USER MOD reduce.3.24.130724 H: found=0, std=0, add=192, rem=0, adj=13 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 17 ASN : amide:sc= 0.353 K(o=0.73,f=0.055) USER MOD Set 1.2: A 20 THR OG1 : rot 158:sc= 0.375 USER MOD Set 2.1: A 15 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 16 SER OG : rot 180:sc= 0 USER MOD Set 3.1: A 5 CYS SG : rot 152:sc= -0.415 USER MOD Set 3.2: A 8 CYS SG : rot -40:sc= -2.74! USER MOD Set 3.3: A 21 HIS : no HE2:sc= -1.91 K(o=-6.8,f=-8!) USER MOD Set 3.4: A 26 HIS : no HD1:sc= -1.74 K(o=-6.8,f=-8.3) USER MOD Set 4.1: A 6 GLN : amide:sc= 0.504 X(o=0.93,f=0.53) USER MOD Set 4.2: A 7 TYR OH : rot 180:sc= 0.426 USER MOD Single : A 3 TYR OH : rot 180:sc= 0 USER MOD Single : A 4 GLN :FLIP amide:sc= -1.75 F(o=-3.2,f=-1.8) USER MOD Single : A 12 SER OG : rot 128:sc= 0.549 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 136:sc= -0.0675 (180deg=-0.39) USER MOD Single : A 24 THR OG1 : rot 96:sc= 0.438 USER MOD Single : A 25 LYS NZ :NH3+ 159:sc= -0.0988 (180deg=-0.562) USER MOD ----------------------------------------------------------------- ATOM 39 N TYR A 3 -7.300 5.853 0.056 1.00 0.00 N ATOM 40 CA TYR A 3 -6.851 4.684 -0.756 1.00 0.00 C ATOM 41 C TYR A 3 -6.991 3.405 0.065 1.00 0.00 C ATOM 42 O TYR A 3 -6.970 3.462 1.277 1.00 0.00 O ATOM 43 CB TYR A 3 -5.397 4.893 -1.128 1.00 0.00 C ATOM 44 CG TYR A 3 -5.187 6.302 -1.718 1.00 0.00 C ATOM 45 CD1 TYR A 3 -5.803 6.713 -2.886 1.00 0.00 C ATOM 46 CD2 TYR A 3 -4.360 7.185 -1.057 1.00 0.00 C ATOM 47 CE1 TYR A 3 -5.589 7.987 -3.374 1.00 0.00 C ATOM 48 CE2 TYR A 3 -4.143 8.457 -1.543 1.00 0.00 C ATOM 49 CZ TYR A 3 -4.759 8.868 -2.706 1.00 0.00 C ATOM 50 OH TYR A 3 -4.545 10.142 -3.189 1.00 0.00 O ATOM 0 HA TYR A 3 -7.460 4.595 -1.655 1.00 0.00 H new ATOM 0 HB2 TYR A 3 -4.768 4.764 -0.247 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -5.089 4.139 -1.853 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -6.454 6.035 -3.418 1.00 0.00 H new ATOM 0 HD2 TYR A 3 -3.874 6.875 -0.144 1.00 0.00 H new ATOM 0 HE1 TYR A 3 -6.075 8.298 -4.287 1.00 0.00 H new ATOM 0 HE2 TYR A 3 -3.489 9.133 -1.012 1.00 0.00 H new ATOM 0 HH TYR A 3 -3.935 10.621 -2.590 1.00 0.00 H new ATOM 60 N GLN A 4 -7.119 2.300 -0.628 1.00 0.00 N ATOM 61 CA GLN A 4 -7.258 0.975 0.052 1.00 0.00 C ATOM 62 C GLN A 4 -6.110 0.111 -0.498 1.00 0.00 C ATOM 63 O GLN A 4 -5.763 0.189 -1.661 1.00 0.00 O ATOM 64 CB GLN A 4 -8.659 0.400 -0.297 1.00 0.00 C ATOM 65 CG GLN A 4 -9.115 -0.660 0.745 1.00 0.00 C ATOM 66 CD GLN A 4 -8.347 -1.973 0.617 1.00 0.00 C ATOM 67 OE1 GLN A 4 -7.522 -2.320 1.565 1.00 0.00 O flip ATOM 68 NE2 GLN A 4 -8.493 -2.693 -0.350 1.00 0.00 N flip ATOM 0 H GLN A 4 -7.133 2.260 -1.647 1.00 0.00 H new ATOM 0 HA GLN A 4 -7.193 1.023 1.139 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -9.387 1.210 -0.336 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -8.632 -0.051 -1.289 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -8.979 -0.259 1.750 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -10.181 -0.852 0.620 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -9.138 -2.424 -1.093 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -7.971 -3.567 -0.419 1.00 0.00 H new ATOM 77 N CYS A 5 -5.559 -0.693 0.370 1.00 0.00 N ATOM 78 CA CYS A 5 -4.428 -1.602 0.010 1.00 0.00 C ATOM 79 C CYS A 5 -4.899 -2.837 -0.779 1.00 0.00 C ATOM 80 O CYS A 5 -5.980 -3.339 -0.546 1.00 0.00 O ATOM 81 CB CYS A 5 -3.767 -1.994 1.331 1.00 0.00 C ATOM 82 SG CYS A 5 -2.351 -3.113 1.260 1.00 0.00 S ATOM 0 H CYS A 5 -5.854 -0.761 1.344 1.00 0.00 H new ATOM 0 HA CYS A 5 -3.724 -1.098 -0.652 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -3.447 -1.080 1.831 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -4.527 -2.454 1.963 1.00 0.00 H new ATOM 0 HG CYS A 5 -1.575 -2.896 2.280 1.00 0.00 H new ATOM 87 N GLN A 6 -4.064 -3.297 -1.682 1.00 0.00 N ATOM 88 CA GLN A 6 -4.414 -4.494 -2.519 1.00 0.00 C ATOM 89 C GLN A 6 -3.613 -5.736 -2.099 1.00 0.00 C ATOM 90 O GLN A 6 -3.239 -6.568 -2.904 1.00 0.00 O ATOM 91 CB GLN A 6 -4.141 -4.142 -4.011 1.00 0.00 C ATOM 92 CG GLN A 6 -2.702 -3.598 -4.201 1.00 0.00 C ATOM 93 CD GLN A 6 -2.423 -3.340 -5.688 1.00 0.00 C ATOM 94 OE1 GLN A 6 -3.266 -2.861 -6.421 1.00 0.00 O ATOM 95 NE2 GLN A 6 -1.251 -3.636 -6.180 1.00 0.00 N ATOM 0 H GLN A 6 -3.148 -2.892 -1.877 1.00 0.00 H new ATOM 0 HA GLN A 6 -5.467 -4.737 -2.375 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -4.283 -5.029 -4.629 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -4.862 -3.398 -4.350 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -2.577 -2.675 -3.635 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -1.980 -4.314 -3.807 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -0.532 -4.039 -5.579 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -1.054 -3.465 -7.166 1.00 0.00 H new ATOM 104 N TYR A 7 -3.385 -5.799 -0.814 1.00 0.00 N ATOM 105 CA TYR A 7 -2.631 -6.923 -0.182 1.00 0.00 C ATOM 106 C TYR A 7 -3.470 -7.328 1.035 1.00 0.00 C ATOM 107 O TYR A 7 -3.827 -8.479 1.200 1.00 0.00 O ATOM 108 CB TYR A 7 -1.240 -6.396 0.198 1.00 0.00 C ATOM 109 CG TYR A 7 -0.575 -5.842 -1.073 1.00 0.00 C ATOM 110 CD1 TYR A 7 -0.255 -6.682 -2.123 1.00 0.00 C ATOM 111 CD2 TYR A 7 -0.302 -4.494 -1.193 1.00 0.00 C ATOM 112 CE1 TYR A 7 0.327 -6.182 -3.267 1.00 0.00 C ATOM 113 CE2 TYR A 7 0.282 -3.995 -2.340 1.00 0.00 C ATOM 114 CZ TYR A 7 0.600 -4.838 -3.385 1.00 0.00 C ATOM 115 OH TYR A 7 1.177 -4.350 -4.539 1.00 0.00 O ATOM 0 H TYR A 7 -3.703 -5.091 -0.152 1.00 0.00 H new ATOM 0 HA TYR A 7 -2.479 -7.789 -0.826 1.00 0.00 H new ATOM 0 HB2 TYR A 7 -1.322 -5.616 0.955 1.00 0.00 H new ATOM 0 HB3 TYR A 7 -0.635 -7.194 0.627 1.00 0.00 H new ATOM 0 HD1 TYR A 7 -0.463 -7.739 -2.046 1.00 0.00 