.00 C ATOM 51 O LYS A 4 10.927 -2.281 -7.385 1.00 0.00 O ATOM 52 CB LYS A 4 9.807 -4.892 -6.059 1.00 0.00 C ATOM 53 CG LYS A 4 8.709 -5.066 -5.003 1.00 0.00 C ATOM 54 CD LYS A 4 9.079 -6.148 -3.983 1.00 0.00 C ATOM 55 CE LYS A 4 10.370 -5.862 -3.204 1.00 0.00 C ATOM 56 NZ LYS A 4 10.346 -4.552 -2.505 1.00 0.00 N ATOM 0 H LYS A 4 10.724 -5.118 -8.329 1.00 0.00 H new ATOM 0 HA LYS A 4 8.231 -4.066 -7.256 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.128 -5.871 -6.415 1.00 0.00 H new ATOM 0 HB3 LYS A 4 10.677 -4.416 -5.605 1.00 0.00 H new ATOM 0 HG2 LYS A 4 8.545 -4.120 -4.488 1.00 0.00 H new ATOM 0 HG3 LYS A 4 7.771 -5.330 -5.492 1.00 0.00 H new ATOM 0 HD2 LYS A 4 8.258 -6.260 -3.275 1.00 0.00 H new ATOM 0 HD3 LYS A 4 9.185 -7.100 -4.502 1.00 0.00 H new ATOM 0 HE2 LYS A 4 10.531 -6.655 -2.473 1.00 0.00 H new ATOM 0 HE3 LYS A 4 11.216 -5.886 -3.891 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 11.134 -3.963 -2.844 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.445 -4.071 -2.700 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.443 -4.703 -1.481 1.00 0.00 H new ATOM 70 N PRO A 5 8.856 -1.674 -6.717 1.00 0.00 N ATOM 71 CA PRO A 5 9.139 -0.259 -6.591 1.00 0.00 C ATOM 72 C PRO A 5 10.113 -0.077 -5.451 1.00 0.00 C ATOM 73 O PRO A 5 10.031 -0.771 -4.431 1.00 0.00 O ATOM 74 CB PRO A 5 7.809 0.439 -6.301 1.00 0.00 C ATOM 75 CG PRO A 5 6.947 -0.665 -5.713 1.00 0.00 C ATOM 76 CD PRO A 5 7.489 -1.929 -6.356 1.00 0.00 C ATOM 0 HA PRO A 5 9.581 0.162 -7.494 1.00 0.00 H new ATOM 0 HB2 PRO A 5 7.934 1.266 -5.601 1.00 0.00 H new ATOM 0 HB3 PRO A 5 7.367 0.853 -7.208 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.030 -0.702 -4.627 1.00 0.00 H new ATOM 0 HG3 PRO A 5 5.893 -0.517 -5.947 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.425 -2.769 -5.665 1.00 0.00 H new ATOM 0 HD3 PRO A 5 6.903 -2.194 -7.236 1.00 0.00 H new ATOM 84 N GLU A 6 11.037 0.857 -5.639 1.00 0.00 N ATOM 85 CA GLU A 6 11.956 1.160 -4.567 1.00 0.00 C ATOM 86 C GLU A 6 11.254 1.895 -3.414 1.00 0.00 C ATOM 87 O GLU A 6 10.179 2.476 -3.594 1.00 0.00 O ATOM 88 CB GLU A 6 13.139 1.990 -5.095 1.00 0.00 C ATOM 89 CG GLU A 6 14.197 1.124 -5.786 1.00 0.00 C ATOM 90 CD GLU A 6 15.419 1.965 -6.159 1.00 0.00 C ATOM 91 OE1 GLU A 6 15.401 2.537 -7.276 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.345 2.004 -5.318 1.00 0.00 O ATOM 0 H GLU A 6 11.163 1.397 -6.495 1.00 0.00 H new ATOM 0 HA GLU A 6 12.335 0.216 -4.175 1.00 0.00 H new ATOM 0 HB2 GLU A 6 12.770 2.738 -5.797 1.00 0.00 H new ATOM 0 HB3 GLU A 6 13.599 2.530 -4.267 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.496 0.310 -5.126 1.00 0.00 H new ATOM 0 HG3 GLU A 6 13.774 0.669 -6.682 1.00 0.00 H new ATOM 99 N ALA A 7 11.875 1.880 -2.230 1.00 0.00 N ATOM 100 CA ALA A 7 11.351 2.549 -1.041 1.00 0.00 C ATOM 101 C ALA A 7 11.105 4.029 -1.257 1.00 0.00 C ATOM 102 O ALA A 7 11.866 4.680 -1.984 1.00 0.00 O ATOM 103 CB ALA A 7 12.301 2.298 0.140 1.00 0.00 C ATOM 0 H ALA A 7 12.761 1.400 -2.072 1.00 0.00 H new ATOM 0 HA ALA A 7 10.373 2.123 -0.816 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.915 2.795 1.030 1.00 0.00 H new ATOM 0 HB2 ALA A 7 12.375 1.227 0.326 1.00 0.00 H new ATOM 0 HB3 ALA A 7 13.288 2.694 -0.097 1.00 0.00 H new ATOM 109 N PRO A 8 10.028 4.564 -0.647 1.00 0.00 N ATOM 110 CA PRO A 8 9.634 5.904 -0.941 1.00 0.00 C ATOM 111 C PRO A 8 10.636 6.884 -0.332 1.00 0.00 C ATOM 112 O PRO A 8 11.464 6.516 0.499 1.00 0.00 O ATOM 113 CB PRO A 8 8.235 6.097 -0.348 1.00 0.00 C ATOM 114 CG PRO A 8 8.267 5.142 0.830 1.00 0.00 C ATOM 115 CD PRO A 8 9.017 3.978 0.217 1.00 0.00 C ATOM 0 HA PRO A 8 9.614 6.090 -2.015 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.061 7.127 -0.036 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.450 5.843 -1.060 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.786 