USER MOD reduce.3.24.130724 H: found=0, std=0, add=157, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 155 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 1 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : A 1 GLN N :NH3+ 135:sc= 0.0753 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 85:sc= 0.0702 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 9 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 MET CE :methyl -110:sc= -0.171 (180deg=-0.259) USER MOD Single : A 16 SER OG : rot -80:sc= 0.265 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLN A 1 2.703 -0.967 -0.373 1.00 32.21 N ATOM 2 CA GLN A 1 1.750 -0.265 -1.223 1.00 63.22 C ATOM 3 C GLN A 1 1.128 -1.212 -2.243 1.00 43.21 C ATOM 4 O GLN A 1 1.659 -2.284 -2.535 1.00 73.11 O ATOM 5 CB GLN A 1 2.436 0.899 -1.941 1.00 54.21 C ATOM 6 CG GLN A 1 2.303 2.227 -1.215 1.00 4.42 C ATOM 7 CD GLN A 1 2.218 3.407 -2.164 1.00 4.24 C ATOM 8 OE1 GLN A 1 1.157 3.699 -2.713 1.00 12.34 O ATOM 9 NE2 GLN A 1 3.340 4.091 -2.360 1.00 2.20 N ATOM 0 H1 GLN A 1 3.567 -0.397 -0.276 1.00 32.21 H new ATOM 0 H2 GLN A 1 2.283 -1.121 0.566 1.00 32.21 H new ATOM 0 H3 GLN A 1 2.940 -1.885 -0.801 1.00 32.21 H new ATOM 0 HA GLN A 1 0.955 0.127 -0.588 1.00 63.22 H new ATOM 0 HB2 GLN A 1 3.494 0.666 -2.064 1.00 54.21 H new ATOM 0 HB3 GLN A 1 2.013 0.998 -2.941 1.00 54.21 H new ATOM 0 HG2 GLN A 1 1.412 2.206 -0.588 1.00 4.42 H new ATOM 0 HG3 GLN A 1 3.157 2.361 -0.551 1.00 4.42 H new ATOM 0 HE21 GLN A 1 4.197 3.812 -1.883 1.00 2.20 H new ATOM 0 HE22 GLN A 1 3.344 4.895 -2.988 1.00 2.20 H new ATOM 18 N PRO A 2 -0.024 -0.810 -2.800 1.00 61.24 N ATOM 19 CA PRO A 2 -0.744 -1.610 -3.796 1.00 51.33 C ATOM 20 C PRO A 2 -0.007 -1.672 -5.130 1.00 74.54 C ATOM 21 O PRO A 2 -0.285 -0.890 -6.040 1.00 71.35 O ATOM 22 CB PRO A 2 -2.074 -0.869 -3.953 1.00 54.04 C ATOM 23 CG PRO A 2 -1.772 0.538 -3.565 1.00 61.13 C ATOM 24 CD PRO A 2 -0.713 0.456 -2.499 1.00 11.23 C ATOM 0 HA PRO A 2 -0.854 -2.648 -3.483 1.00 51.33 H new ATOM 0 HB2 PRO A 2 -2.441 -0.927 -4.978 1.00 54.04 H new ATOM 0 HB3 PRO A 2 -2.845 -1.299 -3.314 1.00 54.04 H new ATOM 0 HG2 PRO A 2 -1.419 1.112 -4.422 1.00 61.13 H new ATOM 0 HG3 PRO A 2 -2.664 1.040 -3.191 1.00 61.13 H new ATOM 0 HD2 PRO A 2 -0.031 1.305 -2.544 1.00 11.23 H new ATOM 0 