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 -96:sc= -4.89! USER MOD Set 1.2: A 9 CYS SG : rot -120:sc= 0.435 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -4.78! C(o=-9.8!,f=-14!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.557 K(o=-9.8,f=-22!) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 SER OG : rot 66:sc= 1.24 USER MOD Single : A 12 LYS NZ :NH3+ -172:sc= -0.0229 (180deg=-0.158) USER MOD Single : A 17 ASN : amide:sc= -0.019 K(o=-0.019,f=-1.2) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= -1.16 X(o=-1.2,f=-1.3!) USER MOD ----------------------------------------------------------------- ATOM 59 N TYR A 4 -7.463 0.289 -2.889 1.00 0.65 N ATOM 60 CA TYR A 4 -6.110 0.091 -3.384 1.00 0.52 C ATOM 61 C TYR A 4 -5.370 -0.941 -2.545 1.00 0.49 C ATOM 62 O TYR A 4 -5.196 -0.773 -1.338 1.00 0.78 O ATOM 63 CB TYR A 4 -5.352 1.417 -3.410 1.00 0.71 C ATOM 64 CG TYR A 4 -5.880 2.360 -4.463 1.00 0.99 C ATOM 65 CD1 TYR A 4 -5.655 2.136 -5.814 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.591 3.491 -4.093 1.00 1.32 C ATOM 67 CE1 TYR A 4 -6.128 3.016 -6.769 1.00 1.50 C ATOM 68 CE2 TYR A 4 -7.067 4.373 -5.038 1.00 1.64 C ATOM 69 CZ TYR A 4 -6.871 4.056 -6.426 1.00 1.70 C ATOM 70 OH TYR A 4 -7.302 5.021 -7.319 1.00 2.08 O ATOM 0 HA TYR A 4 -6.171 -0.289 -4.404 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.423 1.892 -2.432 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.295 1.225 -3.595 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -5.102 1.261 -6.124 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -6.775 3.684 -3.046 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -5.888 2.853 -7.809 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -7.575 5.280 -4.743 1.00 1.64 H new ATOM 0 HH TYR A 4 -7.836 5.691 -6.844 1.00 2.08 H new ATOM 80 N ALA A 5 -4.949 -2.013 -3.195 1.00 0.32 N ATOM 81 CA ALA A 5 -4.285 -3.106 -2.510 1.00 0.28 C ATOM 82 C ALA A 5 -2.792 -3.125 -2.798 1.00 0.24 C ATOM 83 O ALA A 5 -2.365 -3.038 -3.952 1.00 0.35 O ATOM 84 CB ALA A 5 -4.912 -4.430 -2.915 1.00 0.33 C ATOM 0 H ALA A 5 -5.057 -2.149 -4.200 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.414 -2.956 -1.438 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.408 -5.245 -2.396 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -5.969 -4.429 -2.648 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -4.810 -4.567 -3.992 1.00 0.33 H new ATOM 90 N CYS A 6 -2.010 -3.217 -1.736 1.00 0.18 N ATOM 91 CA CYS A 6 -0.574 -3.391 -1.839 1.00 0.19 C ATOM 92 C CYS A 6 -0.261 -4.855 -2.130 1.00 0.20 C ATOM 93 O CYS A 6 -0.614 -5.745 -1.351 1.00 0.24 O ATOM 94 CB CYS A 6 0.099 -2.949 -0.543 1.00 0.22 C ATOM 95 SG CYS A 6 1.902 -2.988 -0.582 1.00 0.37 S ATOM 0 H CYS A 6 -2.355 -3.173 -0.777 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.190 -2.777 -2.654 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.224 -1.935 -0.309 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.248 -3.590 0.268 1.00 0.22 H new ATOM 0 HG CYS A 6 2.323 -4.104 -0.065 1.00 0.37 H new ATOM 100 N ASP A 7 0.387 -5.092 -3.258 1.00 0.36 N ATOM 101 CA ASP A 7 0.643 -6.444 -3.742 1.00 0.49 C ATOM 102 C ASP A 7 1.627 -7.195 -2.847 1.00 0.48 C ATOM 103 O ASP A 7 2.465 -6.580 -2.186 1.00 0.45 O ATOM 104 CB ASP A 7 1.174 -6.375 -5.177 1.00 0.69 C ATOM 105 CG ASP A 7 1.445 -7.738 -5.775 1.00 1.30 C ATOM 106 OD1 ASP A 7 2.597 -8.211 -5.686 1.00 1.65 O ATOM 107 OD2 ASP A 7 0.507 -8.346 -6.325 1.00 2.05 O