USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 162 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 6 CYS SG : rot -93:sc= -3.69! USER MOD Set 1.2: A 9 CYS SG : rot 164:sc= 0.587 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -5.61! C(o=-9!,f=-17!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.329! C(o=-9!,f=-21!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.034) USER MOD Single : A 18 SER OG : rot 75:sc= 1.21 USER MOD Single : A 21 GLN : amide:sc= -0.617 X(o=-0.62,f=-1.1) USER MOD ----------------------------------------------------------------- ATOM 59 N TYR A 4 -7.658 0.503 -3.127 1.00 0.65 N ATOM 60 CA TYR A 4 -6.373 0.023 -3.617 1.00 0.52 C ATOM 61 C TYR A 4 -5.835 -1.077 -2.718 1.00 0.49 C ATOM 62 O TYR A 4 -6.214 -1.171 -1.549 1.00 0.78 O ATOM 63 CB TYR A 4 -5.371 1.169 -3.694 1.00 0.71 C ATOM 64 CG TYR A 4 -5.717 2.183 -4.753 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.591 1.867 -6.095 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.169 3.450 -4.417 1.00 1.32 C ATOM 67 CE1 TYR A 4 -5.900 2.780 -7.076 1.00 1.50 C ATOM 68 CE2 TYR A 4 -6.484 4.372 -5.394 1.00 1.64 C ATOM 69 CZ TYR A 4 -6.347 4.034 -6.722 1.00 1.70 C ATOM 70 OH TYR A 4 -6.655 4.957 -7.695 1.00 2.08 O ATOM 0 HA TYR A 4 -6.520 -0.384 -4.617 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.321 1.666 -2.725 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.379 0.764 -3.896 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.243 0.884 -6.377 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -6.276 3.719 -3.376 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -5.793 2.515 -8.118 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -6.837 5.355 -5.118 1.00 1.64 H new ATOM 0 HH TYR A 4 -6.956 5.789 -7.273 1.00 2.08 H new ATOM 80 N ALA A 5 -4.952 -1.900 -3.260 1.00 0.32 N ATOM 81 CA ALA A 5 -4.396 -3.010 -2.506 1.00 0.28 C ATOM 82 C ALA A 5 -2.936 -3.260 -2.855 1.00 0.24 C ATOM 83 O ALA A 5 -2.590 -3.516 -4.009 1.00 0.35 O ATOM 84 CB ALA A 5 -5.214 -4.272 -2.736 1.00 0.33 C ATOM 0 H ALA A 5 -4.606 -1.820 -4.216 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.442 -2.741 -1.451 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.784 -5.094 -2.164 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.241 -4.104 -2.413 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.204 -4.524 -3.796 1.00 0.33 H new ATOM 90 N CYS A 6 -2.089 -3.173 -1.841 1.00 0.18 N ATOM 91 CA CYS A 6 -0.687 -3.519 -1.968 1.00 0.19 C ATOM 92 C CYS A 6 -0.560 -5.035 -2.023 1.00 0.20 C ATOM 93 O CYS A 6 -0.718 -5.718 -1.005 1.00 0.24 O ATOM 94 CB CYS A 6 0.094 -2.969 -0.781 1.00 0.22 C ATOM 95 SG CYS A 6 1.880 -3.157 -0.917 1.00 0.37 S ATOM 0 H CYS A 6 -2.357 -2.860 -0.908 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.279 -3.084 -2.880 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.140 -1.911 -0.666 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.244 -3.471 0.125 1.00 0.22 H new ATOM 0 HG CYS A 6 2.245 -4.265 -0.343 1.00 0.37 H new ATOM 100 N ASP A 7 -0.306 -5.559 -3.212 1.00 0.36 N ATOM 101 CA ASP A 7 -0.269 -7.002 -3.422 1.00 0.49 C ATOM 102 C ASP A 7 0.964 -7.621 -2.770 1.00 0.48 C ATOM 103 O ASP A 7 1.848 -6.900 -2.303 1.00 0.45 O ATOM 104 CB ASP A 7 -0.310 -7.322 -4.922 1.00 0.69 C ATOM 105 CG ASP A 7 -0.484 -8.802 -5.203 1.00 1.30 C ATOM 106 OD1 ASP A 7 0.278 -9.349 -6.027 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.373 -9.427 -4.584 1.00 2.05 O ATOM 0 H ASP A 7 -0.122 -5.007 -4.050 