USER MOD reduce.3.24.130724 H: found=0, std=0, add=254, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 256 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 Single : A 15 SER OG : rot 180:sc= -0.262 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 22 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 8 N ILE A 2 -25.934 1.992 -5.974 1.00 73.51 N ATOM 9 CA ILE A 2 -25.893 2.668 -4.688 1.00 23.31 C ATOM 10 C ILE A 2 -25.016 1.866 -3.724 1.00 71.55 C ATOM 11 O ILE A 2 -24.854 2.246 -2.565 1.00 3.14 O ATOM 12 CB ILE A 2 -27.310 2.917 -4.168 1.00 41.30 C ATOM 13 CG1 ILE A 2 -27.976 1.607 -3.740 1.00 15.33 C ATOM 14 CG2 ILE A 2 -28.147 3.674 -5.200 1.00 64.50 C ATOM 15 CD1 ILE A 2 -28.772 1.793 -2.447 1.00 60.01 C ATOM 0 HA ILE A 2 -25.438 3.653 -4.789 1.00 23.31 H new ATOM 0 HB ILE A 2 -27.242 3.548 -3.282 1.00 41.30 H new ATOM 0 HG12 ILE A 2 -28.638 1.256 -4.532 1.00 15.33 H new ATOM 0 HG13 ILE A 2 -27.216 0.839 -3.596 1.00 15.33 H new ATOM 0 HG21 ILE A 2 -29.150 3.838 -4.805 1.00 64.50 H new ATOM 0 HG22 ILE A 2 -27.679 4.635 -5.414 1.00 64.50 H new ATOM 0 HG23 ILE A 2 -28.209 3.089 -6.118 1.00 64.50 H new ATOM 0 HD11 ILE A 2 -29.235 0.847 -2.165 1.00 60.01 H new ATOM 0 HD12 ILE A 2 -28.103 2.120 -1.652 1.00 60.01 H new ATOM 0 HD13 ILE A 2 -29.547 2.544 -2.601 1.00 60.01 H new ATOM 27 N GLY A 3 -24.473 0.772 -4.237 1.00 41.34 N ATOM 28 CA GLY A 3 -23.616 -0.085 -3.436 1.00 25.01 C ATOM 29 C GLY A 3 -22.145 0.112 -3.805 1.00 75.53 C ATOM 30 O GLY A 3 -21.302 -0.723 -3.478 1.00 42.33 O ATOM 0 H GLY A 3 -24.610 0.459 -5.198 1.00 41.34 H new ATOM 0 HA2 GLY A 3 -23.762 0.135 -2.378 1.00 25.01 H new ATOM 0 HA3 GLY A 3 -23.896 -1.128 -3.586 1.00 25.01 H new ATOM 34 N ALA A 4 -21.879 1.222 -4.477 1.00 45.32 N ATOM 35 CA ALA A 4 -20.524 1.540 -4.893 1.00 11.02 C ATOM 36 C ALA A 4 -19.693 1.917 -3.664 1.00 24.22 C ATOM 37 O ALA A 4 -18.480 2.087 -3.760 1.00 32.11 O ATOM 38 CB ALA A 4 -20.559 2.657 -5.938 1.00 42.23 C ATOM 0 H ALA A 4 -22.580 1.913 -4.744 1.00 45.32 H new ATOM 0 HA ALA A 4 -20.052 0.674 -5.357 1.00 11.02 H new ATOM 0 HB1 ALA A 4 -19.542 2.895 -6.250 1.00 42.23 H new ATOM 0 HB2 ALA A 4 -21.136 2.329 -6.802 1.00 42.23 H new ATOM 0 HB3 ALA A 4 -21.024 3.544 -5.507 1.00 42.23 H new ATOM 44 N LEU A 5 -20.382 2.035 -2.539 1.00 73.33 N ATOM 45 CA LEU A 5 -19.724 2.389 -1.293 1.00 32.35 C ATOM 46 C LEU A 5 -18.871 1.209 -0.819 1.00 72.02 C ATOM 47 O LEU A 5 -17.860 1.400 -0.144 1.00 44.23 O ATOM 48 CB LEU A 5 -20.749 2.861 -0.259 1.00 1.23 C ATOM 49 CG LEU A 5 -20.285 3.969 0.688 1.00 62.51 C ATOM 50 CD1 LEU A 5 -20.591 5.350 0.108 1.00 42.33 C ATOM 51 CD2 LEU A 5 -20.889 3.787 2.082 1.00 0.24 C ATOM 0 H LEU A 5 -21.389 1.892 -2.464 1.00 73.33 H new ATOM 0 HA LEU A 5 -19.049 3.231 -1.445 1.00 32.35 H new ATOM 0 HB2 LEU A 5 -21.635 3.211 -0.789 1.00 1.23 H new ATOM 0 HB3 LEU A 5 -21.053 2.002 0.340 1.00 1.23 H new ATOM 0 HG LEU A 5 -19.203 3.897 0.793 1.00 62.51 H new ATOM 0 HD11 LEU A 5 -20.251 6.119 0.801 1.00 42.33 H new ATOM 0 HD12 LEU A 5 -20.075 5.467 -0.845 1.00 42.33 H new ATOM 0 HD13 LEU A 5 -21.665 5.450 -0.046 1.00 42.33 H new ATOM 0 HD21 LEU A 5 -20.543 4.588 2.736 1.00 0.24 H new ATOM 0 HD22 LEU A 5 -21.976 3.818 2.014 1.00 0.24 H new ATOM 0 HD23 LEU A 5 -20.578 2.825 2.490 1.00 0.24 H new ATOM 63 N PHE A 6 -19.311 0.016 -1.190 1.00 52.53 N ATOM 64 CA PHE A 6 -18.601 -1.194 -0.813 1.00 34.13 C ATOM 65 C PHE A 6 -17.323 -1.360 -1.638 1.00 3.35 C ATOM 66 O PHE A 6 -16.278 -1.730 -1.103 1.00 5.50 O ATOM 