USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 158 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 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 LYS NZ :NH3+ 152:sc= -0.151 (180deg=-0.803) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 THR OG1 : rot -12:sc= 0.353 USER MOD ----------------------------------------------------------------- ATOM 20 N GLY A 2 2.735 2.296 -2.470 1.00 32.32 N ATOM 21 CA GLY A 2 2.256 3.575 -2.960 1.00 75.21 C ATOM 22 C GLY A 2 2.657 3.831 -4.399 1.00 51.31 C ATOM 23 O GLY A 2 2.056 4.664 -5.079 1.00 5.33 O ATOM 0 HA2 GLY A 2 1.170 3.609 -2.877 1.00 75.21 H new ATOM 0 HA3 GLY A 2 2.649 4.373 -2.329 1.00 75.21 H new ATOM 27 N ILE A 3 3.675 3.116 -4.864 1.00 64.21 N ATOM 28 CA ILE A 3 4.156 3.271 -6.231 1.00 42.14 C ATOM 29 C ILE A 3 3.645 2.146 -7.125 1.00 54.41 C ATOM 30 O ILE A 3 3.499 2.320 -8.335 1.00 73.45 O ATOM 31 CB ILE A 3 5.695 3.297 -6.287 1.00 61.45 C ATOM 32 CG1 ILE A 3 6.244 4.366 -5.341 1.00 21.24 C ATOM 33 CG2 ILE A 3 6.169 3.548 -7.711 1.00 41.11 C ATOM 34 CD1 ILE A 3 5.755 5.762 -5.657 1.00 63.22 C ATOM 0 H ILE A 3 4.183 2.423 -4.314 1.00 64.21 H new ATOM 0 HA ILE A 3 3.771 4.224 -6.594 1.00 42.14 H new ATOM 0 HB ILE A 3 6.072 2.326 -5.965 1.00 61.45 H new ATOM 0 HG12 ILE A 3 5.962 4.114 -4.319 1.00 21.24 H new ATOM 0 HG13 ILE A 3 7.333 4.353 -5.384 1.00 21.24 H new ATOM 0 HG21 ILE A 3 7.259 3.564 -7.734 1.00 41.11 H new ATOM 0 HG22 ILE A 3 5.803 2.753 -8.362 1.00 41.11 H new ATOM 0 HG23 ILE A 3 5.785 4.507 -8.059 1.00 41.11 H new ATOM 0 HD11 ILE A 3 6.185 6.468 -4.946 1.00 63.22 H new ATOM 0 HD12 ILE A 3 6.060 6.034 -6.668 1.00 63.22 H new ATOM 0 HD13 ILE A 3 4.668 5.792 -5.586 1.00 63.22 H new ATOM 46 N ILE A 4 3.372 0.995 -6.520 1.00 44.14 N ATOM 47 CA ILE A 4 2.874 -0.157 -7.261 1.00 70.11 C ATOM 48 C ILE A 4 1.351 -0.142 -7.342 1.00 22.25 C ATOM 49 O ILE A 4 0.762 -0.716 -8.257 1.00 22.21 O ATOM 50 CB ILE A 4 3.330 -1.480 -6.618 1.00 31.11 C ATOM 51 CG1 ILE A 4 4.857 -1.540 -6.552 1.00 24.44 C ATOM 52 CG2 ILE A 4 2.781 -2.665 -7.398 1.00 70.22 C ATOM 53 CD1 ILE A 4 5.432 -0.932 -5.291 1.00 71.43 C ATOM 0 H ILE A 4 3.487 0.835 -5.519 1.00 44.14 H new ATOM 0 HA ILE A 4 3.290 -0.089 -8.266 1.00 70.11 H new ATOM 0 HB ILE A 4 2.939 -1.527 -5.602 1.00 31.11 H new ATOM 0 HG12 ILE A 4 5.175 -2.580 -6.622 1.00 24.44 H new ATOM 0 HG13 ILE A 4 5.271 -1.022 -7.417 1.00 24.44 H new ATOM 0 HG21 ILE A 4 3.112 -3.593 -6.931 1.00 70.22 H new ATOM 0 HG22 ILE A 4 1.692 -2.627 -7.398 1.00 70.22 H new ATOM 0 HG23 ILE A 4 3.145 -2.625 -8.425 1.00 70.22 H new ATOM 0 HD11 ILE A 4 6.519 -1.010 -5.313 1.00 71.43 H new ATOM 0 HD12 ILE A 4 5.144 0.118 -5.229 1.00 71.43 H new ATOM 0 HD13 ILE A 4 5.047 -1.465 -4.422 1.00 71.43 H new ATOM 65 N ALA A 5 0.720 0.520 -6.378 1.00 32.04 N ATOM 66 CA ALA A 5 -0.734 0.613 -6.341 1.00 54.42 C ATOM 67 C ALA A 5 -1.236 1.723 -7.258 1.00 53.45 C ATOM 68 O ALA A 5 -2.374 1.689 -7.726 1.00 64.34 O ATOM 69 CB ALA A 5 -1.213 0.847 -4.916 1.00 3.21 C ATOM 0 H ALA A 5 1.193 1.000 -5.612 1.00 32.04 H new ATOM 0 HA ALA A 5 -1.143 -0.332 -6.699 1.00 54.42 H new ATOM 0 HB1 ALA A 5 -2.301 0.914 -4.904 1.00 3.21 H new ATOM 0 HB2 ALA A 5 -0.894 0.018 -4.284 1.00 3.21 H new ATOM 0 HB3 ALA A 5 -0.788 1.776 -4.537 1.00 3.21 H new ATOM 75 N GLY A 6 -0.380 2.709 -7.511 1.00 60.21 N ATOM 76 CA GLY A 6 -0.756 3.816 -8.371 1.00 23.11 C ATOM 77 C GLY A 6 -0.276 3.631 -9.797 1.00 10.21 C ATOM 78 O GLY A 6 -0.792 4.263 -10.719 1.00 50.50 O ATOM 0 H GLY A 6 0.567 2.761 -7.136 1.00 60.21 H new ATOM 0 HA2 GLY A 6 -1.841 3.923 -8.367 1.00 23.11 H new ATOM 0 HA3 GLY A 6 -0.343 4.741 -7.969 1.00 23.11 H new ATOM 82 N ILE A 7 0.714 2.764 -9.979 1.00 5.44 N ATOM 83 CA ILE A 7 1.264 2.500 -11.303 1.00 32.55 C ATOM 84 C ILE A 7 0.168 2.086 -12.280 1.00 4.54 C ATOM 85 O ILE A 7 0.260 2.351 -13.479 1.00 3.02 O ATOM 86 CB ILE A 7 2.337 1.396 -11.256 1.00 44.31 C ATOM 87 CG1 ILE A 7 3.056 1.297 -12.603 1.00 63.11 C ATOM 88 CG2 ILE A 7 1.709 0.061 -10.885 1.00 42.21 C ATOM 89 CD1 ILE A 7 3.792 2.561 -12.990 1.00 21.31 C ATOM 0 H ILE A 7 1.152 2.232 -9.227 1.00 5.44 H new ATOM 0 HA ILE A 7 1.723 3.427 -11.646 1.00 32.55 H new ATOM 0 HB ILE A 7 3.070 1.654 -10.492 1.00 44.31 H new ATOM 0 HG12 ILE A 7 3.765 0.470 -12.567 1.00 63.11 H new ATOM 0 HG13 ILE A 7 2.327 1.059 -13.378 1.00 63.11 H new ATOM 0 HG21 ILE A 7 2.480 -0.708 -10.856 1.00 42.21 H new ATOM 0 HG22 ILE A 7 1.238 0.140 -9.905 1.00 42.21 H new ATOM 0 HG23 ILE A 7 0.957 -0.206 -11.628 1.00 42.21 H new ATOM 0 HD11 ILE A 7 4.278 2.418 -13.955 1.00 21.31 H new ATOM 0 HD12 ILE A 7 3.085 3.387 -13.059 1.00 21.31 H new ATOM 0 HD13 ILE A 7 4.545 2.789 -12.235 1.00 21.31 H new ATOM 101 N ILE A 8 -0.868 1.438 -11.759 1.00 1.44 N ATOM 102 CA ILE A 