USER MOD reduce.3.24.130724 H: found=0, std=0, add=165, rem=0, adj=7 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 -150:sc= -2.8! USER MOD Set 1.2: A 9 CYS SG : rot 109:sc= 0.782 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -4.05! C(o=-6.8!,f=-13!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.719 K(o=-6.8,f=-19!) 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+ -162:sc= 0 (180deg=-0.0114) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.059) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.31) USER MOD ----------------------------------------------------------------- ATOM 59 N TYR A 4 -8.103 -0.156 -2.979 1.00 0.65 N ATOM 60 CA TYR A 4 -6.739 -0.437 -3.390 1.00 0.52 C ATOM 61 C TYR A 4 -6.114 -1.496 -2.504 1.00 0.49 C ATOM 62 O TYR A 4 -6.465 -1.627 -1.331 1.00 0.78 O ATOM 63 CB TYR A 4 -5.897 0.834 -3.361 1.00 0.71 C ATOM 64 CG TYR A 4 -6.217 1.772 -4.498 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.937 1.406 -5.805 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.801 3.010 -4.268 1.00 1.32 C ATOM 67 CE1 TYR A 4 -6.231 2.242 -6.857 1.00 1.50 C ATOM 68 CE2 TYR A 4 -7.100 3.859 -5.318 1.00 1.64 C ATOM 69 CZ TYR A 4 -6.811 3.469 -6.612 1.00 1.70 C ATOM 70 OH TYR A 4 -7.107 4.309 -7.663 1.00 2.08 O ATOM 0 HA TYR A 4 -6.768 -0.815 -4.412 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -6.058 1.350 -2.414 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.841 0.566 -3.403 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.480 0.447 -6.001 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -7.025 3.314 -3.256 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -6.009 1.939 -7.870 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -7.556 4.819 -5.128 1.00 1.64 H new ATOM 0 HH TYR A 4 -7.512 5.132 -7.319 1.00 2.08 H new ATOM 80 N ALA A 5 -5.187 -2.254 -3.068 1.00 0.32 N ATOM 81 CA ALA A 5 -4.534 -3.316 -2.334 1.00 0.28 C ATOM 82 C ALA A 5 -3.068 -3.438 -2.718 1.00 0.24 C ATOM 83 O ALA A 5 -2.731 -3.635 -3.885 1.00 0.35 O ATOM 84 CB ALA A 5 -5.252 -4.637 -2.566 1.00 0.33 C ATOM 0 H ALA A 5 -4.873 -2.150 -4.033 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.582 -3.067 -1.274 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.750 -5.427 -2.008 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.285 -4.554 -2.228 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -5.236 -4.878 -3.629 1.00 0.33 H new ATOM 90 N CYS A 6 -2.207 -3.290 -1.725 1.00 0.18 N ATOM 91 CA CYS A 6 -0.794 -3.563 -1.883 1.00 0.19 C ATOM 92 C CYS A 6 -0.598 -5.072 -1.970 1.00 0.20 C ATOM 93 O CYS A 6 -0.765 -5.787 -0.978 1.00 0.24 O ATOM 94 CB CYS A 6 -0.018 -2.992 -0.703 1.00 0.22 C ATOM 95 SG CYS A 6 1.770 -3.174 -0.835 1.00 0.37 S ATOM 0 H CYS A 6 -2.470 -2.978 -0.790 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.422 -3.093 -2.793 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.258 -1.933 -0.604 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.355 -3.482 0.210 1.00 0.22 H new ATOM 0 HG CYS A 6 2.284 -3.279 0.354 1.00 0.37 H new ATOM 100 N ASP A 7 -0.265 -5.552 -3.155 1.00 0.36 N ATOM 101 CA ASP A 7 -0.214 -6.985 -3.409 1.00 0.49 C ATOM 102 C ASP A 7 1.010 -7.616 -2.748 1.00 0.48 C ATOM 103 O ASP A 7 1.893 -6.907 -2.259 1.00 0.45 O ATOM 104 CB ASP A 7 -0.224 -7.250 -4.919 1.00 0.69 C ATOM 105 CG ASP A 7 -0.470 -8.707 -5.266 1.00 1.30 C ATOM 106 OD1 ASP A 7 -0.045 -9.153 -6.355 1.00 1.65 O ATOM 107 OD2 ASP A 7 -1.075 -9.424 -4.444 1.00 2.05 O ATOM 0 H ASP A 7 -0.025 -4.972 -3.959 1.00 0.36 H new ATOM 0 HA ASP A 7 -1.098 -7.448 -2.970 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.995 -6.637 -5.384 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.730 -6.938 -5.343 1.00 0.69 H new ATOM 112 N SER A 8 1.022 -8.949 -2.718 1.00 0.58 N ATOM 113 CA SER A 8 2.084 -9.745 -2.105 1.00 0.64 C ATOM 114 C SER A 8 1.919 -9.787 -0.586 1.00 0.68 C ATOM 115 O SER A 8 1.938 -10.860 0.017 1.00 1.11 O ATOM 116 CB SER A 8 3.475 -9.223 -2.492 1.00 0.69 C ATOM 117 OG SER A 8 4.489 -10.164 -2.179 1.00 1.41 O ATOM 0 H SER A 8 0.279 -9.516 -3.127 1.00 0.58 H new ATOM 0 HA SER A 8 1.999 -10.762 -2.488 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.498 -9.003 -3.559 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.672 -8.287 -1.969 1.00 0.69 H new ATOM 0 HG SER A 8 5.362 -9.803 -2.439 1.00 1.41 H new ATOM 123 N CYS A 9 1.747 -8.626 0.029 1.00 0.36 N ATOM 124 CA CYS A 9 1.525 -8.545 1.465 1.00 0.38 C ATOM 125 C CYS A 9 0.027 -8.546 1.776 1.00 0.37 C ATOM 126 O CYS A 9 -0.411 -9.078 2.799 1.00 0.49 O ATOM 127 CB CYS A 9 2.208 -7.293 2.011 1.00 0.39 C ATOM 128 SG CYS A 9 2.919 -6.283 0.701 1.00 0.72 S ATOM 0 H CYS A 9 1.757 -7.724 -0.447 1.00 0.36 H new ATOM 0 HA CYS A 9 1.959 -9.418 1.952 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.485 -6.701 2.572 1.00 0.39 H new ATOM 0 HB3 CYS A 9 2.992 -7.584 2.710 1.00 0.39 H new ATOM 0 HG CYS A 9 2.223 -5.193 0.567 1.00 0.72 H new ATOM 133 N GLY A 10 -0.753 -7.962 0.866 1.00 0.32 N ATOM 134 CA GLY A 10 -2.201 -8.011 0.969 1.00 0.34 C ATOM 135 C GLY A 10 -2.775 -6.838 1.735 1.00 0.34 C ATOM 136 O GLY A 10 -3.767 -6.987 2.447 1.00 0.62 O ATOM 0 H GLY A 10 -0.403 -7.453 0.055 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.631 -8.031 -0.032 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.494 -8.939 1.460 1.00 0.34 H new ATOM 140 N ASP A 11 -2.177 -5.669 1.568 1.00 0.17 N ATOM 141 CA ASP A 11 -2.572 -4.492 2.337 1.00 0.23 C ATOM 142 C ASP A 11 -3.686 -3.732 1.621 1.00 0.26 C ATOM 143 O ASP A 11 -3.456 -3.118 0.582 1.00 0.47 O ATOM 144 CB ASP A 11 -1.378 -3.556 2.527 1.00 0.33 C ATOM 145 CG ASP A 11 -0.072 -4.291 2.755 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.216 -4.671 3.902 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.697 -4.474 1.776 1.00 1.24 O ATOM 0 H ASP A 11 -1.416 -5.507 0.908 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.931 -4.831 3.309 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.280 -2.920 1.648 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.571 -2.900 3.376 1.00 0.33 H new ATOM 152 N LYS A 12 -4.882 -3.759 2.176 1.00 0.30 N ATOM 153 CA LYS A 12 -6.024 -3.094 1.552 1.00 0.35 C ATOM 154 C LYS A 12 -6.199 -1.679 2.091 1.00 0.28 C ATOM 155 O LYS A 12 -6.660 -1.482 3.217 1.00 0.34 O ATOM 156 CB LYS A 12 -7.312 -3.901 1.755 1.00 0.52 C ATOM 157 CG LYS A 12 -7.509 -5.019 0.739 1.00 0.84 C ATOM 158 CD LYS A 12 -6.548 -6.176 0.950 1.00 1.06 C ATOM 159 CE LYS A 12 -6.599 -7.149 -0.217 1.00 1.53 C ATOM 160 NZ LYS A 12 -5.750 -8.348 0.012 1.00 2.22 N ATOM 0 H LYS A 12 -5.094 -4.231 3.055 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.821 -3.032 0.483 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.305 -4.331 2.757 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.165 -3.224 1.705 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -8.533 -5.386 0.802 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -7.375 -4.619 -0.266 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.534 -5.794 1.065 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.799 -6.698 1.874 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -7.630 -7.462 -0.381 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -6.271 -6.642 -1.125 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -5.568 -8.823 -0.895 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -4.847 -8.058 0.438 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -6.240 -9.003 0.654 1.00 2.22 H new ATOM 174 N PHE A 13 -5.812 -0.701 1.285 1.00 0.25 N ATOM 175 CA PHE A 13 -5.922 0.699 1.664 1.00 0.25 C ATOM 176 C PHE A 13 -7.121 1.366 1.003 1.00 0.26 C ATOM 177 O PHE A 13 -7.447 1.092 -0.155 1.00 0.41 O ATOM 178 CB PHE A 13 -4.651 1.462 1.292 1.00 0.32 C ATOM 179 CG PHE A 13 -3.452 1.043 2.084 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.338 1.373 3.423 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.431 0.329 1.483 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.228 0.993 4.148 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.319 -0.056 2.203 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.244 0.251 3.564 1.00 0.44 C ATOM 0 H PHE A 13 -5.416 -0.854 0.357 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.060 0.728 2.745 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.446 1.316 0.232 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.820 2.529 1.440 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -4.126 1.933 3.905 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.505 0.070 0.437 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -2.138 1.285 5.184 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.514 -0.590 1.719 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.408 -0.099 4.152 1.00 0.44 H new ATOM 194 N LEU A 14 -7.770 2.248 1.747 1.00 0.28 N ATOM 195 CA LEU A 14 -8.838 3.076 1.204 1.00 0.37 C ATOM 196 C LEU A 14 -8.291 4.457 0.862 1.00 0.33 C ATOM 197 O LEU A 14 -8.998 5.465 0.925 1.00 0.52 O ATOM 198 CB LEU A 14 -9.989 3.198 2.207 1.00 0.57 C ATOM 199 CG LEU A 14 -10.647 1.876 2.611 1.00 1.15 C ATOM 200 CD1 LEU A 14 -11.804 2.128 3.564 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.120 1.123 1.379 1.00 1.81 C ATOM 0 H LEU A 14 -7.575 2.410 2.735 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.222 2.606 0.299 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.615 3.689 3.106 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.752 3.850 1.782 1.00 0.57 H new ATOM 0 HG LEU A 14 -9.908 1.262 3.126 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -12.261 1.178 3.841 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -11.435 2.628 4.459 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -12.547 2.759 3.076 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -11.586 0.185 1.682 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.846 1.730 0.838 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -10.268 0.913 0.732 1.00 1.81 H new ATOM 213 N ASP A 15 -7.015 4.483 0.510 1.00 0.32 N ATOM 214 CA ASP A 15 -6.310 5.717 0.198 1.00 0.36 C ATOM 215 C ASP A 15 -5.199 5.409 -0.794 1.00 0.23 C ATOM 216 O ASP A 15 -4.545 4.371 -0.690 1.00 0.25 O ATOM 217 CB ASP A 15 -5.726 6.315 1.477 1.00 0.58 C ATOM 218 CG ASP A 15 -5.232 7.731 1.288 1.00 1.13 C ATOM 219 OD1 ASP A 15 -6.039 8.667 1.474 1.00 1.54 O ATOM 220 OD2 ASP A 15 -4.040 7.913 0.967 1.00 2.03 O ATOM 0 H ASP A 15 -6.437 3.646 0.432 1.00 0.32 H new ATOM 0 HA ASP A 15 -6.999 6.440 -0.240 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -6.485 