67 CB PHE A 6 -19.536 -2.370 -1.099 1.00 42.34 C ATOM 68 CG PHE A 6 -19.247 -3.615 -0.259 1.00 62.04 C ATOM 69 CD1 PHE A 6 -18.070 -4.279 -0.410 1.00 73.03 C ATOM 70 CD2 PHE A 6 -20.168 -4.058 0.639 1.00 11.53 C ATOM 71 CE1 PHE A 6 -17.802 -5.435 0.370 1.00 71.10 C ATOM 72 CE2 PHE A 6 -19.900 -5.214 1.419 1.00 40.44 C ATOM 73 CZ PHE A 6 -18.722 -5.878 1.268 1.00 54.43 C ATOM 0 H PHE A 6 -20.151 -0.139 -1.748 1.00 52.53 H new ATOM 0 HA PHE A 6 -18.318 -1.147 0.239 1.00 34.13 H new ATOM 0 HB2 PHE A 6 -20.564 -2.055 -0.921 1.00 42.34 H new ATOM 0 HB3 PHE A 6 -19.461 -2.631 -2.155 1.00 42.34 H new ATOM 0 HD1 PHE A 6 -17.339 -3.927 -1.123 1.00 73.03 H new ATOM 0 HD2 PHE A 6 -21.103 -3.531 0.759 1.00 11.53 H new ATOM 0 HE1 PHE A 6 -16.867 -5.962 0.250 1.00 71.10 H new ATOM 0 HE2 PHE A 6 -20.631 -5.566 2.132 1.00 40.44 H new ATOM 0 HZ PHE A 6 -18.518 -6.757 1.861 1.00 54.43 H new ATOM 83 N LEU A 7 -17.448 -1.081 -2.927 1.00 70.33 N ATOM 84 CA LEU A 7 -16.316 -1.195 -3.831 1.00 24.01 C ATOM 85 C LEU A 7 -15.174 -0.313 -3.324 1.00 53.10 C ATOM 86 O LEU A 7 -14.022 -0.743 -3.289 1.00 42.11 O ATOM 87 CB LEU A 7 -16.744 -0.884 -5.267 1.00 62.44 C ATOM 88 CG LEU A 7 -16.053 -1.697 -6.364 1.00 75.31 C ATOM 89 CD1 LEU A 7 -16.512 -3.155 -6.337 1.00 14.15 C ATOM 90 CD2 LEU A 7 -16.264 -1.054 -7.736 1.00 3.24 C ATOM 0 H LEU A 7 -18.316 -0.776 -3.367 1.00 70.33 H new ATOM 0 HA LEU A 7 -15.944 -2.219 -3.849 1.00 24.01 H new ATOM 0 HB2 LEU A 7 -17.819 -1.043 -5.347 1.00 62.44 H new ATOM 0 HB3 LEU A 7 -16.563 0.174 -5.458 1.00 62.44 H new ATOM 0 HG LEU A 7 -14.981 -1.694 -6.168 1.00 75.31 H new ATOM 0 HD11 LEU A 7 -16.006 -3.710 -7.127 1.00 14.15 H new ATOM 0 HD12 LEU A 7 -16.268 -3.595 -5.370 1.00 14.15 H new ATOM 0 HD13 LEU A 7 -17.590 -3.200 -6.495 1.00 14.15 H new ATOM 0 HD21 LEU A 7 -15.763 -1.651 -8.498 1.00 3.24 H new ATOM 0 HD22 LEU A 7 -17.331 -1.006 -7.955 1.00 3.24 H new ATOM 0 HD23 LEU A 7 -15.849 -0.046 -7.733 1.00 3.24 H new ATOM 102 N GLY A 8 -15.532 0.905 -2.945 1.00 31.14 N ATOM 103 CA GLY A 8 -14.551 1.851 -2.442 1.00 1.42 C ATOM 104 C GLY A 8 -13.974 1.384 -1.104 1.00 64.43 C ATOM 105 O GLY A 8 -12.787 1.566 -0.837 1.00 63.40 O ATOM 0 H GLY A 8 -16.488 1.258 -2.976 1.00 31.14 H new ATOM 0 HA2 GLY A 8 -13.747 1.967 -3.168 1.00 1.42 H new ATOM 0 HA3 GLY A 8 -15.014 2.830 -2.320 1.00 1.42 H new ATOM 109 N PHE A 9 -14.843 0.791 -0.297 1.00 73.50 N ATOM 110 CA PHE A 9 -14.435 0.298 1.008 1.00 21.04 C ATOM 111 C PHE A 9 -13.243 -0.654 0.886 1.00 45.22 C ATOM 112 O PHE A 9 -12.267 -0.529 1.623 1.00 4.25 O ATOM 113 CB PHE A 9 -15.627 -0.468 1.589 1.00 54.44 C ATOM 114 CG PHE A 9 -15.558 -0.669 3.104 1.00 52.24 C ATOM 115 CD1 PHE A 9 -15.209 0.367 3.913 1.00 54.11 C ATOM 116 CD2 PHE A 9 -15.845 -1.885 3.642 1.00 53.23 C ATOM 117 CE1 PHE A 9 -15.145 0.180 5.319 1.00 55.10 C ATOM 118 CE2 PHE A 9 -15.781 -2.072 5.048 1.00 53.23 C ATOM 119 CZ PHE A 9 -15.432 -1.035 5.857 1.00 4.11 C ATOM 0 H PHE A 9 -15.827 0.641 -0.522 1.00 73.50 H new ATOM 0 HA PHE A 9 -14.137 1.131 1.644 1.00 21.04 H new ATOM 0 HB2 PHE A 9 -16.544 0.068 1.345 1.00 54.44 H new ATOM 0 HB3 PHE A 9 -15.690 -1.443 1.106 1.00 54.44 H new ATOM 0 HD1 PHE A 9 -14.980 1.332 3.486 1.00 54.11 H new ATOM 0 HD2 PHE A 9 -16.122 -2.708 3.000 1.00 53.23 H new ATOM 0 HE1 PHE A 9 -14.868 1.003 5.961 1.00 55.10 H new ATOM 0 HE2 PHE A 9 -16.009 -3.037 5.475 1.00 53.23 H new ATOM 0 HZ PHE A 9 -15.383 -1.177 6.926 1.00 4.11 H new ATOM 129 N LEU A 10 -13.363 -1.584 -0.050 1.00 44.31 N ATOM 130 