8 -1.983 0.992 -12.585 1.00 23.43 C ATOM 103 C ILE A 8 -2.880 2.161 -12.977 1.00 23.14 C ATOM 104 O ILE A 8 -3.548 2.126 -14.010 1.00 11.21 O ATOM 105 CB ILE A 8 -2.830 -0.071 -11.860 1.00 13.52 C ATOM 106 CG1 ILE A 8 -3.523 0.543 -10.641 1.00 63.20 C ATOM 107 CG2 ILE A 8 -1.962 -1.249 -11.445 1.00 44.32 C ATOM 108 CD1 ILE A 8 -4.411 -0.430 -9.897 1.00 61.15 C ATOM 0 H ILE A 8 -0.959 1.210 -10.769 1.00 1.44 H new ATOM 0 HA ILE A 8 -1.553 0.551 -13.484 1.00 23.43 H new ATOM 0 HB ILE A 8 -3.595 -0.434 -12.546 1.00 13.52 H new ATOM 0 HG12 ILE A 8 -2.766 0.927 -9.958 1.00 63.20 H new ATOM 0 HG13 ILE A 8 -4.122 1.395 -10.964 1.00 63.20 H new ATOM 0 HG21 ILE A 8 -2.576 -1.991 -10.934 1.00 44.32 H new ATOM 0 HG22 ILE A 8 -1.511 -1.698 -12.330 1.00 44.32 H new ATOM 0 HG23 ILE A 8 -1.176 -0.903 -10.773 1.00 44.32 H new ATOM 0 HD11 ILE A 8 -4.869 0.073 -9.046 1.00 61.15 H new ATOM 0 HD12 ILE A 8 -5.191 -0.795 -10.565 1.00 61.15 H new ATOM 0 HD13 ILE A 8 -3.814 -1.270 -9.543 1.00 61.15 H new ATOM 120 N LYS A 9 -2.888 3.197 -12.145 1.00 53.32 N ATOM 121 CA LYS A 9 -3.700 4.380 -12.405 1.00 12.32 C ATOM 122 C LYS A 9 -2.991 5.326 -13.369 1.00 10.13 C ATOM 123 O LYS A 9 -3.615 6.204 -13.964 1.00 51.43 O ATOM 124 CB LYS A 9 -4.011 5.108 -11.095 1.00 42.41 C ATOM 125 CG LYS A 9 -5.169 6.085 -11.202 1.00 40.32 C ATOM 126 CD LYS A 9 -5.719 6.450 -9.834 1.00 10.25 C ATOM 127 CE LYS A 9 -4.908 7.562 -9.185 1.00 70.41 C ATOM 128 NZ LYS A 9 -5.357 7.835 -7.792 1.00 1.41 N ATOM 0 H LYS A 9 -2.341 3.241 -11.285 1.00 53.32 H new ATOM 0 HA LYS A 9 -4.634 4.055 -12.864 1.00 12.32 H new ATOM 0 HB2 LYS A 9 -4.238 4.371 -10.325 1.00 42.41 H new ATOM 0 HB3 LYS A 9 -3.121 5.646 -10.768 1.00 42.41 H new ATOM 0 HG2 LYS A 9 -4.838 6.988 -11.715 1.00 40.32 H new ATOM 0 HG3 LYS A 9 -5.961 5.646 -11.808 1.00 40.32 H new ATOM 0 HD2 LYS A 9 -6.758 6.765 -9.931 1.00 10.25 H new ATOM 0 HD3 LYS A 9 -5.711 5.570 -9.191 1.00 10.25 H new ATOM 0 HE2 LYS A 9 -3.853 7.286 -9.179 1.00 70.41 H new ATOM 0 HE3 LYS A 9 -4.997 8.471 -9.780 1.00 70.41 H new ATOM 0 HZ1 LYS A 9 -4.780 8.598 -7.385 1.00 1.41 H new ATOM 0 HZ2 LYS A 9 -6.356 8.123 -7.799 1.00 1.41 H new ATOM 0 HZ3 LYS A 9 -5.249 6.975 -7.217 1.00 1.41 H new ATOM 142 N VAL A 10 -1.683 5.140 -13.519 1.00 34.12 N ATOM 143 CA VAL A 10 -0.890 5.975 -14.413 1.00 21.14 C ATOM 144 C VAL A 10 -0.534 5.227 -15.692 1.00 72.43 