ATOM 0 H ASP A 7 0.751 -4.357 -3.865 1.00 0.36 H new ATOM 0 HA ASP A 7 -0.296 -6.997 -3.720 1.00 0.49 H new ATOM 0 HB2 ASP A 7 0.452 -5.848 -5.801 1.00 0.69 H new ATOM 0 HB3 ASP A 7 2.093 -5.790 -5.190 1.00 0.69 H new ATOM 112 N SER A 8 1.470 -8.524 -2.809 1.00 0.58 N ATOM 113 CA SER A 8 2.386 -9.440 -2.119 1.00 0.64 C ATOM 114 C SER A 8 2.118 -9.516 -0.613 1.00 0.68 C ATOM 115 O SER A 8 2.214 -10.589 -0.020 1.00 1.11 O ATOM 116 CB SER A 8 3.849 -9.073 -2.394 1.00 0.69 C ATOM 117 OG SER A 8 4.140 -9.144 -3.782 1.00 1.41 O ATOM 0 H SER A 8 0.691 -9.000 -3.264 1.00 0.58 H new ATOM 0 HA SER A 8 2.197 -10.433 -2.526 1.00 0.64 H new ATOM 0 HB2 SER A 8 4.050 -8.066 -2.028 1.00 0.69 H new ATOM 0 HB3 SER A 8 4.506 -9.748 -1.846 1.00 0.69 H new ATOM 0 HG SER A 8 3.631 -8.455 -4.259 1.00 1.41 H new ATOM 123 N CYS A 9 1.790 -8.394 0.004 1.00 0.36 N ATOM 124 CA CYS A 9 1.518 -8.375 1.440 1.00 0.38 C ATOM 125 C CYS A 9 0.019 -8.320 1.718 1.00 0.37 C ATOM 126 O CYS A 9 -0.441 -8.692 2.800 1.00 0.49 O ATOM 127 CB CYS A 9 2.232 -7.189 2.081 1.00 0.39 C ATOM 128 SG CYS A 9 3.036 -6.132 0.873 1.00 0.72 S ATOM 0 H CYS A 9 1.705 -7.489 -0.458 1.00 0.36 H new ATOM 0 HA CYS A 9 1.897 -9.298 1.878 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.512 -6.601 2.651 1.00 0.39 H new ATOM 0 HB3 CYS A 9 2.975 -7.556 2.789 1.00 0.39 H new ATOM 0 HG CYS A 9 4.312 -6.088 1.116 1.00 0.72 H new ATOM 133 N GLY A 10 -0.733 -7.851 0.724 1.00 0.32 N ATOM 134 CA GLY A 10 -2.180 -7.820 0.825 1.00 0.34 C ATOM 135 C GLY A 10 -2.682 -6.687 1.693 1.00 0.34 C ATOM 136 O GLY A 10 -3.613 -6.868 2.470 1.00 0.62 O ATOM 0 H GLY A 10 -0.361 -7.490 -0.154 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.608 -7.724 -0.173 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.532 -8.768 1.233 1.00 0.34 H new ATOM 140 N ASP A 11 -2.076 -5.518 1.558 1.00 0.17 N ATOM 141 CA ASP A 11 -2.469 -4.361 2.358 1.00 0.23 C ATOM 142 C ASP A 11 -3.500 -3.537 1.605 1.00 0.26 C ATOM 143 O ASP A 11 -3.181 -2.904 0.606 1.00 0.47 O ATOM 144 CB ASP A 11 -1.262 -3.477 2.670 1.00 0.33 C ATOM 145 CG ASP A 11 -0.012 -4.267 2.982 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.132 -4.723 4.142 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.826 -4.456 2.077 1.00 1.24 O ATOM 0 H ASP A 11 -1.312 -5.342 0.905 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.893 -4.727 3.293 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.068 -2.824 1.819 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.499 -2.835 3.518 1.00 0.33 H new ATOM 152 N LYS A 12 -4.733 -3.548 2.078 1.00 0.30 N ATOM 153 CA LYS A 12 -5.809 -2.836 1.399 1.00 0.35 C ATOM 154 C LYS A 12 -6.095 -1.499 2.072 1.00 0.28 C ATOM 155 O LYS A 12 -6.640 -1.448 3.175 1.00 0.34 O ATOM 156 CB LYS A 12 -7.083 -3.684 1.343 1.00 0.52 C ATOM 157 CG LYS A 12 -7.066 -4.758 0.263 1.00 0.84 C ATOM 158 CD LYS A 12 -6.109 -5.893 0.594 1.00 1.06 C ATOM 159 CE LYS A 12 -6.028 -6.908 -0.534 1.00 1.53 C ATOM 160 NZ LYS A 12 -7.353 -7.506 -0.848 1.00 2.22 N ATOM 0 H LYS A 12 -5.017 -4.039 2.926 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.479 -2.643 0.378 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.233 -4.160 2.312 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -7.937 -3.028 1.175 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -8.072 -5.159 0.136 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -6.779 -4.309 -0.688 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -5.117 -5.487 