5.563 1.691 1.00 0.00 H new ATOM 0 HG3 PRO A 8 7.268 4.862 1.165 1.00 0.00 H new ATOM 0 HD2 PRO A 8 9.474 3.359 0.989 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.344 3.335 -0.350 1.00 0.00 H new ATOM 123 N GLY A 9 10.523 8.159 -0.695 1.00 0.00 N ATOM 124 CA GLY A 9 11.332 9.185 -0.053 1.00 0.00 C ATOM 125 C GLY A 9 10.994 9.316 1.436 1.00 0.00 C ATOM 126 O GLY A 9 9.824 9.402 1.803 1.00 0.00 O ATOM 0 H GLY A 9 9.890 8.500 -1.418 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.388 8.942 -0.167 1.00 0.00 H new ATOM 0 HA3 GLY A 9 11.170 10.142 -0.550 1.00 0.00 H new ATOM 130 N GLU A 10 12.008 9.435 2.298 1.00 0.00 N ATOM 131 CA GLU A 10 11.803 9.735 3.727 1.00 0.00 C ATOM 132 C GLU A 10 11.059 11.061 3.970 1.00 0.00 C ATOM 133 O GLU A 10 10.436 11.228 5.016 1.00 0.00 O ATOM 134 CB GLU A 10 13.153 9.772 4.461 1.00 0.00 C ATOM 135 CG GLU A 10 13.638 8.384 4.899 1.00 0.00 C ATOM 136 CD GLU A 10 14.063 7.517 3.714 1.00 0.00 C ATOM 137 OE1 GLU A 10 15.061 7.897 3.062 1.00 0.00 O ATOM 138 OE2 GLU A 10 13.369 6.511 3.456 1.00 0.00 O ATOM 0 H GLU A 10 12.987 9.328 2.033 1.00 0.00 H new ATOM 0 HA GLU A 10 11.176 8.934 4.119 1.00 0.00 H new ATOM 0 HB2 GLU A 10 13.902 10.223 3.810 1.00 0.00 H new ATOM 0 HB3 GLU A 10 13.065 10.413 5.338 1.00 0.00 H new ATOM 0 HG2 GLU A 10 14.478 8.495 5.585 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.842 7.880 5.448 1.00 0.00 H new ATOM 145 N ASP A 11 11.085 11.972 2.990 1.00 0.00 N ATOM 146 CA ASP A 11 10.340 13.234 2.983 1.00 0.00 C ATOM 147 C ASP A 11 9.163 13.195 1.969 1.00 0.00 C ATOM 148 O ASP A 11 8.679 14.241 1.544 1.00 0.00 O ATOM 149 CB ASP A 11 11.339 14.401 2.798 1.00 0.00 C ATOM 150 CG ASP A 11 10.877 15.718 3.463 1.00 0.00 C ATOM 151 OD1 ASP A 11 10.444 15.690 4.649 1.00 0.00 O ATOM 152 OD2 ASP A 11 11.015 16.764 2.793 1.00 0.00 O ATOM 0 H ASP A 11 11.647 11.844 2.149 1.00 0.00 H new ATOM 0 HA ASP A 11 9.845 13.399 3.940 1.00 0.00 H new ATOM 0 HB2 ASP A 11 12.304 14.112 3.214 1.00 0.00 H new ATOM 0 HB3 ASP A 11 11.490 14.574 1.733 1.00 0.00 H new ATOM 157 N ALA A 12 8.701 11.992 1.562 1.00 0.00 N ATOM 158 CA ALA A 12 7.528 11.773 0.698 1.00 0.00 C ATOM 159 C ALA A 12 6.201 12.005 1.460 1.00 0.00 C ATOM 160 O ALA A 12 6.111 11.784 2.670 1.00 0.00 O ATOM 161 CB ALA A 12 7.580 10.352 0.042 1.00 0.00 C ATOM 0 H ALA A 12 9.152 11.120 1.837 1.00 0.00 H new ATOM 0 HA ALA A 12 7.562 12.512 -0.103 1.00 0.00 H new ATOM 0 HB1 ALA A 12 6.704 10.212 -0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 12 8.483 10.263 -0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.589 9.591 0.822 1.00 0.00 H new ATOM 167 N SER A 13 5.141 12.416 0.746 1.00 0.00 N ATOM 168 CA SER A 13 3.784 12.570 1.306 1.00 0.00 C ATOM 169 C SER A 13 3.075 11.286 1.702 1.00 0.00 C ATOM 170 O SER A 13 3.273 10.242 1.096 1.00 0.00 O ATOM 171 CB SER A 13 2.873 13.317 0.316 1.00 0.00 C ATOM 172 OG SER A 13 3.164 14.697 0.250 1.00 0.00 O ATOM 0 H SER A 13 5.200 12.653 -0.244 1.00 0.00 H new ATOM 0 HA SER A 13 3.952 13.130 2.226 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.982 12.878 -0.676 1.00 0.00 H new ATOM 0 HB3 SER A 13 1.833 13.182 0.612 1.00 0.00 H new ATOM 0 HG SER A 13 2.562 15.128 -0.392 1.00 0.00 H new ATOM 178 N PRO A 14 2.177 11.359 2.702 1.00 0.00 N ATOM 179 CA PRO A 14 1.703 10.199 3.415 1.00 0.00 C ATOM 180 C PRO A 14 0.783 9.323 2.577 1.00 0.00 C ATOM 181 O PRO A 14 0.739 8.105 2.713 1.00 0.00 O ATOM 182 CB PRO A 14 0.932 10.694 4.661 1.00 0.00 C ATOM 183 CG PRO A 14 0.706 12.159 4.329 1.00 0.00 C ATOM 184 CD PRO A 14 2.067 12.377 3.689 1.00 0.00 C ATOM 0 HA PRO A 14 2.565 9.588 3.682 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -0.007 10.157 4.800 1.00 0.00 H new ATOM 0 HB3 PRO A 14 1.510 10.567 5.576 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -0.128 12.328 3.648 