C ATOM 145 O VAL A 10 -0.276 5.838 -16.730 1.00 15.14 O ATOM 146 CB VAL A 10 0.407 6.451 -13.732 1.00 1.01 C ATOM 147 CG1 VAL A 10 1.220 7.320 -14.679 1.00 55.54 C ATOM 148 CG2 VAL A 10 0.090 7.201 -12.447 1.00 33.20 C ATOM 0 H VAL A 10 -1.151 4.418 -13.033 1.00 34.12 H new ATOM 0 HA VAL A 10 -1.501 6.843 -14.661 1.00 21.14 H new ATOM 0 HB VAL A 10 1.005 5.576 -13.477 1.00 1.01 H new ATOM 0 HG11 VAL A 10 2.132 7.647 -14.180 1.00 55.54 H new ATOM 0 HG12 VAL A 10 1.478 6.746 -15.569 1.00 55.54 H new ATOM 0 HG13 VAL A 10 0.633 8.191 -14.968 1.00 55.54 H new ATOM 0 HG21 VAL A 10 1.018 7.530 -11.979 1.00 33.20 H new ATOM 0 HG22 VAL A 10 -0.529 8.069 -12.675 1.00 33.20 H new ATOM 0 HG23 VAL A 10 -0.447 6.542 -11.764 1.00 33.20 H new ATOM 158 N ILE A 11 -0.523 3.900 -15.612 1.00 4.42 N ATOM 159 CA ILE A 11 -0.200 3.068 -16.764 1.00 50.43 C ATOM 160 C ILE A 11 -1.049 3.449 -17.972 1.00 51.53 C ATOM 161 O ILE A 11 -0.620 3.305 -19.117 1.00 74.34 O ATOM 162 CB ILE A 11 -0.408 1.574 -16.456 1.00 31.13 C ATOM 163 CG1 ILE A 11 0.158 0.713 -17.587 1.00 51.53 C ATOM 164 CG2 ILE A 11 -1.885 1.277 -16.245 1.00 53.24 C ATOM 165 CD1 ILE A 11 0.516 -0.692 -17.157 1.00 4.44 C ATOM 0 H ILE A 11 -0.734 3.379 -14.761 1.00 4.42 H new ATOM 0 HA ILE A 11 0.852 3.240 -16.992 1.00 50.43 H new ATOM 0 HB ILE A 11 0.126 1.330 -15.538 1.00 31.13 H new ATOM 0 HG12 ILE A 11 -0.573 0.662 -18.394 1.00 51.53 H new ATOM 0 HG13 ILE A 11 1.046 1.198 -17.992 1.00 51.53 H new ATOM 0 HG21 ILE A 11 -2.016 0.217 -16.028 1.00 53.24 H new ATOM 0 HG22 ILE A 11 -2.259 1.867 -15.408 1.00 53.24 H new ATOM 0 HG23 ILE A 11 -2.440 1.534 -17.147 1.00 53.24 H new ATOM 0 HD11 ILE A 11 0.911 -1.244 -18.010 1.00 4.44 H new ATOM 0 HD12 ILE A 11 1.270 -0.651 -16.371 1.00 4.44 H new ATOM 0 HD13 ILE A 11 -0.374 -1.195 -16.780 1.00 4.44 H new ATOM 177 N LYS A 12 -2.256 3.939 -17.709 1.00 41.44 N ATOM 178 CA LYS A 12 -3.166 4.345 -18.774 1.00 1.32 C ATOM 179 C LYS A 12 -2.691 5.637 -19.433 1.00 32.45 C ATOM 180 O LYS A 12 -2.650 5.740 -20.658 1.00 51.54 O ATOM 181 CB LYS A 12 -4.580 4.533 -18.220 1.00 31.11 C ATOM 182 CG LYS A 12 -5.673 4.263 -19.239 1.00 54.33 C ATOM 183 CD LYS A 12 -5.812 2.778 -19.529 1.00 44.23 C ATOM 184 CE LYS A 12 -6.786 2.112 -18.571 1.00 34.52 C ATOM 185 NZ LYS A 12 -8.160 2.673 -18.697 1.00 2.23 N ATOM 0 H LYS A 12 -2.627 4.065 -16.767 1.00 41.44 H new ATOM 0 