H new ATOM 0 HD2 TYR A 7 -0.548 -3.824 -0.382 1.00 0.00 H new ATOM 0 HE1 TYR A 7 0.571 -6.851 -4.079 1.00 0.00 H new ATOM 0 HE2 TYR A 7 0.491 -2.938 -2.420 1.00 0.00 H new ATOM 0 HH TYR A 7 1.301 -3.381 -4.458 1.00 0.00 H new ATOM 125 N CYS A 8 -3.746 -6.343 1.853 1.00 0.00 N ATOM 126 CA CYS A 8 -4.562 -6.537 3.093 1.00 0.00 C ATOM 127 C CYS A 8 -5.718 -5.541 2.999 1.00 0.00 C ATOM 128 O CYS A 8 -5.958 -4.952 1.961 1.00 0.00 O ATOM 129 CB CYS A 8 -3.757 -6.216 4.360 1.00 0.00 C ATOM 130 SG CYS A 8 -3.330 -4.482 4.661 1.00 0.00 S ATOM 0 H CYS A 8 -3.430 -5.384 1.708 1.00 0.00 H new ATOM 0 HA CYS A 8 -4.890 -7.574 3.160 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -4.323 -6.577 5.219 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -2.831 -6.789 4.325 1.00 0.00 H new ATOM 0 HG CYS A 8 -2.996 -3.916 3.539 1.00 0.00 H new ATOM 135 N GLU A 9 -6.399 -5.373 4.101 1.00 0.00 N ATOM 136 CA GLU A 9 -7.548 -4.421 4.120 1.00 0.00 C ATOM 137 C GLU A 9 -7.134 -3.216 4.972 1.00 0.00 C ATOM 138 O GLU A 9 -7.684 -2.922 6.017 1.00 0.00 O ATOM 139 CB GLU A 9 -8.794 -5.146 4.706 1.00 0.00 C ATOM 140 CG GLU A 9 -10.053 -4.248 4.482 1.00 0.00 C ATOM 141 CD GLU A 9 -10.323 -3.937 2.982 1.00 0.00 C ATOM 142 OE1 GLU A 9 -9.864 -4.679 2.127 1.00 0.00 O ATOM 143 OE2 GLU A 9 -10.997 -2.942 2.770 1.00 0.00 O ATOM 0 H GLU A 9 -6.212 -5.850 4.983 1.00 0.00 H new ATOM 0 HA GLU A 9 -7.808 -4.075 3.120 1.00 0.00 H new ATOM 0 HB2 GLU A 9 -8.930 -6.113 4.222 1.00 0.00 H new ATOM 0 HB3 GLU A 9 -8.653 -5.339 5.769 1.00 0.00 H new ATOM 0 HG2 GLU A 9 -10.926 -4.744 4.907 1.00 0.00 H new ATOM 0 HG3 GLU A 9 -9.924 -3.311 5.024 1.00 0.00 H new ATOM 150 N PHE A 10 -6.136 -2.556 4.442 1.00 0.00 N ATOM 151 CA PHE A 10 -5.542 -1.338 5.073 1.00 0.00 C ATOM 152 C PHE A 10 -5.897 -0.136 4.210 1.00 0.00 C ATOM 153 O PHE A 10 -5.445 -0.040 3.089 1.00 0.00 O ATOM 154 CB PHE A 10 -3.999 -1.478 5.148 1.00 0.00 C ATOM 155 CG PHE A 10 -3.329 -0.169 5.634 1.00 0.00 C ATOM 156 CD1 PHE A 10 -3.158 0.071 6.985 1.00 0.00 C ATOM 157 CD2 PHE A 10 -2.895 0.791 4.729 1.00 0.00 C ATOM 158 CE1 PHE A 10 -2.569 1.242 7.424 1.00 0.00 C ATOM 159 CE2 PHE A 10 -2.308 1.961 5.172 1.00 0.00 C ATOM 160 CZ PHE A 10 -2.146 2.187 6.515 1.00 0.00 C ATOM 0 H PHE A 10 -5.692 -2.823 3.563 1.00 0.00 H new ATOM 0 HA PHE A 10 -5.933 -1.214 6.083 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.740 -2.293 5.824 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -3.609 -1.743 4.165 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.488 -0.664 7.704 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -3.017 0.622 3.669 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -2.440 1.417 8.482 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -1.976 2.700 4.458 1.00 0.00 H new ATOM 0 HZ PHE A 10 -1.688 3.103 6.859 1.00 0.00 H new ATOM 170 N ARG A 11 -6.701 0.734 4.758 1.00 0.00 N