1.00 0.00 H new ATOM 0 HG3 PRO A 14 0.532 12.783 5.206 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.139 13.369 3.243 1.00 0.00 H new ATOM 0 HD3 PRO A 14 2.867 12.300 4.426 1.00 0.00 H new ATOM 192 N GLU A 15 0.037 9.963 1.685 1.00 0.00 N ATOM 193 CA GLU A 15 -0.782 9.262 0.714 1.00 0.00 C ATOM 194 C GLU A 15 0.088 8.395 -0.231 1.00 0.00 C ATOM 195 O GLU A 15 -0.325 7.302 -0.619 1.00 0.00 O ATOM 196 CB GLU A 15 -1.606 10.315 -0.039 1.00 0.00 C ATOM 197 CG GLU A 15 -2.959 9.766 -0.502 1.00 0.00 C ATOM 198 CD GLU A 15 -4.034 9.885 0.595 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.085 8.988 1.466 1.00 0.00 O ATOM 200 OE2 GLU A 15 -4.800 10.878 0.567 1.00 0.00 O ATOM 0 H GLU A 15 -0.015 10.979 1.617 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.457 8.563 1.208 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.767 11.178 0.607 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.042 10.665 -0.904 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.285 10.307 -1.390 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -2.847 8.720 -0.789 1.00 0.00 H new ATOM 207 N GLU A 16 1.327 8.824 -0.540 1.00 0.00 N ATOM 208 CA GLU A 16 2.295 8.057 -1.346 1.00 0.00 C ATOM 209 C GLU A 16 2.710 6.766 -0.627 1.00 0.00 C ATOM 210 O GLU A 16 2.758 5.686 -1.220 1.00 0.00 O ATOM 211 CB GLU A 16 3.544 8.918 -1.640 1.00 0.00 C ATOM 212 CG GLU A 16 4.522 8.313 -2.653 1.00 0.00 C ATOM 213 CD GLU A 16 3.914 8.214 -4.062 1.00 0.00 C ATOM 214 OE1 GLU A 16 3.202 7.217 -4.321 1.00 0.00 O ATOM 215 OE2 GLU A 16 4.143 9.144 -4.871 1.00 0.00 O ATOM 0 H GLU A 16 1.688 9.727 -0.232 1.00 0.00 H new ATOM 0 HA GLU A 16 1.814 7.788 -2.286 1.00 0.00 H new ATOM 0 HB2 GLU A 16 3.218 9.891 -2.008 1.00 0.00 H new ATOM 0 HB3 GLU A 16 4.075 9.093 -0.704 1.00 0.00 H new ATOM 0 HG2 GLU A 16 5.425 8.922 -2.691 1.00 0.00 H new ATOM 0 HG3 GLU A 16 4.821 7.320 -2.318 1.00 0.00 H new ATOM 222 N LEU A 17 2.961 6.889 0.683 1.00 0.00 N ATOM 223 CA LEU A 17 3.304 5.804 1.590 1.00 0.00 C ATOM 224 C LEU A 17 2.301 4.635 1.447 1.00 0.00 C ATOM 225 O LEU A 17 2.714 3.486 1.278 1.00 0.00 O ATOM 226 CB LEU A 17 3.422 6.395 3.028 1.00 0.00 C ATOM 227 CG LEU A 17 4.804 6.876 3.485 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.925 5.851 3.325 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.168 8.161 2.746 1.00 0.00 C ATOM 0 H LEU A 17 2.927 7.793 1.154 1.00 0.00 H new ATOM 0 HA LEU A 17 4.270 5.363 1.343 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.732 7.235 3.104 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.080 5.637 3.732 1.00 0.00 H new ATOM 0 HG LEU A 17 4.718 7.049 4.558 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.864 6.281 3.674 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.692 4.963 3.912 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.020 5.577 2.274 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.151 8.502 3.072 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.187 7.971 1.673 1.00 0.00 H new ATOM 0 HD23 LEU A 17 4.426 8.929 2.965 1.00 0.00 H new ATOM 241 N SER A 18 0.994 4.931 1.431 1.00 0.00 N ATOM 242 CA SER A 18 -0.089 3.959 1.209 1.00 0.00 C ATOM 243 C SER A 18 0.052 3.184 -0.110 1.00 0.00 C ATOM 244 O SER A 18 0.098 1.948 -0.097 1.00 0.00 O ATOM 245 CB SER A 18 -1.443 4.675 1.245 1.00 0.00 C ATOM 246 OG SER A 18 -2.480 3.720 1.222 1.00 0.00 O ATOM 0 H SER A 18 0.650 5.880 1.576 1.00 0.00 H new ATOM 0 HA SER A 18 -0.023 3.226 2.013 1.00 0.00 H new ATOM 0 HB2 SER A 18 -1.519 5.288 2.143 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.534 5.347 0.392 1.00 0.00 H new ATOM 0 HG SER A 18 -3.346 4.177 1.247 1.00 0.00 H new ATOM 252 N ARG A 19 0.162 3.902 -1.241 1.00 0.00 N ATOM 253 CA ARG A 19 0.330 3.319 -2.582 1.00 0.00 C ATOM 254 C ARG A 19 1.523 2.361 -2.623 1.00 0.00 C ATOM 255 O ARG A 19 1.386 