USER MOD reduce.3.24.130724 H: found=0, std=0, add=169, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 165 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 SER N :NH3+ 130:sc= 0.0216 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 2 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 3 HIS : no HD1:sc= -0.457 X(o=-0.46,f=-0.026) USER MOD Single : A 6 HIS : no HE2:sc= 0.184 K(o=0.18,f=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 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 GLN : amide:sc= -0.0155 X(o=-0.016,f=-0.29) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 3.287 1.178 -3.378 1.00 74.52 N ATOM 2 CA SER A 1 3.993 0.242 -4.246 1.00 13.21 C ATOM 3 C SER A 1 3.105 -0.948 -4.598 1.00 43.34 C ATOM 4 O SER A 1 2.311 -1.407 -3.779 1.00 33.41 O ATOM 5 CB SER A 1 5.275 -0.246 -3.569 1.00 33.13 C ATOM 6 OG SER A 1 6.132 -0.884 -4.499 1.00 71.24 O ATOM 0 H1 SER A 1 3.882 1.405 -2.555 1.00 74.52 H new ATOM 0 H2 SER A 1 3.078 2.050 -3.905 1.00 74.52 H new ATOM 0 H3 SER A 1 2.397 0.748 -3.054 1.00 74.52 H new ATOM 0 HA SER A 1 4.253 0.764 -5.167 1.00 13.21 H new ATOM 0 HB2 SER A 1 5.793 0.598 -3.112 1.00 33.13 H new ATOM 0 HB3 SER A 1 5.025 -0.939 -2.766 1.00 33.13 H new ATOM 0 HG SER A 1 6.945 -1.185 -4.042 1.00 71.24 H new ATOM 12 N MET A 2 3.247 -1.441 -5.824 1.00 64.03 N ATOM 13 CA MET A 2 2.460 -2.578 -6.286 1.00 32.31 C ATOM 14 C MET A 2 3.029 -3.888 -5.749 1.00 12.45 C ATOM 15 O MET A 2 4.110 -4.318 -6.151 1.00 41.23 O ATOM 16 CB MET A 2 2.424 -2.614 -7.815 1.00 13.20 C ATOM 17 CG MET A 2 1.329 -1.748 -8.417 1.00 71.23 C ATOM 18 SD MET A 2 1.807 -0.015 -8.548 1.00 43.32 S ATOM 19 CE MET A 2 0.245 0.794 -8.213 1.00 53.01 C ATOM 0 H MET A 2 3.900 -1.071 -6.515 1.00 64.03 H new ATOM 0 HA MET A 2 1.444 -2.461 -5.908 1.00 32.31 H new ATOM 0 HB2 MET A 2 3.389 -2.286 -8.201 1.00 13.20 H new ATOM 0 HB3 MET A 2 2.283 -3.644 -8.143 1.00 13.20 H new ATOM 0 HG2 MET A 2 1.075 -2.127 -9.407 1.00 71.23 H new ATOM 0 HG3 MET A 2 0.431 -1.828 -7.805 1.00 71.23 H new ATOM 0 HE1 MET A 2 0.378 1.875 -8.258 1.00 53.01 H new ATOM 0 HE2 MET A 2 -0.490 0.488 -8.957 1.00 53.01 H new ATOM 0 HE3 MET A 2 -0.105 0.513 -7.220 1.00 53.01 H new ATOM 29 N HIS A 3 2.294 -4.517 -4.837 1.00 2.13 N ATOM 30 CA HIS A 3 2.726 -5.778 -4.244 1.00 