CA LEU A 10 -12.308 -2.557 -0.278 1.00 3.03 C ATOM 131 C LEU A 10 -11.148 -1.882 -1.011 1.00 13.41 C ATOM 132 O LEU A 10 -10.000 -2.304 -0.887 1.00 34.44 O ATOM 133 CB LEU A 10 -12.860 -3.787 -1.001 1.00 42.14 C ATOM 134 CG LEU A 10 -12.440 -3.950 -2.463 1.00 0.32 C ATOM 135 CD1 LEU A 10 -11.152 -4.770 -2.574 1.00 53.22 C ATOM 136 CD2 LEU A 10 -13.574 -4.550 -3.297 1.00 45.34 C ATOM 0 H LEU A 10 -14.175 -1.684 -0.659 1.00 44.31 H new ATOM 0 HA LEU A 10 -11.916 -2.923 0.671 1.00 3.03 H new ATOM 0 HB2 LEU A 10 -12.549 -4.676 -0.453 1.00 42.14 H new ATOM 0 HB3 LEU A 10 -13.949 -3.751 -0.958 1.00 42.14 H new ATOM 0 HG LEU A 10 -12.230 -2.961 -2.870 1.00 0.32 H new ATOM 0 HD11 LEU A 10 -10.875 -4.872 -3.623 1.00 53.22 H new ATOM 0 HD12 LEU A 10 -10.351 -4.265 -2.034 1.00 53.22 H new ATOM 0 HD13 LEU A 10 -11.312 -5.759 -2.144 1.00 53.22 H new ATOM 0 HD21 LEU A 10 -13.248 -4.655 -4.332 1.00 45.34 H new ATOM 0 HD22 LEU A 10 -13.839 -5.529 -2.899 1.00 45.34 H new ATOM 0 HD23 LEU A 10 -14.443 -3.894 -3.255 1.00 45.34 H new ATOM 148 N GLY A 11 -11.488 -0.843 -1.761 1.00 14.12 N ATOM 149 CA GLY A 11 -10.488 -0.105 -2.515 1.00 60.23 C ATOM 150 C GLY A 11 -9.715 0.853 -1.607 1.00 72.41 C ATOM 151 O GLY A 11 -8.616 1.287 -1.949 1.00 54.42 O ATOM 0 H GLY A 11 -12.441 -0.495 -1.863 1.00 14.12 H new ATOM 0 HA2 GLY A 11 -9.796 -0.802 -2.988 1.00 60.23 H new ATOM 0 HA3 GLY A 11 -10.971 0.456 -3.315 1.00 60.23 H new ATOM 155 N ALA A 12 -10.319 1.156 -0.467 1.00 3.42 N ATOM 156 CA ALA A 12 -9.701 2.055 0.492 1.00 55.15 C ATOM 157 C ALA A 12 -8.467 1.380 1.095 1.00 53.21 C ATOM 158 O ALA A 12 -7.424 2.013 1.253 1.00 61.33 O ATOM 159 CB ALA A 12 -10.726 2.452 1.556 1.00 4.13 C ATOM 0 H ALA A 12 -11.230 0.794 -0.186 1.00 3.42 H new ATOM 0 HA ALA A 12 -9.370 2.970 0.001 1.00 55.15 H new ATOM 0 HB1 ALA A 12 -10.261 3.127 2.275 1.00 4.13 H new ATOM 0 HB2 ALA A 12 -11.569 2.953 1.080 1.00 4.13 H new ATOM 0 HB3 ALA A 12 -11.079 1.559 2.072 1.00 4.13 H new ATOM 165 N ALA A 13 -8.626 0.105 1.414 1.00 1.24 N ATOM 166 CA ALA A 13 -7.538 -0.662 1.996 1.00 5.44 C ATOM 167 C ALA A 13 -6.347 -0.659 1.036 1.00 12.45 C ATOM 168 O ALA A 13 -5.200 -0.780 1.463 1.00 2.42 O ATOM 169 CB ALA A 13 -8.025 -2.077 2.316 1.00 21.22 C ATOM 0 H ALA A 13 -9.492 -0.417 1.281 1.00 1.24 H new ATOM 0 HA ALA A 13 -7.208 -0.211 2.932 1.00 5.44 H new ATOM 0 HB1 ALA A 13 -7.209 -2.653 2.753 1.00 21.22 H new ATOM 0 HB2 ALA A 13 -8.852 -2.026 3.024 1.00 21.22 H new ATOM 0 HB3 ALA A 13 -8.361 -2.562 1.400 1.00 21.22 H new ATOM 175 N GLY A 14 -6.660 -0.519 -0.244 1.00 4.24 N ATOM 176 CA GLY A 14 -5.630 -0.499 -1.269 1.00 50.10 C ATOM 177 C GLY A 14 -4.921 0.856 -1.307 1.00 40.25 C ATOM 178 O GLY A 14 -3.702 0.928 -1.158 1.00 31.34 O ATOM 0 H GLY A 14 -7.613 -0.418 -0.595 1.00 4.24 H new ATOM 0 HA2 GLY A 14 -4.904 -1.288 -1.075 1.00 50.10 H new ATOM 0 HA3 GLY A 14 -6.076 -0.708 -2.242 1.00 50.10 H new ATOM 182 N SER A 15 -5.715 1.897 -1.507 1.00 51.34 N ATOM 183 CA SER A 15 -5.180 3.247 -1.567 1.00 30.33 C ATOM 184 C SER A 15 -4.333 3.529 -0.324 1.00 62.32 C ATOM 185 O SER A 15 -3.357 4.275 -0.390 1.00 71.33 O ATOM 186 CB SER A 15 -6.301 4.280 -1.690 1.00 44.54 C ATOM 187 OG SER A 15 -7.567 3.668 -1.923 1.00 60.02 O ATOM 0 H SER A 15 -6.726 1.833 -1.630 1.00 51.34 H new ATOM 0 HA SER A 15 -4.552 3.326 -2.454 1.00 30.33 H new ATOM 0 HB2 SER A 15 -6.348 4.875 -0.778 1.00 44.54 H new ATOM 0 HB3 SER A 15 -6.074 4.966 -2.506 1.00 44.54 H new ATOM 0 HG SER A 15 -8.257 4.360 -1.994 1.00 60.02 H new