1.234 -3.103 1.00 0.00 O ATOM 256 CB ARG A 19 0.462 4.449 -3.622 1.00 0.00 C ATOM 257 CG ARG A 19 0.322 3.941 -5.066 1.00 0.00 C ATOM 258 CD ARG A 19 0.485 5.102 -6.057 1.00 0.00 C ATOM 259 NE ARG A 19 0.431 4.652 -7.466 1.00 0.00 N ATOM 260 CZ ARG A 19 0.373 5.437 -8.539 1.00 0.00 C ATOM 261 NH1 ARG A 19 0.290 6.742 -8.425 1.00 0.00 N ATOM 262 NH2 ARG A 19 0.398 4.931 -9.752 1.00 0.00 N ATOM 0 H ARG A 19 0.136 4.922 -1.248 1.00 0.00 H new ATOM 0 HA ARG A 19 -0.552 2.728 -2.828 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.300 5.205 -3.431 1.00 0.00 H new ATOM 0 HB3 ARG A 19 1.430 4.935 -3.504 1.00 0.00 H new ATOM 0 HG2 ARG A 19 1.073 3.176 -5.264 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -0.653 3.473 -5.201 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -0.300 5.838 -5.883 1.00 0.00 H new ATOM 0 HD3 ARG A 19 1.436 5.602 -5.874 1.00 0.00 H new ATOM 0 HE ARG A 19 0.439 3.645 -7.630 1.00 0.00 H new ATOM 0 HH11 ARG A 19 0.269 7.173 -7.501 1.00 0.00 H new ATOM 0 HH12 ARG A 19 0.247 7.325 -9.261 1.00 0.00 H new ATOM 0 HH21 ARG A 19 0.463 3.921 -9.882 1.00 0.00 H new ATOM 0 HH22 ARG A 19 0.353 5.548 -10.563 1.00 0.00 H new ATOM 276 N TYR A 20 2.668 2.792 -2.078 1.00 0.00 N ATOM 277 CA TYR A 20 3.871 1.969 -1.942 1.00 0.00 C ATOM 278 C TYR A 20 3.628 0.694 -1.115 1.00 0.00 C ATOM 279 O TYR A 20 3.946 -0.410 -1.560 1.00 0.00 O ATOM 280 CB TYR A 20 5.006 2.809 -1.333 1.00 0.00 C ATOM 281 CG TYR A 20 6.231 1.968 -1.030 1.00 0.00 C ATOM 282 CD1 TYR A 20 7.112 1.616 -2.069 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.443 1.470 0.272 1.00 0.00 C ATOM 284 CE1 TYR A 20 8.193 0.755 -1.812 1.00 0.00 C ATOM 285 CE2 TYR A 20 7.530 0.616 0.535 1.00 0.00 C ATOM 286 CZ TYR A 20 8.402 0.246 -0.514 1.00 0.00 C ATOM 287 OH TYR A 20 9.439 -0.605 -0.279 1.00 0.00 O ATOM 0 H TYR A 20 2.784 3.738 -1.714 1.00 0.00 H new ATOM 0 HA TYR A 20 4.158 1.637 -2.940 1.00 0.00 H new ATOM 0 HB2 TYR A 20 5.276 3.609 -2.023 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.655 3.283 -0.416 1.00 0.00 H new ATOM 0 HD1 TYR A 20 6.958 2.007 -3.064 1.00 0.00 H new ATOM 0 HD2 TYR A 20 5.769 1.745 1.070 1.00 0.00 H new ATOM 0 HE1 TYR A 20 8.866 0.482 -2.612 1.00 0.00 H new ATOM 0 HE2 TYR A 20 7.697 0.244 1.535 1.00 0.00 H new ATOM 0 HH TYR A 20 9.443 -0.862 0.667 1.00 0.00 H new ATOM 297 N TYR A 21 3.062 0.815 0.090 1.00 0.00 N ATOM 298 CA TYR A 21 2.781 -0.348 0.936 1.00 0.00 C ATOM 299 C TYR A 21 1.901 -1.386 0.228 1.00 0.00 C ATOM 300 O TYR A 21 2.250 -2.568 0.194 1.00 0.00 O ATOM 301 CB TYR A 21 2.136 0.101 2.254 1.00 0.00 C ATOM 302 CG TYR A 21 3.112 0.611 3.292 1.00 0.00 C ATOM 303 CD1 TYR A 21 4.173 -0.206 3.731 1.00 0.00 C ATOM 304 CD2 TYR A 21 2.936 1.893 3.844 1.00 0.00 C ATOM 305 CE1 TYR A 21 5.070 0.272 4.702 1.00 0.00 C ATOM 306 CE2 TYR A 21 3.839 2.384 4.802 1.00 0.00 C ATOM 307 CZ TYR A 21 4.911 1.570 5.230 1.00 0.00 C ATOM 308 OH TYR A 21 5.804 2.037 6.142 1.00 0.00 O ATOM 0 H TYR A 21 2.789 1.708 0.501 1.00 0.00 H new ATOM 0 HA TYR A 21 3.733 -0.834 1.150 1.00 0.00 H new ATOM 0 HB2 TYR A 21 1.411 0.886 2.039 1.00 0.00 H new ATOM 0 HB3 TYR A 21 1.582 -0.737 2.676 1.00 0.00 H new ATOM 0 HD1 TYR A 21 4.297 -1.198 3.322 1.00 0.00 H new ATOM 0 HD2 TYR A 21 2.102 2.503 3.530 1.00 0.00 H new ATOM 0 HE1 TYR A 21 5.881 -0.355 5.044 1.00 0.00 H new ATOM 0 HE2 TYR A 21 3.714 3.377 5.208 1.00 0.00 H new ATOM 0 HH TYR A 21 5.556 2.947 6.407 1.00 0.00 H new ATOM 318 N ALA A 22 0.786 -0.951 -0.369 1.00 0.00 N ATOM 319 CA ALA A 22 -0.114 -1.837 -1.103 1.00 0.00 C ATOM 320 C ALA A 22 0.599 -2.555 -2.268 1.00 0.00 C ATOM 321 O ALA A 22 0.396 -3.754 -2.483 1.00 0.00 O ATOM 322 CB ALA A 22 -1.316 -1.021 -1.591 1.00 0.00 C ATOM 0 H ALA A 22 0.486 0.024 -0.355 1.00 0.00 H new ATOM 0 HA ALA A 22 -0.458 -2.626 -0.434 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.997 -1.670 -2.141 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.836 -0.592 -0.735 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.971 -0.220 -2.245 1.00 0.00 H new ATOM 328 N SER A 23 1.475 -1.840 -2.993 1.00 0.00 N ATOM 329 CA SER A 23 2.263 -2.405 -4.093 1.00 0.00 C ATOM 330 C SER A 23 3.261 -3.477 -3.636 1.00 0.00 C ATOM 331 O SER A 23 3.564 -4.395 -4.397 1.00 0.00 O ATOM 332 CB SER A 23 2.988 -1.289 -4.858 1.00 0.00 C ATOM 333 OG SER A 23 4.258 -1.011 -4.317 1.00 0.00 O ATOM 0 H SER A 23 1.655 -0.849 -2.829 1.00 0.00 H new ATOM 0 HA SER A 23 1.557 -2.904 -4.756 1.00 0.00 H new ATOM 0 HB2 SER A 23 3.096 -1.578 -5.903 1.00 0.00 H new ATOM 0 HB3 SER A 23 2.381 -0.384 -4.839 1.00 0.00 H new ATOM 0 HG SER A 23 4.169 -0.799 -3.364 1.00 0.00 H new ATOM 339 N LEU A 24 3.792 -3.369 -2.410 1.00 0.00 N ATOM 340 CA LEU A 24 4.729 -4.338 -1.838 1.00 0.00 C ATOM 341 C LEU A 24 4.095 -5.735 -1.807 1.00 0.00 C ATOM 342 O LEU A 24 4.626 -6.689 -2.385 1.00 0.00 O ATOM 343 CB LEU A 24 5.159 -3.858 -0.434 1.00 0.00 C ATOM 344 CG LEU A 24 6.495 -4.412 0.093 1.00 0.00 C ATOM 345 CD1 LEU A 24 6.538 -5.941 0.189 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.666 -3.927 -0.763 1.00 0.00 C ATOM 0 H LEU A 24 3.578 -2.595 -1.782 1.00 0.00 H new ATOM 0 HA LEU A 24 5.622 -4.410 -2.459 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.221 -2.770 -0.448 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.374 -4.124 0.274 1.00 0.00 H new ATOM 0 HG LEU A 24 6.585 -4.024 1.108 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.511 -6.255 0.568 1.00 0.00 H new ATOM 0 HD12 LEU A 24 5.756 -6.285 0.866 1.00 0.00 H new ATOM 0 HD13 LEU A 24 6.377 -6.372 -0.799 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.598 -4.333 -0.369 1.00 0.00 H new ATOM 0 HD22 LEU A 24 7.530 -4.264 -1.791 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.707 -2.838 -0.741 1.00 0.00 H new ATOM 358 N ARG A 25 2.917 -5.834 -1.175 1.00 0.00 N ATOM 359 CA ARG A 25 2.127 -7.065 -1.121 1.00 0.00 C ATOM 360 C ARG A 25 1.770 -7.571 -2.521 1.00 0.00 C ATOM 361 O ARG A 25 1.742 -8.780 -2.732 1.00 0.00 O ATOM 362 CB ARG A 25 0.871 -6.836 -0.271 1.00 0.00 C ATOM 363 CG ARG A 25 0.105 -8.147 -0.036 1.00 0.00 C ATOM 364 CD ARG A 25 -1.078 -7.911 0.902 1.00 0.00 C ATOM 365 NE ARG A 25 -1.987 -9.073 0.929 1.00 0.00 N ATOM 366 CZ ARG A 25 -2.973 -9.281 1.793 1.00 0.00 C ATOM 367 NH1 ARG A 25 -3.204 -8.441 2.775 1.00 0.00 N ATOM 368 NH2 ARG A 25 -3.745 -10.338 1.691 1.00 0.00 N ATOM 0 H ARG A 25 2.484 -5.052 -0.683 1.00 0.00 H new ATOM 0 HA ARG A 25 2.731 -7.842 -0.653 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.153 -6.401 0.688 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.220 -6.117 -0.768 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.250 -8.544 -0.987 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.773 -8.895 0.392 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -0.711 -7.711 1.909 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -1.627 -7.026 0.581 1.00 0.00 H new ATOM 0 HE ARG A 25 -1.844 -9.786 0.214 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.621 -7.611 2.884 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.967 -8.618 3.429 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -3.591 -11.012 0.941 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -4.499 -10.485 2.362 1.00 0.00 H new ATOM 382 N HIS A 26 1.541 -6.666 -3.482 1.00 0.00 N ATOM 383 CA HIS A 26 1.225 -7.036 -4.863 1.00 0.00 C ATOM 384 C HIS A 26 2.297 -7.937 -5.494 1.00 0.00 C ATOM 385 O HIS A 26 1.949 -8.947 -6.106 1.00 0.00 O ATOM 386 CB HIS A 26 1.005 -5.787 -5.730 1.00 0.00 C ATOM 387 CG HIS A 26 0.183 -6.062 -6.967 1.00 0.00 C ATOM 388 ND1 HIS A 26 -0.119 -7.304 -7.483 1.00 0.00 N ATOM 389 CD2 HIS A 26 -0.412 -5.125 -7.769 1.00 0.00 C ATOM 