42.15 C ATOM 31 C HIS A 3 2.663 -6.908 -5.267 1.00 74.50 C ATOM 32 O HIS A 3 1.978 -6.818 -6.287 1.00 25.03 O ATOM 33 CB HIS A 3 1.858 -6.121 -3.033 1.00 44.43 C ATOM 34 CG HIS A 3 2.438 -5.659 -1.731 1.00 72.45 C ATOM 35 ND1 HIS A 3 1.729 -4.911 -0.816 1.00 4.54 N ATOM 36 CD2 HIS A 3 3.666 -5.846 -1.193 1.00 75.41 C ATOM 37 CE1 HIS A 3 2.497 -4.655 0.229 1.00 72.41 C ATOM 38 NE2 HIS A 3 3.677 -5.213 0.025 1.00 12.41 N ATOM 0 H HIS A 3 1.397 -4.174 -4.493 1.00 2.13 H new ATOM 0 HA HIS A 3 3.760 -5.663 -3.918 1.00 42.15 H new ATOM 0 HB2 HIS A 3 0.874 -5.672 -3.163 1.00 44.43 H new ATOM 0 HB3 HIS A 3 1.713 -7.201 -2.994 1.00 44.43 H new ATOM 0 HD2 HIS A 3 4.485 -6.392 -1.639 1.00 75.41 H new ATOM 0 HE1 HIS A 3 2.209 -4.087 1.101 1.00 72.41 H new ATOM 0 HE2 HIS A 3 4.468 -5.179 0.668 1.00 12.41 H new ATOM 46 N PRO A 4 3.393 -7.999 -4.990 1.00 74.24 N ATOM 47 CA PRO A 4 3.436 -9.168 -5.874 1.00 53.12 C ATOM 48 C PRO A 4 2.117 -9.934 -5.887 1.00 41.34 C ATOM 49 O PRO A 4 2.015 -11.022 -5.323 1.00 74.23 O ATOM 50 CB PRO A 4 4.548 -10.029 -5.270 1.00 50.30 C ATOM 51 CG PRO A 4 4.594 -9.634 -3.834 1.00 64.41 C ATOM 52 CD PRO A 4 4.232 -8.176 -3.793 1.00 53.33 C ATOM 0 HA PRO A 4 3.612 -8.887 -6.912 1.00 53.12 H new ATOM 0 HB2 PRO A 4 4.331 -11.091 -5.382 1.00 50.30 H new ATOM 0 HB3 PRO A 4 5.503 -9.845 -5.762 1.00 50.30 H new ATOM 0 HG2 PRO A 4 3.895 -10.226 -3.244 1.00 64.41 H new ATOM 0 HG3 PRO A 4 5.586 -9.802 -3.415 1.00 64.41 H new ATOM 0 HD2 PRO A 4 3.691 -7.922 -2.882 1.00 53.33 H new ATOM 0 HD3 PRO A 4 5.117 -7.541 -3.825 1.00 53.33 H new ATOM 60 N GLY A 5 1.109 -9.357 -6.536 1.00 25.41 N ATOM 61 CA GLY A 5 -0.189 -10.000 -6.610 1.00 73.54 C ATOM 62 C GLY A 5 -0.377 -10.781 -7.896 1.00 62.11 C ATOM 63 O GLY A 5 -1.149 -11.739 -7.942 1.00 72.24 O ATOM 0 H GLY A 5 1.169 -8.456 -7.011 1.00 25.41 H new ATOM 0 HA2 GLY A 5 -0.307 -10.672 -5.760 1.00 73.54 H new ATOM 0 HA3 GLY A 5 -0.970 -9.244 -6.530 1.00 73.54 H new ATOM 67 N HIS A 6 0.330 -10.371 -8.944 1.00 50.44 N ATOM 68 CA HIS A 6 0.237 -11.038 -10.238 1.00 52.01 C ATOM 69 C HIS A 6 1.008 -12.355 -10.227 1.00 13.50 C ATOM 70 O HIS A 6 0.523 -13.374 -10.719 1.00 35.32 O ATOM 71 CB HIS A 6 0.773 -10.129 -11.344 1.00 52.14 C ATOM 72 CG HIS A 6 0.187 -10.417 -12.693 1.00 3.15 C ATOM 73 ND1 HIS A 6 -0.281 -11.661 -13.060 1.00 2.14 N ATOM 74 CD2 HIS A 6 -0.006 -9.613 -13.764 1.00 13.42 C ATOM 75 CE1 HIS A 6 -0.735 -11.610 -14.299 1.00 14.31 C ATOM 76 NE2 HIS A 6 -0.581 -10.378 -14.749 1.00 3.41 N ATOM 0 H HIS A 6 0.974 -9.580 -8.923 1.00 50.44 H new ATOM 0 HA HIS A 6 -0.813 -11.254 -10.433 1.00 52.01 H new ATOM 0 HB2 HIS A 6 0.567 -9.091 -11.082 1.00 52.14 H new ATOM 0 HB3 HIS A 6 1.856 -10.236 -11.397 1.00 52.14 H new ATOM 0 HD1 HIS A 6 -0.277 -12.491 -12.467 1.00 2.14 H new ATOM 0 HD2 HIS A 6 0.245 -8.565 -13.832 1.00 13.42 H new ATOM 0 HE1 HIS A 6 -1.160 -12.436 -14.851 1.00 14.31 H new ATOM 84 N LEU A 7 2.211 -12.325 -9.664 1.00 74.31 N ATOM 85 CA LEU A 7 3.050 -13.516 -9.590 1.00 34.45 C ATOM 86 C LEU A 7 2.496 -14.510 -8.573 1.00 1.53 C ATOM 87 O LEU A 7 2.933 -15.659 -8.510 1.00 13.02 O ATOM 88 CB LEU A 7 4.483 -13.132 -9.217 1.00 35.34 C ATOM 89 CG LEU A 7 4.647 -12.323 -7.930 1.00 22.35 C ATOM 90 CD1 LEU A 7 5.523 -13.072 -6.937 1.00 0.01 C ATOM 91 CD2 LEU A 7 5.234 -10.952 -8.233 1.00 34.32 C ATOM 0 H LEU A 7 2.627 -11.490 -9.252 1.00 74.31 H new ATOM 0 HA LEU A 7 3.052 -13.991 -10.571 1.00 34.45 H new ATOM 0 HB2 LEU A 7 5.071 -14.045 -9.126 1.00 35.34 H new ATOM 0 HB3 LEU A 7 4.910 -12.559 -10.040 1.00 35.34 H new ATOM 0 HG LEU A 7 3.663 -12.184 -7.483 1.00 22.35 H new ATOM 0 HD11 LEU A 7 5.629 -12.481 -6.027 1.00 0.01 H new ATOM 0 HD12 LEU A 7 5.063 -14.030 -6.696 1.00 0.01 H new ATOM 0 HD13 LEU A 7 6.506 -13.242 -7.375 1.00 0.01 H new ATOM 0 HD21 LEU A 7 5.344 -10.390 -7.305 1.00 34.32 H new ATOM 0 HD22 LEU A 7 6.210 -11.070 -8.703 1.00 34.32 H new ATOM 0 HD23 LEU A 7 4.569 -10.413 -8.908 1.00 34.32 H new ATOM 103 N LYS A 8 1.531 -14.059 -7.779 1.00 35.22 N ATOM 104 CA LYS A 8 0.913 -14.908 -6.766 1.00 65.15 C ATOM 105 C LYS A 8 0.755 -16.336 -7.277 1.00 74.54 C ATOM 106 O LYS A 8 0.861 -17.295 -6.513 1.00 44.24 O ATOM 107 CB LYS A 8 -0.451 -14.345 -6.362 1.00 21.10 C ATOM 108 CG LYS A 8 -0.378 -13.315 -5.248 1.00 21.30 C ATOM 109 CD LYS A 8 -1.734 -12.682 -4.984 1.00 21.41 C ATOM 110 CE LYS A 8 -1.717 -11.837 -3.720 1.00 15.42 C ATOM 111 NZ LYS A 8 -2.864 -10.888 -3.673 1.00 12.44 N ATOM 0 H LYS A 8 1.159 -13.110 -7.817 1.00 35.22 H new ATOM 0 HA LYS A 8 1.565 -14.923 -5.893 1.00 65.15 H new ATOM 0 HB2 LYS A 8 -0.920 -13.891 -7.235 