HA LYS A 12 -3.179 3.557 -19.527 1.00 1.32 H new ATOM 0 HB2 LYS A 12 -4.718 3.869 -17.367 1.00 31.11 H new ATOM 0 HB3 LYS A 12 -4.684 5.553 -17.850 1.00 31.11 H new ATOM 0 HG2 LYS A 12 -6.621 4.652 -18.868 1.00 54.33 H new ATOM 0 HG3 LYS A 12 -5.449 4.796 -20.163 1.00 54.33 H new ATOM 0 HD2 LYS A 12 -6.155 2.637 -20.554 1.00 44.23 H new ATOM 0 HD3 LYS A 12 -4.837 2.298 -19.450 1.00 44.23 H new ATOM 0 HE2 LYS A 12 -6.812 1.040 -18.767 1.00 34.52 H new ATOM 0 HE3 LYS A 12 -6.434 2.241 -17.548 1.00 34.52 H new ATOM 0 HZ1 LYS A 12 -8.857 1.949 -18.429 1.00 2.23 H new ATOM 0 HZ2 LYS A 12 -8.258 3.496 -18.069 1.00 2.23 H new ATOM 0 HZ3 LYS A 12 -8.326 2.966 -19.681 1.00 2.23 H new ATOM 199 N SER A 13 -2.332 6.618 -18.611 1.00 33.33 N ATOM 200 CA SER A 13 -1.862 7.903 -19.114 1.00 55.10 C ATOM 201 C SER A 13 -0.470 7.772 -19.723 1.00 24.14 C ATOM 202 O SER A 13 -0.088 8.546 -20.602 1.00 21.42 O ATOM 203 CB SER A 13 -1.844 8.939 -17.989 1.00 12.52 C ATOM 204 OG SER A 13 -1.354 10.186 -18.452 1.00 14.14 O ATOM 0 H SER A 13 -2.358 6.547 -17.594 1.00 33.33 H new ATOM 0 HA SER A 13 -2.550 8.234 -19.892 1.00 55.10 H new ATOM 0 HB2 SER A 13 -2.851 9.065 -17.591 1.00 12.52 H new ATOM 0 HB3 SER A 13 -1.220 8.581 -17.170 1.00 12.52 H new ATOM 0 HG SER A 13 -1.354 10.832 -17.715 1.00 14.14 H new ATOM 210 N LEU A 14 0.286 6.787 -19.249 1.00 14.23 N ATOM 211 CA LEU A 14 1.637 6.553 -19.745 1.00 62.21 C ATOM 212 C LEU A 14 1.609 6.045 -21.183 1.00 73.21 C ATOM 213 O LEU A 14 2.327 6.552 -22.045 1.00 52.12 O ATOM 214 CB LEU A 14 2.363 5.546 -18.851 1.00 33.12 C ATOM 215 CG LEU A 14 3.860 5.376 -19.109 1.00 62.31 C ATOM 216 CD1 LEU A 14 4.570 6.719 -19.039 1.00 70.22 C ATOM 217 CD2 LEU A 14 4.466 4.398 -18.113 1.00 35.14 C ATOM 0 H LEU A 14 -0.014 6.138 -18.522 1.00 14.23 H new ATOM 0 HA LEU A 14 2.174 7.501 -19.724 1.00 62.21 H new ATOM 0 HB2 LEU A 14 2.226 5.847 -17.813 1.00 33.12 H new ATOM 0 HB3 LEU A 14 1.882 4.575 -18.967 1.00 33.12 H new ATOM 0 HG LEU A 14 3.992 4.970 -20.112 1.00 62.31 H new ATOM 0 HD11 LEU A 14 5.635 6.578 -19.225 1.00 70.22 H new ATOM 0 HD12 LEU A 14 4.156 7.389 -19.792 1.00 70.22 H new ATOM 0 HD13 LEU A 14 4.429 7.154 -18.049 1.00 70.22 H new ATOM 0 HD21 LEU A 14 5.532 4.290 -18.312 1.00 35.14 H new ATOM 0 HD22 LEU A 14 4.322 4.774 -17.100 1.00 35.14 H new ATOM 0 HD23 LEU A 14 3.978 3.428 -18.212 1.00 35.14 H new ATOM 