6.301 2.259 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.902 5.690 1.822 1.00 0.58 H new ATOM 225 N ALA A 16 -4.981 6.301 -1.753 1.00 0.25 N ATOM 226 CA ALA A 16 -4.051 6.030 -2.839 1.00 0.28 C ATOM 227 C ALA A 16 -2.684 6.557 -2.470 1.00 0.21 C ATOM 228 O ALA A 16 -1.664 5.901 -2.657 1.00 0.23 O ATOM 229 CB ALA A 16 -4.538 6.656 -4.140 1.00 0.45 C ATOM 0 H ALA A 16 -5.434 7.214 -1.800 1.00 0.25 H new ATOM 0 HA ALA A 16 -3.990 4.953 -2.995 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.826 6.440 -4.937 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.512 6.242 -4.401 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.625 7.735 -4.014 1.00 0.45 H new ATOM 235 N ASN A 17 -2.699 7.749 -1.918 1.00 0.22 N ATOM 236 CA ASN A 17 -1.506 8.407 -1.434 1.00 0.28 C ATOM 237 C ASN A 17 -0.772 7.515 -0.434 1.00 0.24 C ATOM 238 O ASN A 17 0.434 7.284 -0.553 1.00 0.28 O ATOM 239 CB ASN A 17 -1.930 9.718 -0.787 1.00 0.39 C ATOM 240 CG ASN A 17 -0.791 10.451 -0.104 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.514 10.231 1.076 1.00 1.06 O ATOM 242 ND2 ASN A 17 -0.142 11.342 -0.835 1.00 1.45 N ATOM 0 H ASN A 17 -3.551 8.296 -1.791 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.818 8.603 -2.256 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.364 10.366 -1.548 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.713 9.517 -0.056 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.622 11.879 -0.425 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -0.405 11.492 -1.809 1.00 1.45 H new ATOM 249 N SER A 18 -1.520 6.993 0.528 1.00 0.20 N ATOM 250 CA SER A 18 -0.960 6.121 1.552 1.00 0.20 C ATOM 251 C SER A 18 -0.568 4.774 0.954 1.00 0.17 C ATOM 252 O SER A 18 0.368 4.135 1.422 1.00 0.24 O ATOM 253 CB SER A 18 -1.966 5.931 2.694 1.00 0.26 C ATOM 254 OG SER A 18 -1.375 5.258 3.796 1.00 1.05 O ATOM 0 H SER A 18 -2.522 7.159 0.621 1.00 0.20 H new ATOM 0 HA SER A 18 -0.062 6.590 1.954 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.341 6.902 3.017 1.00 0.26 H new ATOM 0 HB3 SER A 18 -2.824 5.362 2.335 1.00 0.26 H new ATOM 0 HG SER A 18 -2.039 5.152 4.509 1.00 1.05 H new ATOM 260 N LEU A 19 -1.280 4.349 -0.083 1.00 0.15 N ATOM 261 CA LEU A 19 -0.937 3.115 -0.776 1.00 0.16 C ATOM 262 C LEU A 19 0.427 3.244 -1.434 1.00 0.13 C ATOM 263 O LEU A 19 1.311 2.423 -1.210 1.00 0.13 O ATOM 264 CB LEU A 19 -1.978 2.768 -1.842 1.00 0.25 C ATOM 265 CG LEU A 19 -1.607 1.578 -2.732 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.715 0.265 -1.973 1.00 0.78 C ATOM 267 CD2 LEU A 19 -2.464 1.560 -3.987 1.00 0.87 C ATOM 0 H LEU A 19 -2.093 4.837 -0.460 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.916 2.316 -0.035 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -2.926 2.554 -1.349 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.137 3.642 -2.474 1.00 0.25 H new ATOM 0 HG LEU A 19 -0.566 1.695 -3.034 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.445 -0.560 -2.633 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.039 0.282 -1.118 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -2.739 0.130 -1.623 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -2.185 0.707 -4.606 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -3.515 1.478 -3.709 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.308 2.482 -4.548 1.00 0.87 H new ATOM 279 N ALA A 20 0.594 4.297 -2.227 1.00 0.17 N ATOM 280 CA ALA A 20 1.823 4.504 -2.982 1.00 0.20 C ATOM 281 C ALA A 20 3.015 4.684 -2.058 