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+ -138:sc= 0.647 (180deg=0.0235) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 LYS NZ :NH3+ -157:sc= 0 (180deg=-0.077) USER MOD Single : A 13 SER OG : rot 180:sc= 0.278 USER MOD Single : A 18 SER OG : rot -84:sc= 0.443 USER MOD Single : A 20 TYR OH : rot -172:sc= 0.763 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 SER OG : rot 60:sc= 0.233 USER MOD Single : A 26 HIS : no HE2:sc= 0.24 K(o=0.24,f=-1.6) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 ASN : amide:sc= 0 X(o=0,f=-0.057) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 9.533 -6.802 -16.103 1.00 0.00 N ATOM 2 CA TYR A 1 10.066 -5.962 -15.005 1.00 0.00 C ATOM 3 C TYR A 1 9.960 -6.671 -13.680 1.00 0.00 C ATOM 4 O TYR A 1 9.161 -7.593 -13.554 1.00 0.00 O ATOM 5 CB TYR A 1 9.393 -4.573 -14.985 1.00 0.00 C ATOM 6 CG TYR A 1 7.884 -4.621 -15.118 1.00 0.00 C ATOM 7 CD1 TYR A 1 7.096 -4.918 -13.992 1.00 0.00 C ATOM 8 CD2 TYR A 1 7.271 -4.404 -16.365 1.00 0.00 C ATOM 9 CE1 TYR A 1 5.699 -5.050 -14.106 1.00 0.00 C ATOM 10 CE2 TYR A 1 5.873 -4.513 -16.483 1.00 0.00 C ATOM 11 CZ TYR A 1 5.083 -4.853 -15.361 1.00 0.00 C ATOM 12 OH TYR A 1 3.739 -4.993 -15.514 1.00 0.00 O ATOM 0 H1 TYR A 1 10.160 -6.731 -16.930 1.00 0.00 H new ATOM 0 H2 TYR A 1 9.484 -7.792 -15.790 1.00 0.00 H new ATOM 0 H3 TYR A 1 8.581 -6.473 -16.361 1.00 0.00 H new ATOM 0 HA TYR A 1 11.127 -5.793 -15.190 1.00 0.00 H new ATOM 0 HB2 TYR A 1 9.650 -4.069 -14.054 1.00 0.00 H new ATOM 0 HB3 TYR A 1 9.801 -3.971 -15.797 1.00 0.00 H new ATOM 0 HD1 TYR A 1 7.568 -5.046 -13.029 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.870 -4.155 -17.228 1.00 0.00 H new ATOM 0 HE1 TYR A 1 5.103 -5.300 -13.240 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.400 -4.336 -17.438 1.00 0.00 H new ATOM 0 HH TYR A 1 3.496 -4.818 -16.447 1.00 0.00 H new ATOM 24 N PRO A 2 10.825 -6.285 -12.723 1.00 0.00 N ATOM 25 CA PRO A 2 10.988 -7.014 -11.492 1.00 0.00 C ATOM 26 C PRO A 2 9.821 -6.725 -10.565 1.00 0.00 C ATOM 27 O PRO A 2 9.569 -7.471 -9.631 1.00 0.00 O ATOM 28 CB PRO A 2 12.284 -6.516 -10.837 1.00 0.00 C ATOM 29 CG PRO A 2 12.451 -5.110 -11.403 1.00 0.00 C ATOM 30 CD PRO A 2 11.789 -5.212 -12.773 1.00 0.00 C ATOM 0 HA PRO A 2 11.028 -8.086 -11.684 1.00 0.00 H new ATOM 0 HB2 PRO A 2 12.206 -6.504 -9.750 1.00 0.00 H new ATOM 0 HB3 PRO A 2 13.132 -7.153 -11.089 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.967 -4.362 -10.775 1.00 0.00 H new ATOM 0 HG3 PRO A 2 13.501 -4.829 -11.482 1.00 0.00 H new ATOM 0 HD2 PRO A 2 11.301 -4.272 -13.031 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.535 -5.406 -13.544 1.00 0.00 H new ATOM 38 N ALA A 3 9.154 -5.595 -10.825 1.00 0.00 N ATOM 39 CA ALA A 3 7.980 -5.104 -10.147 1.00 0.00 C ATOM 40 C ALA A 3 8.204 -4.881 -8.642 1.00 0.00 C ATOM 41 O ALA A 3 7.256 -4.797 -7.867 1.00 0.00 O ATOM 42 CB ALA A 3 6.851 -6.068 -10.491 1.00 0.00 C ATOM 0 H ALA A 3 9.453 -4.965 -11.570 1.00 0.00 H new ATOM 0 HA ALA A 3 7.715 -4.103 -10.489 1.00 0.00 H new ATOM 0 HB1 ALA A 3 5.933 -5.743 -10.002 1.00 0.00 H new ATOM 0 HB2 ALA A 3 6.701 -6.082 -11.571 1.00 0.00 H new ATOM 0 HB3 ALA A 3 7.110 -7.069 -10.147 1.00 0.00 H new ATOM 48 N LYS A 4 9.479 -4.760 -8.244 1.00 0.00 N ATOM 49 CA LYS A 4 9.946 -4.618 -6.873 1.00 0.00 C ATOM 50 C LYS A 4 10.544 -3.211 -6.694 1.00 0.00 C ATOM 51 O LYS A 4 11.755 -3.034 -6.816 1.00 0.00 O ATOM 52 CB LYS A 4 10.910 -5.773 -6.537 1.00 0.00 C ATOM 53 CG LYS A 4 10.878 -6.157 -5.049 1.00 0.00 C ATOM 54 CD LYS A 4 11.114 -4.976 -4.092 1.00 0.00 C ATOM 55 CE LYS A 4 11.699 -5.426 -2.753 1.00 0.00 C ATOM 56 NZ LYS A 4 10.686 -6.054 -1.877 1.00 0.00 N ATOM 0 H LYS A 4 10.248 -4.760 -8.914 1.00 0.00 H new ATOM 0 HA LYS A 4 9.129 -4.697 -6.156 1.00 0.00 H new ATOM 0 HB2 LYS A 4 10.651 -6.644 -7.139 1.00 0.00 H new ATOM 0 HB3 LYS A 4 11.925 -5.486 -6.812 1.00 0.00 H new ATOM 0 HG2 LYS A 4 9.912 -6.608 -4.822 1.00 0.00 H new ATOM 0 HG3 LYS A 4 11.636 -6.918 -4.864 1.00 0.00 H new ATOM 0 HD2 LYS A 4 11.790 -4.261 -4.560 1.00 0.00 H new ATOM 0 HD3 LYS A 4 10.171 -4.457 -3.919 1.00 0.00 H new ATOM 0 HE2 LYS A 4 12.509 -6.133 -2.933 1.00 