390 CE1 HIS A 26 -0.904 -7.119 -8.558 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.106 -5.808 -8.777 1.00 0.00 N ATOM 0 H HIS A 26 1.570 -5.659 -3.322 1.00 0.00 H new ATOM 0 HA HIS A 26 0.300 -7.611 -4.825 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.509 -5.021 -5.134 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.973 -5.383 -6.027 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.196 -8.202 -7.115 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -0.356 -4.053 -7.647 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.316 -7.914 -9.162 1.00 0.00 H new ATOM 399 N TYR A 27 3.582 -7.586 -5.335 1.00 0.00 N ATOM 400 CA TYR A 27 4.700 -8.425 -5.774 1.00 0.00 C ATOM 401 C TYR A 27 4.752 -9.742 -5.001 1.00 0.00 C ATOM 402 O TYR A 27 4.851 -10.806 -5.615 1.00 0.00 O ATOM 403 CB TYR A 27 6.028 -7.680 -5.609 1.00 0.00 C ATOM 404 CG TYR A 27 7.237 -8.579 -5.805 1.00 0.00 C ATOM 405 CD1 TYR A 27 7.752 -8.784 -7.097 1.00 0.00 C ATOM 406 CD2 TYR A 27 7.809 -9.263 -4.710 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.841 -9.653 -7.293 1.00 0.00 C ATOM 408 CE2 TYR A 27 8.913 -10.114 -4.901 1.00 0.00 C ATOM 409 CZ TYR A 27 9.439 -10.302 -6.196 1.00 0.00 C ATOM 410 OH TYR A 27 10.498 -11.133 -6.391 1.00 0.00 O ATOM 0 H TYR A 27 3.872 -6.711 -4.898 1.00 0.00 H new ATOM 0 HA TYR A 27 4.541 -8.653 -6.828 1.00 0.00 H new ATOM 0 HB2 TYR A 27 6.071 -6.860 -6.326 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.069 -7.236 -4.614 1.00 0.00 H new ATOM 0 HD1 TYR A 27 7.311 -8.274 -7.940 1.00 0.00 H new ATOM 0 HD2 TYR A 27 7.397 -9.132 -3.720 1.00 0.00 H new ATOM 0 HE1 TYR A 27 9.220 -9.823 -8.290 1.00 0.00 H new ATOM 0 HE2 TYR A 27 9.357 -10.622 -4.058 1.00 0.00 H new ATOM 0 HH TYR A 27 10.791 -11.498 -5.530 1.00 0.00 H new ATOM 420 N LEU A 28 4.683 -9.671 -3.662 1.00 0.00 N ATOM 421 CA LEU A 28 4.675 -10.859 -2.808 1.00 0.00 C ATOM 422 C LEU A 28 3.588 -11.852 -3.271 1.00 0.00 C ATOM 423 O LEU A 28 3.835 -13.051 -3.300 1.00 0.00 O ATOM 424 CB LEU A 28 4.519 -10.445 -1.334 1.00 0.00 C ATOM 425 CG LEU A 28 4.501 -11.648 -0.363 1.00 0.00 C ATOM 426 CD1 LEU A 28 5.918 -12.142 -0.034 1.00 0.00 C ATOM 427 CD2 LEU A 28 3.736 -11.328 0.927 1.00 0.00 C ATOM 0 H LEU A 28 4.632 -8.792 -3.148 1.00 0.00 H new ATOM 0 HA LEU A 28 5.628 -11.380 -2.896 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.338 -9.779 -1.062 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.595 -9.879 -1.218 1.00 0.00 H new ATOM 0 HG LEU A 28 3.975 -12.451 -0.879 1.00 0.00 H new ATOM 0 HD11 LEU A 28 5.859 -12.988 0.651 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.417 -12.453 -0.952 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.485 -11.336 0.433 1.00 0.00 H new ATOM 0 HD21 LEU A 28 3.747 -12.199 1.582 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.211 -10.488 1.433 1.00 0.00 H new ATOM 0 HD23 LEU A 28 2.705 -11.069 0.684 1.00 0.00 H new ATOM 439 N ASN A 29 2.422 -11.359 -3.701 1.00 0.00 N ATOM 440 CA ASN A 29 1.341 -12.191 -4.217 1.00 0.00 C ATOM 441 C ASN A 29 1.724 -12.970 -5.491 1.00 0.00 C ATOM 442 O ASN A 29 1.416 -14.155 -5.601 1.00 0.00 O ATOM 443 CB ASN A 29 0.106 -11.312 -4.443 1.00 0.00 C ATOM 444 CG ASN A 29 -1.140 -12.158 -4.635 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.670 -12.269 -5.725 1.00 0.00 O ATOM 446 ND2 ASN A 29 -1.630 -12.772 -3.577 1.00 0.00 N ATOM 0 H ASN A 29 2.205 -10.362 -3.699 1.00 0.00 H new ATOM 0 HA ASN A 29 1.121 -12.957 -3.473 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -0.031 -10.646 -3.591 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.260 -10.682 -5.319 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.465 -13.351 -3.665 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.174 -12.669 -2.671 1.00 0.00 H new ATOM 453 N LEU A 30 2.421 -12.333 -6.442 1.00 0.00 N ATOM 