1.00 0.17 C ATOM 282 O ALA A 20 4.080 4.129 -2.309 1.00 0.20 O ATOM 283 CB ALA A 20 1.681 5.700 -3.909 1.00 0.26 C ATOM 0 H ALA A 20 -0.110 5.023 -2.363 1.00 0.17 H new ATOM 0 HA ALA A 20 2.000 3.613 -3.585 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.608 5.841 -4.466 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.862 5.525 -4.606 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.472 6.593 -3.321 1.00 0.26 H new ATOM 289 N GLN A 21 2.841 5.436 -0.976 1.00 0.16 N ATOM 290 CA GLN A 21 3.923 5.615 -0.014 1.00 0.18 C ATOM 291 C GLN A 21 4.227 4.287 0.670 1.00 0.13 C ATOM 292 O GLN A 21 5.339 4.047 1.130 1.00 0.15 O ATOM 293 CB GLN A 21 3.574 6.666 1.041 1.00 0.25 C ATOM 294 CG GLN A 21 2.673 6.136 2.140 1.00 0.27 C ATOM 295 CD GLN A 21 2.505 7.110 3.286 1.00 0.60 C ATOM 296 OE1 GLN A 21 2.544 8.326 3.097 1.00 1.29 O ATOM 297 NE2 GLN A 21 2.336 6.585 4.489 1.00 1.31 N ATOM 0 H GLN A 21 1.976 5.924 -0.745 1.00 0.16 H new ATOM 0 HA GLN A 21 4.800 5.964 -0.559 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.495 7.044 1.486 1.00 0.25 H new ATOM 0 HB3 GLN A 21 3.085 7.510 0.555 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.694 5.905 1.720 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.085 5.202 2.521 1.00 0.27 H new ATOM 0 HE21 GLN A 21 2.309 5.572 4.604 1.00 1.31 H new ATOM 0 HE22 GLN A 21 2.232 7.193 5.301 1.00 1.31 H new ATOM 306 N HIS A 22 3.219 3.427 0.725 1.00 0.10 N ATOM 307 CA HIS A 22 3.357 2.116 1.330 1.00 0.10 C ATOM 308 C HIS A 22 4.167 1.200 0.422 1.00 0.10 C ATOM 309 O HIS A 22 5.041 0.476 0.878 1.00 0.12 O ATOM 310 CB HIS A 22 1.984 1.509 1.622 1.00 0.12 C ATOM 311 CG HIS A 22 2.047 0.083 2.059 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.312 -0.313 3.347 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.908 -1.052 1.333 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.333 -1.649 3.369 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.090 -2.152 2.164 1.00 0.21 N ATOM 0 H HIS A 22 2.289 3.620 0.353 1.00 0.10 H new ATOM 0 HA HIS A 22 3.887 2.225 2.276 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.492 2.097 2.397 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.366 1.580 0.727 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.466 0.303 4.145 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.690 -1.096 0.276 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.523 -2.242 4.251 1.00 0.21 H new ATOM 323 N VAL A 23 3.886 1.225 -0.866 1.00 0.13 N ATOM 324 CA VAL A 23 4.699 0.463 -1.803 1.00 0.18 C ATOM 325 C VAL A 23 6.111 1.043 -1.849 1.00 0.19 C ATOM 326 O VAL A 23 7.067 0.352 -2.206 1.00 0.23 O ATOM 327 CB VAL A 23 4.095 0.393 -3.226 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.596 -1.009 -3.523 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.956 1.366 -3.393 1.00 0.21 C ATOM 0 H VAL A 23 3.119 1.751 -1.285 1.00 0.13 H new ATOM 0 HA VAL A 23 4.728 -0.563 -1.437 1.00 0.18 H new ATOM 0 HB VAL A 23 4.887 0.659 -3.926 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.174 -1.040 -4.528 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.426 -1.712 -3.456 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.829 -1.283 -2.799 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.557 1.289 -4.404 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.170 1.133 -2.674 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.316 2.380 -3.222 1.00 0.21 H new ATOM 339 N ARG A 24 6.232 2.309 -1.443 1.00 0.18 N ATOM 340 CA ARG A 24 7.534 