ATOM 171 CA ARG A 11 -7.100 1.953 3.996 1.00 0.00 C ATOM 172 C ARG A 11 -6.630 3.148 4.808 1.00 0.00 C ATOM 173 O ARG A 11 -6.829 3.225 6.006 1.00 0.00 O ATOM 174 CB ARG A 11 -8.636 2.012 3.801 1.00 0.00 C ATOM 175 CG ARG A 11 -9.446 1.853 5.101 1.00 0.00 C ATOM 176 CD ARG A 11 -10.952 1.934 4.757 1.00 0.00 C ATOM 177 NE ARG A 11 -11.233 3.276 4.154 1.00 0.00 N ATOM 178 CZ ARG A 11 -11.767 3.368 2.963 1.00 0.00 C ATOM 179 NH1 ARG A 11 -11.019 3.226 1.902 1.00 0.00 N ATOM 180 NH2 ARG A 11 -13.046 3.612 2.873 1.00 0.00 N ATOM 0 H ARG A 11 -7.097 0.655 5.695 1.00 0.00 H new ATOM 0 HA ARG A 11 -6.652 1.945 3.002 1.00 0.00 H new ATOM 0 HB2 ARG A 11 -8.896 2.965 3.339 1.00 0.00 H new ATOM 0 HB3 ARG A 11 -8.932 1.228 3.104 1.00 0.00 H new ATOM 0 HG2 ARG A 11 -9.217 0.899 5.575 1.00 0.00 H new ATOM 0 HG3 ARG A 11 -9.178 2.635 5.812 1.00 0.00 H new ATOM 0 HD2 ARG A 11 -11.224 1.142 4.060 1.00 0.00 H new ATOM 0 HD3 ARG A 11 -11.553 1.789 5.654 1.00 0.00 H new ATOM 0 HE ARG A 11 -11.007 4.123 4.675 1.00 0.00 H new ATOM 0 HH11 ARG A 11 -10.020 3.044 2.003 1.00 0.00 H new ATOM 0 HH12 ARG A 11 -11.433 3.297 0.973 1.00 0.00 H new ATOM 0 HH21 ARG A 11 -13.604 3.726 3.719 1.00 0.00 H new ATOM 0 HH22 ARG A 11 -13.487 3.689 1.957 1.00 0.00 H new ATOM 194 N SER A 12 -6.006 4.051 4.102 1.00 0.00 N ATOM 195 CA SER A 12 -5.466 5.290 4.732 1.00 0.00 C ATOM 196 C SER A 12 -5.693 6.455 3.765 1.00 0.00 C ATOM 197 O SER A 12 -6.086 6.232 2.639 1.00 0.00 O ATOM 198 CB SER A 12 -3.979 4.971 5.035 1.00 0.00 C ATOM 199 OG SER A 12 -4.082 4.025 6.084 1.00 0.00 O ATOM 0 H SER A 12 -5.845 3.981 3.097 1.00 0.00 H new ATOM 0 HA SER A 12 -5.951 5.588 5.661 1.00 0.00 H new ATOM 0 HB2 SER A 12 -3.466 4.560 4.166 1.00 0.00 H new ATOM 0 HB3 SER A 12 -3.426 5.859 5.341 1.00 0.00 H new ATOM 0 HG SER A 12 -3.563 3.226 5.856 1.00 0.00 H new ATOM 205 N ALA A 13 -5.447 7.657 4.213 1.00 0.00 N ATOM 206 CA ALA A 13 -5.646 8.845 3.324 1.00 0.00 C ATOM 207 C ALA A 13 -4.280 9.459 3.050 1.00 0.00 C ATOM 208 O ALA A 13 -4.098 10.662 3.093 1.00 0.00 O ATOM 209 CB ALA A 13 -6.576 9.838 4.048 1.00 0.00 C ATOM 0 H ALA A 13 -5.117 7.870 5.154 1.00 0.00 H new ATOM 0 HA ALA A 13 -6.105 8.572 2.374 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -6.735 10.713 3.418 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -7.533 9.358 4.251 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -6.118 10.146 4.988 1.00 0.00 H new ATOM 215 N ASP A 14 -3.351 8.577 2.773 1.00 0.00 N ATOM 216 CA ASP A 14 -1.961 9.021 2.483 1.00 0.00 C ATOM 217 C ASP A 14 -1.372 8.244 1.292 1.00 0.00 C ATOM 218 O ASP A 14 -1.891 7.227 0.878 1.00 0.00 O ATOM 219 CB ASP A 14 -1.125 8.797 3.781 1.00 0.00 C ATOM 220 CG ASP A 14 -0.069 9.896 4.018 1.00 0.00 C ATOM 221 OD1 ASP A 14 0.073 10.779 3.186 1.00 0.00 O ATOM 222 OD2 ASP A 14 0.553 9.773 5.061 1.00 0.00 O ATOM 0 H ASP A 14 -3.500 7.569 2.736 1.00 