0.00 H new ATOM 0 HE3 LYS A 4 12.134 -4.567 -2.243 1.00 0.00 H new ATOM 0 HZ1 LYS A 4 10.995 -5.988 -0.886 1.00 0.00 H new ATOM 0 HZ2 LYS A 4 9.777 -5.562 -1.990 1.00 0.00 H new ATOM 0 HZ3 LYS A 4 10.573 -7.054 -2.139 1.00 0.00 H new ATOM 70 N PRO A 5 9.701 -2.190 -6.466 1.00 0.00 N ATOM 71 CA PRO A 5 10.126 -0.820 -6.272 1.00 0.00 C ATOM 72 C PRO A 5 10.780 -0.731 -4.902 1.00 0.00 C ATOM 73 O PRO A 5 10.266 -1.282 -3.922 1.00 0.00 O ATOM 74 CB PRO A 5 8.857 0.028 -6.383 1.00 0.00 C ATOM 75 CG PRO A 5 7.731 -0.915 -5.977 1.00 0.00 C ATOM 76 CD PRO A 5 8.261 -2.259 -6.449 1.00 0.00 C ATOM 0 HA PRO A 5 10.855 -0.469 -7.002 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.902 0.898 -5.727 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.716 0.401 -7.398 1.00 0.00 H new ATOM 0 HG2 PRO A 5 7.554 -0.901 -4.902 1.00 0.00 H new ATOM 0 HG3 PRO A 5 6.788 -0.656 -6.458 1.00 0.00 H new ATOM 0 HD2 PRO A 5 7.926 -3.055 -5.785 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.879 -2.491 -7.443 1.00 0.00 H new ATOM 84 N GLU A 6 11.944 -0.084 -4.849 1.00 0.00 N ATOM 85 CA GLU A 6 12.645 0.055 -3.582 1.00 0.00 C ATOM 86 C GLU A 6 11.810 0.877 -2.579 1.00 0.00 C ATOM 87 O GLU A 6 10.981 1.675 -2.993 1.00 0.00 O ATOM 88 CB GLU A 6 14.003 0.758 -3.800 1.00 0.00 C ATOM 89 CG GLU A 6 15.108 -0.102 -4.433 1.00 0.00 C ATOM 90 CD GLU A 6 15.836 -0.968 -3.388 1.00 0.00 C ATOM 91 OE1 GLU A 6 15.278 -2.031 -3.033 1.00 0.00 O ATOM 92 OE2 GLU A 6 16.936 -0.563 -2.938 1.00 0.00 O ATOM 0 H GLU A 6 12.409 0.342 -5.651 1.00 0.00 H new ATOM 0 HA GLU A 6 12.806 -0.944 -3.177 1.00 0.00 H new ATOM 0 HB2 GLU A 6 13.841 1.631 -4.432 1.00 0.00 H new ATOM 0 HB3 GLU A 6 14.360 1.124 -2.837 1.00 0.00 H new ATOM 0 HG2 GLU A 6 14.673 -0.746 -5.198 1.00 0.00 H new ATOM 0 HG3 GLU A 6 15.829 0.545 -4.933 1.00 0.00 H new ATOM 99 N ALA A 7 12.027 0.743 -1.266 1.00 0.00 N ATOM 100 CA ALA A 7 11.249 1.476 -0.250 1.00 0.00 C ATOM 101 C ALA A 7 11.216 2.987 -0.444 1.00 0.00 C ATOM 102 O ALA A 7 12.214 3.563 -0.892 1.00 0.00 O ATOM 103 CB ALA A 7 11.798 1.107 1.135 1.00 0.00 C ATOM 0 H ALA A 7 12.741 0.129 -0.875 1.00 0.00 H new ATOM 0 HA ALA A 7 10.208 1.170 -0.354 1.00 0.00 H new ATOM 0 HB1 ALA A 7 11.236 1.639 1.903 1.00 0.00 H new ATOM 0 HB2 ALA A 7 11.699 0.033 1.291 1.00 0.00 H new ATOM 0 HB3 ALA A 7 12.850 1.387 1.196 1.00 0.00 H new ATOM 109 N PRO A 8 10.069 3.643 -0.131 1.00 0.00 N ATOM 110 CA PRO A 8 9.940 5.021 -0.480 1.00 0.00 C ATOM 111 C PRO A 8 10.805 5.862 0.464 1.00 0.00 C ATOM 112 O PRO A 8 11.282 5.391 1.500 1.00 0.00 O ATOM 113 CB PRO A 8 8.456 5.397 -0.371 1.00 0.00 C ATOM 114 CG PRO A 8 7.991 4.498 0.744 1.00 0.00 C ATOM 115 CD PRO A 8 8.804 3.223 0.461 1.00 0.00 C ATOM 0 HA PRO A 8 10.281 5.208 -1.498 1.00 0.00 H new ATOM 0 HB2 PRO A 8 8.318 6.451 -0.131 1.00 0.00 H new ATOM 0 HB3 PRO A 8 7.917 5.209 -1.300 1.00 0.00 H new ATOM 0 HG2 PRO A 8 8.210 4.915 1.727 1.00 0.00 H new ATOM 0 HG3 PRO A 8 6.917 4.318 0.706 1.00 0.00 H new ATOM 0 HD2 PRO A 8 8.976 2.664 1.381 1.00 0.00 H new ATOM 0 HD3 PRO A 8 8.262 2.563 -0.216 1.00 0.00 H new ATOM 123 N GLY A 9 10.966 7.136 0.118 1.00 0.00 N ATOM 124 CA GLY A 9 11.659 8.097 0.965 1.00 0.00 C ATOM 125 C GLY A 9 10.700 8.909 1.833 1.00 0.00 C ATOM 126 O GLY A 9 9.483 8.750 1.764 1.00 0.00 O ATOM 0 H GLY A 9 10.619 7.529 -0.757 1.00 0.00 H new ATOM 0 HA2 GLY A 9 12.365 7.569 1.606 1.00 0.00 H new ATOM 0 HA3 GLY A 9 12.241 8.775 0.340 1.00 0.00 H new ATOM 130 N GLU A 10 11.280 9.822 2.614 1.00 0.00 N ATOM 131 CA GLU A 10 10.541 10.756 3.475 1.00 0.00 C ATOM 132 C GLU A 10 9.927 11.937 2.700 1.00 0.00 C ATOM 133 O GLU A 10 8.977 12.549 3.177 1.00 0.00 O ATOM 134 CB GLU A 10 11.485 11.303 4.558 1.00 0.00 C ATOM 135 CG GLU A 10 12.158 10.227 5.429 1.00 0.00 C ATOM 136 CD GLU A 10 11.171 9.224 6.045 1.00 0.00 C ATOM 137 OE1 GLU A 10 10.179 9.679 6.659 1.00 0.00 O ATOM 138 OE2 GLU A 10 11.439 8.010 5.900 1.00 0.00 O ATOM 0 H GLU A 10 12.292 9.938 2.669 1.00 0.00 H new ATOM 0 HA GLU A 10 9.716 10.197 3.917 1.00 0.00 H new ATOM 0 HB2 GLU A 10 12.261 11.899 4.077 1.00 0.00 H new ATOM 0 HB3 GLU A 10 10.922 11.975 5.206 1.00 0.00 H new ATOM 0 HG2 GLU