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 -94:sc= -3.3! USER MOD Set 1.2: A 9 CYS SG : rot -120:sc= 0.473 USER MOD Set 1.3: A 22 HIS : no HE2:sc= -4.28! C(o=-7.6!,f=-13!) USER MOD Set 1.4: A 26 HIS : no HD1:sc= -0.464 K(o=-7.6,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+ -163:sc= 1.24 (180deg=0.948) USER MOD Single : A 17 ASN : amide:sc= -0.0473 K(o=-0.047,f=-1.5!) USER MOD Single : A 18 SER OG : rot 180:sc= 0 USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD ----------------------------------------------------------------- ATOM 59 N TYR A 4 -7.552 0.511 -3.452 1.00 0.65 N ATOM 60 CA TYR A 4 -6.200 0.114 -3.809 1.00 0.52 C ATOM 61 C TYR A 4 -5.661 -0.918 -2.838 1.00 0.49 C ATOM 62 O TYR A 4 -6.019 -0.928 -1.660 1.00 0.78 O ATOM 63 CB TYR A 4 -5.269 1.325 -3.871 1.00 0.71 C ATOM 64 CG TYR A 4 -5.261 1.989 -5.228 1.00 0.99 C ATOM 65 CD1 TYR A 4 -4.508 1.458 -6.265 1.00 1.14 C ATOM 66 CD2 TYR A 4 -6.012 3.130 -5.482 1.00 1.32 C ATOM 67 CE1 TYR A 4 -4.502 2.040 -7.514 1.00 1.50 C ATOM 68 CE2 TYR A 4 -6.010 3.721 -6.729 1.00 1.64 C ATOM 69 CZ TYR A 4 -5.253 3.170 -7.742 1.00 1.70 C ATOM 70 OH TYR A 4 -5.256 3.750 -8.991 1.00 2.08 O ATOM 0 HA TYR A 4 -6.240 -0.337 -4.801 1.00 0.52 H new ATOM 0 HB2 TYR A 4 -5.575 2.051 -3.118 1.00 0.71 H new ATOM 0 HB3 TYR A 4 -4.256 1.012 -3.619 1.00 0.71 H new ATOM 0 HD1 TYR A 4 -3.916 0.572 -6.090 1.00 1.14 H new ATOM 0 HD2 TYR A 4 -6.607 3.561 -4.691 1.00 1.32 H new ATOM 0 HE1 TYR A 4 -3.911 1.611 -8.310 1.00 1.50 H new ATOM 0 HE2 TYR A 4 -6.597 4.609 -6.911 1.00 1.64 H new ATOM 0 HH TYR A 4 -5.838 4.539 -8.984 1.00 2.08 H new ATOM 80 N ALA A 5 -4.804 -1.788 -3.336 1.00 0.32 N ATOM 81 CA ALA A 5 -4.259 -2.854 -2.520 1.00 0.28 C ATOM 82 C ALA A 5 -2.789 -3.079 -2.816 1.00 0.24 C ATOM 83 O ALA A 5 -2.371 -3.111 -3.972 1.00 0.35 O ATOM 84 CB ALA A 5 -5.043 -4.139 -2.733 1.00 0.33 C ATOM 0 H ALA A 5 -4.471 -1.777 -4.300 1.00 0.32 H new ATOM 0 HA ALA A 5 -4.349 -2.554 -1.476 1.00 0.28 H new ATOM 0 HB1 ALA A 5 -4.621 -4.930 -2.113 1.00 0.33 H new ATOM 0 HB2 ALA A 5 -6.085 -3.979 -2.457 1.00 0.33 H new ATOM 0 HB3 ALA A 5 -4.986 -4.431 -3.782 1.00 0.33 H new ATOM 90 N CYS A 6 -2.017 -3.222 -1.753 1.00 0.18 N ATOM 91 CA CYS A 6 -0.605 -3.530 -1.854 1.00 0.19 C ATOM 92 C CYS A 6 -0.438 -5.042 -1.940 1.00 0.20 C ATOM 93 O CYS A 6 -0.556 -5.743 -0.934 1.00 