2.943 -1.269 1.00 0.21 C ATOM 341 C ARG A 24 8.240 2.386 -0.045 1.00 0.18 C ATOM 342 O ARG A 24 9.450 2.179 -0.076 1.00 0.22 O ATOM 343 CB ARG A 24 7.414 4.452 -1.106 1.00 0.26 C ATOM 344 CG ARG A 24 6.859 5.162 -2.327 1.00 0.33 C ATOM 345 CD ARG A 24 6.795 6.664 -2.116 1.00 0.85 C ATOM 346 NE ARG A 24 6.277 7.364 -3.287 1.00 1.65 N ATOM 347 CZ ARG A 24 6.028 8.672 -3.323 1.00 2.54 C ATOM 348 NH1 ARG A 24 6.250 9.426 -2.251 1.00 2.86 N ATOM 349 NH2 ARG A 24 5.564 9.222 -4.435 1.00 3.52 N ATOM 0 H ARG A 24 5.439 2.914 -1.229 1.00 0.18 H new ATOM 0 HA ARG A 24 8.109 2.728 -2.170 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.772 4.665 -0.251 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.397 4.862 -0.876 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.484 4.941 -3.193 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.862 4.782 -2.548 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.162 6.882 -1.256 1.00 0.85 H new ATOM 0 HD3 ARG A 24 7.791 7.039 -1.882 1.00 0.85 H new ATOM 0 HE ARG A 24 6.094 6.818 -4.129 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.612 9.003 -1.396 1.00 2.86 H new ATOM 0 HH12 ARG A 24 6.058 10.427 -2.283 1.00 2.86 H new ATOM 0 HH21 ARG A 24 5.399 8.644 -5.259 1.00 3.52 H new ATOM 0 HH22 ARG A 24 5.372 10.223 -4.467 1.00 3.52 H new ATOM 363 N ILE A 25 7.506 2.157 1.054 1.00 0.16 N ATOM 364 CA ILE A 25 8.148 1.582 2.232 1.00 0.21 C ATOM 365 C ILE A 25 8.703 0.190 1.907 1.00 0.25 C ATOM 366 O ILE A 25 9.647 -0.282 2.542 1.00 0.35 O ATOM 367 CB ILE A 25 7.240 1.508 3.494 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.236 0.356 3.405 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.521 2.828 3.706 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.479 0.101 4.690 1.00 0.32 C ATOM 0 H ILE A 25 6.509 2.353 1.147 1.00 0.16 H new ATOM 0 HA ILE A 25 8.956 2.268 2.486 1.00 0.21 H new ATOM 0 HB ILE A 25 7.883 1.314 4.353 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.521 0.571 2.610 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.766 -0.553 3.120 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.890 2.760 4.592 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.254 3.624 3.842 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.902 3.049 2.836 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.788 -0.729 4.546 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.183 -0.146 5.484 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.920 0.995 4.966 1.00 0.32 H new ATOM 382 N HIS A 26 8.126 -0.447 0.885 1.00 0.25 N ATOM 383 CA HIS A 26 8.605 -1.744 0.410 1.00 0.34 C ATOM 384 C HIS A 26 9.833 -1.579 -0.480 1.00 0.49 C ATOM 385 O HIS A 26 10.457 -2.557 -0.883 1.00 0.65 O ATOM 386 CB HIS A 26 7.513 -2.483 -0.367 1.00 0.34 C ATOM 387 CG HIS A 26 6.376 -2.941 0.482 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.510 -3.853 1.507 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.063 -2.594 0.454 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.304 -4.032 2.056 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.397 -3.290 1.460 1.00 0.40 N ATOM 0 H HIS A 26 7.324 -0.083 0.370 1.00 0.25 H new ATOM 0 HA HIS A 26 8.876 -2.331 1.288 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.129 -1.828 -1.149 1.00 0.34 H new ATOM 0 HB3 HIS A 26 7.955 -3.347 -0.864 1.00 0.34 H new ATOM 0 HD2 HIS A 26 4.611 -1.895 -0.234 1.00 0.35 H new ATOM 0 HE1 HIS A 26 5.101 -4.699 2.881 1.00 0.36 H new ATOM 0 HE2 HIS A 26 3.404 -3.235 1.689 1.00 0.40 H new