A 10 12.884 9.684 4.824 1.00 0.00 H new ATOM 0 HG3 GLU A 10 12.713 10.715 6.230 1.00 0.00 H new ATOM 145 N ASP A 11 10.453 12.255 1.506 1.00 0.00 N ATOM 146 CA ASP A 11 9.926 13.301 0.616 1.00 0.00 C ATOM 147 C ASP A 11 8.468 13.005 0.197 1.00 0.00 C ATOM 148 O ASP A 11 7.603 13.880 0.288 1.00 0.00 O ATOM 149 CB ASP A 11 10.806 13.413 -0.645 1.00 0.00 C ATOM 150 CG ASP A 11 12.178 14.072 -0.447 1.00 0.00 C ATOM 151 OD1 ASP A 11 12.263 15.044 0.337 1.00 0.00 O ATOM 152 OD2 ASP A 11 13.125 13.595 -1.119 1.00 0.00 O ATOM 0 H ASP A 11 11.273 11.782 1.125 1.00 0.00 H new ATOM 0 HA ASP A 11 9.942 14.242 1.165 1.00 0.00 H new ATOM 0 HB2 ASP A 11 10.960 12.412 -1.048 1.00 0.00 H new ATOM 0 HB3 ASP A 11 10.258 13.979 -1.398 1.00 0.00 H new ATOM 157 N ALA A 12 8.205 11.769 -0.269 1.00 0.00 N ATOM 158 CA ALA A 12 6.877 11.226 -0.578 1.00 0.00 C ATOM 159 C ALA A 12 5.886 11.451 0.589 1.00 0.00 C ATOM 160 O ALA A 12 6.168 11.078 1.726 1.00 0.00 O ATOM 161 CB ALA A 12 6.979 9.722 -1.001 1.00 0.00 C ATOM 0 H ALA A 12 8.949 11.095 -0.447 1.00 0.00 H new ATOM 0 HA ALA A 12 6.473 11.772 -1.430 1.00 0.00 H new ATOM 0 HB1 ALA A 12 5.984 9.339 -1.226 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.610 9.635 -1.886 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.415 9.144 -0.186 1.00 0.00 H new ATOM 167 N SER A 13 4.716 12.058 0.313 1.00 0.00 N ATOM 168 CA SER A 13 3.666 12.267 1.325 1.00 0.00 C ATOM 169 C SER A 13 3.186 11.007 2.025 1.00 0.00 C ATOM 170 O SER A 13 3.216 9.909 1.468 1.00 0.00 O ATOM 171 CB SER A 13 2.456 13.057 0.764 1.00 0.00 C ATOM 172 OG SER A 13 1.283 12.253 0.692 1.00 0.00 O ATOM 0 H SER A 13 4.474 12.415 -0.612 1.00 0.00 H new ATOM 0 HA SER A 13 4.164 12.866 2.088 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.264 13.924 1.397 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.698 13.435 -0.229 1.00 0.00 H new ATOM 0 HG SER A 13 0.542 12.786 0.335 1.00 0.00 H new ATOM 178 N PRO A 14 2.691 11.183 3.264 1.00 0.00 N ATOM 179 CA PRO A 14 2.558 10.098 4.189 1.00 0.00 C ATOM 180 C PRO A 14 1.349 9.248 3.824 1.00 0.00 C ATOM 181 O PRO A 14 1.329 8.039 4.020 1.00 0.00 O ATOM 182 CB PRO A 14 2.341 10.705 5.591 1.00 0.00 C ATOM 183 CG PRO A 14 1.873 12.119 5.277 1.00 0.00 C ATOM 184 CD PRO A 14 2.766 12.356 4.070 1.00 0.00 C ATOM 0 HA PRO A 14 3.449 9.471 4.165 1.00 0.00 H new ATOM 0 HB2 PRO A 14 1.596 10.150 6.161 1.00 0.00 H new ATOM 0 HB3 PRO A 14 3.259 10.704 6.179 1.00 0.00 H new ATOM 0 HG2 PRO A 14 0.810 12.176 5.041 1.00 0.00 H new ATOM 0 HG3 PRO A 14 2.057 12.821 6.090 1.00 0.00 H new ATOM 0 HD2 PRO A 14 2.435 13.231 3.511 1.00 0.00 H new ATOM 0 HD3 PRO A 14 3.793 12.546 4.381 1.00 0.00 H new ATOM 192 N GLU A 15 0.323 9.921 3.300 1.00 0.00 N ATOM 193 CA GLU A 15 -0.827 9.289 2.694 1.00 0.00 C ATOM 194 C GLU A 15 -0.435 8.621 1.370 1.00 0.00 C ATOM 195 O GLU A 15 -0.809 7.475 1.148 1.00 0.00 O ATOM 196 CB GLU A 15 -1.915 10.345 2.472 1.00 0.00 C ATOM 197 CG GLU A 15 -3.282 9.688 2.238 1.00 0.00 C ATOM 198 CD GLU A 15 -3.941 9.250 3.553 1.00 0.00 C ATOM 199 OE1 GLU A 15 -4.062 10.111 4.454 1.00 0.00 O ATOM 200 OE2 GLU A 15 -4.289 8.053 3.643 1.00 0.00 O ATOM 0 H GLU A 15 0.277 10.940 3.290 1.00 0.00 H new ATOM 0 HA GLU A 15 -1.210 8.512 3.356 1.00 0.00 H new ATOM 0 HB2 GLU A 15 -1.968 11.004 3.338 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -1.655 10.965 1.615 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -3.937 10.388 1.720 1.00 0.00 H new ATOM 0 HG3 GLU A 15 -3.162 8.822 1.587 1.00 0.00 H new ATOM 207 N GLU A 16 0.339 9.294 0.500 1.00 0.00 N ATOM 208 CA GLU A 16 0.776 8.747 -0.797 1.00 0.00 C ATOM 209 C GLU A 16 1.518 7.415 -0.644 1.00 0.00 C ATOM 210 O GLU A 16 1.297 6.472 -1.414 1.00 0.00 O ATOM 211 CB GLU A 16 1.655 9.780 -1.520 1.00 0.00 C ATOM 212 CG GLU A 16 2.154 9.300 -2.892 1.00 0.00 C ATOM 213 CD GLU A 16 2.702 10.468 -3.735 1.00 0.00 C ATOM 214 OE1 GLU A 16 1.949 11.456 -3.915 1.00 0.00 O ATOM 215 OE2 GLU A 16 3.865 10.376 -4.195 1.00 0.00 O ATOM 0 H GLU A 16 0.681 10.238 0.678 1.00 0.00 H new ATOM 0 HA GLU A 16 -0.113 8.543 -1.393 1.00 0.00 H new ATOM 0 HB2 GLU A 16 1.088 10.702 -1.650 1.00 0.00 H new ATOM 0 