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.149 -7.438 -2.949 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -1.129 -6.770 -5.384 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.612 -6.974 -5.388 1.00 0.69 H new ATOM 112 N SER A 8 0.985 -8.956 -2.713 1.00 0.58 N ATOM 113 CA SER A 8 2.082 -9.723 -2.124 1.00 0.64 C ATOM 114 C SER A 8 1.967 -9.746 -0.598 1.00 0.68 C ATOM 115 O SER A 8 1.997 -10.811 0.018 1.00 1.11 O ATOM 116 CB SER A 8 3.448 -9.176 -2.577 1.00 0.69 C ATOM 117 OG SER A 8 4.513 -10.020 -2.165 1.00 1.41 O ATOM 0 H SER A 8 0.232 -9.539 -3.079 1.00 0.58 H new ATOM 0 HA SER A 8 2.008 -10.750 -2.481 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.459 -9.079 -3.663 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.595 -8.177 -2.166 1.00 0.69 H new ATOM 0 HG SER A 8 5.365 -9.644 -2.470 1.00 1.41 H new ATOM 123 N CYS A 9 1.809 -8.579 0.009 1.00 0.36 N ATOM 124 CA CYS A 9 1.640 -8.494 1.453 1.00 0.38 C ATOM 125 C CYS A 9 0.157 -8.480 1.815 1.00 0.37 C ATOM 126 O CYS A 9 -0.241 -8.942 2.883 1.00 0.49 O ATOM 127 CB CYS A 9 2.343 -7.246 1.978 1.00 0.39 C ATOM 128 SG CYS A 9 3.079 -6.262 0.663 1.00 0.72 S ATOM 0 H CYS A 9 1.794 -7.680 -0.473 1.00 0.36 H new ATOM 0 HA CYS A 9 2.090 -9.370 1.920 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.627 -6.634 2.528 1.00 0.39 H new ATOM 0 HB3 CYS A 9 3.119 -7.541 2.684 1.00 0.39 H new ATOM 0 HG CYS A 9 3.362 -5.076 1.115 1.00 0.72 H new ATOM 133 N GLY A 10 -0.657 -7.961 0.897 1.00 0.32 N ATOM 134 CA GLY A 10 -2.097 -7.984 1.068 1.00 0.34 C ATOM 135 C GLY A 10 -2.613 -6.783 1.827 1.00 0.34 C ATOM 136 O GLY A 10 -3.498 -6.909 2.670 1.00 0.62 O ATOM 0 H GLY A 10 -0.339 -7.522 0.033 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.575 -8.023 0.089 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.382 -8.893 1.598 1.00 0.34 H new ATOM 140 N ASP A 11 -2.085 -5.613 1.506 1.00 0.17 N ATOM 141 CA ASP A 11 -2.406 -4.405 2.255 1.00 0.23 C ATOM 142 C ASP A 11 -3.471 -3.586 1.526 1.00 0.26 C ATOM 143 O ASP A 11 -3.169 -2.876 0.570 1.00 0.47 O ATOM 144 CB ASP A 11 -1.147 -3.557 2.446 1.00 0.33 C ATOM 145 CG ASP A 11 0.081 -4.380 2.780 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.242 -4.776 3.948 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.915 -4.609 1.865 1.00 1.24 O ATOM 0 H ASP A 11 -1.433 -5.472 0.734 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.796 -4.699 3.230 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -0.959 -2.988 1.536 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.321 -2.835 3.244 1.00 0.33 H new ATOM 152 N LYS A 12 -4.713 -3.684 1.976 1.00 0.30 N ATOM 153 CA LYS A 12 -5.817 -2.967 1.341 1.00 0.35 C ATOM 154 C LYS A 12 -5.947 -1.569 1.940 1.00 0.28 C ATOM 155 O LYS A 12 -6.253 -1.423 3.125 1.00 0.34 O ATOM 156 CB LYS A 12 -7.147 -3.713 1.521 1.00 0.52 C ATOM 157 CG LYS A 12 -7.135 -5.173 1.085 1.00 0.84 C ATOM 158 CD LYS A 12 -6.553 -6.072 2.164 1.00 1.06 C ATOM 159 CE LYS A 12 -6.782 -7.544 1.863 1.00 1.53 C ATOM 160 NZ LYS A 12 -6.050 -7.999 0.652 1.00 2.22 N ATOM 0 H LYS A 12 -4.985 -4.252 2.778 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.596 -2.899 0.276 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.432 -3.666 2.572 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -7.919 -3.188 0.958 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -8.151 -5.493 0.852 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -6.551 -5.276 0.170 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.483 -5.883 2.256 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -7.004 -5.824 3.125 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -6.466 -8.140 2.719 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -7.849 -7.722 1.727 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.240 -9.009 0.491 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -6.368 -7.451 -0.173 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -5.029 -7.856 0.789 1.00 2.22 H new ATOM 174 N PHE A 13 -5.678 -0.550 1.139 1.00 0.25 N ATOM 175 CA PHE A 13 -5.771 0.830 1.599 1.00 0.25 C ATOM 176 C PHE A 13 -7.031 1.517 1.087 1.00 0.26 C ATOM 177 O PHE A 13 -7.522 1.222 -0.009 1.00 0.41 O ATOM 178 CB PHE A 13 -4.532 1.618 1.181 1.00 0.32 C ATOM 179 CG PHE A 13 -3.335 1.327 2.038 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.005 2.164 3.090 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.552 0.211 1.804 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.914 1.897 3.891 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.457 -0.061 2.599 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.137 0.783 3.645 1.00 0.44 C ATOM 0 H PHE A 13 -5.393 -0.651 0.165 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.828 0.806 2.687 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.294 1.386 0.143 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.754 2.684 1.226 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.609 3.037 3.286 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.800 -0.455 0.991 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.668 2.558 4.709 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.851 -0.933 2.404 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.281 0.572 4.269 1.00 0.44 H new ATOM 194 N LEU A 14 -7.544 2.441 1.891 1.00 0.28 N ATOM 195 CA LEU A 14 -8.703 3.246 1.512 1.00 0.37 C ATOM 196 C LEU A 14 -8.247 4.542 0.855 1.00 0.33 C ATOM 197 O LEU A 14 -9.053 5.314 0.332 1.00 0.52 O ATOM 198 CB LEU A 14 -9.574 3.571 2.737 1.00 0.57 C ATOM 199 CG LEU A 14 -10.358 2.398 3.342 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.107 1.645 2.258 1.00 1.91 C ATOM 201 CD2 LEU A 14 -9.444 1.462 4.122 1.00 1.81 C ATOM 0 H LEU A 14 -7.173 2.654 2.817 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.298 2.668 0.806 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -8.932 3.990 3.512 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.284 4.349 2.456 1.00 0.57 H new ATOM 0 HG LEU A 14 -11.085 2.806 4.044 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -11.657 0.817 2.704 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -11.805 2.320 1.763 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -10.397 1.257 1.528 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -10.031 0.643 4.537 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -8.680 1.060 3.456 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -8.966 2.012 4.932 1.00 1.81 H new ATOM 213 N ASP A 15 -6.944 4.765 0.885 1.00 0.32 N ATOM 214 CA ASP A 15 -6.343 5.971 0.335 1.00 0.36 C ATOM 215 C ASP A 15 -5.265 5.582 -0.670 1.00 0.23 C ATOM 216 O ASP A 15 -4.653 4.520 -0.548 1.00 0.25 O ATOM 217 CB ASP A 15 -5.746 6.810 1.469 1.00 0.58 C ATOM 218 CG ASP A 15 -5.045 8.055 0.973 1.00 1.13 C ATOM 219 OD1 ASP A 15 -5.725 8.973 0.478 1.00 1.54 O ATOM 220 OD2 ASP A 15 -3.807 8.125 1.086 1.00 2.03 O ATOM 0 H ASP A 15 -6.271 4.115 1.292 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.102 6.566 -0.174 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.540 