0.790 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -6.436 -6.390 1.508 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -5.628 -6.426 -1.426 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -5.330 -7.699 -0.259 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -7.230 -8.286 -1.525 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -7.785 -7.870 0.025 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -7.971 -6.781 -1.264 1.00 2.22 H new ATOM 174 N PHE A 13 -5.699 -0.425 1.405 1.00 0.25 N ATOM 175 CA PHE A 13 -5.942 0.926 1.889 1.00 0.25 C ATOM 176 C PHE A 13 -7.114 1.559 1.151 1.00 0.26 C ATOM 177 O PHE A 13 -7.424 1.191 0.014 1.00 0.41 O ATOM 178 CB PHE A 13 -4.692 1.788 1.708 1.00 0.32 C ATOM 179 CG PHE A 13 -3.532 1.361 2.565 1.00 0.34 C ATOM 180 CD1 PHE A 13 -3.266 1.999 3.765 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.708 0.323 2.166 1.00 0.37 C ATOM 182 CE1 PHE A 13 -2.198 1.610 4.551 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.640 -0.070 2.947 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.384 0.573 4.140 1.00 0.44 C ATOM 0 H PHE A 13 -5.202 -0.465 0.515 1.00 0.25 H new ATOM 0 HA PHE A 13 -6.186 0.868 2.950 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.389 1.758 0.661 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.940 2.824 1.938 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.901 2.810 4.090 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.903 -0.185 1.233 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -2.000 2.116 5.485 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -1.005 -0.881 2.624 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.548 0.266 4.752 1.00 0.44 H new ATOM 194 N LEU A 14 -7.768 2.510 1.810 1.00 0.28 N ATOM 195 CA LEU A 14 -8.876 3.238 1.208 1.00 0.37 C ATOM 196 C LEU A 14 -8.355 4.424 0.406 1.00 0.33 C ATOM 197 O LEU A 14 -9.043 4.943 -0.473 1.00 0.52 O ATOM 198 CB LEU A 14 -9.861 3.734 2.273 1.00 0.57 C ATOM 199 CG LEU A 14 -10.657 2.653 3.010 1.00 1.15 C ATOM 200 CD1 LEU A 14 -9.791 1.932 4.038 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.875 3.267 3.678 1.00 1.81 C ATOM 0 H LEU A 14 -7.548 2.794 2.764 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.401 2.551 0.544 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.306 4.314 3.010 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.566 4.415 1.797 1.00 0.57 H new ATOM 0 HG LEU A 14 -10.987 1.916 2.278 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -10.385 1.171 4.544 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -8.947 1.459 3.535 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -9.421 2.650 4.770 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -12.434 2.490 4.199 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.555 4.025 4.393 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -12.511 3.727 2.922 1.00 1.81 H new ATOM 213 N ASP A 15 -7.137 4.845 0.726 1.00 0.32 N ATOM 214 CA ASP A 15 -6.493 5.958 0.039 1.00 0.36 C ATOM 215 C ASP A 15 -5.410 5.440 -0.891 1.00 0.23 C ATOM 216 O ASP A 15 -4.867 4.356 -0.684 1.00 0.25 O ATOM 217 CB ASP A 15 -5.858 6.930 1.044 1.00 0.58 C ATOM 218 CG ASP A 15 -6.874 7.647 1.905 1.00 1.13 C ATOM 219 OD1 ASP A 15 -7.176 7.148 3.006 1.00 1.54 O ATOM 220 OD2 ASP A 15 -7.358 8.726 1.498 1.00 2.03 O ATOM 0 H ASP A 15 -6.571 4.427 1.465 1.00 0.32 H new ATOM 0 HA ASP A 15 -7.257 6.484 -0.534 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -5.171 6.380 