USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 189 hydrogens (0 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 Set 1.1: A 5 CYS SG : rot 166:sc= 0.763 USER MOD Set 1.2: A 8 CYS SG : rot -37:sc= -0.279 USER MOD Set 1.3: A 21 HIS : no HE2:sc= -5.49! C(o=-12!,f=-12!) USER MOD Set 1.4: A 26 HIS : no HE2:sc= -6.86! C(o=-12!,f=-13!) USER MOD Set 2.1: A 10 TYR OH : rot 33:sc= 0.739 USER MOD Set 2.2: A 12 SER OG : rot 180:sc= 0.512 USER MOD Set 2.3: A 17 ASN : amide:sc= -0.912 X(o=0.34,f=0.54) USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN : amide:sc= -3.12! X(o=-3.1!,f=-2.7) USER MOD Single : A 6 GLN :FLIP amide:sc= 0 F(o=-0.55,f=0) USER MOD Single : A 7 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 SER OG : rot 180:sc= -0.0722 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -82:sc= 0.41 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.012) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -4.822 -2.113 8.336 1.00 0.00 N ATOM 40 CA TYR A 3 -3.375 -1.717 8.327 1.00 0.00 C ATOM 41 C TYR A 3 -3.309 -0.516 7.363 1.00 0.00 C ATOM 42 O TYR A 3 -4.062 -0.493 6.409 1.00 0.00 O ATOM 43 CB TYR A 3 -2.509 -2.823 7.738 1.00 0.00 C ATOM 44 CG TYR A 3 -2.910 -4.232 8.184 1.00 0.00 C ATOM 45 CD1 TYR A 3 -2.761 -4.671 9.481 1.00 0.00 C ATOM 46 CD2 TYR A 3 -3.434 -5.093 7.243 1.00 0.00 C ATOM 47 CE1 TYR A 3 -3.133 -5.956 9.825 1.00 0.00 C ATOM 48 CE2 TYR A 3 -3.805 -6.372 7.578 1.00 0.00 C ATOM 49 CZ TYR A 3 -3.657 -6.819 8.876 1.00 0.00 C ATOM 50 OH TYR A 3 -4.027 -8.107 9.217 1.00 0.00 O ATOM 0 HA TYR A 3 -3.021 -1.505 9.336 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -2.559 -2.769 6.650 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.471 -2.646 8.019 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -2.353 -4.009 10.230 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.555 -4.755 6.224 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -3.014 -6.292 10.845 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -4.213 -7.030 6.825 1.00 0.00 H new ATOM 0 HH TYR A 3 -4.375 -8.568 8.425 1.00 0.00 H new ATOM 60 N GLN A 4 -2.424 0.419 7.607 1.00 0.00 N ATOM 61 CA GLN A 4 -2.314 1.619 6.710 1.00 0.00 C ATOM 62 C GLN A 4 -0.951 1.620 5.989 1.00 0.00 C ATOM 63 O GLN A 4 0.016 1.072 6.478 1.00 0.00 O ATOM 64 CB GLN A 4 -2.520 2.848 7.650 1.00 0.00 C ATOM 65 CG GLN A 4 -2.901 4.154 6.906 1.00 0.00 C ATOM 66 CD GLN A 4 -1.708 4.857 6.268 1.00 0.00 C ATOM 67 OE1 GLN A 4 -0.874 5.432 6.939 1.00 0.00 O ATOM 68 NE2 GLN A 4 -1.594 4.840 4.969 1.00 0.00 N ATOM 0 H GLN A 4 -1.770 0.406 8.390 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.055 1.631 5.911 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -3.301 2.613 8.373 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -1.604 3.018 8.215 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -3.633 3.922 6.132 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -3.383 