7.096 2.159 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.039 6.201 2.032 1.00 0.58 H new ATOM 225 N ALA A 16 -5.019 6.445 -1.648 1.00 0.25 N ATOM 226 CA ALA A 16 -4.134 6.107 -2.757 1.00 0.28 C ATOM 227 C ALA A 16 -2.731 6.522 -2.410 1.00 0.21 C ATOM 228 O ALA A 16 -1.767 5.795 -2.625 1.00 0.23 O ATOM 229 CB ALA A 16 -4.586 6.796 -4.036 1.00 0.45 C ATOM 0 H ALA A 16 -5.419 7.382 -1.696 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.167 5.031 -2.926 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.912 6.530 -4.850 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.598 6.476 -4.284 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.572 7.876 -3.892 1.00 0.45 H new ATOM 235 N ASN A 17 -2.654 7.700 -1.843 1.00 0.22 N ATOM 236 CA ASN A 17 -1.413 8.265 -1.376 1.00 0.28 C ATOM 237 C ASN A 17 -0.753 7.334 -0.362 1.00 0.24 C ATOM 238 O ASN A 17 0.443 7.065 -0.432 1.00 0.28 O ATOM 239 CB ASN A 17 -1.717 9.620 -0.748 1.00 0.39 C ATOM 240 CG ASN A 17 -0.496 10.285 -0.141 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.184 10.092 1.035 1.00 1.06 O ATOM 242 ND2 ASN A 17 0.196 11.086 -0.937 1.00 1.45 N ATOM 0 H ASN A 17 -3.463 8.302 -1.691 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.719 8.390 -2.207 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.141 10.278 -1.507 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.475 9.493 0.025 1.00 0.39 H new ATOM 0 HD21 ASN A 17 1.021 11.570 -0.582 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -0.096 11.219 -1.905 1.00 1.45 H new ATOM 249 N SER A 18 -1.557 6.821 0.559 1.00 0.20 N ATOM 250 CA SER A 18 -1.071 5.911 1.590 1.00 0.20 C ATOM 251 C SER A 18 -0.695 4.556 0.998 1.00 0.17 C ATOM 252 O SER A 18 0.174 3.863 1.518 1.00 0.24 O ATOM 253 CB SER A 18 -2.135 5.718 2.668 1.00 0.26 C ATOM 254 OG SER A 18 -2.600 6.963 3.165 1.00 1.05 O ATOM 0 H SER A 18 -2.556 7.021 0.614 1.00 0.20 H new ATOM 0 HA SER A 18 -0.179 6.355 2.032 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.972 5.153 2.258 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.723 5.129 3.487 1.00 0.26 H new ATOM 0 HG SER A 18 -3.191 7.379 2.503 1.00 1.05 H new ATOM 260 N LEU A 19 -1.359 4.180 -0.085 1.00 0.15 N ATOM 261 CA LEU A 19 -1.065 2.922 -0.756 1.00 0.16 C ATOM 262 C LEU A 19 0.268 3.019 -1.474 1.00 0.13 C ATOM 263 O LEU A 19 1.185 2.251 -1.200 1.00 0.13 O ATOM 264 CB LEU A 19 -2.184 2.579 -1.747 1.00 0.25 C ATOM 265 CG LEU A 19 -2.087 1.213 -2.451 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.224 1.276 -3.699 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.559 0.148 -1.504 1.00 0.87 C ATOM 0 H LEU A 19 -2.104 4.727 -0.517 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.005 2.127 -0.013 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.135 2.621 -1.215 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.211 3.355 -2.512 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.098 0.943 -2.757 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.183 0.291 -4.163 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.652 1.991 -4.402 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.216 1.592 -3.429 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.500 -0.807 -2.027 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.566 0.432 -1.154 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.231 0.054 -0.651 1.00 0.87 H new ATOM 279 N ALA A 20 0.357 3.967 -2.396 1.00 0.17 N ATOM 280 CA ALA A 20 1.576 4.192 -3.164 1.00 0.20 C ATOM 