HB3 GLU A 16 2.513 10.019 -0.892 1.00 0.00 H new ATOM 0 HG2 GLU A 16 2.935 8.552 -2.755 1.00 0.00 H new ATOM 0 HG3 GLU A 16 1.338 8.815 -3.428 1.00 0.00 H new ATOM 222 N LEU A 17 2.342 7.330 0.404 1.00 0.00 N ATOM 223 CA LEU A 17 3.029 6.134 0.863 1.00 0.00 C ATOM 224 C LEU A 17 2.096 4.909 0.978 1.00 0.00 C ATOM 225 O LEU A 17 2.557 3.800 0.709 1.00 0.00 O ATOM 226 CB LEU A 17 3.723 6.511 2.202 1.00 0.00 C ATOM 227 CG LEU A 17 5.031 7.298 2.153 1.00 0.00 C ATOM 228 CD1 LEU A 17 5.979 6.815 3.244 1.00 0.00 C ATOM 229 CD2 LEU A 17 5.743 7.229 0.820 1.00 0.00 C ATOM 0 H LEU A 17 2.555 8.143 0.983 1.00 0.00 H new ATOM 0 HA LEU A 17 3.772 5.814 0.132 1.00 0.00 H new ATOM 0 HB2 LEU A 17 3.011 7.089 2.792 1.00 0.00 H new ATOM 0 HB3 LEU A 17 3.913 5.587 2.747 1.00 0.00 H new ATOM 0 HG LEU A 17 4.751 8.339 2.311 1.00 0.00 H new ATOM 0 HD11 LEU A 17 6.907 7.384 3.198 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.514 6.958 4.219 1.00 0.00 H new ATOM 0 HD13 LEU A 17 6.195 5.757 3.096 1.00 0.00 H new ATOM 0 HD21 LEU A 17 6.662 7.813 0.868 1.00 0.00 H new ATOM 0 HD22 LEU A 17 5.984 6.191 0.590 1.00 0.00 H new ATOM 0 HD23 LEU A 17 5.096 7.633 0.041 1.00 0.00 H new ATOM 241 N SER A 18 0.796 5.080 1.279 1.00 0.00 N ATOM 242 CA SER A 18 -0.201 3.996 1.330 1.00 0.00 C ATOM 243 C SER A 18 -0.231 3.176 0.034 1.00 0.00 C ATOM 244 O SER A 18 -0.070 1.956 0.073 1.00 0.00 O ATOM 245 CB SER A 18 -1.602 4.539 1.688 1.00 0.00 C ATOM 246 OG SER A 18 -2.296 5.095 0.585 1.00 0.00 O ATOM 0 H SER A 18 0.401 5.995 1.498 1.00 0.00 H new ATOM 0 HA SER A 18 0.106 3.317 2.126 1.00 0.00 H new ATOM 0 HB2 SER A 18 -2.198 3.730 2.111 1.00 0.00 H new ATOM 0 HB3 SER A 18 -1.500 5.299 2.463 1.00 0.00 H new ATOM 0 HG SER A 18 -2.013 6.024 0.455 1.00 0.00 H new ATOM 252 N ARG A 19 -0.370 3.851 -1.119 1.00 0.00 N ATOM 253 CA ARG A 19 -0.395 3.248 -2.458 1.00 0.00 C ATOM 254 C ARG A 19 0.936 2.573 -2.768 1.00 0.00 C ATOM 255 O ARG A 19 0.949 1.436 -3.239 1.00 0.00 O ATOM 256 CB ARG A 19 -0.721 4.323 -3.513 1.00 0.00 C ATOM 257 CG ARG A 19 -2.218 4.667 -3.534 1.00 0.00 C ATOM 258 CD ARG A 19 -2.484 6.071 -4.093 1.00 0.00 C ATOM 259 NE ARG A 19 -2.222 6.188 -5.543 1.00 0.00 N ATOM 260 CZ ARG A 19 -2.320 7.310 -6.254 1.00 0.00 C ATOM 261 NH1 ARG A 19 -2.626 8.454 -5.687 1.00 0.00 N ATOM 262 NH2 ARG A 19 -2.116 7.304 -7.550 1.00 0.00 N ATOM 0 H ARG A 19 -0.471 4.866 -1.143 1.00 0.00 H new ATOM 0 HA ARG A 19 -1.173 2.485 -2.485 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -0.144 5.224 -3.304 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.415 3.970 -4.498 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.749 3.931 -4.138 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -2.619 4.599 -2.523 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -3.522 6.341 -3.896 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.861 6.790 -3.560 1.00 0.00 H new ATOM 0 HE ARG A 19 -1.944 5.341 -6.039 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -2.794 8.496 -4.682 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -2.695 9.301 -6.252 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -1.879 6.433 -8.025 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -2.194 8.170 -8.083 1.00 0.00 H new ATOM 276 N TYR A 20 2.037 3.276 -2.494 1.00 0.00 N ATOM 277 CA TYR A 20 3.386 2.788 -2.749 1.00 0.00 C ATOM 278 C TYR A 20 3.693 1.501 -1.971 1.00 0.00 C ATOM 279 O TYR A 20 4.042 0.480 -2.562 1.00 0.00 O ATOM 280 CB TYR A 20 4.407 3.878 -2.415 1.00 0.00 C ATOM 281 CG TYR A 20 5.720 3.614 -3.110 1.00 0.00 C ATOM 282 CD1 TYR A 20 5.900 3.957 -4.464 1.00 0.00 C ATOM 283 CD2 TYR A 20 6.746 2.974 -2.406 1.00 0.00 C ATOM 284 CE1 TYR A 20 7.150 3.760 -5.079 1.00 0.00 C ATOM 285 CE2 TYR A 20 8.001 2.786 -3.009 1.00 0.00 C ATOM 286 CZ TYR A 20 8.218 3.220 -4.335 1.00 0.00 C ATOM 287 OH TYR A 20 9.452 3.150 -4.899 1.00 0.00 O ATOM 0 H TYR A 20 2.012 4.210 -2.084 1.00 0.00 H new ATOM 0 HA TYR A 20 3.455 2.542 -3.809 1.00 0.00 H new ATOM 0 HB2 TYR A 20 4.019 4.851 -2.718 1.00 0.00 H new ATOM 0 HB3 TYR A 20 4.563 3.919 -1.337 1.00 0.00 H new ATOM 0 HD1 TYR A 20 5.079 4.371 -5.030 1.00 0.00 H new ATOM 0 HD2 TYR