4.836 7.607 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -2.292 4.358 4.402 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -0.807 5.308 4.520 1.00 0.00 H new ATOM 77 N CYS A 5 -0.931 2.245 4.837 1.00 0.00 N ATOM 78 CA CYS A 5 0.298 2.359 3.978 1.00 0.00 C ATOM 79 C CYS A 5 1.249 3.419 4.574 1.00 0.00 C ATOM 80 O CYS A 5 0.885 4.047 5.546 1.00 0.00 O ATOM 81 CB CYS A 5 -0.230 2.721 2.568 1.00 0.00 C ATOM 82 SG CYS A 5 0.727 3.788 1.466 1.00 0.00 S ATOM 0 H CYS A 5 -1.751 2.701 4.438 1.00 0.00 H new ATOM 0 HA CYS A 5 0.886 1.443 3.927 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -0.398 1.783 2.039 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -1.204 3.191 2.702 1.00 0.00 H new ATOM 0 HG CYS A 5 0.244 3.713 0.261 1.00 0.00 H new ATOM 87 N GLN A 6 2.429 3.605 4.029 1.00 0.00 N ATOM 88 CA GLN A 6 3.355 4.639 4.608 1.00 0.00 C ATOM 89 C GLN A 6 3.926 5.581 3.547 1.00 0.00 C ATOM 90 O GLN A 6 5.043 6.048 3.644 1.00 0.00 O ATOM 91 CB GLN A 6 4.496 3.908 5.354 1.00 0.00 C ATOM 92 CG GLN A 6 5.256 2.943 4.406 1.00 0.00 C ATOM 93 CD GLN A 6 5.129 1.507 4.942 1.00 0.00 C ATOM 94 OE1 GLN A 6 4.482 0.625 4.235 1.00 0.00 O flip ATOM 95 NE2 GLN A 6 5.614 1.178 6.007 1.00 0.00 N flip ATOM 0 H GLN A 6 2.789 3.096 3.222 1.00 0.00 H new ATOM 0 HA GLN A 6 2.785 5.265 5.294 1.00 0.00 H new ATOM 0 HB2 GLN A 6 5.191 4.639 5.767 1.00 0.00 H new ATOM 0 HB3 GLN A 6 4.085 3.348 6.194 1.00 0.00 H new ATOM 0 HG2 GLN A 6 4.846 3.006 3.398 1.00 0.00 H new ATOM 0 HG3 GLN A 6 6.306 3.229 4.341 1.00 0.00 H new ATOM 0 HE21 GLN A 6 6.123 1.861 6.568 1.00 0.00 H new ATOM 0 HE22 GLN A 6 5.512 0.219 6.339 1.00 0.00 H new ATOM 104 N TYR A 7 3.116 5.826 2.558 1.00 0.00 N ATOM 105 CA TYR A 7 3.501 6.723 1.434 1.00 0.00 C ATOM 106 C TYR A 7 2.381 7.763 1.313 1.00 0.00 C ATOM 107 O TYR A 7 2.635 8.949 1.237 1.00 0.00 O ATOM 108 CB TYR A 7 3.627 5.864 0.184 1.00 0.00 C ATOM 109 CG TYR A 7 4.811 4.882 0.290 1.00 0.00 C ATOM 110 CD1 TYR A 7 6.079 5.263 -0.101 1.00 0.00 C ATOM 111 CD2 TYR A 7 4.630 3.604 0.785 1.00 0.00 C ATOM 112 CE1 TYR A 7 7.143 4.388 0.000 1.00 0.00 C ATOM 113 CE2 TYR A 7 5.690 2.729 0.886 1.00 0.00 C ATOM 114 CZ TYR A 7 6.955 3.114 0.494 1.00 0.00 C ATOM 115 OH TYR A 7 8.010 2.226 0.598 1.00 0.00 O ATOM 0 H TYR A 7 2.179 5.432 2.479 1.00 0.00 H new ATOM 0 HA TYR A 7 4.451 7.235 1.586 1.00 0.00 H new ATOM 0 HB2 TYR A 7 2.703 5.306 0.030 1.00 0.00 H new ATOM 0 HB3 TYR A 7 3.762 6.505 -0.687 1.00 0.00 H new ATOM 0 HD1 TYR A 7 6.241 6.257 -0.491 1.00 0.00 H new ATOM 0 HD2 TYR A 7 3.646 3.287 1.096 1.00 0.00 H new ATOM 0 HE1 TYR A 7 8.128 4.703 -0.310 1.00 0.00 H new ATOM 0 HE2 TYR A 7 5.529 1.734 1.275 1.00 0.00 H new ATOM 0 HH TYR A 7 7.688 1.378 0.968 1.00 0.00 H new ATOM 125 N CYS A 8 1.172 7.259 1.296 1.00 0.00 N ATOM 126 CA CYS A 8 -0.059 8.101 1.193 1.00 0.00 C ATOM 127 C CYS A 8 -0.970 7.697 2.355 1.00 0.00 C ATOM 128 O CYS A 8 -0.531 7.040 3.281 1.00 0.00 O