ATOM 193 N LYS A 16 -4.737 2.918 0.780 1.00 4.42 N ATOM 194 CA LYS A 16 -4.028 3.094 2.035 1.00 62.12 C ATOM 195 C LYS A 16 -2.624 2.501 1.910 1.00 14.05 C ATOM 196 O LYS A 16 -1.630 3.208 2.073 1.00 12.40 O ATOM 197 CB LYS A 16 -4.839 2.514 3.195 1.00 25.22 C ATOM 198 CG LYS A 16 -6.175 3.243 3.348 1.00 22.34 C ATOM 199 CD LYS A 16 -6.087 4.329 4.423 1.00 30.21 C ATOM 200 CE LYS A 16 -6.463 3.771 5.798 1.00 4.20 C ATOM 201 NZ LYS A 16 -5.269 3.694 6.669 1.00 60.41 N ATOM 0 H LYS A 16 -5.547 2.300 0.831 1.00 4.42 H new ATOM 0 HA LYS A 16 -3.908 4.154 2.259 1.00 62.12 H new ATOM 0 HB2 LYS A 16 -5.017 1.452 3.024 1.00 25.22 H new ATOM 0 HB3 LYS A 16 -4.268 2.596 4.120 1.00 25.22 H new ATOM 0 HG2 LYS A 16 -6.460 3.691 2.396 1.00 22.34 H new ATOM 0 HG3 LYS A 16 -6.955 2.529 3.611 1.00 22.34 H new ATOM 0 HD2 LYS A 16 -5.075 4.733 4.455 1.00 30.21 H new ATOM 0 HD3 LYS A 16 -6.752 5.154 4.167 1.00 30.21 H new ATOM 0 HE2 LYS A 16 -7.218 4.406 6.261 1.00 4.20 H new ATOM 0 HE3 LYS A 16 -6.904 2.781 5.687 1.00 4.20 H new ATOM 0 HZ1 LYS A 16 -5.541 3.314 7.598 1.00 60.41 H new ATOM 0 HZ2 LYS A 16 -4.561 3.070 6.233 1.00 60.41 H new ATOM 0 HZ3 LYS A 16 -4.865 4.645 6.789 1.00 60.41 H new ATOM 214 N LYS A 17 -2.585 1.208 1.622 1.00 2.13 N ATOM 215 CA LYS A 17 -1.318 0.512 1.474 1.00 4.23 C ATOM 216 C LYS A 17 -0.384 1.344 0.593 1.00 1.34 C ATOM 217 O LYS A 17 0.687 1.757 1.035 1.00 41.22 O ATOM 218 CB LYS A 17 -1.547 -0.910 0.957 1.00 53.11 C ATOM 219 CG LYS A 17 -0.353 -1.811 1.285 1.00 44.12 C ATOM 220 CD LYS A 17 -0.582 -2.566 2.596 1.00 30.41 C ATOM 221 CE LYS A 17 -0.988 -4.017 2.329 1.00 32.51 C ATOM 222 NZ LYS A 17 -2.326 -4.293 2.898 1.00 43.03 N ATOM 0 H LYS A 17 -3.411 0.624 1.487 1.00 2.13 H new ATOM 0 HA LYS A 17 -0.828 0.401 2.441 1.00 4.23 H new ATOM 0 HB2 LYS A 17 -2.452 -1.322 1.404 1.00 53.11 H new ATOM 0 HB3 LYS A 17 -1.705 -0.888 -0.121 1.00 53.11 H new ATOM 0 HG2 LYS A 17 -0.195 -2.522 0.474 1.00 44.12 H new ATOM 0 HG3 LYS A 17 0.552 -1.209 1.361 1.00 44.12 H new ATOM 0 HD2 LYS A 17 0.327 -2.544 3.196 1.00 30.41 H new ATOM 0 HD3 LYS A 17 -1.359 -2.068 3.176 1.00 30.41 H new ATOM 0 HE2 LYS A 17 -0.996 -4.207 1.256 1.00 32.51 H new ATOM 0 HE3 LYS A 17 -0.253 -4.693 2.767 1.00 32.51 H new ATOM 0 HZ1 LYS A 17 -2.587 -5.282 2.708 1.00 43.03 H new ATOM 0 HZ2 LYS A 17 -2.307 -4.131 3.925 1.00 43.03 H new ATOM 0 HZ3 LYS A 17 -3.026 -3.660 2.461 1.00 43.03 H new ATOM 254 N LYS A 19 0.392 8.417 -2.058 1.00 32.42 N ATOM 255 CA LYS A 19 0.660 8.482 -0.631 1.00 14.33 C ATOM 256 C LYS A 19 0.362 9.895 -0.125 1.00 13.12 C ATOM 257 O LYS A 19 -0.170 10.723 -0.862 1.00 45.14 O ATOM 258 CB LYS A 19 2.084 8.009 -0.331 1.00 31.02 C ATOM 259 CG LYS A 19 2.911 7.911 -1.614 1.00 54.44 C ATOM 260 CD LYS A 19 4.329 7.422 -1.316 1.00 13.24 C ATOM 261 CE LYS A 19 4.746 6.320 -2.293 1.00 24.15 C ATOM 262 NZ LYS A 19 4.247 5.004 -1.833 1.00 32.14 N ATOM 0 HA LYS A 19 0.002 7.803 -0.088 1.00 14.33 H new ATOM 0 HB2 LYS A 19 2.562 8.701 0.362 1.00 31.02 H new ATOM 0 HB3 LYS A 19 2.052 7.037 0.160 1.00 31.02 H new ATOM 0 HG2 LYS A 19 2.426 7.228 -2.312 1.00 54.44 H new ATOM 0 HG3 LYS A 19 2.953 8.886 -2.099 1.00 54.44 H new ATOM 0 HD2 LYS A 19 5.027 8.256 -1.384 1.00 13.24 H new ATOM 0 HD3 LYS A 19 4.381 7.046 -0.294 1.00 13.24 H new ATOM 0 HE2 LYS A 19 4.353 6.538 -3.286 1.00 24.15 H new ATOM 0 HE3 LYS A 19 5.832 6.294 -2.379 1.00 24.15 H new ATOM 0 HZ1 LYS A 19 4.538 4.267 -2.507 1.00 32.14 H new ATOM 0 HZ2 LYS A 19 4.643 4.791 -0.895 1.00 32.14 H new