281 C ALA A 20 2.780 4.447 -2.259 1.00 0.17 C ATOM 282 O ALA A 20 3.872 3.955 -2.532 1.00 0.20 O ATOM 283 CB ALA A 20 1.386 5.344 -4.138 1.00 0.26 C ATOM 0 H ALA A 20 -0.408 4.599 -2.633 1.00 0.17 H new ATOM 0 HA ALA A 20 1.780 3.282 -3.729 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.305 5.498 -4.703 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.573 5.109 -4.825 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.143 6.252 -3.585 1.00 0.26 H new ATOM 289 N GLN A 21 2.587 5.196 -1.173 1.00 0.16 N ATOM 290 CA GLN A 21 3.680 5.448 -0.237 1.00 0.18 C ATOM 291 C GLN A 21 4.055 4.157 0.477 1.00 0.13 C ATOM 292 O GLN A 21 5.194 3.969 0.888 1.00 0.15 O ATOM 293 CB GLN A 21 3.305 6.513 0.800 1.00 0.25 C ATOM 294 CG GLN A 21 2.472 5.975 1.953 1.00 0.27 C ATOM 295 CD GLN A 21 2.150 7.028 2.994 1.00 0.60 C ATOM 296 OE1 GLN A 21 2.043 8.214 2.688 1.00 1.29 O ATOM 297 NE2 GLN A 21 1.987 6.597 4.236 1.00 1.31 N ATOM 0 H GLN A 21 1.699 5.632 -0.923 1.00 0.16 H new ATOM 0 HA GLN A 21 4.529 5.819 -0.811 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.217 6.957 1.198 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.752 7.311 0.305 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.542 5.564 1.561 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.008 5.154 2.429 1.00 0.27 H new ATOM 0 HE21 GLN A 21 2.084 5.604 4.448 1.00 1.31 H new ATOM 0 HE22 GLN A 21 1.764 7.258 4.980 1.00 1.31 H new ATOM 306 N HIS A 22 3.084 3.267 0.603 1.00 0.10 N ATOM 307 CA HIS A 22 3.283 1.998 1.277 1.00 0.10 C ATOM 308 C HIS A 22 4.084 1.048 0.393 1.00 0.10 C ATOM 309 O HIS A 22 4.948 0.322 0.871 1.00 0.12 O ATOM 310 CB HIS A 22 1.930 1.389 1.664 1.00 0.12 C ATOM 311 CG HIS A 22 2.009 -0.031 2.119 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.230 -0.422 3.421 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.909 -1.168 1.397 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.265 -1.758 3.445 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.074 -2.262 2.236 1.00 0.21 N ATOM 0 H HIS A 22 2.140 3.405 0.242 1.00 0.10 H new ATOM 0 HA HIS A 22 3.853 2.166 2.191 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.487 1.990 2.458 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.259 1.448 0.807 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.346 0.197 4.223 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.729 -1.218 0.333 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.428 -2.349 4.334 1.00 0.21 H new ATOM 323 N VAL A 23 3.811 1.059 -0.901 1.00 0.13 N ATOM 324 CA VAL A 23 4.616 0.277 -1.827 1.00 0.18 C ATOM 325 C VAL A 23 6.023 0.864 -1.891 1.00 0.19 C ATOM 326 O VAL A 23 6.974 0.193 -2.286 1.00 0.23 O ATOM 327 CB VAL A 23 4.004 0.179 -3.246 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.598 -1.252 -3.548 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.807 1.085 -3.401 1.00 0.21 C ATOM 0 H VAL A 23 3.053 1.590 -1.329 1.00 0.13 H new ATOM 0 HA VAL A 23 4.647 -0.743 -1.445 1.00 0.18 H new ATOM 0 HB VAL A 23 4.769 0.500 -3.953 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.169 -1.305 -4.549 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.474 -1.898 -3.494 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.858 -1.582 -2.819 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.406 0.988 -4.410 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.042 0.804 -2.677 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.108 2.118 -3.228 1.00 0.21 H new ATOM 339 N ARG A 24 6.144 2.118 -1.462 1.00 0.18 N ATOM 340 CA ARG A 24 7.442 2.756 -1.327 1.00 0.21 C ATOM 341 C ARG A 24 8.121 2.335 -0.034 1.00 0.18 C ATOM 342 O ARG A 24 9.334 2.129 -0.018 1.00 0.22 O ATOM 343 CB ARG A 24 7.324 4.275 -1.352 1.00 0.26 C ATOM 344 CG ARG A 24 6.794 4.822 -2.670 1.00 0.33 C ATOM 345 CD ARG A 24 7.068 6.312 -2.822 1.00 0.85 C ATOM 346 NE ARG A 24 6.285 7.136 -1.900 1.00 1.65 N ATOM 347 CZ ARG A 24 6.807 7.788 -0.862 1.00 2.54 C ATOM 348 NH1 ARG A 24 8.095 7.657 -0.572 1.00 2.86 N ATOM 349 NH2 ARG A 24 6.044 8.576 -0.116 1.00 3.52 N ATOM 0 H ARG A 24 5.355 2.710 -1.203 1.00 0.18 H new ATOM 0 HA ARG A 24 8.043 2.434 -2.177 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.665 4.593 -0.544 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.303 4.711 -1.155 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.255 4.283 -3.498 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.721 4.643 -2.731 1.00 0.33 H new ATOM 0 HD2 ARG A 24 8.129 6.499 -2.656 1.00 0.85 H new ATOM 0 HD3 ARG A 24 6.848 6.613 -3.846 1.00 0.85 H new ATOM 0 HE ARG A 24 5.281 7.216 -2.062 1.00 1.65 H new ATOM 0 HH11 ARG A 24 8.688 7.056 -1.144 1.00 2.86 H new ATOM 0 HH12 ARG A 24 8.492 8.157 0.223 1.00 2.86 H new ATOM 0 HH21 ARG A 24 5.054 8.684 -0.336 1.00 3.52 H new ATOM 0 HH22 ARG A 24 6.447 9.073 0.678 1.00 3.52 H new ATOM 363 N ILE A 25 7.351 2.209 1.059 1.00 0.16 N ATOM 364 CA ILE A 25 7.944 1.822 2.337 1.00 0.21 C ATOM 365 C ILE A 25 8.520 0.404 2.275 1.00 0.25 C ATOM 366 O ILE A 25 9.250 -0.020 3.172 1.00 0.35 O ATOM 367 CB ILE A 25 6.971 1.901 3.543 1.00 0.25 C ATOM 368 CG1 ILE A 25 5.938 0.773 3.488 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.286 3.258 3.605 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.144 0.598 4.765 1.00 0.32 C ATOM 0 H ILE A 25 6.343 2.366 1.080 1.00 0.16 H new ATOM 0 HA ILE A 25 8.734 2.555 2.503 1.00 0.21 H new ATOM 0 HB ILE A 25 7.558 1.778 4.453 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.247 0.967 2.667 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.449 -0.162 3.260 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.610 3.286 4.460 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.037 4.040 3.711 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.719 3.422 2.688 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.435 -0.221 4.643 1.00 0.32 H new ATOM 0 HD12 ILE A 25 5.823 0.371 5.587 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.602 1.518 4.985 1.00 0.32 H new ATOM 382 N HIS A 26 8.171 -0.331 1.229 1.00 0.25 N ATOM 383 CA HIS A 26 8.731 -1.656 1.013 1.00 0.34 C ATOM 384 C HIS A 26 10.113 -1.547 0.375 1.00 0.49 C ATOM 385 O HIS A 26 11.039 -2.272 0.739 1.00 0.65 O ATOM 386 CB HIS A 26 7.800 -2.508 0.138 1.00 0.34 C ATOM 387 CG HIS A 26 6.535 -2.920 0.834 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.509 -3.677 1.987 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.233 -2.641 0.541 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.229 -3.831 2.351 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.425 -3.221 1.514 1.00 0.40 N ATOM 0 H HIS A 26 7.504 -0.032 0.518 1.00 0.25 H new ATOM 0 HA HIS A 26 8.830 -2.149 1.980 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.545 -1.947 -0.761 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.335 -3.401 -0.185 1.00 0.34 H new ATOM 0 HD2 HIS A 26 4.887 -2.066 -0.305 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.903 -4.384 3.219 1.00 0.36 H new ATOM 0 HE2 HIS A 26 3.407 -3.180 1.566 1.00 0.40 H new