ATOM 129 CB CYS A 8 -0.781 7.833 -0.122 1.00 0.00 C ATOM 130 SG CYS A 8 -1.616 6.236 -0.273 1.00 0.00 S ATOM 0 H CYS A 8 0.982 6.258 1.352 1.00 0.00 H new ATOM 0 HA CYS A 8 0.200 9.159 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -1.520 8.620 -0.272 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -0.057 7.917 -0.932 1.00 0.00 H new ATOM 0 HG CYS A 8 -0.905 5.318 0.311 1.00 0.00 H new ATOM 135 N GLU A 9 -2.215 8.097 2.262 1.00 0.00 N ATOM 136 CA GLU A 9 -3.195 7.758 3.344 1.00 0.00 C ATOM 137 C GLU A 9 -4.353 6.812 2.939 1.00 0.00 C ATOM 138 O GLU A 9 -5.518 7.080 3.176 1.00 0.00 O ATOM 139 CB GLU A 9 -3.778 9.098 3.928 1.00 0.00 C ATOM 140 CG GLU A 9 -4.224 10.100 2.820 1.00 0.00 C ATOM 141 CD GLU A 9 -3.057 10.947 2.243 1.00 0.00 C ATOM 142 OE1 GLU A 9 -1.948 10.866 2.753 1.00 0.00 O ATOM 143 OE2 GLU A 9 -3.361 11.654 1.297 1.00 0.00 O ATOM 0 H GLU A 9 -2.595 8.641 1.488 1.00 0.00 H new ATOM 0 HA GLU A 9 -2.632 7.192 4.086 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -4.630 8.869 4.568 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -3.025 9.572 4.558 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -4.696 9.546 2.009 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -4.980 10.770 3.230 1.00 0.00 H new ATOM 150 N TYR A 10 -3.969 5.718 2.326 1.00 0.00 N ATOM 151 CA TYR A 10 -4.926 4.660 1.871 1.00 0.00 C ATOM 152 C TYR A 10 -4.611 3.493 2.799 1.00 0.00 C ATOM 153 O TYR A 10 -3.545 3.423 3.379 1.00 0.00 O ATOM 154 CB TYR A 10 -4.627 4.268 0.404 1.00 0.00 C ATOM 155 CG TYR A 10 -5.095 2.818 0.050 1.00 0.00 C ATOM 156 CD1 TYR A 10 -4.299 1.726 0.391 1.00 0.00 C ATOM 157 CD2 TYR A 10 -6.288 2.573 -0.608 1.00 0.00 C ATOM 158 CE1 TYR A 10 -4.680 0.431 0.082 1.00 0.00 C ATOM 159 CE2 TYR A 10 -6.663 1.279 -0.917 1.00 0.00 C ATOM 160 CZ TYR A 10 -5.870 0.208 -0.577 1.00 0.00 C ATOM 161 OH TYR A 10 -6.258 -1.077 -0.889 1.00 0.00 O ATOM 0 H TYR A 10 -2.993 5.508 2.115 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.969 4.974 1.906 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -5.120 4.976 -0.263 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.556 4.352 0.223 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.365 1.893 0.907 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -6.929 3.398 -0.882 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.048 -0.400 0.356 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -7.595 1.106 -1.434 1.00 0.00 H new ATOM 0 HH TYR A 10 -5.941 -1.692 -0.195 1.00 0.00 H new ATOM 171 N ARG A 11 -5.554 2.606 2.919 1.00 0.00 N ATOM 172 CA ARG A 11 -5.340 1.427 3.796 1.00 0.00 C ATOM 173 C ARG A 11 -6.061 0.207 3.238 1.00 0.00 C ATOM 174 O ARG A 11 -6.851 0.298 2.317 1.00 0.00 O ATOM 175 CB ARG A 11 -5.847 1.762 5.213 1.00 0.00 C ATOM 176 CG ARG A 11 -7.304 2.240 5.208 1.00 0.00 C ATOM 177 CD ARG A 11 -7.810 2.222 6.653 1.00 0.00 C ATOM 178 NE ARG A 11 -9.236 2.663 6.650 1.00 0.00 N ATOM 