HD3 PRO A 2 -1.148 0.449 -1.500 1.00 11.23 H new ATOM 32 N PHE A 3 0.932 -2.605 -5.240 1.00 62.31 N ATOM 33 CA PHE A 3 1.708 -2.769 -6.464 1.00 51.12 C ATOM 34 C PHE A 3 1.228 -3.984 -7.254 1.00 70.15 C ATOM 35 O PHE A 3 1.381 -4.044 -8.475 1.00 13.54 O ATOM 36 CB PHE A 3 3.194 -2.914 -6.133 1.00 44.04 C ATOM 37 CG PHE A 3 4.088 -2.821 -7.338 1.00 70.53 C ATOM 38 CD1 PHE A 3 4.503 -1.589 -7.815 1.00 73.23 C ATOM 39 CD2 PHE A 3 4.513 -3.966 -7.992 1.00 23.23 C ATOM 40 CE1 PHE A 3 5.324 -1.500 -8.924 1.00 12.44 C ATOM 41 CE2 PHE A 3 5.335 -3.883 -9.100 1.00 35.24 C ATOM 42 CZ PHE A 3 5.741 -2.649 -9.566 1.00 12.31 C ATOM 0 H PHE A 3 1.174 -3.260 -4.496 1.00 62.31 H new ATOM 0 HA PHE A 3 1.565 -1.880 -7.079 1.00 51.12 H new ATOM 0 HB2 PHE A 3 3.477 -2.140 -5.420 1.00 44.04 H new ATOM 0 HB3 PHE A 3 3.357 -3.874 -5.643 1.00 44.04 H new ATOM 0 HD1 PHE A 3 4.182 -0.687 -7.315 1.00 73.23 H new ATOM 0 HD2 PHE A 3 4.198 -4.934 -7.632 1.00 23.23 H new ATOM 0 HE1 PHE A 3 5.639 -0.533 -9.288 1.00 12.44 H new ATOM 0 HE2 PHE A 3 5.659 -4.783 -9.601 1.00 35.24 H new ATOM 0 HZ PHE A 3 6.384 -2.582 -10.431 1.00 12.31 H new ATOM 52 N THR A 4 0.648 -4.949 -6.549 1.00 21.32 N ATOM 53 CA THR A 4 0.149 -6.163 -7.181 1.00 32.22 C ATOM 54 C THR A 4 -1.048 -5.863 -8.077 1.00 1.21 C ATOM 55 O THR A 4 -1.347 -6.615 -9.005 1.00 75.11 O ATOM 56 CB THR A 4 -0.259 -7.217 -6.135 1.00 21.43 C ATOM 57 OG1 THR A 4 0.245 -6.846 -4.845 1.00 52.55 O ATOM 58 CG2 THR A 4 0.269 -8.591 -6.516 1.00 53.31 C ATOM 0 H THR A 4 0.512 -4.913 -5.539 1.00 21.32 H new ATOM 0 HA THR A 4 0.964 -6.561 -7.786 1.00 32.22 H new ATOM 0 HB THR A 4 -1.348 -7.262 -6.101 1.00 21.43 H new ATOM 0 HG1 THR A 4 -0.381 -6.227 -4.415 1.00 52.55 H new ATOM 0 HG21 THR A 4 -0.032 -9.318 -5.762 1.00 53.31 H new ATOM 0 HG22 THR A 4 -0.139 -8.882 -7.484 1.00 53.31 H new ATOM 0 HG23 THR A 4 1.357 -8.559 -6.575 1.00 53.31 H new ATOM 66 N LYS A 5 -1.731 -4.760 -7.792 1.00 62.41 N ATOM 67 CA LYS A 5 -2.896 -4.358 -8.574 1.00 33.02 C ATOM 68 C LYS A 5 -2.541 -4.224 -10.051 1.00 41.21 C ATOM 69 O LYS A 5 -3.402 -4.352 -10.919 1.00 31.14 O ATOM 70 CB LYS A 5 -3.455 -3.034 -8.049 1.00 65.11 C ATOM 71 CG LYS A 5 -3.910 -3.096 -6.602 1.00 51.22 C ATOM 72 CD LYS A 5 -5.211 -3.865 -6.458 1.00 52.44 C ATOM 73 CE LYS A 5 -5.122 -4.914 -5.360 1.00 60.43 C ATOM 74 NZ LYS A 5 -6.468 -5.380 -4.927 1.00 61.31 N ATOM 0 H LYS A 5 -1.499 -4.128 -7.026 1.00 62.41 H new ATOM 0 HA LYS A 5 -3.656 -5.132 -8.472 1.00 33.02 H new ATOM 0 HB2 LYS A 5 -2.691 -2.262 -8.148 1.00 65.11 H new ATOM 0 HB3 LYS A 5 -4.296 -2.732 -8.673 1.00 65.11 H new ATOM 0 HG2 LYS A 5 -3.137 -3.570 -5.997 1.00 51.22 H new ATOM 0 HG3 LYS A 5 -4.040 -2.085 -6.217 1.00 51.22 H new ATOM 0 HD2 LYS A 5 -6.022 -3.171 -6.235 1.00 52.44 H new ATOM 0 HD3 LYS A 5 -5.456 -4.348 -7.404 1.00 52.44 H new ATOM 0 HE2 LYS A 5 -4.541 -5.764 -5.717 1.00 60.43 H new ATOM 0 HE3 LYS A 5 -4.589 -4.500 -4.504 1.00 60.43 H new ATOM 0 HZ1 LYS A 5 -6.364 -6.094 -4.178 1.00 61.31 H new ATOM 0 HZ2 LYS A 5 -7.014 -4.573 -4.563 1.00 61.31 H new ATOM 0 HZ3 LYS A 5 -6.968 -5.799 -5.737 1.00 61.31 H new ATOM 88 N GLY A 6 -1.266 -3.967 -10.327 1.00 50.13 N ATOM 89 CA GLY A 6 -0.819 -3.820 -11.700 1.00 2.31 C ATOM 90 C GLY A 6 -0.436 -5.145 -12.328 1.00 61.42 C ATOM 91 O GLY A 6 -0.284 -5.241 -13.546 1.00 62.13 O ATOM 0 H GLY A 6 -0.535 -3.858 -9.624 1.00 50.13 H new ATOM 0 HA2 GLY A 6 -1.611 -3.357 -12.289 1.00 2.31 H new ATOM 0 HA3 GLY A 6 0.037 -3.146 -11.730 1.00 2.31 H new ATOM 95 N ALA A 7 -0.275 -6.168 -11.497 1.00 53.24 N ATOM 96 CA ALA A 7 0.095 -7.494 -11.978 1.00 11.20 C ATOM 97 C ALA A 7 -1.139 -8.366 -12.184 1.00 24.22 C ATOM 98 O ALA A 7 -1.057 -9.594 -12.140 1.00 25.33 O ATOM 99 CB ALA A 7 1.058 -8.160 -11.007 1.00 30.24 C ATOM 0 H ALA A 7 -0.395 -6.105 -10.486 1.00 53.24 H new ATOM 0 HA ALA A 7 0.592 -7.378 -12.941 1.00 11.20 H new ATOM 0 HB1 ALA A 7 1.325 -9.149 -11.380 1.00 30.24 H new ATOM 0 HB2 ALA A 7 1.958 -7.553 -10.913 1.00 30.24 H new ATOM 0 HB3 ALA A 7 0.582 -8.256 -10.031 1.00 30.24 H new ATOM 105 N TYR A 8 -2.280 -7.725 -12.409 1.00 71.23 N ATOM 106 CA TYR A 8 -3.532 -8.443 -12.618 1.00 15.13 C ATOM 107 C TYR A 8 -3.703 -8.822 -14.086 1.00 20.35 C ATOM 108 O TYR A 8 -4.097 -9.942 -14.409 1.00 43.20 O ATOM 109 CB TYR A 8 -4.716 -7.592 -12.157 1.00 23.20 C ATOM 110 CG TYR A 8 -6.004 -8.372 -12.016 1.00 53.02 C ATOM 111 CD1 TYR A 8 -6.133 -9.371 -11.059 1.00 31.21 C ATOM 112 CD2 TYR A 8 -7.092 -8.110 -12.839 1.00 12.40 C ATOM 113 CE1 TYR A 8 -7.307 -10.085 -10.926 1.00 64.33 C ATOM 114 CE2 TYR A 8 -8.270 -8.818 -12.714 1.00 62.35 C ATOM 115 CZ TYR A 8 -8.374 -9.806 -11.756 1.00 65.45 C ATOM 116 OH TYR A 8 -9.545 -10.515 -11.627 1.00 23.14 O ATOM 0 H TYR A 8 -2.364 -6.709 -12.451 1.00 71.23 H new ATOM 0 HA TYR A 8 -3.500 -9.358 -12.027 1.00 15.13 H new ATOM 0 HB2 TYR A 8 -4.472 -7.134 -11.199 1.00 23.20 H new ATOM 0 HB3 TYR A 8 -4.868 -6.781 -12.869 1.00 23.20 H new ATOM 0 HD1 TYR A 8 -5.300 -9.593 -10.408 1.00 31.21 H new ATOM 0 HD2 TYR A 8 -7.015 -7.338 -13.590 1.00 12.40 H new ATOM 0 HE1 TYR A 8 -7.390 -10.858 -10.176 1.00 64.33 H new ATOM 0 HE2 TYR A 8 -9.106 -8.600 -13.362 1.00 62.35 H new ATOM 0 HH TYR A 8 -10.196 -10.194 -12.286 1.00 23.14 H new ATOM 126 N TYR A 9 -3.405 -7.877 -14.971 1.00 63.15 N ATOM 127 CA TYR A 9 -3.527 -8.110 -16.406 1.00 20.21 C ATOM 128 C TYR A 9 -2.418 -9.032 -16.905 1.00 55.31 C ATOM 129 O TYR A 9 -2.686 -10.059 -17.531 1.00 4.14 O ATOM 130 CB TYR A 9 -3.482 -6.781 -17.164 1.00 1.25 C ATOM 131 CG TYR A 9 -4.843 -6.169 -17.395 1.00 3.44 C ATOM 132 CD1 TYR A 9 -5.468 -5.423 -16.403 1.00 33.40 C ATOM 133 CD2 TYR A 9 -5.508 -6.337 -18.605 1.00 4.02 C ATOM 134 CE1 TYR A 9 -6.715 -4.861 -16.610 1.00 11.44 C ATOM 135 CE2 TYR A 9 -6.751 -5.778 -18.820 1.00 45.20 C ATOM 136 CZ TYR A 9 -7.352 -5.041 -17.820 1.00 12.14 C ATOM 137 OH TYR A 9 -8.591 -4.484 -18.029 1.00 33.34 O ATOM 0 H TYR A 9 -3.078 -6.944 -14.721 1.00 63.15 H new ATOM 0 HA TYR A 9 -4.486 -8.594 -16.590 1.00 20.21 H new ATOM 0 HB2 TYR A 9 -2.866 -6.075 -16.607 1.00 1.25 H new ATOM 0 HB3 TYR A 9 -2.996 -6.938 -18.127 1.00 1.25 H new ATOM 0 HD1 TYR A 9 -4.972 -5.280 -15.454 1.00 33.40 H new ATOM 0 HD2 TYR A 9 -5.043 -6.915 -19.390 1.00 4.02 H new ATOM 0 HE1 TYR A 9 -7.187 -4.284 -15.828 1.00 11.44 H new ATOM 0 HE2 TYR A 9 -7.251 -5.917 -19.767 1.00 45.20 H new ATOM 0 HH TYR A 9 -8.900 -4.704 -18.933 1.00 33.34 H new ATOM 147 N ILE A 10 -1.176 -8.657 -16.624 1.00 31.53 N ATOM 148 CA ILE A 10 -0.026 -9.451 -17.044 1.00 3.43 C ATOM 149 C ILE A 10 -0.126 -10.881 -16.522 1.00 43.22 C ATOM 150 O ILE A 10 0.435 -11.807 -17.105 1.00 14.43 O ATOM 151 CB ILE A 10 1.294 -8.830 -16.554 1.00 64.14 C ATOM 152 CG1 ILE A 10 1.415 -7.385 -17.043 1.00 10.30 C ATOM 153 CG2 ILE A 10 2.479 -9.657 -17.033 1.00 32.15 C ATOM 154 CD1 ILE A 10 1.223 -6.359 -15.949 1.00 51.15 C ATOM 0 H