0.24 O ATOM 94 CB CYS A 6 0.128 -2.991 -0.631 1.00 0.22 C ATOM 95 SG CYS A 6 1.923 -3.148 -0.707 1.00 0.37 S ATOM 0 H CYS A 6 -2.354 -3.127 -0.795 1.00 0.18 H new ATOM 0 HA CYS A 6 -0.185 -3.064 -2.745 1.00 0.19 H new ATOM 0 HB2 CYS A 6 -0.127 -1.939 -0.504 1.00 0.22 H new ATOM 0 HB3 CYS A 6 -0.233 -3.515 0.254 1.00 0.22 H new ATOM 0 HG CYS A 6 2.288 -4.247 -0.117 1.00 0.37 H new ATOM 100 N ASP A 7 -0.186 -5.541 -3.139 1.00 0.36 N ATOM 101 CA ASP A 7 -0.127 -6.978 -3.371 1.00 0.49 C ATOM 102 C ASP A 7 1.123 -7.581 -2.733 1.00 0.48 C ATOM 103 O ASP A 7 1.988 -6.850 -2.247 1.00 0.45 O ATOM 104 CB ASP A 7 -0.183 -7.286 -4.868 1.00 0.69 C ATOM 105 CG ASP A 7 -0.826 -8.628 -5.147 1.00 1.30 C ATOM 106 OD1 ASP A 7 -0.110 -9.650 -5.141 1.00 1.65 O ATOM 107 OD2 ASP A 7 -2.061 -8.673 -5.349 1.00 2.05 O ATOM 0 H ASP A 7 -0.019 -4.973 -3.969 1.00 0.36 H new ATOM 0 HA ASP A 7 -0.997 -7.436 -2.900 1.00 0.49 H new ATOM 0 HB2 ASP A 7 -0.743 -6.503 -5.379 1.00 0.69 H new ATOM 0 HB3 ASP A 7 0.827 -7.275 -5.278 1.00 0.69 H new ATOM 112 N SER A 8 1.185 -8.915 -2.723 1.00 0.58 N ATOM 113 CA SER A 8 2.233 -9.674 -2.030 1.00 0.64 C ATOM 114 C SER A 8 1.969 -9.719 -0.524 1.00 0.68 C ATOM 115 O SER A 8 1.887 -10.797 0.067 1.00 1.11 O ATOM 116 CB SER A 8 3.633 -9.108 -2.326 1.00 0.69 C ATOM 117 OG SER A 8 4.641 -9.802 -1.608 1.00 1.41 O ATOM 0 H SER A 8 0.503 -9.505 -3.200 1.00 0.58 H new ATOM 0 HA SER A 8 2.205 -10.695 -2.412 1.00 0.64 H new ATOM 0 HB2 SER A 8 3.835 -9.176 -3.395 1.00 0.69 H new ATOM 0 HB3 SER A 8 3.661 -8.051 -2.063 1.00 0.69 H new ATOM 0 HG SER A 8 5.517 -9.418 -1.820 1.00 1.41 H new ATOM 123 N CYS A 9 1.829 -8.554 0.093 1.00 0.36 N ATOM 124 CA CYS A 9 1.539 -8.478 1.519 1.00 0.38 C ATOM 125 C CYS A 9 0.029 -8.430 1.751 1.00 0.37 C ATOM 126 O CYS A 9 -0.463 -8.799 2.818 1.00 0.49 O ATOM 127 CB CYS A 9 2.233 -7.254 2.119 1.00 0.39 C ATOM 128 SG CYS A 9 3.049 -6.248 0.876 1.00 0.72 S ATOM 0 H CYS A 9 1.911 -7.649 -0.370 1.00 0.36 H new ATOM 0 HA CYS A 9 1.922 -9.369 2.016 1.00 0.38 H new ATOM 0 HB2 CYS A 9 1.498 -6.647 2.648 1.00 0.39 H new ATOM 0 HB3 CYS A 9 2.967 -7.581 2.856 1.00 0.39 H new ATOM 0 HG CYS A 9 4.320 -6.180 1.139 1.00 0.72 H new ATOM 133 N GLY A 10 -0.697 -7.982 0.730 1.00 0.32 N ATOM 134 CA GLY A 10 -2.148 -8.013 0.763 1.00 0.34 C ATOM 135 C GLY A 10 -2.748 -6.865 1.548 1.00 0.34 C ATOM 136 O GLY