1.00 21.10 H new ATOM 0 HB3 LYS A 8 -1.094 -15.166 -6.045 1.00 21.10 H new ATOM 0 HG2 LYS A 8 -0.013 -13.789 -4.337 1.00 21.30 H new ATOM 0 HG3 LYS A 8 0.341 -12.540 -5.514 1.00 21.30 H new ATOM 0 HD2 LYS A 8 -2.019 -12.062 -5.834 1.00 21.41 H new ATOM 0 HD3 LYS A 8 -2.489 -13.462 -4.891 1.00 21.41 H new ATOM 0 HE2 LYS A 8 -1.749 -12.489 -2.847 1.00 15.42 H new ATOM 0 HE3 LYS A 8 -0.782 -11.280 -3.668 1.00 15.42 H new ATOM 0 HZ1 LYS A 8 -2.817 -10.330 -2.797 1.00 12.44 H new ATOM 0 HZ2 LYS A 8 -2.820 -10.249 -4.493 1.00 12.44 H new ATOM 0 HZ3 LYS A 8 -3.757 -11.421 -3.697 1.00 12.44 H new ATOM 125 N GLY A 9 0.500 -16.471 -8.576 1.00 21.24 N ATOM 126 CA GLY A 9 0.332 -17.786 -9.166 1.00 63.20 C ATOM 127 C GLY A 9 1.586 -18.632 -9.064 1.00 30.03 C ATOM 128 O GLY A 9 2.076 -18.897 -7.966 1.00 4.41 O ATOM 0 H GLY A 9 0.407 -15.693 -9.229 1.00 21.24 H new ATOM 0 HA2 GLY A 9 -0.491 -18.301 -8.670 1.00 63.20 H new ATOM 0 HA3 GLY A 9 0.055 -17.678 -10.215 1.00 63.20 H new ATOM 132 N ARG A 10 2.105 -19.059 -10.210 1.00 42.12 N ATOM 133 CA ARG A 10 3.308 -19.882 -10.245 1.00 32.34 C ATOM 134 C ARG A 10 4.562 -19.017 -10.159 1.00 72.21 C ATOM 135 O ARG A 10 5.578 -19.434 -9.604 1.00 14.12 O ATOM 136 CB ARG A 10 3.340 -20.722 -11.523 1.00 45.42 C ATOM 137 CG ARG A 10 4.403 -21.808 -11.511 1.00 70.44 C ATOM 138 CD ARG A 10 4.607 -22.403 -12.896 1.00 34.51 C ATOM 139 NE ARG A 10 5.379 -21.519 -13.764 1.00 3.23 N ATOM 140 CZ ARG A 10 5.389 -21.614 -15.089 1.00 2.14 C ATOM 141 NH1 ARG A 10 4.671 -22.549 -15.695 1.00 24.52 N ATOM 142 NH2 ARG A 10 6.118 -20.772 -15.810 1.00 52.40 N ATOM 0 H ARG A 10 1.711 -18.849 -11.127 1.00 42.12 H new ATOM 0 HA ARG A 10 3.288 -20.547 -9.382 1.00 32.34 H new ATOM 0 HB2 ARG A 10 2.363 -21.183 -11.669 1.00 45.42 H new ATOM 0 HB3 ARG A 10 3.513 -20.065 -12.375 1.00 45.42 H new ATOM 0 HG2 ARG A 10 5.344 -21.394 -11.150 1.00 70.44 H new ATOM 0 HG3 ARG A 10 4.113 -22.595 -10.815 1.00 70.44 H new ATOM 0 HD2 ARG A 10 5.119 -23.361 -12.807 1.00 34.51 H new ATOM 0 HD3 ARG A 10 3.637 -22.601 -13.352 1.00 34.51 H new ATOM 0 HE ARG A 10 5.942 -20.788 -13.329 1.00 3.23 H new ATOM 0 HH11 ARG A 10 4.109 -23.198 -15.144 1.00 24.52 H new ATOM 0 HH12 ARG A 10 4.680 -22.620 -16.712 1.00 24.52 H new ATOM 0 HH21 ARG A 10 6.671 -20.051 -15.347 1.00 