ATOM 0 HZ3 LYS A 19 3.209 5.028 -1.774 1.00 32.14 H new ATOM 275 N ASN A 20 0.721 10.128 1.129 1.00 24.24 N ATOM 276 CA ASN A 20 0.498 11.426 1.743 1.00 53.40 C ATOM 277 C ASN A 20 1.692 11.775 2.634 1.00 21.44 C ATOM 278 O ASN A 20 2.266 10.899 3.279 1.00 53.21 O ATOM 279 CB ASN A 20 -0.757 11.415 2.617 1.00 42.44 C ATOM 280 CG ASN A 20 -1.877 12.239 1.977 1.00 62.05 C ATOM 281 OD1 ASN A 20 -2.628 11.770 1.137 1.00 34.35 O ATOM 282 ND2 ASN A 20 -1.947 13.491 2.420 1.00 72.04 N ATOM 0 H ASN A 20 1.165 9.440 1.737 1.00 24.24 H new ATOM 0 HA ASN A 20 0.375 12.159 0.946 1.00 53.40 H new ATOM 0 HB2 ASN A 20 -1.094 10.389 2.764 1.00 42.44 H new ATOM 0 HB3 ASN A 20 -0.522 11.817 3.602 1.00 42.44 H new ATOM 0 HD21 ASN A 20 -2.661 14.122 2.055 1.00 72.04 H new ATOM 0 HD22 ASN A 20 -1.287 13.820 3.125 1.00 72.04 H new ATOM 289 N GLU A 21 2.030 13.056 2.643 1.00 41.52 N ATOM 290 CA GLU A 21 3.144 13.531 3.444 1.00 63.12 C ATOM 291 C GLU A 21 2.935 13.162 4.915 1.00 52.41 C ATOM 292 O GLU A 21 3.895 12.877 5.629 1.00 10.45 O ATOM 293 CB GLU A 21 3.334 15.040 3.280 1.00 52.41 C ATOM 294 CG GLU A 21 4.689 15.486 3.833 1.00 50.34 C ATOM 295 CD GLU A 21 5.428 16.371 2.825 1.00 31.52 C ATOM 296 OE1 GLU A 21 4.883 17.391 2.379 1.00 4.33 O ATOM 297 OE2 GLU A 21 6.611 15.966 2.510 1.00 33.11 O ATOM 0 H GLU A 21 1.551 13.780 2.107 1.00 41.52 H new ATOM 0 HA GLU A 21 4.053 13.043 3.092 1.00 63.12 H new ATOM 0 HB2 GLU A 21 3.262 15.307 2.226 1.00 52.41 H new ATOM 0 HB3 GLU A 21 2.534 15.569 3.798 1.00 52.41 H new ATOM 0 HG2 GLU A 21 4.544 16.033 4.765 1.00 50.34 H new ATOM 0 HG3 GLU A 21 5.296 14.611 4.068 1.00 50.34 H new ATOM 305 N GLN A 22 1.675 13.180 5.323 1.00 74.04 N ATOM 306 CA GLN A 22 1.329 12.851 6.695 1.00 41.03 C ATOM 307 C GLN A 22 1.897 11.481 7.072 1.00 74.53 C ATOM 308 O GLN A 22 2.426 11.306 8.168 1.00 34.23 O ATOM 309 CB GLN A 22 -0.187 12.892 6.903 1.00 55.42 C ATOM 310 CG GLN A 22 -0.622 14.233 7.497 1.00 41.00 C ATOM 311 CD GLN A 22 -1.855 14.779 6.774 1.00 5.05 C ATOM 312 OE1 GLN A 22 -1.766 15.572 5.852 1.00 30.31 O ATOM 313 NE2 GLN A 22 -3.009 14.309 7.243 1.00 73.44 N ATOM 0 H GLN A 22 0.881 13.417 4.728 1.00 74.04 H new ATOM 0 HA GLN A 22 1.773 13.600 7.351 1.00 41.03 H new ATOM 0 HB2 GLN A 22 -0.693 12.730 5.951 1.00 55.42 H new ATOM 0 HB3 GLN A 22 -0.489 12.081 7.566 1.00 55.42 H new ATOM 0 HG2 GLN A 22 -0.842 14.111 8.557 1.00 41.00 H new ATOM 0 HG3 GLN A 22 0.195 14.950 7.422 1.00 41.00 H new ATOM 0 HE21 GLN A 22 -3.012 13.646 8.018 1.00 73.44 H new ATOM 0 HE22 GLN A 22 -3.890 14.612 6.827 1.00 73.44 H new ATOM 322 N GLU A 23 1.767 10.547 6.143 1.00 13.13 N ATOM 323 CA GLU A 23 2.261 9.198 6.364 1.00 52.24 C ATOM 324 C GLU A 23 3.760 9.226 6.672 1.00 2.14 C ATOM 325 O GLU A 23 4.258 8.391 7.426 1.00 23.41 O ATOM 326 CB GLU A 23 1.966 8.302 5.160 1.00 0.02 C ATOM 327 CG GLU A 23 0.620 7.594 5.321 1.00 4.25 C ATOM 328 CD GLU A 23 0.813 6.092 5.540 1.00 33.44 C ATOM 329 OE1 GLU A 23 0.179 5.509 6.433 1.00 53.51 O ATOM 330 OE2 GLU A 23 1.657 5.528 4.743 1.00 41.12 O ATOM 0 H GLU A 23 1.327 10.697 5.235 1.00 13.13 H new ATOM 0 HA GLU A 23 1.740 8.778 7.224 1.00 52.24 H new ATOM 0 HB2 GLU A 23 1.959 8.901 4.249 1.00 0.02 H new ATOM 0 HB3 GLU A 23 2.759 7.562 5.049 1.00 0.02 H new ATOM 0 HG2 GLU A 23 0.079 8.022 6.165 1.00 4.25 H new ATOM 0 HG3 GLU A 23 0.009 7.760 4.434 1.00 4.25 H new ATOM 338 N LEU A 24 4.437 10.194 6.074 1.00 72.24 N ATOM 339 CA LEU A 24 5.869 10.342 6.276 1.00 63.01 C ATOM 340 C LEU A 24 6.125 10.946 