0.00 H new ATOM 0 HA ASP A 14 -1.943 10.074 2.201 1.00 0.00 H new ATOM 0 HB2 ASP A 14 -1.798 8.758 4.637 1.00 0.00 H new ATOM 0 HB3 ASP A 14 -0.627 7.829 3.723 1.00 0.00 H new ATOM 227 N SER A 15 -0.287 8.767 0.792 1.00 0.00 N ATOM 228 CA SER A 15 0.460 8.178 -0.368 1.00 0.00 C ATOM 229 C SER A 15 1.804 7.777 0.223 1.00 0.00 C ATOM 230 O SER A 15 2.303 6.692 0.011 1.00 0.00 O ATOM 231 CB SER A 15 0.585 9.266 -1.459 1.00 0.00 C ATOM 232 OG SER A 15 1.721 8.898 -2.232 1.00 0.00 O ATOM 0 H SER A 15 0.136 9.621 1.156 1.00 0.00 H new ATOM 0 HA SER A 15 -0.020 7.320 -0.838 1.00 0.00 H new ATOM 0 HB2 SER A 15 -0.313 9.309 -2.076 1.00 0.00 H new ATOM 0 HB3 SER A 15 0.715 10.253 -1.016 1.00 0.00 H new ATOM 0 HG SER A 15 1.855 9.553 -2.949 1.00 0.00 H new ATOM 238 N SER A 16 2.335 8.708 0.955 1.00 0.00 N ATOM 239 CA SER A 16 3.637 8.555 1.654 1.00 0.00 C ATOM 240 C SER A 16 3.028 8.807 3.042 1.00 0.00 C ATOM 241 O SER A 16 2.597 9.919 3.264 1.00 0.00 O ATOM 242 CB SER A 16 4.580 9.668 1.169 1.00 0.00 C ATOM 243 OG SER A 16 4.546 9.529 -0.247 1.00 0.00 O ATOM 0 H SER A 16 1.896 9.616 1.105 1.00 0.00 H new ATOM 0 HA SER A 16 4.238 7.652 1.547 1.00 0.00 H new ATOM 0 HB2 SER A 16 4.237 10.653 1.485 1.00 0.00 H new ATOM 0 HB3 SER A 16 5.589 9.541 1.562 1.00 0.00 H new ATOM 0 HG SER A 16 5.124 10.206 -0.656 1.00 0.00 H new ATOM 249 N ASN A 17 2.977 7.899 3.990 1.00 0.00 N ATOM 250 CA ASN A 17 3.508 6.502 3.912 1.00 0.00 C ATOM 251 C ASN A 17 2.587 5.307 3.570 1.00 0.00 C ATOM 252 O ASN A 17 2.576 4.316 4.279 1.00 0.00 O ATOM 253 CB ASN A 17 4.206 6.285 5.278 1.00 0.00 C ATOM 254 CG ASN A 17 5.419 7.215 5.373 1.00 0.00 C ATOM 255 OD1 ASN A 17 6.343 7.116 4.592 1.00 0.00 O ATOM 256 ND2 ASN A 17 5.452 8.127 6.306 1.00 0.00 N ATOM 0 H ASN A 17 2.548 8.097 4.894 1.00 0.00 H new ATOM 0 HA ASN A 17 4.133 6.476 3.020 1.00 0.00 H new ATOM 0 HB2 ASN A 17 3.511 6.489 6.092 1.00 0.00 H new ATOM 0 HB3 ASN A 17 4.520 5.246 5.379 1.00 0.00 H new ATOM 0 HD21 ASN A 17 6.253 8.755 6.378 1.00 0.00 H new ATOM 0 HD22 ASN A 17 4.677 8.212 6.963 1.00 0.00 H new ATOM 263 N LEU A 18 1.838 5.409 2.500 1.00 0.00 N ATOM 264 CA LEU A 18 0.943 4.256 2.121 1.00 0.00 C ATOM 265 C LEU A 18 1.825 3.317 1.274 1.00 0.00 C ATOM 266 O LEU A 18 1.759 2.110 1.388 1.00 0.00 O ATOM 267 CB LEU A 18 -0.259 4.750 1.291 1.00 0.00 C ATOM 268 CG LEU A 18 -1.042 3.542 0.660 1.00 0.00 C ATOM 269 CD1 LEU A 18 -1.540 2.528 1.735 1.00 0.00 C ATOM 270 CD2 LEU A 18 -2.272 4.092 -0.089 1.00 0.00 C ATOM 0 H LEU A 18 1.802 6.219 1.881 1.00 0.00 H new ATOM 0 HA LEU A 18 0.537 3.756 3.000 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -0.929 5.331 1.925 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.089 5.415 0.501 1.00 0.00 H new ATOM 0 HG LEU A 18 -0.359 3.018 -0.008 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -2.074 1.713 1.247 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -0.686 