A 20 6.573 2.624 -1.399 1.00 0.00 H new ATOM 0 HE1 TYR A 20 7.290 4.022 -6.117 1.00 0.00 H new ATOM 0 HE2 TYR A 20 8.799 2.310 -2.459 1.00 0.00 H new ATOM 0 HH TYR A 20 10.051 2.641 -4.314 1.00 0.00 H new ATOM 297 N TYR A 21 3.535 1.527 -0.644 1.00 0.00 N ATOM 298 CA TYR A 21 3.730 0.361 0.214 1.00 0.00 C ATOM 299 C TYR A 21 2.820 -0.807 -0.170 1.00 0.00 C ATOM 300 O TYR A 21 3.291 -1.945 -0.217 1.00 0.00 O ATOM 301 CB TYR A 21 3.494 0.746 1.680 1.00 0.00 C ATOM 302 CG TYR A 21 4.645 1.469 2.355 1.00 0.00 C ATOM 303 CD1 TYR A 21 5.946 0.923 2.327 1.00 0.00 C ATOM 304 CD2 TYR A 21 4.400 2.658 3.066 1.00 0.00 C ATOM 305 CE1 TYR A 21 6.999 1.564 3.005 1.00 0.00 C ATOM 306 CE2 TYR A 21 5.447 3.301 3.748 1.00 0.00 C ATOM 307 CZ TYR A 21 6.748 2.757 3.720 1.00 0.00 C ATOM 308 OH TYR A 21 7.746 3.382 4.399 1.00 0.00 O ATOM 0 H TYR A 21 3.265 2.368 -0.133 1.00 0.00 H new ATOM 0 HA TYR A 21 4.759 0.028 0.077 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.608 1.378 1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.274 -0.160 2.245 1.00 0.00 H new ATOM 0 HD1 TYR A 21 6.134 0.009 1.783 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.405 3.078 3.088 1.00 0.00 H new ATOM 0 HE1 TYR A 21 7.995 1.146 2.979 1.00 0.00 H new ATOM 0 HE2 TYR A 21 5.255 4.213 4.294 1.00 0.00 H new ATOM 0 HH TYR A 21 7.393 4.188 4.831 1.00 0.00 H new ATOM 318 N ALA A 22 1.545 -0.543 -0.486 1.00 0.00 N ATOM 319 CA ALA A 22 0.628 -1.575 -0.968 1.00 0.00 C ATOM 320 C ALA A 22 1.167 -2.304 -2.220 1.00 0.00 C ATOM 321 O ALA A 22 1.013 -3.523 -2.334 1.00 0.00 O ATOM 322 CB ALA A 22 -0.746 -0.945 -1.221 1.00 0.00 C ATOM 0 H ALA A 22 1.127 0.384 -0.414 1.00 0.00 H new ATOM 0 HA ALA A 22 0.534 -2.343 -0.200 1.00 0.00 H new ATOM 0 HB1 ALA A 22 -1.436 -1.709 -1.581 1.00 0.00 H new ATOM 0 HB2 ALA A 22 -1.128 -0.520 -0.293 1.00 0.00 H new ATOM 0 HB3 ALA A 22 -0.653 -0.158 -1.970 1.00 0.00 H new ATOM 328 N SER A 23 1.873 -1.592 -3.119 1.00 0.00 N ATOM 329 CA SER A 23 2.512 -2.189 -4.302 1.00 0.00 C ATOM 330 C SER A 23 3.537 -3.279 -3.946 1.00 0.00 C ATOM 331 O SER A 23 3.655 -4.270 -4.666 1.00 0.00 O ATOM 332 CB SER A 23 3.222 -1.139 -5.175 1.00 0.00 C ATOM 333 OG SER A 23 2.419 -0.013 -5.485 1.00 0.00 O ATOM 0 H SER A 23 2.015 -0.585 -3.043 1.00 0.00 H new ATOM 0 HA SER A 23 1.689 -2.639 -4.858 1.00 0.00 H new ATOM 0 HB2 SER A 23 4.122 -0.801 -4.660 1.00 0.00 H new ATOM 0 HB3 SER A 23 3.544 -1.610 -6.104 1.00 0.00 H new ATOM 0 HG SER A 23 2.145 0.432 -4.656 1.00 0.00 H new ATOM 339 N LEU A 24 4.256 -3.132 -2.823 1.00 0.00 N ATOM 340 CA LEU A 24 5.254 -4.100 -2.352 1.00 0.00 C ATOM 341 C LEU A 24 4.626 -5.485 -2.160 1.00 0.00 C ATOM 342 O LEU A 24 5.118 -6.485 -2.691 1.00 0.00 O ATOM 343 CB LEU A 24 5.880 -3.575 -1.043 1.00 0.00 C ATOM 344 CG LEU A 24 7.323 -4.057 -0.803 1.00 0.00 C ATOM 345 CD1 LEU A 24 7.991 -3.210 0.289 1.00 0.00 C ATOM 346 CD2 LEU A 24 7.418 -5.554 -0.449 1.00 0.00 C ATOM 0 H LEU A 24 4.158 -2.324 -2.208 1.00 0.00 H new ATOM 0 HA LEU A 24 6.038 -4.210 -3.101 1.00 0.00 H new ATOM 0 HB2 LEU A 24 5.869 -2.485 -1.059 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.259 -3.888 -0.204 1.00 0.00 H new ATOM 0 HG LEU A 24 7.852 -3.929 -1.747 1.00 0.00 H new ATOM 0 HD11 LEU A 24 9.010 -3.561 0.449 1.00 0.00 H new ATOM 0 HD12 LEU A 24 8.011 -2.166 -0.022 1.00 0.00 H new ATOM 0 HD13 LEU A 24 7.426 -3.301 1.217 1.00 0.00 H new ATOM 0 HD21 LEU A 24 8.462 -5.825 -0.293 1.00 0.00 H new ATOM 0 HD22 LEU A 24 6.852 -5.749 0.462 1.00 0.00 H new ATOM 0 HD23 LEU A 24 7.007 -6.148 -1.265 1.00 0.00 H new ATOM 358 N ARG A 25 3.510 -5.526 -1.415 1.00 0.00 N ATOM 359 CA ARG A 25 2.728 -6.743 -1.205 1.00 0.00 C ATOM 360 C ARG A 25 2.212 -7.296 -2.529 1.00 0.00 C ATOM 361 O ARG A 25 2.236 -8.507 -2.710 1.00 0.00 O ATOM 362 CB ARG A 25 1.565 -6.477 -0.233 1.00 0.00 C ATOM 363 CG ARG A 25 0.917 -7.775 0.285 1.00 0.00 C ATOM 364 CD ARG A 25 1.792 -8.511 1.309 1.00 0.00 C ATOM 365 NE ARG A 25 1.895 -7.756 2.572 1.00 0.00 N ATOM 366 CZ ARG A 25 2.634 -8.067 3.628 1.00 0.00 C ATOM 367 NH1 ARG A 25 3.399 -9.136 3.635 1.00 0.00 N ATOM 368 NH2 ARG A 25 2.610 -7.308 4.699 1.00 0.00 N ATOM 0 H ARG A 25 3.127 -4.708 -0.941 1.00 0.00 H new ATOM 0 HA ARG A 25 3.381 -7.494 -0.761 1.00 0.00 H new ATOM 0 HB2 ARG A 25 1.930 -5.895 0.613 1.00 0.00 H new ATOM 0 HB3 ARG A 25 0.809 -5.873 -0.734 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -0.045 -7.539 0.740 1.00 0.00 H new ATOM 0 HG3 ARG A 25 0.717 -8.437 -0.558 1.00 0.00 H new ATOM 0 HD2 ARG A 25 1.372 -9.497 1.506 1.00 0.00 H new ATOM 0 HD3 ARG A 25 2.788 -8.666 0.894 1.00 0.00 H new ATOM 0 HE ARG A 25 1.338 -6.904 2.640 1.00 0.00 H new ATOM 0 HH11 ARG A 25 3.432 -9.745 2.817 1.00 0.00 H new ATOM 0 HH12 ARG A 25 3.960 -9.357 4.458 1.00 0.00 H new ATOM 0 HH21 ARG A 25 2.021 -6.475 4.721 1.00 0.00 H new ATOM 0 HH22 ARG A 25 3.180 -7.551 5.509 1.00 0.00 H new ATOM 382 N HIS A 26 1.793 -6.428 -3.455 1.00 0.00 N ATOM 383 CA HIS A 26 1.269 -6.818 -4.763 1.00 0.00 C ATOM 384 C HIS A 26 2.232 -7.710 -5.554 1.00 0.00 C ATOM 385 O HIS A 26 1.803 -8.730 -6.101 1.00 0.00 O ATOM 386 CB HIS A 26 0.921 -5.577 -5.594 1.00 0.00 C ATOM 387 CG HIS A 26 -0.111 -5.858 -6.653 1.00 0.00 C ATOM 388 ND1 HIS A 26 -0.303 -7.057 -7.305 1.00 0.00 N ATOM 389 CD2 HIS A 26 -1.037 -4.969 -7.123 1.00 0.00 C ATOM 390 CE1 HIS A 26 -1.341 -6.891 -8.144 1.00 0.00 C ATOM 391 NE2 HIS A 26 -1.813 -5.636 -8.073 1.00 0.00 N ATOM 0 H HIS A 26 1.810 -5.418 -3.312 1.00 0.00 H new ATOM 0 HA HIS A 26 0.370 -7.403 -4.570 1.00 0.00 H new ATOM 0 HB2 HIS A 26 0.552 -4.793 -4.932 1.00 0.00 H new ATOM 0 HB3 HIS A 26 1.826 -5.196 -6.067 1.00 0.00 H new ATOM 0 HD1 HIS A 26 0.240 -7.910 -7.175 1.00 0.00 H new ATOM 0 HD2 HIS A 26 -1.148 -3.940 -6.816 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.740 -7.662 -8.787 1.00 0.00 H new ATOM 399 N TYR A 27 3.517 -7.337 -5.618 1.00 0.00 N ATOM 400 CA TYR A 27 4.546 -8.164 -6.245 1.00 0.00 C ATOM 401 C TYR A 27 4.728 -9.489 -5.505 1.00 0.00 C ATOM 402 O TYR A 27 4.673 -10.554 -6.122 1.00 0.00 O ATOM 403 CB TYR A 27 5.874 -7.406 -6.301 1.00 0.00 C ATOM 404 CG TYR A 27 7.037 -8.273 -6.755 1.00 0.00 C ATOM 405 CD1 TYR A 27 6.989 -8.915 -8.007 1.00 0.00 C ATOM 406 CD2 TYR A 27 8.139 -8.484 -5.903 1.00 0.00 C ATOM 407 CE1 TYR A 27 8.053 -9.733 -8.426 1.00 0.00 C ATOM 408 CE2 TYR A 27 9.216 -9.290 -6.323 1.00 0.00 C ATOM 409 CZ TYR A 27 9.178 -9.907 -7.594 1.00 0.00 C ATOM 410 OH TYR A 27 10.211 -10.688 -8.014 1.00 0.00 O ATOM 0 H TYR A 27 3.867 -6.458 -5.238 1.00 0.00 H new ATOM 0 HA TYR A 27 4.218 -8.389 -7.260 1.00 0.00 H new ATOM 0 HB2 TYR A 27 5.774 -6.559 -6.980 1.00 0.00 H new ATOM 0 HB3 TYR A 27 6.095 -6.999 -5.314 1.00 0.00 H new ATOM 0 HD1 TYR A 27 6.131 -8.779 -8.649 1.00 0.00 H new ATOM 0 HD2 TYR A 27 8.158 -8.027 -4.925 1.00 0.00 H new ATOM 0 HE1 TYR A 27 8.009 -10.228 -9.385 1.00 0.00 H new ATOM 0 HE2 TYR A 27 10.068 -9.436 -5.675 1.00 0.00 H new ATOM 0 HH TYR A 27 10.909 -10.705 -7.326 1.00 0.00 H new ATOM 420 N LEU A 28 4.905 -9.425 -4.178 1.00 0.00 N ATOM 421 CA LEU A 28 5.048 -10.612 -3.337 1.00 0.00 C ATOM 422 C LEU A 28 3.844 -11.566 -3.499 1.00 0.00 C ATOM 423 O LEU A 28 4.006 -12.783 -3.459 1.00 0.00 O ATOM 424 CB LEU A 28 5.306 -10.178 -1.882 1.00 0.00 C ATOM 425 CG LEU A 28 6.043 -11.252 -1.051 1.00 0.00 C ATOM 426 CD1 LEU A 28 6.785 -10.578 0.109 1.00 0.00 C ATOM 427 CD2 LEU A 28 5.113 -12.344 -0.496 1.00 0.00 C ATOM 0 H LEU A 28 4.952 -8.547 -3.661 1.00 0.00 H new ATOM 0 HA LEU A 28 5.913 -11.192 -3.659 1.00 0.00 H new ATOM 0 HB2 LEU A 28 5.894 -9.260 -1.882 1.00 0.00 H new ATOM 0 HB3 LEU A 28 4.354 -9.947 -1.404 1.00 0.00 H new ATOM 0 HG LEU A 28 6.740 -11.747 -1.727 1.00 0.00 H new ATOM 0 HD11 LEU A 28 7.306 -11.334 0.696 1.00 0.00 H new ATOM 0 HD12 LEU A 28 7.508 -9.865 -0.287 1.00 0.00 H new ATOM 0 HD13 LEU A 28 6.070 -10.055 0.743 1.00 0.00 H new ATOM 0 HD21 LEU A 28 5.698 -13.064 0.077 1.00 0.00 H new ATOM 0 HD22 LEU A 28 4.363 -11.889 0.151 1.00 0.00 H new ATOM 0 HD23 LEU A 28 4.618 -12.854 -1.322 1.00 0.00 H new ATOM 439 N ASN A 29 2.650 -11.026 -3.765 1.00 0.00 N ATOM 440 CA ASN A 29 1.437 -11.794 -4.015 1.00 0.00 C ATOM 441 C ASN A 29 1.520 -12.630 -5.306 1.00 0.00 C ATOM 442 O ASN A 29 1.135 -13.800 -5.319 1.00 0.00 O ATOM 443 CB ASN A 29 0.233 -10.842 -4.026 1.00 0.00 C ATOM 444 CG ASN A 