7.658 1.00 10.44 C ATOM 341 O LEU A 24 7.085 10.577 8.332 1.00 12.02 O ATOM 342 CB LEU A 24 6.492 11.142 5.130 1.00 63.03 C ATOM 343 CG LEU A 24 7.978 10.893 4.869 1.00 2.53 C ATOM 344 CD1 LEU A 24 8.290 10.955 3.373 1.00 42.51 C ATOM 345 CD2 LEU A 24 8.846 11.861 5.676 1.00 24.03 C ATOM 0 H LEU A 24 4.021 10.884 5.449 1.00 72.24 H new ATOM 0 HA LEU A 24 6.359 9.368 6.258 1.00 63.01 H new ATOM 0 HB2 LEU A 24 5.941 10.920 4.216 1.00 63.03 H new ATOM 0 HB3 LEU A 24 6.352 12.203 5.336 1.00 63.03 H new ATOM 0 HG LEU A 24 8.220 9.885 5.207 1.00 2.53 H new ATOM 0 HD11 LEU A 24 9.353 10.775 3.215 1.00 42.51 H new ATOM 0 HD12 LEU A 24 7.711 10.195 2.849 1.00 42.51 H new ATOM 0 HD13 LEU A 24 8.028 11.940 2.987 1.00 42.51 H new ATOM 0 HD21 LEU A 24 9.898 11.663 5.472 1.00 24.03 H new ATOM 0 HD22 LEU A 24 8.608 12.886 5.392 1.00 24.03 H new ATOM 0 HD23 LEU A 24 8.651 11.725 6.740 1.00 24.03 H new ATOM 357 N LEU A 25 5.249 11.864 8.039 1.00 42.14 N ATOM 358 CA LEU A 25 5.369 12.523 9.329 1.00 20.04 C ATOM 359 C LEU A 25 5.056 11.519 10.440 1.00 61.31 C ATOM 360 O LEU A 25 5.566 11.640 11.553 1.00 5.13 O ATOM 361 CB LEU A 25 4.497 13.780 9.372 1.00 14.22 C ATOM 362 CG LEU A 25 4.123 14.289 10.765 1.00 40.44 C ATOM 363 CD1 LEU A 25 4.309 15.805 10.863 1.00 44.41 C ATOM 364 CD2 LEU A 25 2.704 13.860 11.143 1.00 70.45 C ATOM 0 H LEU A 25 4.453 12.167 7.477 1.00 42.14 H new ATOM 0 HA LEU A 25 6.391 12.867 9.488 1.00 20.04 H new ATOM 0 HB2 LEU A 25 5.018 14.578 8.843 1.00 14.22 H new ATOM 0 HB3 LEU A 25 3.578 13.580 8.821 1.00 14.22 H new ATOM 0 HG LEU A 25 4.800 13.834 11.488 1.00 40.44 H new ATOM 0 HD11 LEU A 25 4.036 16.141 11.863 1.00 44.41 H new ATOM 0 HD12 LEU A 25 5.351 16.057 10.667 1.00 44.41 H new ATOM 0 HD13 LEU A 25 3.672 16.298 10.128 1.00 44.41 H new ATOM 0 HD21 LEU A 25 2.463 14.235 12.138 1.00 70.45 H new ATOM 0 HD22 LEU A 25 1.996 14.267 10.421 1.00 70.45 H new ATOM 0 HD23 LEU A 25 2.640 12.772 11.140 1.00 70.45 H new ATOM 376 N GLU A 26 4.218 10.551 10.099 1.00 34.45 N ATOM 377 CA GLU A 26 3.831 9.526 11.055 1.00 72.43 C ATOM 378 C GLU A 26 5.065 8.774 11.557 1.00 50.34 C ATOM 379 O GLU A 26 5.138 8.404 12.727 1.00 25.43 O ATOM 380 CB GLU A 26 2.813 8.562 10.443 1.00 10.40 C ATOM 381 CG GLU A 26 3.184 7.108 10.744 1.00 73.11 C ATOM 382 CD GLU A 26 2.147 6.146 10.161 1.00 21.43 C ATOM 383 OE1 GLU A 26 1.026 6.052 10.684 1.00 54.11 O ATOM 384 OE2 GLU A 26 2.540 5.482 9.128 1.00 34.14 O ATOM 0 H GLU A 26 3.796 10.454 9.175 1.00 34.45 H new ATOM 0 HA GLU A 26 3.355 10.013 11.907 1.00 72.43 H new ATOM 0 HB2 GLU A 26 1.820 8.777 10.838 1.00 10.40 H new ATOM 0 HB3 GLU A 26 2.766 8.713 9.365 1.00 10.40 H new ATOM 0 HG2 GLU A 26 4.166 6.886 10.327 1.00 73.11 H new ATOM 0 HG3 GLU A 26 3.255 6.963 11.822 1.00 73.11 H new ATOM 392 N LEU A 27 6.006 8.571 10.646 1.00 32.11 N ATOM 393 CA LEU A 27 7.233 7.870 10.981 1.00 53.40 C ATOM 394 C LEU A 27 8.071 8.738 11.922 1.00 62.40 C ATOM 395 O LEU A 27 8.802 8.220 12.764 1.00 34.11 O ATOM 396 CB LEU A 27 7.974 7.450 9.710 1.00 74.41 C ATOM 397 CG LEU A 27 8.614 6.060 9.735 1.00 51.31 C ATOM 398 CD1 LEU A 27 9.748 5.996 10.760 1.00 11.21 C ATOM 399 CD2 LEU A 27 7.561 4.977 9.977 1.00 52.51 C ATOM 0 H LEU A 27 5.943 8.880 9.676 1.00 32.11 H new ATOM 0 HA LEU A 27 7.010 6.945 11.513 1.00 53.40 H new ATOM 0 HB2 LEU A 27 7.275 7.491 8.875 1.00 74.41 H new ATOM 0 HB3 LEU A 27 8.754 8.184 9.509 1.00 74.41 H new ATOM 0 HG LEU A 27 9.054 5.869 8.756 1.00 51.31 H new ATOM 0 HD11 LEU A 27 10.185 4.998 