454 CA LEU A 30 2.871 -12.985 -7.676 1.00 0.00 C ATOM 455 C LEU A 30 3.810 -14.161 -7.377 1.00 0.00 C ATOM 456 O LEU A 30 3.689 -15.228 -7.981 1.00 0.00 O ATOM 457 CB LEU A 30 3.517 -11.925 -8.589 1.00 0.00 C ATOM 458 CG LEU A 30 4.025 -12.399 -9.969 1.00 0.00 C ATOM 459 CD1 LEU A 30 5.415 -13.051 -9.906 1.00 0.00 C ATOM 460 CD2 LEU A 30 3.033 -13.321 -10.690 1.00 0.00 C ATOM 0 H LEU A 30 2.688 -11.351 -6.376 1.00 0.00 H new ATOM 0 HA LEU A 30 2.017 -13.416 -8.199 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.789 -11.130 -8.751 1.00 0.00 H new ATOM 0 HB3 LEU A 30 4.357 -11.484 -8.053 1.00 0.00 H new ATOM 0 HG LEU A 30 4.115 -11.487 -10.559 1.00 0.00 H new ATOM 0 HD11 LEU A 30 5.716 -13.363 -10.906 1.00 0.00 H new ATOM 0 HD12 LEU A 30 6.137 -12.333 -9.517 1.00 0.00 H new ATOM 0 HD13 LEU A 30 5.379 -13.921 -9.250 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.448 -13.619 -11.653 1.00 0.00 H new ATOM 0 HD22 LEU A 30 2.852 -14.208 -10.082 1.00 0.00 H new ATOM 0 HD23 LEU A 30 2.093 -12.792 -10.848 1.00 0.00 H new ATOM 472 N VAL A 31 4.718 -13.990 -6.409 1.00 0.00 N ATOM 473 CA VAL A 31 5.636 -15.052 -5.976 1.00 0.00 C ATOM 474 C VAL A 31 4.975 -16.107 -5.062 1.00 0.00 C ATOM 475 O VAL A 31 5.671 -17.001 -4.583 1.00 0.00 O ATOM 476 CB VAL A 31 6.940 -14.472 -5.382 1.00 0.00 C ATOM 477 CG1 VAL A 31 7.659 -13.546 -6.383 1.00 0.00 C ATOM 478 CG2 VAL A 31 6.729 -13.684 -4.091 1.00 0.00 C ATOM 0 H VAL A 31 4.838 -13.112 -5.904 1.00 0.00 H new ATOM 0 HA VAL A 31 5.913 -15.601 -6.876 1.00 0.00 H new ATOM 0 HB VAL A 31 7.549 -15.348 -5.160 1.00 0.00 H new ATOM 0 HG11 VAL A 31 8.571 -13.158 -5.929 1.00 0.00 H new ATOM 0 HG12 VAL A 31 7.912 -14.108 -7.282 1.00 0.00 H new ATOM 0 HG13 VAL A 31 7.003 -12.716 -6.647 1.00 0.00 H new ATOM 0 HG21 VAL A 31 7.688 -13.308 -3.733 1.00 0.00 H new ATOM 0 HG22 VAL A 31 6.059 -12.846 -4.282 1.00 0.00 H new ATOM 0 HG23 VAL A 31 6.290 -14.335 -3.335 1.00 0.00 H new ATOM 488 N THR A 32 3.649 -16.055 -4.840 1.00 0.00 N ATOM 489 CA THR A 32 2.898 -16.973 -3.962 1.00 0.00 C ATOM 490 C THR A 32 1.681 -17.558 -4.687 1.00 0.00 C ATOM 491 O THR A 32 0.586 -17.002 -4.629 1.00 0.00 O ATOM 492 CB THR A 32 2.462 -16.301 -2.641 1.00 0.00 C ATOM 493 OG1 THR A 32 1.565 -15.243 -2.881 1.00 0.00 O ATOM 494 CG2 THR A 32 3.638 -15.812 -1.791 1.00 0.00 C ATOM 0 H THR A 32 3.053 -15.353 -5.279 1.00 0.00 H new ATOM 0 HA THR A 32 3.580 -17.784 -3.706 1.00 0.00 H new ATOM 0 HB THR A 32 1.958 -17.078 -2.066 1.00 0.00 H new ATOM 0 HG1 THR A 32 0.945 -15.496 -3.597 1.00 0.00 H new ATOM 0 HG21 THR A 32 3.260 -15.351 -0.878 1.00 0.00 H new ATOM 0 HG22 THR A 32 4.277 -16.657 -1.533 1.00 0.00 H new ATOM 0 HG23 THR A 32 4.215 -15.080 -2.356 1.00 0.00 H new ATOM 502 N ARG A 33 1.868 -18.704 -5.354 1.00 0.00 N ATOM 503 CA ARG A 33 0.843 -19.402 -6.154 1.00 0.00 C ATOM 504 C ARG A 33 0.766 -20.899 -5.835 1.00 0.00 C ATOM 505 O ARG A 33 0.701 -21.743 -6.725 1.00 0.00 O ATOM 506 CB ARG A 33 1.053 -19.099 -7.647 1.00 0.00 C ATOM 507 CG ARG A 33 2.428 -19.536 -8.178 1.00 0.00 C ATOM 508 CD ARG A 33 2.666 -18.920 -9.553 1.00 0.00 C ATOM 509 NE ARG A 33 4.039 -19.184 -10.012 1.00 0.00 N ATOM 510 CZ ARG A 33 4.499 -19.034 -11.244 1.00 0.00 C ATOM 511 NH1 ARG A 33 3.723 -18.617 -12.218 1.00 0.00 N ATOM 512 NH2 ARG A 33 5.752 -19.313 -11.515 1.00 0.00 N ATOM 0 H ARG A 33 2.765 -19.190 -5.354 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.138 -19.017 -5.877 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.275 -19.599 -8.223 1.00 0.00 H new ATOM 0 HB3 ARG A 33 0.933 -18.028 -7.812 1.00 0.00 H new ATOM 0 HG2 ARG A 33 3.212 -19.223 -7.488 1.00 0.00 H new ATOM 0 HG3 ARG A 33 2.475 -20.623 -8.242 1.00 0.00 H new ATOM 0 HD2 ARG A 33 1.953 -19.330 -10.269 1.00 0.00 H new ATOM 0 HD3 ARG A 33 2.492 -17.845 -9.510 1.00 0.00 H new ATOM 0 HE ARG A 