A 10 -3.805 -7.014 2.159 1.00 0.62 O ATOM 0 H GLY A 10 -0.301 -7.595 -0.127 1.00 0.32 H new ATOM 0 HA2 GLY A 10 -2.530 -7.986 -0.258 1.00 0.34 H new ATOM 0 HA3 GLY A 10 -2.476 -8.956 1.201 1.00 0.34 H new ATOM 140 N ASP A 11 -2.089 -5.716 1.512 1.00 0.17 N ATOM 141 CA ASP A 11 -2.504 -4.567 2.311 1.00 0.23 C ATOM 142 C ASP A 11 -3.644 -3.821 1.620 1.00 0.26 C ATOM 143 O ASP A 11 -3.520 -3.423 0.465 1.00 0.47 O ATOM 144 CB ASP A 11 -1.319 -3.622 2.529 1.00 0.33 C ATOM 145 CG ASP A 11 -0.034 -4.350 2.885 1.00 0.78 C ATOM 146 OD1 ASP A 11 0.133 -4.751 4.056 1.00 0.83 O ATOM 147 OD2 ASP A 11 0.834 -4.508 1.989 1.00 1.24 O ATOM 0 H ASP A 11 -1.262 -5.552 0.937 1.00 0.17 H new ATOM 0 HA ASP A 11 -2.856 -4.926 3.278 1.00 0.23 H new ATOM 0 HB2 ASP A 11 -1.159 -3.035 1.624 1.00 0.33 H new ATOM 0 HB3 ASP A 11 -1.564 -2.919 3.325 1.00 0.33 H new ATOM 152 N LYS A 12 -4.753 -3.622 2.326 1.00 0.30 N ATOM 153 CA LYS A 12 -5.932 -2.998 1.727 1.00 0.35 C ATOM 154 C LYS A 12 -6.044 -1.532 2.138 1.00 0.28 C ATOM 155 O LYS A 12 -6.381 -1.221 3.283 1.00 0.34 O ATOM 156 CB LYS A 12 -7.208 -3.741 2.135 1.00 0.52 C ATOM 157 CG LYS A 12 -7.155 -5.248 1.928 1.00 0.84 C ATOM 158 CD LYS A 12 -6.715 -5.619 0.520 1.00 1.06 C ATOM 159 CE LYS A 12 -6.849 -7.113 0.268 1.00 1.53 C ATOM 160 NZ LYS A 12 -6.234 -7.927 1.350 1.00 2.22 N ATOM 0 H LYS A 12 -4.862 -3.881 3.307 1.00 0.30 H new ATOM 0 HA LYS A 12 -5.817 -3.054 0.644 1.00 0.35 H new ATOM 0 HB2 LYS A 12 -7.411 -3.538 3.187 1.00 0.52 H new ATOM 0 HB3 LYS A 12 -8.046 -3.338 1.566 1.00 0.52 H new ATOM 0 HG2 LYS A 12 -6.467 -5.688 2.650 1.00 0.84 H new ATOM 0 HG3 LYS A 12 -8.139 -5.675 2.124 1.00 0.84 H new ATOM 0 HD2 LYS A 12 -7.316 -5.071 -0.206 1.00 1.06 H new ATOM 0 HD3 LYS A 12 -5.679 -5.315 0.370 1.00 1.06 H new ATOM 0 HE2 LYS A 12 -7.904 -7.371 0.178 1.00 1.53 H new ATOM 0 HE3 LYS A 12 -6.378 -7.362 -0.683 1.00 1.53 H new ATOM 0 HZ1 LYS A 12 -6.090 -8.900 1.013 1.00 2.22 H new ATOM 0 HZ2 LYS A 12 -5.318 -7.514 1.617 1.00 2.22 H new ATOM 0 HZ3 LYS A 12 -6.864 -7.937 2.178 1.00 2.22 H new ATOM 174 N PHE A 13 -5.745 -0.634 1.214 1.00 0.25 N ATOM 175 CA PHE A 13 -5.793 0.793 1.498 1.00 0.25 C ATOM 176 C PHE A 13 -7.036 1.460 0.924 1.00 0.26 C ATOM 177 O PHE A 13 -7.486 1.150 -0.186 1.00 0.41 O ATOM 178 CB PHE A 13 -4.536 1.484 0.982 1.00 0.32 C ATOM 179 CG PHE A 13 -3.334 1.192 1.827 