229 N ILE A 15 0.774 5.042 -21.434 1.00 54.45 N ATOM 230 CA ILE A 15 0.649 4.469 -22.769 1.00 23.44 C ATOM 231 C ILE A 15 0.078 5.484 -23.753 1.00 20.14 C ATOM 232 O ILE A 15 0.312 5.394 -24.957 1.00 75.24 O ATOM 233 CB ILE A 15 -0.247 3.217 -22.762 1.00 35.43 C ATOM 234 CG1 ILE A 15 0.318 2.163 -21.807 1.00 71.11 C ATOM 235 CG2 ILE A 15 -0.377 2.650 -24.168 1.00 11.13 C ATOM 236 CD1 ILE A 15 -0.691 1.110 -21.403 1.00 45.32 C ATOM 0 H ILE A 15 0.174 4.610 -20.731 1.00 54.45 H new ATOM 0 HA ILE A 15 1.653 4.186 -23.086 1.00 23.44 H new ATOM 0 HB ILE A 15 -1.240 3.502 -22.413 1.00 35.43 H new ATOM 0 HG12 ILE A 15 1.170 1.675 -22.280 1.00 71.11 H new ATOM 0 HG13 ILE A 15 0.692 2.659 -20.911 1.00 71.11 H new ATOM 0 HG21 ILE A 15 -1.013 1.765 -24.146 1.00 11.13 H new ATOM 0 HG22 ILE A 15 -0.820 3.400 -24.823 1.00 11.13 H new ATOM 0 HG23 ILE A 15 0.610 2.378 -24.543 1.00 11.13 H new ATOM 0 HD11 ILE A 15 -0.221 0.397 -20.726 1.00 45.32 H new ATOM 0 HD12 ILE A 15 -1.533 1.587 -20.901 1.00 45.32 H new ATOM 0 HD13 ILE A 15 -1.047 0.587 -22.291 1.00 45.32 H new ATOM 248 N GLU A 16 -0.670 6.450 -23.230 1.00 12.42 N ATOM 249 CA GLU A 16 -1.274 7.484 -24.063 1.00 61.41 C ATOM 250 C GLU A 16 -0.203 8.377 -24.683 1.00 72.23 C ATOM 251 O GLU A 16 -0.085 8.463 -25.905 1.00 41.12 O ATOM 252 CB GLU A 16 -2.246 8.331 -23.240 1.00 30.25 C ATOM 253 CG GLU A 16 -3.637 7.730 -23.133 1.00 35.21 C ATOM 254 CD GLU A 16 -4.497 8.029 -24.346 1.00 2.22 C ATOM 255 OE1 GLU A 16 -3.988 7.900 -25.479 1.00 71.41 O ATOM 256 OE2 GLU A 16 -5.677 8.393 -24.162 1.00 50.23 O ATOM 0 H GLU A 16 -0.872 6.539 -22.234 1.00 12.42 H new ATOM 0 HA GLU A 16 -1.823 6.993 -24.866 1.00 61.41 H new ATOM 0 HB2 GLU A 16 -1.839 8.465 -22.238 1.00 30.25 H new ATOM 0 HB3 GLU A 16 -2.321 9.322 -23.688 1.00 30.25 H new ATOM 0 HG2 GLU A 16 -3.554 6.650 -23.009 1.00 35.21 H new ATOM 0 HG3 GLU A 16 -4.128 8.117 -22.240 1.00 35.21 H new ATOM 263 N GLN A 17 0.573 9.039 -23.831 1.00 72.05 N ATOM 264 CA GLN A 17 1.633 9.926 -24.296 1.00 15.53 C ATOM 265 C GLN A 17 2.653 9.164 -25.134 1.00 60.21 C ATOM 266 O GLN A 17 3.138 9.666 -26.148 1.00 25.10 O ATOM 267 CB GLN A 17 2.327 10.592 -23.106 1.00 61.22 C ATOM 268 CG GLN A 17 2.838 9.604 -22.070 1.00 13.14 C ATOM 269 CD GLN A 17 3.490 10.288 -20.884 1.00 33.42 C ATOM 270 OE1 GLN A 17 2.864 10.476 -19.840 1.00 62.10 O ATOM 271 NE2 GLN A 17 4.754 