10.757 1.00 11.21 H new ATOM 0 HD12 LEU A 27 10.513 6.728 10.502 1.00 11.21 H new ATOM 0 HD13 LEU A 27 9.355 6.217 11.752 1.00 11.21 H new ATOM 0 HD21 LEU A 27 8.042 3.999 9.990 1.00 52.51 H new ATOM 0 HD22 LEU A 27 7.071 5.154 10.934 1.00 52.51 H new ATOM 0 HD23 LEU A 27 6.819 5.006 9.179 1.00 52.51 H new ATOM 411 N ASP A 28 7.936 10.045 11.749 1.00 3.50 N ATOM 412 CA ASP A 28 8.670 10.989 12.572 1.00 41.15 C ATOM 413 C ASP A 28 8.336 10.743 14.044 1.00 72.32 C ATOM 414 O ASP A 28 9.231 10.686 14.887 1.00 11.10 O ATOM 415 CB ASP A 28 8.284 12.431 12.234 1.00 10.34 C ATOM 416 CG ASP A 28 9.375 13.471 12.499 1.00 43.24 C ATOM 417 OD1 ASP A 28 9.084 14.647 12.768 1.00 1.34 O ATOM 418 OD2 ASP A 28 10.583 13.027 12.419 1.00 21.34 O ATOM 0 H ASP A 28 7.328 10.472 11.050 1.00 3.50 H new ATOM 0 HA ASP A 28 9.734 10.846 12.382 1.00 41.15 H new ATOM 0 HB2 ASP A 28 8.005 12.479 11.181 1.00 10.34 H new ATOM 0 HB3 ASP A 28 7.399 12.699 12.811 1.00 10.34 H new ATOM 424 N LYS A 29 7.045 10.606 14.310 1.00 12.24 N ATOM 425 CA LYS A 29 6.582 10.367 15.667 1.00 13.43 C ATOM 426 C LYS A 29 6.884 8.918 16.057 1.00 24.02 C ATOM 427 O LYS A 29 7.195 8.635 17.212 1.00 10.00 O ATOM 428 CB LYS A 29 5.106 10.746 15.803 1.00 55.32 C ATOM 429 CG LYS A 29 4.501 10.147 17.074 1.00 1.23 C ATOM 430 CD LYS A 29 3.361 11.019 17.603 1.00 60.04 C ATOM 431 CE LYS A 29 2.831 10.481 18.934 1.00 63.23 C ATOM 432 NZ LYS A 29 1.797 11.385 19.483 1.00 65.02 N ATOM 0 H LYS A 29 6.305 10.656 13.609 1.00 12.24 H new ATOM 0 HA LYS A 29 7.117 11.005 16.371 1.00 13.43 H new ATOM 0 HB2 LYS A 29 5.006 11.831 15.825 1.00 55.32 H new ATOM 0 HB3 LYS A 29 4.554 10.393 14.932 1.00 55.32 H new ATOM 0 HG2 LYS A 29 4.130 9.144 16.866 1.00 1.23 H new ATOM 0 HG3 LYS A 29 5.273 10.049 17.837 1.00 1.23 H new ATOM 0 HD2 LYS A 29 3.712 12.042 17.734 1.00 60.04 H new ATOM 0 HD3 LYS A 29 2.553 11.051 16.872 1.00 60.04 H new ATOM 0 HE2 LYS A 29 2.412 9.485 18.790 1.00 63.23 H new ATOM 0 HE3 LYS A 29 3.651 10.382 19.645 1.00 63.23 H new ATOM 0 HZ1 LYS A 29 1.448 11.005 20.386 1.00 65.02 H new ATOM 0 HZ2 LYS A 29 2.208 12.328 19.639 1.00 65.02 H new ATOM 0 HZ3 LYS A 29 1.007 11.459 18.810 1.00 65.02 H new ATOM 445 N TRP A 30 6.779 8.039 15.071 1.00 40.44 N ATOM 446 CA TRP A 30 7.037 6.627 15.296 1.00 41.34 C ATOM 447 C TRP A 30 8.510 6.471 15.678 1.00 45.21 C ATOM 448 O TRP A 30 8.897 5.465 16.270 1.00 21.44 O ATOM 449 CB TRP A 30 6.645 5.796 14.072 1.00 64.41 C ATOM 450 CG TRP A 30 6.580 4.291 14.337 1.00 11.11 C ATOM 451 CD1 TRP A 30 5.491 3.520 14.456 1.00 2.22 C ATOM 452 CD2 TRP A 30 7.702 3.400 14.512 1.00 71.14 C ATOM 453 NE1 TRP A 30 5.826 2.203 14.694 1.00 53.12 N ATOM 454 CE2 TRP A 30 7.214 2.127 14.729 1.00 33.10 C ATOM 455 CE3 TRP A 30 9.084 3.661 14.488 1.00 2.31 C ATOM 456 CZ2 TRP A 30 8.039 1.016 14.939 1.00 21.01 C ATOM 457 CZ3 TRP A 30 9.894 2.540 14.699 1.00 2.44 C ATOM 458 CH2 TRP A 30 9.419 1.252 14.919 1.00 25.54 C ATOM 0 H TRP A 30 6.519 8.278 14.114 1.00 40.44 H new ATOM 0 HA TRP A 30 6.423 6.248 16.113 1.00 41.34 H new ATOM 0 HB2 TRP A 30 5.673 6.134 13.713 1.00 64.41 H new ATOM 0 HB3 TRP A 30 7.363 5.983 13.273 1.00 64.41 H new ATOM 0 HD1 TRP A 30 4.477 3.884 14.376 1.00 2.22 H new ATOM 0 HE1 TRP A 30 5.175 1.428 14.821 1.00 53.12 H new ATOM 0 HE3 TRP A 30 9.488 4.648 14.320 1.00 2.31 H new ATOM 0 HZ2 TRP A 30 7.633 0.030 15.107 1.00 21.01 H new ATOM 0 HZ3 TRP A 30 10.964 2.685 14.690 1.00 2.44 H new ATOM 0 HH2 TRP A 30 10.111 0.437 15.074 1.00 25.54 H new ATOM 469 N ALA A 