1.00 0.34 C ATOM 180 CD1 PHE A 13 -2.976 2.041 2.859 1.00 0.48 C ATOM 181 CD2 PHE A 13 -2.549 0.076 1.577 1.00 0.37 C ATOM 182 CE1 PHE A 13 -1.860 1.782 3.627 1.00 0.53 C ATOM 183 CE2 PHE A 13 -1.432 -0.189 2.346 1.00 0.42 C ATOM 184 CZ PHE A 13 -1.125 0.637 3.415 1.00 0.44 C ATOM 0 H PHE A 13 -5.466 -0.866 0.261 1.00 0.25 H new ATOM 0 HA PHE A 13 -5.842 0.899 2.582 1.00 0.25 H new ATOM 0 HB2 PHE A 13 -4.343 1.163 -0.042 1.00 0.32 H new ATOM 0 HB3 PHE A 13 -4.703 2.561 0.953 1.00 0.32 H new ATOM 0 HD1 PHE A 13 -3.576 2.915 3.065 1.00 0.48 H new ATOM 0 HD2 PHE A 13 -2.814 -0.593 0.772 1.00 0.37 H new ATOM 0 HE1 PHE A 13 -1.562 2.479 4.396 1.00 0.53 H new ATOM 0 HE2 PHE A 13 -0.802 -1.035 2.115 1.00 0.42 H new ATOM 0 HZ PHE A 13 -0.312 0.384 4.080 1.00 0.44 H new ATOM 194 N LEU A 14 -7.575 2.388 1.698 1.00 0.28 N ATOM 195 CA LEU A 14 -8.687 3.216 1.264 1.00 0.37 C ATOM 196 C LEU A 14 -8.129 4.518 0.711 1.00 0.33 C ATOM 197 O LEU A 14 -8.823 5.290 0.043 1.00 0.52 O ATOM 198 CB LEU A 14 -9.653 3.505 2.424 1.00 0.57 C ATOM 199 CG LEU A 14 -10.413 2.295 2.995 1.00 1.15 C ATOM 200 CD1 LEU A 14 -9.487 1.369 3.772 1.00 1.91 C ATOM 201 CD2 LEU A 14 -11.556 2.757 3.882 1.00 1.81 C ATOM 0 H LEU A 14 -7.253 2.588 2.645 1.00 0.28 H new ATOM 0 HA LEU A 14 -9.249 2.687 0.494 1.00 0.37 H new ATOM 0 HB2 LEU A 14 -9.088 3.967 3.233 1.00 0.57 H new ATOM 0 HB3 LEU A 14 -10.384 4.240 2.086 1.00 0.57 H new ATOM 0 HG LEU A 14 -10.820 1.734 2.154 1.00 1.15 H new ATOM 0 HD11 LEU A 14 -10.058 0.526 4.161 1.00 1.91 H new ATOM 0 HD12 LEU A 14 -8.702 1.002 3.111 1.00 1.91 H new ATOM 0 HD13 LEU A 14 -9.038 1.916 4.601 1.00 1.91 H new ATOM 0 HD21 LEU A 14 -12.083 1.889 4.278 1.00 1.81 H new ATOM 0 HD22 LEU A 14 -11.160 3.348 4.707 1.00 1.81 H new ATOM 0 HD23 LEU A 14 -12.246 3.366 3.298 1.00 1.81 H new ATOM 213 N ASP A 15 -6.860 4.744 1.018 1.00 0.32 N ATOM 214 CA ASP A 15 -6.118 5.891 0.516 1.00 0.36 C ATOM 215 C ASP A 15 -5.251 5.460 -0.654 1.00 0.23 C ATOM 216 O ASP A 15 -4.747 4.340 -0.681 1.00 0.25 O ATOM 217 CB ASP A 15 -5.208 6.468 1.604 1.00 0.58 C ATOM 218 CG ASP A 15 -5.964 6.992 2.804 1.00 1.13 C ATOM 219 OD1 ASP A 15 -6.495 8.123 2.732 1.00 1.54 O ATOM 220 OD2 ASP A 15 -6.046 6.267 3.817 1.00 2.03 O ATOM 0 H ASP A 15 -6.313 4.134 1.626 1.00 0.32 H new ATOM 0 HA ASP A 15 -6.835 6.651 0.204 1.00 0.36 H new ATOM 0 HB2 ASP A 15 -4.511 5.696 1.931 1.00 0.58 H new ATOM 0 HB3 ASP A 15 -4.612 7.275 1.178 1.00 0.58 H new ATOM 225 N ALA A 16 -5.063 6.350 -1.614 1.00 0.25 N ATOM 226 CA ALA A 16 -4.223 6.052 -2.758 1.00 0.28 C ATOM 227 C ALA A 16 -2.827 6.533 -2.447 1.00 0.21 C ATOM 228 O ALA A 16 -1.829 5.869 -2.716 1.00 0.23 O ATOM 229 CB ALA A 16 -4.760 6.718 -4.019 1.00 0.45 C ATOM 0 H ALA A 16 -5.480 7.281 -1.623 1.00 0.25 H new ATOM 0 HA ALA A 16 -4.216 4.978 -2.945 1.00 0.28 H new ATOM 0 HB1 ALA A 16 -4.111 6.478 -4.862 1.00 0.45 H new ATOM 0 HB2 ALA A 16 -5.767 6.355 -4.222 1.00 0.45 H new ATOM 0 HB3 ALA A 16 -4.786 7.798 -3.877 1.00 0.45 H new ATOM 235 N ASN A 17 -2.793 7.690 -1.816 1.00 0.22 N ATOM 236 CA ASN A 17 -1.558 8.343 -1.441 1.00 0.28 C ATOM 237 C ASN A 17 -0.791 7.494 -0.433 1.00 0.24 C ATOM 238 O ASN A 17 0.433 7.381 -0.497 1.00 0.28 O ATOM 239 CB ASN A 17 -1.891 9.701 -0.838 1.00 0.39 C ATOM 240 CG ASN A 17 -0.713 10.660 -0.886 1.00 0.59 C ATOM 241 OD1 ASN A 17 0.136 10.569 -1.772 1.00 1.06 O ATOM 242 ND2 ASN A 17 -0.656 11.589 0.055 1.00 1.45 N ATOM 0 H ASN A 17 -3.630 8.207 -1.547 1.00 0.22 H new ATOM 0 HA ASN A 17 -0.929 8.472 -2.322 1.00 0.28 H new ATOM 0 HB2 ASN A 17 -2.733 10.137 -1.375 1.00 0.39 H new ATOM 0 HB3 ASN A 17 -2.206 9.569 0.197 1.00 0.39 H new ATOM 0 HD21 ASN A 17 0.111 12.261 0.062 1.00 1.45 H new ATOM 0 HD22 ASN A 17 -1.379 11.633 0.773 1.00 1.45 H new ATOM 249 N SER A 18 -1.529 6.887 0.487 1.00 0.20 N ATOM 250 CA SER A 18 -0.933 6.034 1.505 1.00 0.20 C ATOM 251 C SER A 18 -0.563 4.682 0.912 1.00 0.17 C ATOM 252 O SER A 18 0.427 4.077 1.304 1.00 0.24 O ATOM 253 CB SER A 18 -1.902 5.850 2.673 1.00 0.26 C ATOM 254 OG SER A 18 -2.310 7.103 3.199 1.00 1.05 O ATOM 0 H SER A 18 -2.544 6.970 0.549 1.00 0.20 H new ATOM 0 HA SER A 18 -0.026 6.513 1.873 1.00 0.20 H new ATOM 0 HB2 SER A 18 -2.776 5.290 2.340 1.00 0.26 H new ATOM 0 HB3 SER A 18 -1.425 5.261 3.456 1.00 0.26 H new ATOM 0 HG SER A 18 -2.931 6.959 3.944 1.00 1.05 H new ATOM 260 N LEU A 19 -1.358 4.225 -0.046 1.00 0.15 N ATOM 261 CA LEU A 19 -1.094 2.963 -0.724 1.00 0.16 C ATOM 262 C LEU A 19 0.236 3.041 -1.454 1.00 0.13 C ATOM 263 O LEU A 19 1.152 2.272 -1.177 1.00 0.13 O ATOM 264 CB LEU A 19 -2.239 2.647 -1.699 1.00 0.25 C ATOM 265 CG LEU A 19 -2.141 1.330 -2.491 1.00 0.24 C ATOM 266 CD1 LEU A 19 -1.381 1.518 -3.791 1.00 0.78 C ATOM 267 CD2 LEU