ILE A 10 -0.939 -7.810 -16.108 1.00 31.53 H new ATOM 0 HA ILE A 10 -0.031 -9.463 -18.134 1.00 3.43 H new ATOM 0 HB ILE A 10 1.294 -8.827 -15.464 1.00 64.14 H new ATOM 0 HG12 ILE A 10 2.397 -7.244 -17.494 1.00 10.30 H new ATOM 0 HG13 ILE A 10 0.677 -7.212 -17.826 1.00 10.30 H new ATOM 0 HG21 ILE A 10 3.405 -9.205 -16.678 1.00 32.15 H new ATOM 0 HG22 ILE A 10 2.397 -10.671 -16.642 1.00 32.15 H new ATOM 0 HG23 ILE A 10 2.484 -9.688 -18.123 1.00 32.15 H new ATOM 0 HD11 ILE A 10 1.322 -5.358 -16.368 1.00 51.15 H new ATOM 0 HD12 ILE A 10 0.230 -6.473 -15.513 1.00 51.15 H new ATOM 0 HD13 ILE A 10 1.978 -6.506 -15.176 1.00 51.15 H new ATOM 166 N GLY A 11 -0.848 -11.053 -15.418 1.00 62.32 N ATOM 167 CA GLY A 11 -1.009 -12.373 -14.837 1.00 53.25 C ATOM 168 C GLY A 11 -1.519 -13.390 -15.840 1.00 12.11 C ATOM 169 O GLY A 11 -1.265 -14.586 -15.705 1.00 72.43 O ATOM 0 H GLY A 11 -1.323 -10.303 -14.917 1.00 62.32 H new ATOM 0 HA2 GLY A 11 -0.053 -12.710 -14.437 1.00 53.25 H new ATOM 0 HA3 GLY A 11 -1.703 -12.315 -13.998 1.00 53.25 H new ATOM 173 N LYS A 12 -2.241 -12.913 -16.848 1.00 74.23 N ATOM 174 CA LYS A 12 -2.788 -13.788 -17.879 1.00 24.32 C ATOM 175 C LYS A 12 -2.085 -13.562 -19.213 1.00 75.11 C ATOM 176 O LYS A 12 -2.026 -14.461 -20.053 1.00 14.25 O ATOM 177 CB LYS A 12 -4.291 -13.547 -18.035 1.00 44.33 C ATOM 178 CG LYS A 12 -5.124 -14.813 -17.935 1.00 13.23 C ATOM 179 CD LYS A 12 -6.468 -14.548 -17.278 1.00 41.20 C ATOM 180 CE LYS A 12 -7.142 -15.839 -16.842 1.00 33.31 C ATOM 181 NZ LYS A 12 -8.512 -15.599 -16.313 1.00 11.22 N ATOM 0 H LYS A 12 -2.461 -11.925 -16.973 1.00 74.23 H new ATOM 0 HA LYS A 12 -2.621 -14.820 -17.571 1.00 24.32 H new ATOM 0 HB2 LYS A 12 -4.619 -12.845 -17.269 1.00 44.33 H new ATOM 0 HB3 LYS A 12 -4.477 -13.075 -19.000 1.00 44.33 H new ATOM 0 HG2 LYS A 12 -5.281 -15.226 -18.932 1.00 13.23 H new ATOM 0 HG3 LYS A 12 -4.580 -15.563 -17.361 1.00 13.23 H new ATOM 0 HD2 LYS A 12 -6.329 -13.899 -16.413 1.00 41.20 H new ATOM 0 HD3 LYS A 12 -7.116 -14.016 -17.975 1.00 41.20 H new ATOM 0 HE2 LYS A 12 -7.194 -16.525 -17.688 1.00 33.31 H new ATOM 0 HE3 LYS A 12 -6.537 -16.324 -16.076 1.00 33.31 H new ATOM 0 HZ1 LYS A 12 -8.937 -16.504 -16.027 1.00 11.22 H new ATOM 0 HZ2 LYS A 12 -8.460 -14.965 -15.490 1.00 11.22 H new ATOM 0 HZ3 LYS A 