10.663 -21.038 1.00 50.13 N ATOM 0 H GLN A 17 0.488 8.978 -22.816 1.00 72.05 H new ATOM 0 HA GLN A 17 1.180 10.696 -24.921 1.00 15.53 H new ATOM 0 HB2 GLN A 17 3.163 11.188 -23.471 1.00 61.22 H new ATOM 0 HB3 GLN A 17 1.630 11.280 -22.627 1.00 61.22 H new ATOM 0 HG2 GLN A 17 2.009 8.989 -21.720 1.00 13.14 H new ATOM 0 HG3 GLN A 17 3.557 8.932 -22.538 1.00 13.14 H new ATOM 0 HE21 GLN A 17 5.234 10.487 -21.921 1.00 50.13 H new ATOM 0 HE22 GLN A 17 5.245 11.127 -20.274 1.00 50.13 H new ATOM 280 N PHE A 18 2.975 7.948 -24.704 1.00 53.21 N ATOM 281 CA PHE A 18 3.939 7.116 -25.414 1.00 51.35 C ATOM 282 C PHE A 18 3.541 6.952 -26.879 1.00 5.54 C ATOM 283 O PHE A 18 4.246 7.407 -27.780 1.00 63.05 O ATOM 284 CB PHE A 18 4.049 5.744 -24.748 1.00 22.44 C ATOM 285 CG PHE A 18 5.289 5.579 -23.916 1.00 63.13 C ATOM 286 CD1 PHE A 18 6.329 4.772 -24.351 1.00 13.40 C ATOM 287 CD2 PHE A 18 5.415 6.230 -22.700 1.00 4.31 C ATOM 288 CE1 PHE A 18 7.471 4.619 -23.589 1.00 24.14 C ATOM 289 CE2 PHE A 18 6.556 6.081 -21.933 1.00 72.05 C ATOM 290 CZ PHE A 18 7.584 5.273 -22.378 1.00 5.43 C ATOM 0 H PHE A 18 2.582 7.517 -23.867 1.00 53.21 H new ATOM 0 HA PHE A 18 4.909 7.611 -25.372 1.00 51.35 H new ATOM 0 HB2 PHE A 18 3.174 5.584 -24.118 1.00 22.44 H new ATOM 0 HB3 PHE A 18 4.033 4.973 -25.518 1.00 22.44 H new ATOM 0 HD1 PHE A 18 6.245 4.257 -25.297 1.00 13.40 H new ATOM 0 HD2 PHE A 18 4.613 6.861 -22.347 1.00 4.31 H new ATOM 0 HE1 PHE A 18 8.275 3.989 -23.940 1.00 24.14 H new ATOM 0 HE2 PHE A 18 6.643 6.596 -20.988 1.00 72.05 H new ATOM 0 HZ PHE A 18 8.475 5.153 -21.780 1.00 5.43 H new ATOM 300 N THR A 19 2.407 6.299 -27.108 1.00 72.20 N ATOM 301 CA THR A 19 1.915 6.073 -28.461 1.00 63.43 C ATOM 302 C THR A 19 1.846 7.377 -29.246 1.00 53.53 C ATOM 303 O THR A 19 1.826 8.462 -28.666 1.00 2.10 O ATOM 304 CB THR A 19 0.521 5.418 -28.450 1.00 52.25 C ATOM 305 OG1 THR A 19 -0.414 6.268 -27.775 1.00 63.44 O ATOM 306 CG2 THR A 19 0.566 4.060 -27.766 1.00 54.33 C ATOM 0 H THR A 19 1.811 5.917 -26.373 1.00 72.20 H new ATOM 0 HA THR A 19 2.621 5.398 -28.945 1.00 63.43 H new ATOM 0 HB THR A 19 0.202 5.276 -29.483 1.00 52.25 H new ATOM 0 HG1 THR A 19 0.070 6.975 -27.301 1.00 63.44 H new ATOM 0 HG21 THR A 19 -0.430 3.617 -27.771 1.00 54.33 H new ATOM 0 HG22 THR A 19 1.256 3.407 -28.300 1.00 54.33 H new ATOM 0 HG23 THR A 19 0.904 4.182 -26.737 1.00 54.33 H new