A 19 -1.495 0.227 -1.663 1.00 0.87 C ATOM 0 H LEU A 19 -2.193 4.711 -0.372 1.00 0.15 H new ATOM 0 HA LEU A 19 -1.037 2.159 0.010 1.00 0.16 H new ATOM 0 HB2 LEU A 19 -3.171 2.634 -1.134 1.00 0.25 H new ATOM 0 HB3 LEU A 19 -2.311 3.467 -2.413 1.00 0.25 H new ATOM 0 HG LEU A 19 -3.161 1.028 -2.729 1.00 0.24 H new ATOM 0 HD11 LEU A 19 -1.331 0.568 -4.324 1.00 0.78 H new ATOM 0 HD12 LEU A 19 -1.894 2.255 -4.409 1.00 0.78 H new ATOM 0 HD13 LEU A 19 -0.371 1.866 -3.575 1.00 0.78 H new ATOM 0 HD21 LEU A 19 -1.442 -0.688 -2.253 1.00 0.87 H new ATOM 0 HD22 LEU A 19 -0.489 0.531 -1.374 1.00 0.87 H new ATOM 0 HD23 LEU A 19 -2.091 0.047 -0.768 1.00 0.87 H new ATOM 279 N ALA A 20 0.329 3.985 -2.378 1.00 0.17 N ATOM 280 CA ALA A 20 1.542 4.181 -3.165 1.00 0.20 C ATOM 281 C ALA A 20 2.765 4.430 -2.279 1.00 0.17 C ATOM 282 O ALA A 20 3.846 3.911 -2.558 1.00 0.20 O ATOM 283 CB ALA A 20 1.356 5.328 -4.145 1.00 0.26 C ATOM 0 H ALA A 20 -0.426 4.633 -2.604 1.00 0.17 H new ATOM 0 HA ALA A 20 1.724 3.261 -3.721 1.00 0.20 H new ATOM 0 HB1 ALA A 20 2.269 5.463 -4.725 1.00 0.26 H new ATOM 0 HB2 ALA A 20 0.529 5.101 -4.818 1.00 0.26 H new ATOM 0 HB3 ALA A 20 1.137 6.244 -3.596 1.00 0.26 H new ATOM 289 N GLN A 21 2.603 5.207 -1.207 1.00 0.16 N ATOM 290 CA GLN A 21 3.724 5.466 -0.307 1.00 0.18 C ATOM 291 C GLN A 21 4.059 4.208 0.486 1.00 0.13 C ATOM 292 O GLN A 21 5.183 4.038 0.943 1.00 0.15 O ATOM 293 CB GLN A 21 3.440 6.620 0.659 1.00 0.25 C ATOM 294 CG GLN A 21 2.678 6.205 1.907 1.00 0.27 C ATOM 295 CD GLN A 21 2.612 7.310 2.938 1.00 0.60 C ATOM 296 OE1 GLN A 21 1.693 8.126 2.934 1.00 1.29 O ATOM 297 NE2 GLN A 21 3.583 7.337 3.840 1.00 1.31 N ATOM 0 H GLN A 21 1.726 5.658 -0.946 1.00 0.16 H new ATOM 0 HA GLN A 21 4.573 5.755 -0.927 1.00 0.18 H new ATOM 0 HB2 GLN A 21 4.386 7.073 0.956 1.00 0.25 H new ATOM 0 HB3 GLN A 21 2.870 7.387 0.135 1.00 0.25 H new ATOM 0 HG2 GLN A 21 1.666 5.910 1.630 1.00 0.27 H new ATOM 0 HG3 GLN A 21 3.156 5.330 2.347 1.00 0.27 H new ATOM 0 HE21 GLN A 21 4.328 6.641 3.808 1.00 1.31 H new ATOM 0 HE22 GLN A 21 3.585 8.054 4.566 1.00 1.31 H new ATOM 306 N HIS A 22 3.075 3.336 0.643 1.00 0.10 N ATOM 307 CA HIS A 22 3.268 2.075 1.338 1.00 0.10 C ATOM 308 C HIS A 22 4.078 1.120 0.472 1.00 0.10 C ATOM 309 O HIS A 22 4.968 0.434 0.958 1.00 0.12 O ATOM 310 CB HIS A 22 1.921 1.451 1.720 1.00 0.12 C ATOM 311 CG HIS