12 -9.097 -15.160 -17.052 1.00 11.22 H new ATOM 195 N MET A 13 -1.552 -12.359 -19.401 1.00 60.11 N ATOM 196 CA MET A 13 -0.849 -12.018 -20.632 1.00 60.24 C ATOM 197 C MET A 13 0.350 -12.937 -20.846 1.00 53.03 C ATOM 198 O MET A 13 0.824 -13.104 -21.971 1.00 63.22 O ATOM 199 CB MET A 13 -0.390 -10.560 -20.595 1.00 74.44 C ATOM 200 CG MET A 13 -0.321 -9.910 -21.967 1.00 1.22 C ATOM 201 SD MET A 13 -0.828 -8.179 -21.943 1.00 71.11 S ATOM 202 CE MET A 13 0.385 -7.488 -20.822 1.00 21.51 C ATOM 0 H MET A 13 -1.594 -11.604 -18.716 1.00 60.11 H new ATOM 0 HA MET A 13 -1.539 -12.152 -21.465 1.00 60.24 H new ATOM 0 HB2 MET A 13 -1.072 -9.989 -19.965 1.00 74.44 H new ATOM 0 HB3 MET A 13 0.594 -10.509 -20.128 1.00 74.44 H new ATOM 0 HG2 MET A 13 0.698 -9.981 -22.347 1.00 1.22 H new ATOM 0 HG3 MET A 13 -0.958 -10.462 -22.658 1.00 1.22 H new ATOM 0 HE1 MET A 13 -0.100 -7.212 -19.886 1.00 21.51 H new ATOM 0 HE2 MET A 13 1.161 -8.228 -20.624 1.00 21.51 H new ATOM 0 HE3 MET A 13 0.834 -6.603 -21.272 1.00 21.51 H new ATOM 212 N VAL A 14 0.836 -13.531 -19.761 1.00 72.34 N ATOM 213 CA VAL A 14 1.979 -14.433 -19.831 1.00 33.21 C ATOM 214 C VAL A 14 1.577 -15.788 -20.403 1.00 63.13 C ATOM 215 O VAL A 14 2.382 -16.467 -21.041 1.00 3.11 O ATOM 216 CB VAL A 14 2.614 -14.643 -18.443 1.00 72.13 C ATOM 217 CG1 VAL A 14 3.865 -15.501 -18.553 1.00 63.04 C ATOM 218 CG2 VAL A 14 2.932 -13.304 -17.796 1.00 4.53 C ATOM 0 H VAL A 14 0.456 -13.404 -18.823 1.00 72.34 H new ATOM 0 HA VAL A 14 2.710 -13.966 -20.491 1.00 33.21 H new ATOM 0 HB VAL A 14 1.898 -15.166 -17.810 1.00 72.13 H new ATOM 0 HG11 VAL A 14 4.300 -15.639 -17.563 1.00 63.04 H new ATOM 0 HG12 VAL A 14 3.604 -16.472 -18.973 1.00 63.04 H new ATOM 0 HG13 VAL A 14 4.589 -15.008 -19.202 1.00 63.04 H new ATOM 0 HG21 VAL A 14 3.380 -13.471 -16.816 1.00 4.53 H new ATOM 0 HG22 VAL A 14 3.631 -12.753 -18.425 1.00 4.53 H new ATOM 0 HG23 VAL A 14 2.014 -12.728 -17.682 1.00 4.53 H new ATOM 228 N TRP A 15 0.328 -16.173 -20.170 1.00 42.45 N ATOM 229 CA TRP A 15 -0.182 -17.448 -20.664 1.00 64.41 C ATOM 230 C TRP A 15 -1.329 -17.232 -21.644 1.00 32.30 C ATOM 231 O TRP A 15 -2.174 -18.109 -21.829 1.00 62.43 O ATOM 232 CB TRP A 15 -0.650 -18.320 -19.497 1.00 74.11 C ATOM 233 CG TRP A 15 0.091 -19.619 -19.393 1.00 51.52 C ATOM 234 