1.687 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -5.266 7.667 0.502 1.00 0.58 H new ATOM 225 N ALA A 16 -5.083 6.230 -1.902 1.00 0.25 N ATOM 226 CA ALA A 16 -4.032 5.866 -2.833 1.00 0.28 C ATOM 227 C ALA A 16 -2.729 6.430 -2.317 1.00 0.21 C ATOM 228 O ALA A 16 -1.663 5.844 -2.468 1.00 0.23 O ATOM 229 CB ALA A 16 -4.336 6.401 -4.225 1.00 0.45 C ATOM 0 H ALA A 16 -5.531 7.126 -2.097 1.00 0.25 H new ATOM 0 HA ALA A 16 -3.963 4.781 -2.910 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -3.535 6.116 -4.907 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.279 5.983 -4.578 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.412 7.488 -4.188 1.00 0.45 H new ATOM 235 N ASN A 17 -2.862 7.567 -1.663 1.00 0.22 N ATOM 236 CA ASN A 17 -1.743 8.291 -1.092 1.00 0.28 C ATOM 237 C ASN A 17 -0.959 7.405 -0.129 1.00 0.24 C ATOM 238 O ASN A 17 0.263 7.278 -0.228 1.00 0.28 O ATOM 239 CB ASN A 17 -2.289 9.519 -0.365 1.00 0.39 C ATOM 240 CG ASN A 17 -1.215 10.545 -0.047 1.00 0.59 C ATOM 241 OD1 ASN A 17 -0.195 10.625 -0.729 1.00 1.06 O ATOM 242 ND2 ASN A 17 -1.439 11.345 0.984 1.00 1.45 N ATOM 0 H ASN A 17 -3.763 8.020 -1.511 1.00 0.22 H new ATOM 0 HA ASN A 17 -1.060 8.598 -1.884 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -3.059 9.986 -0.979 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.768 9.203 0.562 1.00 0.39 H new ATOM 0 HD21 ASN A 17 -0.753 12.057 1.235 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -2.297 11.249 1.527 1.00 1.45 H new ATOM 249 N SER A 18 -1.677 6.764 0.779 1.00 0.20 N ATOM 250 CA SER A 18 -1.060 5.917 1.793 1.00 0.20 C ATOM 251 C SER A 18 -0.679 4.560 1.214 1.00 0.17 C ATOM 252 O SER A 18 0.174 3.865 1.756 1.00 0.24 O ATOM 253 CB SER A 18 -2.021 5.736 2.969 1.00 0.26 C ATOM 254 OG SER A 18 -2.553 6.982 3.386 1.00 1.05 O ATOM 0 H SER A 18 -2.694 6.813 0.836 1.00 0.20 H new ATOM 0 HA SER A 18 -0.149 6.404 2.141 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.833 5.068 2.681 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.499 5.263 3.801 1.00 0.26 H new ATOM 0 HG SER A 18 -3.166 6.841 4.138 1.00 1.05 H new ATOM 260 N LEU A 19 -1.306 4.194 0.109 1.00 0.15 N ATOM 261 CA LEU A 19 -1.029 2.921 -0.536 1.00 0.16 C ATOM 262 C LEU A 19 0.276 3.006 -1.311 1.00 0.13 C ATOM 263 O LEU A 19 1.220 2.275 -1.032 1.00 0.13 O ATOM 264 CB LEU A 19 -2.187 2.542 -1.466 1.00 0.25 C ATOM 265 CG LEU A 19 -2.095 1.172 -2.156 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.307 1.246 -3.455 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.479 0.136 -1.230 1.00 0.87 C ATOM 0 H LEU A 19 -2.012 4.761 -0.361 1.00 0.15 H new ATOM 0 HA LEU A 19 -0.930 2.147 0.225 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.111 2.571 -0.889 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.269 3.307 -2.238 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.113 0.867 -2.397 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.265 0.257 -3.912 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.796 1.941 -4.138 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.295 1.593 -3.247 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.426 -0.824 -1.743 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.475 0.452 -0.947 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.094 0.036 -0.336 1.00 0.87 H new ATOM 279 N ALA A 20 0.314 3.912 -2.277 1.00 0.17 N ATOM 280 CA ALA A 20 1.492 4.102 -3.119 1.00 0.20 C ATOM 281 C ALA A 20 2.742 4.378 -2.289 1.00 0.17 C ATOM 282 O