A 22 2.032 0.048 2.223 1.00 0.15 C ATOM 312 ND1 HIS A 22 2.303 -0.281 3.528 1.00 0.18 N ATOM 313 CD2 HIS A 22 1.931 -1.120 1.550 1.00 0.18 C ATOM 314 CE1 HIS A 22 2.371 -1.612 3.608 1.00 0.21 C ATOM 315 NE2 HIS A 22 2.147 -2.176 2.428 1.00 0.21 N ATOM 0 H HIS A 22 2.127 3.482 0.295 1.00 0.10 H new ATOM 0 HA HIS A 22 3.821 2.267 2.258 1.00 0.10 H new ATOM 0 HB2 HIS A 22 1.449 2.066 2.486 1.00 0.12 H new ATOM 0 HB3 HIS A 22 1.264 1.465 0.850 1.00 0.12 H new ATOM 0 HD1 HIS A 22 2.430 0.375 4.299 1.00 0.18 H new ATOM 0 HD2 HIS A 22 1.716 -1.217 0.496 1.00 0.18 H new ATOM 0 HE1 HIS A 22 2.581 -2.159 4.515 1.00 0.21 H new ATOM 323 N VAL A 23 3.784 1.081 -0.816 1.00 0.13 N ATOM 324 CA VAL A 23 4.591 0.280 -1.726 1.00 0.18 C ATOM 325 C VAL A 23 6.002 0.854 -1.779 1.00 0.19 C ATOM 326 O VAL A 23 6.963 0.153 -2.087 1.00 0.23 O ATOM 327 CB VAL A 23 4.008 0.190 -3.155 1.00 0.23 C ATOM 328 CG1 VAL A 23 3.683 -1.247 -3.506 1.00 0.30 C ATOM 329 CG2 VAL A 23 2.764 1.033 -3.310 1.00 0.21 C ATOM 0 H VAL A 23 3.010 1.583 -1.251 1.00 0.13 H new ATOM 0 HA VAL A 23 4.597 -0.737 -1.334 1.00 0.18 H new ATOM 0 HB VAL A 23 4.769 0.573 -3.835 1.00 0.23 H new ATOM 0 HG11 VAL A 23 3.274 -1.291 -4.515 1.00 0.30 H new ATOM 0 HG12 VAL A 23 4.591 -1.848 -3.456 1.00 0.30 H new ATOM 0 HG13 VAL A 23 2.950 -1.637 -2.800 1.00 0.30 H new ATOM 0 HG21 VAL A 23 2.387 0.941 -4.329 1.00 0.21 H new ATOM 0 HG22 VAL A 23 2.003 0.691 -2.609 1.00 0.21 H new ATOM 0 HG23 VAL A 23 3.004 2.076 -3.105 1.00 0.21 H new ATOM 339 N ARG A 24 6.115 2.135 -1.443 1.00 0.18 N ATOM 340 CA ARG A 24 7.410 2.781 -1.314 1.00 0.21 C ATOM 341 C ARG A 24 8.134 2.300 -0.068 1.00 0.18 C ATOM 342 O ARG A 24 9.338 2.056 -0.112 1.00 0.22 O ATOM 343 CB ARG A 24 7.271 4.293 -1.227 1.00 0.26 C ATOM 344 CG ARG A 24 6.765 4.942 -2.503 1.00 0.33 C ATOM 345 CD ARG A 24 6.683 6.452 -2.360 1.00 0.85 C ATOM 346 NE ARG A 24 7.952 7.038 -1.922 1.00 1.65 N ATOM 347 CZ ARG A 24 8.093 8.302 -1.525 1.00 2.54 C ATOM 348 NH1 ARG A 24 7.052 9.122 -1.517 1.00 2.86 N ATOM 349 NH2 ARG A 24 9.280 8.751 -1.136 1.00 3.52 N ATOM 0 H ARG A 24 5.320 2.746 -1.255 1.00 0.18 H new ATOM 0 HA ARG A 24 7.981 2.518 -2.204 1.00 0.21 H new ATOM 0 HB2 ARG A 24 6.590 4.538 -0.412 1.00 0.26 H new ATOM 0 HB3 ARG A 24 8.240 4.722 -0.973 1.00 0.26 H new ATOM 0 HG2 ARG A 24 7.428 4.689 -3.330 1.00 0.33 H new ATOM 0 HG3 ARG