CD1 TRP A 15 1.045 -19.946 -18.472 1.00 65.02 C ATOM 235 CD2 TRP A 15 -0.062 -20.763 -20.240 1.00 65.11 C ATOM 236 NE1 TRP A 15 1.496 -21.225 -18.697 1.00 75.31 N ATOM 237 CE2 TRP A 15 0.832 -21.747 -19.774 1.00 0.32 C ATOM 238 CE3 TRP A 15 -0.866 -21.052 -21.344 1.00 24.13 C ATOM 239 CZ2 TRP A 15 0.941 -22.998 -20.377 1.00 43.44 C ATOM 240 CZ3 TRP A 15 -0.757 -22.293 -21.942 1.00 53.24 C ATOM 241 CH2 TRP A 15 0.141 -23.254 -21.458 1.00 44.30 C ATOM 0 H TRP A 15 -0.350 -15.622 -19.643 1.00 42.45 H new ATOM 0 HA TRP A 15 0.628 -17.957 -21.187 1.00 64.41 H new ATOM 0 HB2 TRP A 15 -0.529 -17.765 -18.567 1.00 74.11 H new ATOM 0 HB3 TRP A 15 -1.715 -18.525 -19.610 1.00 74.11 H new ATOM 0 HD1 TRP A 15 1.394 -19.296 -17.683 1.00 65.02 H new ATOM 0 HE1 TRP A 15 2.210 -21.707 -18.150 1.00 75.31 H new ATOM 0 HE3 TRP A 15 -1.561 -20.318 -21.724 1.00 24.13 H new ATOM 0 HZ2 TRP A 15 1.632 -23.740 -20.005 1.00 43.44 H new ATOM 0 HZ3 TRP A 15 -1.374 -22.526 -22.797 1.00 53.24 H new ATOM 0 HH2 TRP A 15 0.203 -24.215 -21.947 1.00 44.30 H new ATOM 252 N SER A 16 -1.353 -16.061 -22.273 1.00 11.55 N ATOM 253 CA SER A 16 -2.399 -15.730 -23.233 1.00 14.30 C ATOM 254 C SER A 16 -2.005 -16.168 -24.640 1.00 5.45 C ATOM 255 O SER A 16 -2.802 -16.089 -25.574 1.00 25.43 O ATOM 256 CB SER A 16 -2.680 -14.226 -23.214 1.00 41.04 C ATOM 257 OG SER A 16 -1.624 -13.503 -23.823 1.00 53.13 O ATOM 0 H SER A 16 -0.660 -15.326 -22.135 1.00 11.55 H new ATOM 0 HA SER A 16 -3.304 -16.265 -22.946 1.00 14.30 H new ATOM 0 HB2 SER A 16 -3.614 -14.021 -23.736 1.00 41.04 H new ATOM 0 HB3 SER A 16 -2.809 -13.890 -22.185 1.00 41.04 H new ATOM 0 HG SER A 16 -0.883 -13.409 -23.188 1.00 53.13 H new ATOM 263 N LYS A 17 -0.768 -16.631 -24.783 1.00 72.11 N ATOM 264 CA LYS A 17 -0.265 -17.084 -26.074 1.00 3.41 C ATOM 265 C LYS A 17 0.155 -18.549 -26.011 1.00 55.31 C ATOM 266 O LYS A 17 1.012 -18.993 -26.774 1.00 22.43 O ATOM 267 CB LYS A 17 0.921 -16.222 -26.513 1.00 21.52 C ATOM 268 CG LYS A 17 0.582 -14.749 -26.660 1.00 42.14 C ATOM 269 CD LYS A 17 1.762 -13.954 -27.192 1.00 42.24 C ATOM 270 CE LYS A 17 1.627 -12.474 -26.872 1.00 74.14 C ATOM 271 NZ LYS A 17 2.230 -12.135 -25.554 1.00 14.22 N ATOM 0 H LYS A 17 -0.095 -16.702 -24.020 1.00 72.11 H new ATOM 0 HA LYS A 17 -1.069 -16.985 -26.804 