29 -1.070 -11.590 -3.800 1.00 0.00 C ATOM 445 OD1 ASN A 29 -1.244 -12.282 -2.810 1.00 0.00 O ATOM 446 ND2 ASN A 29 -2.027 -11.456 -4.693 1.00 0.00 N ATOM 0 H ASN A 29 2.502 -10.018 -3.812 1.00 0.00 H new ATOM 0 HA ASN A 29 1.315 -12.517 -3.209 1.00 0.00 H new ATOM 0 HB2 ASN A 29 0.359 -10.086 -3.251 1.00 0.00 H new ATOM 0 HB3 ASN A 29 0.192 -10.317 -4.980 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -2.919 -11.932 -4.559 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -1.877 -10.876 -5.519 1.00 0.00 H new ATOM 453 N LEU A 30 2.079 -12.065 -6.384 1.00 0.00 N ATOM 454 CA LEU A 30 2.271 -12.775 -7.652 1.00 0.00 C ATOM 455 C LEU A 30 3.245 -13.966 -7.514 1.00 0.00 C ATOM 456 O LEU A 30 3.162 -14.914 -8.291 1.00 0.00 O ATOM 457 CB LEU A 30 2.752 -11.770 -8.715 1.00 0.00 C ATOM 458 CG LEU A 30 2.581 -12.267 -10.169 1.00 0.00 C ATOM 459 CD1 LEU A 30 1.174 -11.972 -10.712 1.00 0.00 C ATOM 460 CD2 LEU A 30 3.628 -11.622 -11.079 1.00 0.00 C ATOM 0 H LEU A 30 2.411 -11.101 -6.400 1.00 0.00 H new ATOM 0 HA LEU A 30 1.318 -13.204 -7.962 1.00 0.00 H new ATOM 0 HB2 LEU A 30 2.203 -10.837 -8.593 1.00 0.00 H new ATOM 0 HB3 LEU A 30 3.804 -11.546 -8.539 1.00 0.00 H new ATOM 0 HG LEU A 30 2.720 -13.348 -10.160 1.00 0.00 H new ATOM 0 HD11 LEU A 30 1.095 -12.337 -11.736 1.00 0.00 H new ATOM 0 HD12 LEU A 30 0.432 -12.473 -10.090 1.00 0.00 H new ATOM 0 HD13 LEU A 30 0.996 -10.897 -10.695 1.00 0.00 H new ATOM 0 HD21 LEU A 30 3.495 -11.982 -12.099 1.00 0.00 H new ATOM 0 HD22 LEU A 30 3.510 -10.539 -11.058 1.00 0.00 H new ATOM 0 HD23 LEU A 30 4.626 -11.885 -10.729 1.00 0.00 H new ATOM 472 N VAL A 31 4.115 -13.960 -6.491 1.00 0.00 N ATOM 473 CA VAL A 31 5.098 -15.021 -6.199 1.00 0.00 C ATOM 474 C VAL A 31 4.723 -15.877 -4.971 1.00 0.00 C ATOM 475 O VAL A 31 5.532 -16.667 -4.486 1.00 0.00 O ATOM 476 CB VAL A 31 6.523 -14.423 -6.138 1.00 0.00 C ATOM 477 CG1 VAL A 31 6.759 -13.600 -4.870 1.00 0.00 C ATOM 478 CG2 VAL A 31 7.630 -15.475 -6.299 1.00 0.00 C ATOM 0 H VAL A 31 4.156 -13.192 -5.821 1.00 0.00 H new ATOM 0 HA VAL A 31 5.082 -15.734 -7.023 1.00 0.00 H new ATOM 0 HB VAL A 31 6.581 -13.754 -6.996 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.774 -13.203 -4.877 1.00 0.00 H new ATOM 0 HG12 VAL A 31 6.047 -12.775 -4.834 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.624 -14.234 -3.994 1.00 0.00 H new ATOM 0 HG21 VAL A 31 8.604 -14.989 -6.247 1.00 0.00 H new ATOM 0 HG22 VAL A 31 7.549 -16.213 -5.501 1.00 0.00 H new ATOM 0 HG23 VAL A 31 7.523 -15.971 -7.264 1.00 0.00 H new ATOM 488 N THR A 32 3.483 -15.756 -4.476 1.00 0.00 N ATOM 489 CA THR A 32 2.977 -16.509 -3.311 1.00 0.00 C ATOM 490 C THR A 32 1.684 -17.284 -3.607 1.00 0.00 C ATOM 491 O THR A 32 1.164 -17.991 -2.749 1.00 0.00 O ATOM 492 CB THR A 32 2.867 -15.571 -2.094 1.00 0.00 C ATOM 493 OG1 THR A 32 3.049 -16.276 -0.887 1.00 0.00 O ATOM 494 CG2 THR A 32 1.534 -14.828 -2.005 1.00 0.00 C ATOM 0 H THR A 32 2.790 -15.124 -4.877 1.00 0.00 H new ATOM 0 HA THR A 32 3.700 -17.288 -3.068 1.00 0.00 H new ATOM 0 HB THR A 32 3.659 -14.836 -2.241 1.00 0.00 H new ATOM 0 HG1 THR A 32 2.976 -15.656 -0.132 1.00 0.00 H new ATOM 0 HG21 THR A 32 1.532 -14.188 -1.123 1.00 0.00 H new ATOM 0 HG22 THR A 32 1.398 -14.217 -2.897 1.00 0.00 H new ATOM 0 HG23 THR A 32 0.720 -15.549 -1.932 1.00 0.00 H new ATOM 502 N ARG A 33 1.187 -17.220 -4.850 1.00 0.00 N ATOM 503 CA ARG A 33 -0.040 -17.885 -5.320 1.00 0.00 C ATOM 504 C ARG A 33 0.172 -19.346 -5.751 1.00 0.00 C ATOM 505 O ARG A 33 -0.537 -19.847 -6.623 1.00 0.00 O ATOM 506 CB ARG A 33 -0.686 -17.040 -6.430 1.00 0.00 C ATOM 507 CG ARG A 33 0.196 -16.900 -7.683 1.00 0.00 C ATOM 508 CD ARG A 33 -0.613 -16.340 -8.854 1.00 0.00 C ATOM 509 NE ARG A 33 -1.414 -17.390 -9.519 1.00 0.00 N ATOM 510 CZ ARG A 33 -2.204 -17.220 -10.572 1.00 0.00 C ATOM 511 NH1 ARG A 33 -2.403 -16.022 -11.075 1.00 0.00 N ATOM 512 NH2 ARG A 33 -2.802 -18.247 -11.136 1.00 0.00 N ATOM 0 H ARG A 33 1.646 -16.683 -5.586 1.00 0.00 H new ATOM 0 HA ARG A 33 -0.723 -17.949 -4.473 1.00 0.00 H new ATOM 0 HB2 ARG A 33 -1.637 -17.491 -6.713 1.00 0.00 H new ATOM 0 HB3 ARG A 33 -0.908 -16.047 -6.038 1.00 0.00 H new ATOM 0 HG2 