2.126 2.280 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -2.209 3.035 2.431 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -2.827 3.266 -0.533 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -2.915 4.626 0.610 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -1.945 4.773 -0.874 1.00 0.00 H new ATOM 282 N LYS A 19 2.641 3.892 0.431 1.00 0.00 N ATOM 283 CA LYS A 19 3.553 3.080 -0.429 1.00 0.00 C ATOM 284 C LYS A 19 4.506 2.408 0.558 1.00 0.00 C ATOM 285 O LYS A 19 4.856 1.253 0.418 1.00 0.00 O ATOM 286 CB LYS A 19 4.300 4.026 -1.382 1.00 0.00 C ATOM 287 CG LYS A 19 5.225 3.241 -2.348 1.00 0.00 C ATOM 288 CD LYS A 19 4.423 2.281 -3.267 1.00 0.00 C ATOM 289 CE LYS A 19 3.396 3.061 -4.117 1.00 0.00 C ATOM 290 NZ LYS A 19 2.716 2.132 -5.059 1.00 0.00 N ATOM 0 H LYS A 19 2.716 4.901 0.300 1.00 0.00 H new ATOM 0 HA LYS A 19 3.041 2.342 -1.046 1.00 0.00 H new ATOM 0 HB2 LYS A 19 3.580 4.608 -1.958 1.00 0.00 H new ATOM 0 HB3 LYS A 19 4.893 4.734 -0.803 1.00 0.00 H new ATOM 0 HG2 LYS A 19 5.789 3.944 -2.961 1.00 0.00 H new ATOM 0 HG3 LYS A 19 5.951 2.668 -1.770 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.108 1.741 -3.921 1.00 0.00 H new ATOM 0 HD3 LYS A 19 3.908 1.536 -2.660 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.661 3.539 -3.469 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.896 3.855 -4.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.025 2.660 -5.630 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.422 1.695 -5.686 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 2.225 1.390 -4.521 1.00 0.00 H new ATOM 304 N THR A 20 4.901 3.169 1.548 1.00 0.00 N ATOM 305 CA THR A 20 5.824 2.628 2.581 1.00 0.00 C ATOM 306 C THR A 20 5.080 1.484 3.275 1.00 0.00 C ATOM 307 O THR A 20 5.712 0.499 3.591 1.00 0.00 O ATOM 308 CB THR A 20 6.169 3.729 3.579 1.00 0.00 C ATOM 309 OG1 THR A 20 6.797 4.733 2.794 1.00 0.00 O ATOM 310 CG2 THR A 20 7.248 3.280 4.583 1.00 0.00 C ATOM 0 H THR A 20 4.622 4.141 1.682 1.00 0.00 H new ATOM 0 HA THR A 20 6.756 2.270 2.144 1.00 0.00 H new ATOM 0 HB THR A 20 5.273 4.029 4.122 1.00 0.00 H new ATOM 0 HG1 THR A 20 6.732 5.596 3.254 1.00 0.00 H new ATOM 0 HG21 THR A 20 7.463 4.095 5.275 1.00 0.00 H new ATOM 0 HG22 THR A 20 6.889 2.415 5.141 1.00 0.00 H new ATOM 0 HG23 THR A 20 8.157 3.012 4.045 1.00 0.00 H new ATOM 318 N HIS A 21 3.789 1.638 3.501 1.00 0.00 N ATOM 319 CA HIS A 21 3.001 0.545 4.166 1.00 0.00 C ATOM 320 C HIS A 21 3.201 -0.701 3.284 1.00 0.00 C ATOM 321 O HIS A 21 3.710 -1.691 3.765 1.00 0.00 O ATOM 322 CB HIS A 21 1.484 0.948 4.243 1.00 0.00 C ATOM 323 CG HIS A 21 0.609 -0.293 4.486 1.00 0.00 C ATOM 324 ND1 HIS A 21 0.352 -0.833 5.629 1.00 0.00 N ATOM 325 CD2 HIS A 21 -0.057 -1.094 3.572 1.00 0.00 C ATOM 326 CE1 HIS A 21 -0.400 -1.877 5.464 1.00 0.00 C ATOM 327 NE2 HIS A 21 -0.676 -2.076 4.199 1.00 0.00 