A 24 5.781 4.544 -2.750 1.00 0.33 H new ATOM 0 HD2 ARG A 24 6.393 6.890 -3.315 1.00 0.85 H new ATOM 0 HD3 ARG A 24 5.902 6.705 -1.643 1.00 0.85 H new ATOM 0 HE ARG A 24 8.779 6.441 -1.921 1.00 1.65 H new ATOM 0 HH11 ARG A 24 6.136 8.787 -1.816 1.00 2.86 H new ATOM 0 HH12 ARG A 24 7.166 10.089 -1.212 1.00 2.86 H new ATOM 0 HH21 ARG A 24 10.087 8.128 -1.140 1.00 3.52 H new ATOM 0 HH22 ARG A 24 9.385 9.719 -0.833 1.00 3.52 H new ATOM 363 N ILE A 25 7.411 2.183 1.055 1.00 0.16 N ATOM 364 CA ILE A 25 8.046 1.756 2.298 1.00 0.21 C ATOM 365 C ILE A 25 8.656 0.363 2.145 1.00 0.25 C ATOM 366 O ILE A 25 9.542 -0.020 2.905 1.00 0.35 O ATOM 367 CB ILE A 25 7.100 1.761 3.531 1.00 0.25 C ATOM 368 CG1 ILE A 25 6.165 0.548 3.520 1.00 0.26 C ATOM 369 CG2 ILE A 25 6.302 3.053 3.588 1.00 0.29 C ATOM 370 CD1 ILE A 25 5.379 0.364 4.799 1.00 0.32 C ATOM 0 H ILE A 25 6.411 2.374 1.124 1.00 0.16 H new ATOM 0 HA ILE A 25 8.822 2.497 2.489 1.00 0.21 H new ATOM 0 HB ILE A 25 7.718 1.696 4.426 1.00 0.25 H new ATOM 0 HG12 ILE A 25 5.467 0.648 2.688 1.00 0.26 H new ATOM 0 HG13 ILE A 25 6.754 -0.350 3.336 1.00 0.26 H new ATOM 0 HG21 ILE A 25 5.646 3.037 4.458 1.00 0.29 H new ATOM 0 HG22 ILE A 25 6.985 3.899 3.664 1.00 0.29 H new ATOM 0 HG23 ILE A 25 5.702 3.151 2.683 1.00 0.29 H new ATOM 0 HD11 ILE A 25 4.741 -0.516 4.711 1.00 0.32 H new ATOM 0 HD12 ILE A 25 6.068 0.231 5.633 1.00 0.32 H new ATOM 0 HD13 ILE A 25 4.761 1.244 4.976 1.00 0.32 H new ATOM 382 N HIS A 26 8.175 -0.384 1.154 1.00 0.25 N ATOM 383 CA HIS A 26 8.707 -1.708 0.861 1.00 0.34 C ATOM 384 C HIS A 26 10.041 -1.612 0.132 1.00 0.49 C ATOM 385 O HIS A 26 10.954 -2.395 0.386 1.00 0.65 O ATOM 386 CB HIS A 26 7.712 -2.527 0.036 1.00 0.34 C ATOM 387 CG HIS A 26 6.510 -2.956 0.817 1.00 0.30 C ATOM 388 ND1 HIS A 26 6.569 -3.826 1.884 1.00 0.32 N ATOM 389 CD2 HIS A 26 5.203 -2.600 0.695 1.00 0.35 C ATOM 390 CE1 HIS A 26 5.328 -3.965 2.367 1.00 0.36 C ATOM 391 NE2 HIS A 26 4.469 -3.245 1.686 1.00 0.40 N ATOM 0 H HIS A 26 7.415 -0.092 0.540 1.00 0.25 H new ATOM 0 HA HIS A 26 8.870 -2.216 1.811 1.00 0.34 H new ATOM 0 HB2 HIS A 26 7.388 -1.937 -0.821 1.00 0.34 H new ATOM 0 HB3 HIS A 26 8.216 -3.410 -0.357 1.00 0.34 H new ATOM 0 HD2 HIS A 26 4.801 -1.928 -0.048 1.00 0.35 H new ATOM 0 HE1 HIS A 26 5.068 -4.590 3.209 1.00 0.36 H new ATOM 0 HE2 HIS A 26 3.465 -3.172 1.850 1.00 0.40 H new