179 CZ ARG A 11 -9.561 3.746 7.299 1.00 0.00 C ATOM 180 NH1 ARG A 11 -9.585 3.728 8.604 1.00 0.00 N ATOM 181 NH2 ARG A 11 -9.848 4.820 6.615 1.00 0.00 N ATOM 0 H ARG A 11 -6.459 2.646 2.451 1.00 0.00 H new ATOM 0 HA ARG A 11 -4.277 1.191 3.839 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -5.758 0.880 5.847 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -5.214 2.534 5.650 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -7.374 3.245 4.792 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -7.916 1.592 4.581 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -7.722 1.221 7.075 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -7.208 2.884 7.275 1.00 0.00 H new ATOM 0 HE ARG A 11 -9.944 2.126 6.149 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -9.351 2.872 9.107 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -9.838 4.570 9.121 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -9.815 4.799 5.596 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -10.105 5.680 7.100 1.00 0.00 H new ATOM 195 N SER A 12 -5.735 -0.895 3.851 1.00 0.00 N ATOM 196 CA SER A 12 -6.322 -2.208 3.464 1.00 0.00 C ATOM 197 C SER A 12 -6.617 -2.951 4.769 1.00 0.00 C ATOM 198 O SER A 12 -5.947 -2.748 5.761 1.00 0.00 O ATOM 199 CB SER A 12 -5.306 -3.008 2.622 1.00 0.00 C ATOM 200 OG SER A 12 -5.066 -2.278 1.433 1.00 0.00 O ATOM 0 H SER A 12 -5.070 -0.942 4.623 1.00 0.00 H new ATOM 0 HA SER A 12 -7.226 -2.079 2.868 1.00 0.00 H new ATOM 0 HB2 SER A 12 -4.379 -3.152 3.176 1.00 0.00 H new ATOM 0 HB3 SER A 12 -5.697 -3.999 2.391 1.00 0.00 H new ATOM 0 HG SER A 12 -4.421 -2.763 0.876 1.00 0.00 H new ATOM 206 N ALA A 13 -7.603 -3.801 4.744 1.00 0.00 N ATOM 207 CA ALA A 13 -7.961 -4.585 5.971 1.00 0.00 C ATOM 208 C ALA A 13 -7.365 -5.991 5.801 1.00 0.00 C ATOM 209 O ALA A 13 -7.595 -6.887 6.589 1.00 0.00 O ATOM 210 CB ALA A 13 -9.477 -4.650 6.071 1.00 0.00 C ATOM 0 H ALA A 13 -8.182 -3.992 3.926 1.00 0.00 H new ATOM 0 HA ALA A 13 -7.571 -4.127 6.880 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.759 -5.217 6.958 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -9.881 -3.640 6.142 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.879 -5.140 5.184 1.00 0.00 H new ATOM 216 N ASP A 14 -6.602 -6.099 4.745 1.00 0.00 N ATOM 217 CA ASP A 14 -5.897 -7.339 4.341 1.00 0.00 C ATOM 218 C ASP A 14 -4.422 -6.907 4.275 1.00 0.00 C ATOM 219 O ASP A 14 -4.136 -5.725 4.207 1.00 0.00 O ATOM 220 CB ASP A 14 -6.500 -7.758 2.981 1.00 0.00 C ATOM 221 CG ASP A 14 -5.795 -8.990 2.387 1.00 0.00 C ATOM 222 OD1 ASP A 14 -4.704 -8.804 1.874 1.00 0.00 O ATOM 223 OD2 ASP A 14 -6.389 -10.053 2.479 1.00 0.00 O ATOM 0 H ASP A 14 -6.434 -5.319 4.109 1.00 0.00 H new ATOM 0 HA ASP A 14 -5.992 -8.200 5.003 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -7.561 -7.974 3.107 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -6.425 -6.926 2.281 1.00 0.00 H new ATOM 228 N SER A 15 -3.522 -7.854 4.278 1.00 0.00 N ATOM 229 CA SER A 15 -2.071 -7.494 4.228 1.00 0.00 C ATOM 230 C SER A 15 -1.507 -7.528 2.798 1.00 0.00 C ATOM 231 O SER A 15 -0.827 -6.595 2.414 1.00 0.00 O ATOM 232 CB SER A 15 -1.352 -8.480 5.179 1.00 0.00 C ATOM 233 OG SER A 15 -1.510 -9.771 4.606 1.00 0.00 O ATOM 0 H SER A 15 -3.724 -8.853 4.313 1.00 0.00 H new ATOM 0 HA SER A 15 -1.913 -6.465 4.550 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.297 -8.225 5.279 1.00 0.00 H new ATOM 0 HB3 SER A 15 -1.785 -8.442 6.179 1.00 0.00 H new ATOM 0 HG SER A 15 -1.068 -10.437 5.173 1.00 0.00 H new ATOM 239 N SER A 16 -1.777 -8.561 2.037 1.00 0.00 N ATOM 240 CA SER A 16 -1.243 -8.610 0.636 1.00 0.00 C ATOM 241 C SER A 16 -1.731 -7.351 -0.093 1.00 0.00 C ATOM 242 O SER A 16 -0.959 -6.625 -0.681 1.00 0.00 O ATOM 243 CB SER A 16 -1.766 -9.884 -0.055 1.00 0.00 C ATOM 244 OG SER A 16 -1.080 -10.929 0.621 1.00 0.00 O ATOM 0 H SER A 16 -2.338 -9.365 2.319 1.00 0.00 H new ATOM 0 HA SER A 16 -0.153 -8.638 0.625 1.00 0.00 H new ATOM 0 HB2 SER A 16 -2.847 -9.981 0.046 1.00 0.00 H new ATOM 0 HB3 SER A 16 -1.545 -9.882 -1.122 1.00 0.00 H new ATOM 0 HG SER A 16 -1.351 -11.794 0.248 1.00 0.00 H new ATOM 250 N ASN A 17 -3.024 -7.164 -0.011 1.00 0.00 N ATOM 251 CA ASN A 17 -3.755 -6.009 -0.624 1.00 0.00 C ATOM 252 C ASN A 17 -2.982 -4.693 -0.390 1.00 0.00 C ATOM 253 O ASN A 17 -2.950 -3.817 -1.233 1.00 0.00 O ATOM 254 CB ASN A 17 -5.156 -5.976 0.032 1.00 0.00 C ATOM 255 CG ASN A 17 -5.997 -4.751 -0.360 1.00 0.00 C ATOM 256 OD1 ASN A 17 -6.971 -4.431 0.292 1.00 0.00 O ATOM 257 ND2 ASN A 17 -5.672 -4.036 -1.400 1.00 0.00 N ATOM 0 H ASN A 17 -3.640 -7.807 0.488 1.00 0.00 H new ATOM 0 HA ASN A 17 -3.846 -6.122 -1.704 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -5.698 -6.880 -0.245 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -5.040 -5.993 1.116 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -6.232 -3.223 -1.655 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -4.857 -4.290 -1.959 1.00 0.00 H new ATOM 264 N LEU A 18 -2.369 -4.606 0.762 1.00 0.00 N ATOM 265 CA LEU A 18 -1.594 -3.379 1.108 1.00 0.00 C ATOM 266 C LEU A 18 -0.207 -3.377 0.450 1.00 0.00 C ATOM 267 O LEU A 18 0.159 -2.402 -0.178 1.00 0.00 O ATOM 268 CB LEU A 18 -1.478 -3.342 2.629 1.00 0.00 C ATOM 269 CG LEU A 18 -0.881 -2.015 3.141 1.00 0.00 C ATOM 270 CD1 LEU A 18 -1.874 -0.857 2.904 1.00 0.00 C ATOM 271 CD2 LEU A 18 -0.633 -2.152 4.644 1.00 0.00 C ATOM 0 H LEU A 18 -2.372 -5.332 1.478 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.106 -2.492 0.734 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -2.464 -3.487 3.070 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -0.854 -4.171 2.963 1.00 0.00 H new ATOM 0 HG LEU A 18 0.047 -1.802 2.610 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -1.441 0.074 3.270 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -2.080 -0.767 1.837 