33 4.702 -19.515 -9.311 1.00 0.00 H new ATOM 0 HH11 ARG A 33 2.743 -18.401 -12.033 1.00 0.00 H new ATOM 0 HH12 ARG A 33 4.100 -18.509 -13.160 1.00 0.00 H new ATOM 0 HH21 ARG A 33 6.372 -19.646 -10.776 1.00 0.00 H new ATOM 0 HH22 ARG A 33 6.106 -19.197 -12.464 1.00 0.00 H new ATOM 526 N GLN A 34 0.786 -21.216 -4.542 1.00 0.00 N ATOM 527 CA GLN A 34 0.713 -22.575 -4.013 1.00 0.00 C ATOM 528 C GLN A 34 -0.552 -22.783 -3.169 1.00 0.00 C ATOM 529 O GLN A 34 -1.319 -21.859 -2.894 1.00 0.00 O ATOM 530 CB GLN A 34 1.995 -22.890 -3.216 1.00 0.00 C ATOM 531 CG GLN A 34 3.150 -23.315 -4.132 1.00 0.00 C ATOM 532 CD GLN A 34 4.388 -23.687 -3.321 1.00 0.00 C ATOM 533 OE1 GLN A 34 4.343 -24.501 -2.410 1.00 0.00 O ATOM 534 NE2 GLN A 34 5.531 -23.103 -3.618 1.00 0.00 N ATOM 0 H GLN A 34 0.856 -20.509 -3.810 1.00 0.00 H new ATOM 0 HA GLN A 34 0.645 -23.274 -4.846 1.00 0.00 H new ATOM 0 HB2 GLN A 34 2.291 -22.011 -2.643 1.00 0.00 H new ATOM 0 HB3 GLN A 34 1.790 -23.684 -2.498 1.00 0.00 H new ATOM 0 HG2 GLN A 34 2.841 -24.165 -4.740 1.00 0.00 H new ATOM 0 HG3 GLN A 34 3.392 -22.503 -4.818 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.574 -22.423 -4.377 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.373 -23.331 -3.089 1.00 0.00 H new ATOM 543 N ARG A 35 -0.735 -24.035 -2.743 1.00 0.00 N ATOM 544 CA ARG A 35 -1.828 -24.538 -1.907 1.00 0.00 C ATOM 545 C ARG A 35 -1.351 -24.978 -0.511 1.00 0.00 C ATOM 546 O ARG A 35 -1.969 -25.832 0.115 1.00 0.00 O ATOM 547 CB ARG A 35 -2.604 -25.626 -2.689 1.00 0.00 C ATOM 548 CG ARG A 35 -1.764 -26.733 -3.360 1.00 0.00 C ATOM 549 CD ARG A 35 -0.875 -27.493 -2.369 1.00 0.00 C ATOM 550 NE ARG A 35 -0.377 -28.763 -2.923 1.00 0.00 N ATOM 551 CZ ARG A 35 0.562 -29.531 -2.381 1.00 0.00 C ATOM 552 NH1 ARG A 35 1.241 -29.144 -1.327 1.00 0.00 N ATOM 553 NH2 ARG A 35 0.839 -30.709 -2.888 1.00 0.00 N ATOM 0 H ARG A 35 -0.078 -24.775 -2.990 1.00 0.00 H new ATOM 0 HA ARG A 35 -2.525 -23.727 -1.695 1.00 0.00 H new ATOM 0 HB2 ARG A 35 -3.307 -26.101 -2.004 1.00 0.00 H new ATOM 0 HB3 ARG A 35 -3.195 -25.133 -3.461 1.00 0.00 H new ATOM 0 HG2 ARG A 35 -2.431 -27.438 -3.856 1.00 0.00 H new ATOM 0 HG3 ARG A 35 -1.138 -26.288 -4.134 1.00 0.00 H new ATOM 0 HD2 ARG A 35 -0.029 -26.865 -2.088 1.00 0.00 H new ATOM 0 HD3 ARG A 35 -1.439 -27.693 -1.458 1.00 0.00 H new ATOM 0 HE ARG A 35 -0.789 -29.081 -3.800 1.00 0.00 H new ATOM 0 HH11 ARG A 35 1.053 -28.235 -0.905 1.00 0.00 H new ATOM 0 HH12 ARG A 35 1.957 -29.752 -0.930 1.00 0.00 H new ATOM 0 HH21 ARG A 35 0.331 -31.044 -3.707 1.00 0.00 H new ATOM 0 HH22 ARG A 35 1.562 -31.290 -2.463 1.00 0.00 H new ATOM 567 N TYR A 36 -0.202 -24.467 -0.056 1.00 0.00 N ATOM 568 CA TYR A 36 0.360 -24.815 1.250 1.00 0.00 C ATOM 569 C TYR A 36 -0.422 -24.174 2.413 1.00 0.00 C ATOM 570 O TYR A 36 -1.075 -23.145 2.280 1.00 0.00 O ATOM 571 CB TYR A 36 1.850 -24.447 1.286 1.00 0.00 C ATOM 572 CG TYR A 36 2.619 -25.158 2.384 1.00 0.00 C ATOM 573 CD1 TYR A 36 2.788 -26.555 2.316 1.00 0.00 C ATOM 574 CD2 TYR A 36 3.154 -24.440 3.472 1.00 0.00 C ATOM 575 CE1 TYR A 36 3.496 -27.232 3.323 1.00 0.00 C ATOM 576 CE2 TYR A 36 3.881 -25.111 4.476 1.00 0.00 C ATOM 577 CZ TYR A 36 4.059 -26.513 4.398 1.00 0.00 C ATOM 578 OH TYR A 36 4.795 -27.175 5.332 1.00 0.00 O ATOM 0 H TYR A 36 0.363 -23.801 -0.583 1.00 0.00 H new ATOM 0 HA TYR A 36 0.265 -25.892 1.388 1.00 0.00 H new ATOM 0 HB2 TYR A 36 2.300 -24.688 0.323 1.00 0.00 H new ATOM 0 HB3 TYR A 36 1.948 -23.370 1.423 1.00 0.00 H new ATOM 0 HD1 TYR A 36 2.372 -27.108 1.487 1.00 0.00 H new ATOM 0 HD2 TYR A 36 3.007 -23.372 3.537 1.00 0.00 H new ATOM 0 HE1 TYR A 36 3.609 -28.305 3.274 1.00 0.00 H new ATOM 0 HE2 TYR A 36 4.301 -24.557 5.302 1.00 0.00 H new ATOM 0 HH TYR A 36 5.115 -26.540 6.007 1.00 0.00 H new HETATM 588 N NH2 A 37 -0.356 -24.753 3.600 1.00 0.00 N TER 591 NH2 A 37