1.00 3.41 H new ATOM 0 HB2 LYS A 17 1.726 -16.330 -25.786 1.00 21.52 H new ATOM 0 HB3 LYS A 17 1.298 -16.596 -27.465 1.00 21.52 H new ATOM 0 HG2 LYS A 17 -0.267 -14.636 -27.334 1.00 42.14 H new ATOM 0 HG3 LYS A 17 0.278 -14.347 -25.694 1.00 42.14 H new ATOM 0 HD2 LYS A 17 2.686 -14.338 -26.759 1.00 42.24 H new ATOM 0 HD3 LYS A 17 1.836 -14.089 -28.271 1.00 42.24 H new ATOM 0 HE2 LYS A 17 2.110 -11.888 -27.654 1.00 74.14 H new ATOM 0 HE3 LYS A 17 0.573 -12.197 -26.871 1.00 74.14 H new ATOM 0 HZ1 LYS A 17 2.118 -11.117 -25.372 1.00 14.22 H new ATOM 0 HZ2 LYS A 17 1.753 -12.675 -24.805 1.00 14.22 H new ATOM 0 HZ3 LYS A 17 3.242 -12.375 -25.563 1.00 14.22 H new ATOM 285 N GLY A 18 -0.459 -19.297 -25.099 1.00 33.54 N ATOM 286 CA GLY A 18 -0.136 -20.704 -24.954 1.00 65.24 C ATOM 287 C GLY A 18 1.263 -20.927 -24.416 1.00 22.11 C ATOM 288 O GLY A 18 1.830 -22.010 -24.568 1.00 33.02 O ATOM 0 H GLY A 18 -1.174 -18.953 -24.458 1.00 33.54 H new ATOM 0 HA2 GLY A 18 -0.858 -21.172 -24.285 1.00 65.24 H new ATOM 0 HA3 GLY A 18 -0.232 -21.197 -25.921 1.00 65.24 H new ATOM 292 N TYR A 19 1.823 -19.901 -23.786 1.00 5.43 N ATOM 293 CA TYR A 19 3.167 -19.987 -23.227 1.00 50.44 C ATOM 294 C TYR A 19 3.134 -20.574 -21.819 1.00 42.20 C ATOM 295 O TYR A 19 3.614 -21.683 -21.587 1.00 21.24 O ATOM 296 CB TYR A 19 3.821 -18.606 -23.201 1.00 61.22 C ATOM 297 CG TYR A 19 5.316 -18.639 -23.423 1.00 4.15 C ATOM 298 CD1 TYR A 19 6.177 -19.094 -22.430 1.00 51.12 C ATOM 299 CD2 TYR A 19 5.870 -18.217 -24.626 1.00 53.23 C ATOM 300 CE1 TYR A 19 7.543 -19.125 -22.630 1.00 45.02 C ATOM 301 CE2 TYR A 19 7.235 -18.248 -24.834 1.00 51.50 C ATOM 302 CZ TYR A 19 8.068 -18.701 -23.832 1.00 42.22 C ATOM 303 OH TYR A 19 9.429 -18.733 -24.035 1.00 31.15 O ATOM 0 H TYR A 19 1.367 -18.999 -23.649 1.00 5.43 H new ATOM 0 HA TYR A 19 3.756 -20.648 -23.863 1.00 50.44 H new ATOM 0 HB2 TYR A 19 3.362 -17.982 -23.968 1.00 61.22 H new ATOM 0 HB3 TYR A 19 3.615 -18.134 -22.240 1.00 61.22 H new ATOM 0 HD1 TYR A 19 5.771 -19.429 -21.487 1.00 51.12 H new ATOM 0 HD2 TYR A 19 5.222 -17.859 -25.412 1.00 53.23 H new ATOM 0 HE1 TYR A 19 8.197 -19.480 -21.848 1.00 45.02 H new ATOM 0 HE2 TYR A 19 7.648 -17.919 -25.776 1.00 51.50 H new ATOM 0 HH TYR A 19 9.633 -18.402 -24.934 1.00 31.15 H new TER 313 TYR A 19