31 9.291 7.480 15.324 1.00 53.45 N ATOM 470 CA ALA A 31 10.713 7.467 15.621 1.00 74.51 C ATOM 471 C ALA A 31 10.913 7.213 17.117 1.00 20.00 C ATOM 472 O ALA A 31 11.890 6.581 17.517 1.00 74.01 O ATOM 473 CB ALA A 31 11.343 8.784 15.165 1.00 44.43 C ATOM 0 H ALA A 31 8.966 8.313 14.834 1.00 53.45 H new ATOM 0 HA ALA A 31 11.211 6.663 15.079 1.00 74.51 H new ATOM 0 HB1 ALA A 31 12.410 8.773 15.388 1.00 44.43 H new ATOM 0 HB2 ALA A 31 11.198 8.904 14.091 1.00 44.43 H new ATOM 0 HB3 ALA A 31 10.871 9.614 15.690 1.00 44.43 H new ATOM 479 N SER A 32 9.973 7.718 17.902 1.00 25.31 N ATOM 480 CA SER A 32 10.034 7.553 19.344 1.00 31.13 C ATOM 481 C SER A 32 10.213 6.075 19.695 1.00 4.41 C ATOM 482 O SER A 32 10.849 5.742 20.694 1.00 63.35 O ATOM 483 CB SER A 32 8.777 8.110 20.016 1.00 12.12 C ATOM 484 OG SER A 32 8.858 9.518 20.217 1.00 11.13 O ATOM 0 H SER A 32 9.165 8.242 17.566 1.00 25.31 H new ATOM 0 HA SER A 32 10.891 8.114 19.716 1.00 31.13 H new ATOM 0 HB2 SER A 32 7.906 7.881 19.402 1.00 12.12 H new ATOM 0 HB3 SER A 32 8.629 7.615 20.976 1.00 12.12 H new ATOM 0 HG SER A 32 8.036 9.835 20.646 1.00 11.13 H new ATOM 490 N LEU A 33 9.641 5.226 18.853 1.00 10.10 N ATOM 491 CA LEU A 33 9.730 3.791 19.062 1.00 32.20 C ATOM 492 C LEU A 33 11.196 3.395 19.241 1.00 14.12 C ATOM 493 O LEU A 33 11.545 2.705 20.198 1.00 40.12 O ATOM 494 CB LEU A 33 9.025 3.041 17.931 1.00 3.14 C ATOM 495 CG LEU A 33 8.809 1.542 18.151 1.00 32.13 C ATOM 496 CD1 LEU A 33 9.735 1.010 19.248 1.00 74.22 C ATOM 497 CD2 LEU A 33 7.339 1.236 18.445 1.00 35.11 C ATOM 0 H LEU A 33 9.114 5.505 18.025 1.00 10.10 H new ATOM 0 HA LEU A 33 9.209 3.507 19.976 1.00 32.20 H new ATOM 0 HB2 LEU A 33 8.054 3.507 17.763 1.00 3.14 H new ATOM 0 HB3 LEU A 33 9.604 3.174 17.017 1.00 3.14 H new ATOM 0 HG LEU A 33 9.068 1.021 17.229 1.00 32.13 H new ATOM 0 HD11 LEU A 33 9.561 -0.057 19.385 1.00 74.22 H new ATOM 0 HD12 LEU A 33 10.773 1.175 18.959 1.00 74.22 H new ATOM 0 HD13 LEU A 33 9.531 1.533 20.182 1.00 74.22 H new ATOM 0 HD21 LEU A 33 7.214 0.164 18.597 1.00 35.11 H new ATOM 0 HD22 LEU A 33 7.029 1.769 19.344 1.00 35.11 H new ATOM 0 HD23 LEU A 33 6.725 1.557 17.603 1.00 35.11 H new ATOM 509 N TRP A 34 12.018 3.850 18.306 1.00 65.21 N ATOM 510 CA TRP A 34 13.439 3.552 18.349 1.00 30.22 C ATOM 511 C TRP A 34 13.952 3.898 19.748 1.00 34.24 C ATOM 512 O TRP A 34 14.363 3.013 20.499 1.00 41.13 O ATOM 513 CB TRP A 34 14.188 4.292 17.239 1.00 2.24 C ATOM 514 CG TRP A 34 14.243 3.531 15.912 1.00 75.12 C ATOM 515 CD1 TRP A 34 13.351 3.548 14.913 1.00 51.14 C ATOM 516 CD2 TRP A 34 15.288 2.635 15.479 1.00 2.54 C ATOM 517 NE1 TRP A 34 13.741 2.732 13.871 1.00 14.44 N ATOM 518 CE2 TRP A 34 14.957 2.159 14.226 1.00 24.03 C ATOM 519 CE3 TRP A 34 16.473 2.238 16.123 1.00 52.41 C ATOM 520 CZ2 TRP A 34 15.759 1.261 13.510 1.00 63.41 C ATOM 521 CZ3 TRP A 34 17.263 1.341 15.394 1.00 71.30 C ATOM 522 CH2 TRP A 34 16.944 0.852 14.133 1.00 73.04 C ATOM 0 H TRP A 34 11.726 4.423 17.514 1.00 65.21 H new ATOM 0 HA TRP A 34 13.617 2.493 18.164 1.00 30.22 H new ATOM 0 HB2 TRP A 34 13.710 5.257 17.073 1.00 2.24 H new ATOM 0 HB3 TRP A 34 15.206 4.494 17.573 1.00 2.24 H new ATOM 0 HD1 TRP A 34 12.440 4.128 14.922 1.00 51.14 H new ATOM 0 HE1 TRP A 34 13.231 2.578 13.001 1.00 14.44 H new ATOM 0 HE3 TRP A 34 16.752 2.597 17.103 1.00 52.41 H new ATOM 0 HZ2 TRP A 34 15.478 0.904 12.530 1.00 63.41 H new ATOM 0 HZ3 TRP A 34 18.186 1.005 15.844 1.00 71.30 H new ATOM 0 HH2 TRP A 34 17.607 0.160 13.636 1.00 73.04 H new