N ATOM 0 H HIS A 21 3.252 2.469 3.254 1.00 0.00 H new ATOM 0 HA HIS A 21 3.330 0.360 5.189 1.00 0.00 H new ATOM 0 HB2 HIS A 21 1.334 1.669 5.046 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.184 1.436 3.316 1.00 0.00 H new ATOM 0 HD1 HIS A 21 0.690 -0.490 6.528 1.00 0.00 H new ATOM 0 HD2 HIS A 21 -0.068 -0.937 2.503 1.00 0.00 H new ATOM 0 HE1 HIS A 21 -0.754 -2.504 6.269 1.00 0.00 H new ATOM 335 N ILE A 22 2.797 -0.619 2.036 1.00 0.00 N ATOM 336 CA ILE A 22 2.949 -1.767 1.079 1.00 0.00 C ATOM 337 C ILE A 22 4.307 -2.469 1.266 1.00 0.00 C ATOM 338 O ILE A 22 4.363 -3.674 1.391 1.00 0.00 O ATOM 339 CB ILE A 22 2.770 -1.203 -0.374 1.00 0.00 C ATOM 340 CG1 ILE A 22 1.282 -0.764 -0.529 1.00 0.00 C ATOM 341 CG2 ILE A 22 3.140 -2.292 -1.417 1.00 0.00 C ATOM 342 CD1 ILE A 22 1.031 -0.078 -1.889 1.00 0.00 C ATOM 0 H ILE A 22 2.360 0.210 1.633 1.00 0.00 H new ATOM 0 HA ILE A 22 2.191 -2.527 1.270 1.00 0.00 H new ATOM 0 HB ILE A 22 3.428 -0.351 -0.543 1.00 0.00 H new ATOM 0 HG12 ILE A 22 0.633 -1.635 -0.435 1.00 0.00 H new ATOM 0 HG13 ILE A 22 1.018 -0.081 0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 22 3.013 -1.891 -2.423 1.00 0.00 H new ATOM 0 HG22 ILE A 22 4.178 -2.594 -1.275 1.00 0.00 H new ATOM 0 HG23 ILE A 22 2.490 -3.157 -1.286 1.00 0.00 H new ATOM 0 HD11 ILE A 22 -0.017 0.214 -1.961 1.00 0.00 H new ATOM 0 HD12 ILE A 22 1.661 0.808 -1.972 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.271 -0.771 -2.696 1.00 0.00 H new ATOM 354 N LYS A 23 5.366 -1.705 1.282 1.00 0.00 N ATOM 355 CA LYS A 23 6.728 -2.304 1.468 1.00 0.00 C ATOM 356 C LYS A 23 6.929 -2.994 2.835 1.00 0.00 C ATOM 357 O LYS A 23 7.149 -4.189 2.921 1.00 0.00 O ATOM 358 CB LYS A 23 7.783 -1.193 1.322 1.00 0.00 C ATOM 359 CG LYS A 23 8.074 -0.905 -0.161 1.00 0.00 C ATOM 360 CD LYS A 23 8.969 0.356 -0.313 1.00 0.00 C ATOM 361 CE LYS A 23 10.190 0.332 0.637 1.00 0.00 C ATOM 362 NZ LYS A 23 10.956 -0.941 0.514 1.00 0.00 N ATOM 0 H LYS A 23 5.351 -0.691 1.175 1.00 0.00 H new ATOM 0 HA LYS A 23 6.834 -3.076 0.706 1.00 0.00 H new ATOM 0 HB2 LYS A 23 7.431 -0.285 1.811 1.00 0.00 H new ATOM 0 HB3 LYS A 23 8.702 -1.490 1.826 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.569 -1.765 -0.613 1.00 0.00 H new ATOM 0 HG3 LYS A 23 7.137 -0.758 -0.698 1.00 0.00 H new ATOM 0 HD2 LYS A 23 9.316 0.430 -1.344 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.374 1.247 -0.112 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.844 1.174 0.411 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.853 0.457 1.