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.803 -1.059 3.437 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -0.210 -1.224 5.029 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -1.575 -2.359 5.151 1.00 0.00 H new ATOM 0 HD23 LEU A 18 0.064 -2.971 4.825 1.00 0.00 H new ATOM 283 N LYS A 19 0.536 -4.446 0.605 1.00 0.00 N ATOM 284 CA LYS A 19 1.897 -4.498 -0.024 1.00 0.00 C ATOM 285 C LYS A 19 1.736 -4.183 -1.524 1.00 0.00 C ATOM 286 O LYS A 19 2.456 -3.370 -2.067 1.00 0.00 O ATOM 287 CB LYS A 19 2.496 -5.907 0.189 1.00 0.00 C ATOM 288 CG LYS A 19 2.581 -6.250 1.701 1.00 0.00 C ATOM 289 CD LYS A 19 3.482 -5.235 2.462 1.00 0.00 C ATOM 290 CE LYS A 19 3.493 -5.589 3.963 1.00 0.00 C ATOM 291 NZ LYS A 19 4.357 -4.630 4.714 1.00 0.00 N ATOM 0 H LYS A 19 0.265 -5.276 1.133 1.00 0.00 H new ATOM 0 HA LYS A 19 2.572 -3.770 0.426 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.882 -6.649 -0.322 1.00 0.00 H new ATOM 0 HB3 LYS A 19 3.490 -5.955 -0.255 1.00 0.00 H new ATOM 0 HG2 LYS A 19 1.580 -6.247 2.133 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.979 -7.257 1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.496 -5.261 2.063 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.109 -4.221 2.318 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.477 -5.561 4.358 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.861 -6.606 4.101 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.356 -4.879 5.724 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 5.329 -4.677 4.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.989 -3.665 4.595 1.00 0.00 H new ATOM 305 N THR A 20 0.787 -4.835 -2.151 1.00 0.00 N ATOM 306 CA THR A 20 0.520 -4.612 -3.602 1.00 0.00 C ATOM 307 C THR A 20 0.262 -3.117 -3.815 1.00 0.00 C ATOM 308 O THR A 20 0.960 -2.513 -4.606 1.00 0.00 O ATOM 309 CB THR A 20 -0.708 -5.491 -4.010 1.00 0.00 C ATOM 310 OG1 THR A 20 -1.703 -5.311 -3.009 1.00 0.00 O ATOM 311 CG2 THR A 20 -0.327 -6.980 -3.955 1.00 0.00 C ATOM 0 H THR A 20 0.178 -5.523 -1.709 1.00 0.00 H new ATOM 0 HA THR A 20 1.365 -4.901 -4.227 1.00 0.00 H new ATOM 0 HB THR A 20 -1.041 -5.211 -5.009 1.00 0.00 H new ATOM 0 HG1 THR A 20 -1.507 -5.892 -2.245 1.00 0.00 H new ATOM 0 HG21 THR A 20 -1.187 -7.586 -4.240 1.00 0.00 H new ATOM 0 HG22 THR A 20 0.496 -7.171 -4.644 1.00 0.00 H new ATOM 0 HG23 THR A 20 -0.020 -7.240 -2.942 1.00 0.00 H new ATOM 319 N HIS A 21 -0.715 -2.566 -3.126 1.00 0.00 N ATOM 320 CA HIS A 21 -1.044 -1.102 -3.252 1.00 0.00 C ATOM 321 C HIS A 21 0.272 -0.310 -3.368 1.00 0.00 C ATOM 322 O HIS A 21 0.477 0.409 -4.324 1.00 0.00 O ATOM 323 CB HIS A 21 -1.868 -0.686 -1.998 1.00 0.00 C ATOM 324 CG HIS A 21 -1.882 0.835 -1.794 1.00 0.00 C ATOM 325 ND1 HIS A 21 -2.846 1.660 -2.077 1.00 0.00 N ATOM 326 CD2 HIS A 21 -0.887 1.630 -1.267 1.00 0.00 C ATOM 327 CE1 HIS A 21 -2.495 2.872 -1.754 1.00 0.00 C ATOM 328 NE2 HIS A 21 -1.289 2.874 -1.251 1.00 0.00 N ATOM 0 H HIS A 21 -1.308 -3.076 -2.471 1.00 0.00 H new ATOM 0 HA HIS A 21 -1.638 -0.893 -4.142 1.00 0.00 H new ATOM 0 HB2 HIS A 21 -2.891 -1.047 -2.101 1.00 0.00 H new ATOM 0 HB3 HIS A 21 -1.449 -1.166 -1.114 1.00 0.00 H new ATOM 0 HD1 HIS A 21 -3.741 1.398 -2.489 1.00 0.00 H new ATOM 0 HD2 HIS A 21 0.074 1.280 -0.921 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -3.112 3.749 -1.883 1.00 0.00 H new ATOM 336 N ILE A 22 1.125 -0.472 -2.387 1.00 0.00 N ATOM 337 CA ILE A 22 2.426 0.249 -2.411 1.00 0.00 C ATOM 338 C ILE A 22 3.207 -0.031 -3.707 1.00 0.00 C ATOM 339 O ILE A 22 3.575 0.899 -4.393 1.00 0.00 O ATOM 340 CB ILE A 22 3.264 -0.168 -1.148 1.00 0.00 C ATOM 341 CG1 ILE A 22 2.502 0.290 0.121 1.00 0.00 C ATOM 342 CG2 ILE A 22 4.651 0.535 -1.214 1.00 0.00 C ATOM 343 CD1 ILE A 22 3.125 -0.313 1.393 1.00 0.00 C ATOM 0 H ILE A 22 0.974 -1.071 -1.575 1.00 0.00 H new ATOM 0 HA ILE A 22 2.235 1.322 -2.385 1.00 0.00 H new ATOM 0 HB ILE A 22 3.407 -1.248 -1.119 1.00 0.00 H new ATOM 0 HG12 ILE A 22 2.519 1.378 0.185 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.456 -0.009 0.048 1.00 0.00 H new ATOM 0 HG21 ILE A 22 5.243 0.254 -0.343 1.00 0.00 H new ATOM 0 HG22 ILE A 22 5.172 0.228 -2.121 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.511 1.616 -1.224 1.00 0.00 H new ATOM 0 HD11 ILE A 22 2.569 0.027 2.267 1.00 0.00 H new ATOM 0 HD12 ILE A 22 3.085 -1.401 1.337 1.00 0.00 H new ATOM 0 HD13 ILE A 22 4.163 0.008 1.477 1.00 0.00 H new ATOM 355 N LYS A 23 3.434 -1.279 -4.015 1.00 0.00 N ATOM 356 CA LYS A 23 4.188 -1.650 -5.261 1.00 0.00 C ATOM 357 C LYS A 23 3.706 -0.945 -6.537 1.00 0.00 C ATOM 358 O LYS A 23 4.514 -0.637 -7.392 1.00 0.00 O ATOM 359 CB LYS A 23 4.101 -3.191 -5.419 1.00 0.00 C ATOM 360 CG LYS A 23 4.794 -3.803 -4.183 1.00 0.00 C ATOM 361 CD LYS A 23 4.581 -5.324 -4.164 1.00 0.00 C ATOM 362 CE LYS A 23 5.118 -5.844 -2.822 1.00 0.00 C ATOM 363 NZ LYS A 23 5.209 -7.331 -2.826 1.00 0.00 N ATOM 0 H LYS A 23 3.127 -2.073 -3.452 1.00 0.00 H new ATOM 0 HA LYS A 23 5.217 -1.311 -5.138 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.062 -3.516 -5.481 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.591 -3.514 -6.337 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.860 -3.577 -4.204 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.391 -3.359 -3.272 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.524 -5.565 -4.274 1.00 0.00 H new ATOM 0 HD3 LYS A 23 5.104 -5.796 -4.996 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.102 -5.416 -2.629 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.464 -5.518 -2.013 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.574 -7.659 -1.909 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.265 -7.736 -2.988 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.852 -7.637 -3.584 1.00 0.00 H new ATOM 377 N THR A 24 2.422 -0.699 -6.637 1.00 0.00 N ATOM 378 CA THR A 24 1.891 -0.016 -7.864 1.00 0.00 C ATOM 379 