ALA A 20 3.813 3.865 -2.599 1.00 0.20 O ATOM 283 CB ALA A 20 1.257 5.231 -4.110 1.00 0.26 C ATOM 0 H ALA A 20 -0.463 4.533 -2.500 1.00 0.17 H new ATOM 0 HA ALA A 20 1.658 3.175 -3.667 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.144 5.361 -4.731 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.404 4.988 -4.743 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.055 6.155 -3.568 1.00 0.26 H new ATOM 289 N GLN A 21 2.614 5.172 -1.230 1.00 0.16 N ATOM 290 CA GLN A 21 3.762 5.453 -0.374 1.00 0.18 C ATOM 291 C GLN A 21 4.171 4.190 0.382 1.00 0.13 C ATOM 292 O GLN A 21 5.332 4.017 0.740 1.00 0.15 O ATOM 293 CB GLN A 21 3.461 6.572 0.624 1.00 0.25 C ATOM 294 CG GLN A 21 2.681 6.104 1.839 1.00 0.27 C ATOM 295 CD GLN A 21 2.681 7.122 2.963 1.00 0.60 C ATOM 296 OE1 GLN A 21 3.620 7.908 3.104 1.00 1.29 O ATOM 297 NE2 GLN A 21 1.639 7.103 3.777 1.00 1.31 N ATOM 0 H GLN A 21 1.745 5.625 -0.947 1.00 0.16 H new ATOM 0 HA GLN A 21 4.580 5.782 -1.015 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.400 7.017 0.954 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.897 7.356 0.119 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.653 5.893 1.546 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.108 5.169 2.201 1.00 0.27 H new ATOM 0 HE21 GLN A 21 0.884 6.435 3.623 1.00 1.31 H new ATOM 0 HE22 GLN A 21 1.591 7.756 4.559 1.00 1.31 H new ATOM 306 N HIS A 22 3.205 3.309 0.597 1.00 0.10 N ATOM 307 CA HIS A 22 3.427 2.074 1.331 1.00 0.10 C ATOM 308 C HIS A 22 4.174 1.070 0.457 1.00 0.10 C ATOM 309 O HIS A 22 5.094 0.395 0.913 1.00 0.12 O ATOM 310 CB HIS A 22 2.085 1.507 1.814 1.00 0.12 C ATOM 311 CG HIS A 22 2.160 0.111 2.346 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.480 -0.211 3.641 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.966 -1.063 1.705 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.482 -1.546 3.745 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.170 -2.116 2.589 1.00 0.21 N ATOM 0 H HIS A 22 2.247 3.431 0.268 1.00 0.10 H new ATOM 0 HA HIS A 22 4.044 2.278 2.206 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.688 2.159 2.592 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.376 1.530 0.987 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.681 0.450 4.392 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.694 -1.167 0.665 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.708 -2.088 4.652 1.00 0.21 H new ATOM 323 N VAL A 23 3.801 0.985 -0.809 1.00 0.13 N ATOM 324 CA VAL A 23 4.533 0.137 -1.743 1.00 0.18 C ATOM 325 C VAL A 23 5.957 0.656 -1.897 1.00 0.19 C ATOM 326 O VAL A 23 6.859 -0.069 -2.315 1.00 0.23 O ATOM 327 CB VAL A 23 3.869 0.038 -3.135 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.468 -1.392 -3.434 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.660 0.934 -3.247 1.00 0.21 C ATOM 0 H VAL A 23 3.008 1.484 -1.212 1.00 0.13 H new ATOM 0 HA VAL A 23 4.529 -0.868 -1.320 1.00 0.18 H new ATOM 0 HB VAL A 23 4.607 0.370 -3.865 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.002 -1.441 -4.418 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.353 -2.029 -3.419 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.760 -1.737 -2.680 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.224 0.834 -4.241 1.00 0.21 H new ATOM 0 HG22 VAL A 23 1.923 0.647 -2.497 1.00 0.21 H new ATOM 0 HG23 VAL A 23 2.958 1.970 -3.085 1.00 0.21 H new ATOM 339 N ARG A 24 6.147 1.919 -1.528 1.00 0.18 N ATOM 340 CA ARG A 24 7.465 2.527 -1.513 1.00 0.21 C ATOM 341 C ARG A 24 8.223 2.152 -0.251 1.00 0.18 C ATOM 342 O ARG A 24 9.428 1.902 -0.306 1.00 0.22 O ATOM 343 CB ARG A 24 7.360 4.044 -1.595 1.00 0.26 C ATOM 344 CG ARG A 24 6.727 4.535 -2.885 1.00 0.33 C ATOM 345 CD ARG A 24 6.566 6.044 -2.895 1.00 0.85 C ATOM 346 NE ARG A 24 7.851 6.737 -2.838 1.00 1.65 N ATOM 347 CZ ARG A 24 8.046 7.887 -2.195 1.00 2.54 C ATOM 348 NH1 ARG A 24 7.044 8.465 -1.548 1.00 2.86 N ATOM 349 NH2 ARG A 24 9.239 8.461 -2.191 1.00 3.52 N ATOM 0 H ARG A 24 5.395 2.542 -1.234 1.00 0.18 H new ATOM 0 HA ARG A 24 8.007 2.153 -2.382 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.774 4.407 -0.750 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.356 4.476 -1.500 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.342 4.230 -3.731 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.752 4.065 -3.014 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.033 6.345 -3.797 1.00 0.85 H new ATOM 0 HD3 ARG A 24 5.953 6.348 -2.046 1.00 0.85 H new ATOM 0 HE ARG A 24 8.646 6.315 -3.319 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.122 8.029 -1.542 1.00 2.86 H new ATOM 0 HH12 ARG A 24 7.195 9.346 -1.056 1.00 2.86 H new ATOM 0 HH21 ARG A 24 10.018 8.023 -2.683 1.00 3.52 H new ATOM 0 HH22 ARG A 24 9.380 9.342 -1.696 1.00 3.52 H new ATOM 363 N ILE A 25 7.530 2.123 0.897 1.00 0.16 N ATOM 364 CA ILE A 25 8.201 1.791 2.154 1.00 0.21 C ATOM 365 C ILE A 25 8.812 0.389 2.100 1.00 0.25 C ATOM 366 O ILE A 25 9.721 0.073 2.862 1.00 0.35 O ATOM 367 CB ILE A 25 7.284 1.875 3.406 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.298 0.699 3.457 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.538 3.202 3.441 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.611 0.528 4.794 1.00 0.32 C ATOM 0 H ILE A 25 6.533 2.320 0.978 1.00 0.16 H new ATOM 0 HA ILE A 25 8.977 2.550 2.260 1.00 0.21 H new ATOM 0 HB ILE A 25 7.922 1.814 4.288 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.540 0.840 2.686 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.832 -0.220 3.214 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.902 3.239 4.326 1.00 0.29 H new ATOM 0 HG22 ILE A 25 7.255 4.022 3.475 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.922 3.297 2.547 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.931 -0.323 4.748 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.359 0.354 5.568 1.00 0.32 H new ATOM 0 HD13 ILE A 25 5.047 1.430 5.031 1.00 0.32 H new ATOM 382 N HIS A 26 8.323 -0.437 1.178 1.00 0.25 N ATOM 383 CA HIS A 26 8.744 -1.834 1.086 1.00 0.34 C ATOM 384 C HIS A 26 10.158 -2.008 0.547 1.00 0.49 C ATOM 385 O HIS A 26 10.655 -3.130 0.469 1.00 0.65 O ATOM 386 CB HIS A 26 7.767 -2.637 0.231 1.00 0.34 C ATOM 387 CG HIS A 26 6.531 -3.013 0.974 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.531 -3.865 2.058 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.245 -2.601 0.816 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.281 -3.937 2.519 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.466 -3.193 1.807 1.00 0.40 N ATOM 0 H HIS A 26 7.631 -0.162 0.481 1.00 0.25 H new ATOM 0 HA HIS A 26 8.744 -2.213 2.108 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.495 -2.053 -0.648 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.261 -3.541 -0.127 1.00 0.34 H new ATOM 0 HD2 HIS A 26 4.888 -1.928 0.051 1.00 0.35 H new ATOM 0 HE1 HIS A 26 4.978 -4.531 3.369 1.00 0.36 H new ATOM 0 HE2 HIS A 26 3.463 -3.073 1.951 1.00 0.40 H new