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 11.974 -0.732 0.486 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.750 -1.551 1.331 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 10.679 -1.430 -0.361 1.00 0.00 H new ATOM 376 N THR A 24 6.835 -2.186 3.855 1.00 0.00 N ATOM 377 CA THR A 24 7.001 -2.605 5.281 1.00 0.00 C ATOM 378 C THR A 24 6.103 -3.753 5.761 1.00 0.00 C ATOM 379 O THR A 24 6.537 -4.583 6.532 1.00 0.00 O ATOM 380 CB THR A 24 6.758 -1.362 6.154 1.00 0.00 C ATOM 381 OG1 THR A 24 7.635 -0.386 5.614 1.00 0.00 O ATOM 382 CG2 THR A 24 7.266 -1.558 7.591 1.00 0.00 C ATOM 0 H THR A 24 6.638 -1.191 3.750 1.00 0.00 H new ATOM 0 HA THR A 24 8.010 -3.007 5.367 1.00 0.00 H new ATOM 0 HB THR A 24 5.694 -1.124 6.166 1.00 0.00 H new ATOM 0 HG1 THR A 24 7.144 0.182 4.984 1.00 0.00 H new ATOM 0 HG21 THR A 24 7.074 -0.656 8.171 1.00 0.00 H new ATOM 0 HG22 THR A 24 6.748 -2.401 8.048 1.00 0.00 H new ATOM 0 HG23 THR A 24 8.338 -1.757 7.574 1.00 0.00 H new ATOM 390 N LYS A 25 4.891 -3.750 5.286 1.00 0.00 N ATOM 391 CA LYS A 25 3.879 -4.781 5.653 1.00 0.00 C ATOM 392 C LYS A 25 3.817 -5.915 4.633 1.00 0.00 C ATOM 393 O LYS A 25 3.666 -7.063 5.010 1.00 0.00 O ATOM 394 CB LYS A 25 2.509 -4.086 5.753 1.00 0.00 C ATOM 395 CG LYS A 25 2.552 -2.913 6.775 1.00 0.00 C ATOM 396 CD LYS A 25 2.980 -3.388 8.183 1.00 0.00 C ATOM 397 CE LYS A 25 2.821 -2.229 9.188 1.00 0.00 C ATOM 398 NZ LYS A 25 1.387 -1.831 9.307 1.00 0.00 N ATOM 0 H LYS A 25 4.546 -3.047 4.632 1.00 0.00 H new ATOM 0 HA LYS A 25 4.161 -5.230 6.605 1.00 0.00 H new ATOM 0 HB2 LYS A 25 2.216 -3.709 4.773 1.00 0.00 H new ATOM 0 HB3 LYS A 25 1.752 -4.809 6.056 1.00 0.00 H new ATOM 0 HG2 LYS A 25 3.247 -2.150 6.423 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.569 -2.446 6.833 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.371 -4.238 8.492 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.016 -3.728 8.165 1.00 0.00 H new ATOM 0 HE2 LYS A 25 3.202 -2.531 10.163 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.416 -1.375 8.864 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.240 -1.327 10.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.133 -1.207 8.514 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.788 -2.681 9.285 1.00 0.00 H new ATOM 412 N HIS A 26 3.936 -5.563 3.380 1.00 0.00 N ATOM 413 CA HIS A 26 3.887 -6.588 2.295 1.00 0.00 C ATOM 414 C HIS A 26 5.233 -6.654 1.577 1.00 0.00 C ATOM 415 O HIS A 26 5.386 -6.252 0.439 1.00 0.00 O ATOM 416 CB HIS A 26 2.749 -6.210 1.323 1.00 0.00 C ATOM 417 CG HIS A 26 1.487 -5.981 2.146 1.00 0.00 C ATOM 418 ND1 HIS A 26 0.885 -6.874 2.861 1.00 0.00 N ATOM 419 CD2 HIS A 26 0.735 -4.839 2.312 1.00 0.00 C ATOM 420 CE1 HIS A 26 -0.152 -6.352 3.427 1.00 0.00 C ATOM 421 NE2 HIS A 26 -0.279 -5.088 3.106 1.00 0.00 N ATOM 0 H HIS A 26 4.066 -4.603 3.059 1.00 0.00 H new ATOM 0 HA HIS A 26 3.690 -7.576 2.711 1.00 0.00 H new ATOM 0 HB2 HIS A 26 3.008 -5.311 0.763 1.00 0.00 H new ATOM 0 HB3 HIS A 26 2.590 -7.005 0.594 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.948 -3.883 1.857 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -0.826 -6.887 4.079 1.00 0.00 H new ATOM 0 HE2 HIS A 26 -1.007 -4.440 3.407 1.00 0.00 H new