ARG A 33 1.038 -16.242 -7.469 1.00 0.00 H new ATOM 0 HG3 ARG A 33 0.610 -17.871 -7.952 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -1.274 -15.551 -8.495 1.00 0.00 H new ATOM 0 HD3 ARG A 33 0.063 -15.885 -9.578 1.00 0.00 H new ATOM 0 HE ARG A 33 -1.354 -18.332 -9.133 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.948 -15.211 -10.656 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -3.012 -15.903 -11.884 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -2.661 -19.186 -10.765 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -3.407 -18.104 -11.945 1.00 0.00 H new ATOM 526 N GLN A 34 1.163 -20.020 -5.166 1.00 0.00 N ATOM 527 CA GLN A 34 1.517 -21.411 -5.457 1.00 0.00 C ATOM 528 C GLN A 34 1.267 -22.292 -4.226 1.00 0.00 C ATOM 529 O GLN A 34 1.032 -21.776 -3.135 1.00 0.00 O ATOM 530 CB GLN A 34 2.979 -21.468 -5.939 1.00 0.00 C ATOM 531 CG GLN A 34 3.228 -22.641 -6.901 1.00 0.00 C ATOM 532 CD GLN A 34 4.571 -22.506 -7.609 1.00 0.00 C ATOM 533 OE1 GLN A 34 4.714 -21.752 -8.556 1.00 0.00 O ATOM 534 NE2 GLN A 34 5.597 -23.221 -7.184 1.00 0.00 N ATOM 0 H GLN A 34 1.761 -19.600 -4.454 1.00 0.00 H new ATOM 0 HA GLN A 34 0.886 -21.803 -6.255 1.00 0.00 H new ATOM 0 HB2 GLN A 34 3.232 -20.532 -6.437 1.00 0.00 H new ATOM 0 HB3 GLN A 34 3.640 -21.560 -5.078 1.00 0.00 H new ATOM 0 HG2 GLN A 34 3.200 -23.579 -6.347 1.00 0.00 H new ATOM 0 HG3 GLN A 34 2.428 -22.683 -7.640 1.00 0.00 H new ATOM 0 HE21 GLN A 34 5.484 -23.854 -6.392 1.00 0.00 H new ATOM 0 HE22 GLN A 34 6.502 -23.140 -7.648 1.00 0.00 H new ATOM 543 N ARG A 35 1.334 -23.623 -4.396 1.00 0.00 N ATOM 544 CA ARG A 35 1.057 -24.619 -3.342 1.00 0.00 C ATOM 545 C ARG A 35 -0.370 -24.502 -2.768 1.00 0.00 C ATOM 546 O ARG A 35 -0.627 -24.916 -1.644 1.00 0.00 O ATOM 547 CB ARG A 35 2.152 -24.587 -2.247 1.00 0.00 C ATOM 548 CG ARG A 35 3.505 -25.165 -2.694 1.00 0.00 C ATOM 549 CD ARG A 35 4.403 -24.176 -3.452 1.00 0.00 C ATOM 550 NE ARG A 35 4.901 -23.094 -2.581 1.00 0.00 N ATOM 551 CZ ARG A 35 5.949 -23.159 -1.766 1.00 0.00 C ATOM 552 NH1 ARG A 35 6.661 -24.257 -1.645 1.00 0.00 N ATOM 553 NH2 ARG A 35 6.307 -22.115 -1.057 1.00 0.00 N ATOM 0 H ARG A 35 1.587 -24.048 -5.288 1.00 0.00 H new ATOM 0 HA ARG A 35 1.096 -25.604 -3.808 1.00 0.00 H new ATOM 0 HB2 ARG A 35 2.298 -23.556 -1.925 1.00 0.00 H new ATOM 0 HB3 ARG A 35 1.800 -25.145 -1.380 1.00 0.00 H new ATOM 0 HG2 ARG A 35 4.041 -25.522 -1.815 1.00 0.00 H new ATOM 0 HG3 ARG A 35 3.323 -26.031 -3.330 1.00 0.00 H new ATOM 0 HD2 ARG A 35 5.249 -24.712 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 35 3.844 -23.744 -4.282 1.00 0.00 H new ATOM 0 HE ARG A 35 4.392 -22.211 -2.607 1.00 0.00 H new ATOM 0 HH11 ARG A 35 6.414 -25.087 -2.184 1.00 0.00 H new ATOM 0 HH12 ARG A 35 7.461 -24.279 -1.012 1.00 0.00 H new ATOM 0 HH21 ARG A 35 5.780 -21.245 -1.129 1.00 0.00 H new ATOM 0 HH22 ARG A 35 7.113 -22.174 -0.434 1.00 0.00 H new ATOM 567 N TYR A 36 -1.298 -23.954 -3.561 1.00 0.00 N ATOM 568 CA TYR A 36 -2.704 -23.804 -3.200 1.00 0.00 C ATOM 569 C TYR A 36 -3.479 -25.105 -3.468 1.00 0.00 C ATOM 570 O TYR A 36 -3.864 -25.815 -2.555 1.00 0.00 O ATOM 571 CB TYR A 36 -3.290 -22.593 -3.943 1.00 0.00 C ATOM 572 CG TYR A 36 -4.695 -22.243 -3.496 1.00 0.00 C ATOM 573 CD1 TYR A 36 -5.804 -22.888 -4.080 1.00 0.00 C ATOM 574 CD2 TYR A 36 -4.892 -21.301 -2.466 1.00 0.00 C ATOM 575 CE1 TYR A 36 -7.105 -22.606 -3.629 1.00 0.00 C ATOM 576 CE2 TYR A 36 -6.195 -21.001 -2.023 1.00 0.00 C ATOM 577 CZ TYR A 36 -7.303 -21.659 -2.604 1.00 0.00 C ATOM 578 OH TYR A 36 -8.568 -21.364 -2.206 1.00 0.00 O ATOM 0 H TYR A 36 -1.083 -23.596 -4.492 1.00 0.00 H new ATOM 0 HA TYR A 36 -2.796 -23.614 -2.131 1.00 0.00 H new ATOM 0 HB2 TYR A 36 -2.641 -21.731 -3.789 1.00 0.00 H new ATOM 0 HB3 TYR A 36 -3.297 -22.800 -5.013 1.00 0.00 H new ATOM 0 HD1 TYR A 36 -5.653 -23.601 -4.877 1.00 0.00 H new ATOM 0 HD2 TYR A 36 -4.043 -20.809 -2.016 1.00 0.00 H new ATOM 0 HE1 TYR A 36 -7.951 -23.114 -4.067 1.00 0.00 H new ATOM 0 HE2 TYR A 36 -6.347 -20.271 -1.242 1.00 0.00 H new ATOM 0 HH TYR A 36 -8.538 -20.695 -1.491 1.00 0.00 H new HETATM 588 N NH2 A 37 -3.717 -25.475 -4.718 1.00 0.00 N TER 591 NH2 A 37