C THR A 24 1.726 1.506 -7.763 1.00 0.00 C ATOM 380 O THR A 24 1.889 2.189 -8.757 1.00 0.00 O ATOM 381 CB THR A 24 0.527 -0.702 -8.242 1.00 0.00 C ATOM 382 OG1 THR A 24 -0.062 0.053 -9.297 1.00 0.00 O ATOM 383 CG2 THR A 24 -0.533 -0.670 -7.140 1.00 0.00 C ATOM 0 H THR A 24 1.724 -0.937 -5.932 1.00 0.00 H new ATOM 0 HA THR A 24 2.644 -0.138 -8.643 1.00 0.00 H new ATOM 0 HB THR A 24 0.778 -1.737 -8.473 1.00 0.00 H new ATOM 0 HG1 THR A 24 -0.915 -0.355 -9.554 1.00 0.00 H new ATOM 0 HG21 THR A 24 -1.438 -1.166 -7.491 1.00 0.00 H new ATOM 0 HG22 THR A 24 -0.156 -1.186 -6.257 1.00 0.00 H new ATOM 0 HG23 THR A 24 -0.762 0.365 -6.885 1.00 0.00 H new ATOM 391 N LYS A 25 1.420 2.007 -6.601 1.00 0.00 N ATOM 392 CA LYS A 25 1.242 3.487 -6.455 1.00 0.00 C ATOM 393 C LYS A 25 2.458 4.253 -5.905 1.00 0.00 C ATOM 394 O LYS A 25 2.470 5.462 -6.039 1.00 0.00 O ATOM 395 CB LYS A 25 0.041 3.780 -5.523 1.00 0.00 C ATOM 396 CG LYS A 25 -1.195 2.915 -5.890 1.00 0.00 C ATOM 397 CD LYS A 25 -2.485 3.604 -5.373 1.00 0.00 C ATOM 398 CE LYS A 25 -3.666 2.620 -5.424 1.00 0.00 C ATOM 399 NZ LYS A 25 -3.968 2.211 -6.828 1.00 0.00 N ATOM 0 H LYS A 25 1.285 1.465 -5.748 1.00 0.00 H new ATOM 0 HA LYS A 25 1.085 3.843 -7.473 1.00 0.00 H new ATOM 0 HB2 LYS A 25 0.327 3.586 -4.489 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -0.221 4.836 -5.588 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -1.250 2.781 -6.970 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -1.100 1.922 -5.451 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -2.336 3.953 -4.351 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -2.706 4.482 -5.980 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -3.434 1.738 -4.827 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -4.547 3.082 -4.980 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -4.800 1.588 -6.837 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -4.163 3.056 -7.402 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -3.152 1.704 -7.225 1.00 0.00 H new ATOM 413 N HIS A 26 3.431 3.593 -5.314 1.00 0.00 N ATOM 414 CA HIS A 26 4.613 4.340 -4.771 1.00 0.00 C ATOM 415 C HIS A 26 5.972 3.831 -5.278 1.00 0.00 C ATOM 416 O HIS A 26 6.858 3.529 -4.501 1.00 0.00 O ATOM 417 CB HIS A 26 4.560 4.258 -3.240 1.00 0.00 C ATOM 418 CG HIS A 26 3.226 4.776 -2.704 1.00 0.00 C ATOM 419 ND1 HIS A 26 2.753 5.982 -2.809 1.00 0.00 N ATOM 420 CD2 HIS A 26 2.261 4.087 -1.996 1.00 0.00 C ATOM 421 CE1 HIS A 26 1.598 6.058 -2.223 1.00 0.00 C ATOM 422 NE2 HIS A 26 1.276 4.894 -1.712 1.00 0.00 N ATOM 0 H HIS A 26 3.457 2.581 -5.186 1.00 0.00 H new ATOM 0 HA HIS A 26 4.541 5.368 -5.127 1.00 0.00 H new ATOM 0 HB2 HIS A 26 4.706 3.225 -2.923 1.00 0.00 H new ATOM 0 HB3 HIS A 26 5.377 4.840 -2.814 1.00 0.00 H new ATOM 0 HD1 HIS A 26 3.221 6.755 -3.282 1.00 0.00 H new ATOM 0 HD2 HIS A 26 2.313 3.044 -1.721 1.00 0.00 H new ATOM 0 HE1 HIS A 26 0.991 6.949 -2.165 1.00 0.00 H new