52.40 H new ATOM 0 HH22 ARG A 10 6.125 -20.846 -16.827 1.00 52.40 H new ATOM 156 N GLU A 11 4.482 -17.812 -10.714 1.00 13.44 N ATOM 157 CA GLU A 11 5.611 -16.889 -10.701 1.00 30.14 C ATOM 158 C GLU A 11 6.094 -16.640 -9.275 1.00 14.14 C ATOM 159 O GLU A 11 7.234 -16.229 -9.057 1.00 52.21 O ATOM 160 CB GLU A 11 5.223 -15.563 -11.358 1.00 74.33 C ATOM 161 CG GLU A 11 5.614 -15.473 -12.824 1.00 3.14 C ATOM 162 CD GLU A 11 5.104 -16.646 -13.637 1.00 62.43 C ATOM 163 OE1 GLU A 11 3.895 -16.671 -13.948 1.00 33.24 O ATOM 164 OE2 GLU A 11 5.914 -17.540 -13.963 1.00 54.54 O ATOM 0 H GLU A 11 3.648 -17.452 -11.178 1.00 13.44 H new ATOM 0 HA GLU A 11 6.424 -17.343 -11.268 1.00 30.14 H new ATOM 0 HB2 GLU A 11 4.146 -15.425 -11.269 1.00 74.33 H new ATOM 0 HB3 GLU A 11 5.696 -14.745 -10.814 1.00 74.33 H new ATOM 0 HG2 GLU A 11 5.222 -14.547 -13.244 1.00 3.14 H new ATOM 0 HG3 GLU A 11 6.700 -15.425 -12.904 1.00 3.14 H new ATOM 171 N ILE A 12 5.218 -16.891 -8.308 1.00 32.15 N ATOM 172 CA ILE A 12 5.554 -16.695 -6.903 1.00 2.31 C ATOM 173 C ILE A 12 6.873 -17.375 -6.553 1.00 62.32 C ATOM 174 O ILE A 12 7.557 -16.980 -5.610 1.00 42.54 O ATOM 175 CB ILE A 12 4.449 -17.237 -5.978 1.00 74.01 C ATOM 176 CG1 ILE A 12 4.725 -16.836 -4.527 1.00 71.55 C ATOM 177 CG2 ILE A 12 4.346 -18.750 -6.105 1.00 43.43 C ATOM 178 CD1 ILE A 12 3.473 -16.705 -3.688 1.00 44.21 C ATOM 0 H ILE A 12 4.270 -17.231 -8.472 1.00 32.15 H new ATOM 0 HA ILE A 12 5.650 -15.620 -6.749 1.00 2.31 H new ATOM 0 HB ILE A 12 3.497 -16.801 -6.281 1.00 74.01 H new ATOM 0 HG12 ILE A 12 5.382 -17.578 -4.072 1.00 71.55 H new ATOM 0 HG13 ILE A 12 5.261 -15.887 -4.516 1.00 71.55 H new ATOM 0 HG21 ILE A 12 3.561 -19.118 -5.445 1.00 43.43 H new ATOM 0 HG22 ILE A 12 4.107 -19.013 -7.135 1.00 43.43 H new ATOM 0 HG23 ILE A 12 5.297 -19.204 -5.826 1.00 43.43 H new ATOM 0 HD11 ILE A 12 3.744 -16.419 -2.672 1.00 44.21 H new ATOM 0 HD12 ILE A 12 2.824 -15.942 -4.119 1.00 44.21 H new ATOM 0 HD13 ILE A 12 2.947 -17.659 -3.668 1.00 44.21 H new ATOM 190 N GLY A 13 7.225 -18.402 -7.322 1.00 4.33 N ATOM 191 CA GLY A 13 8.463 -19.120 -7.078 1.00 75.34 C ATOM 192 C GLY A 13 9.665 -18.200 -7.015 1.00 40.42 C ATOM 193 O GLY A 13 10.605 -18.447 -6.261 1.00 65.21 O ATOM 0 H GLY A 13 6.676 -18.749 -8.108 1.00 4.33 H new ATOM 0 HA2 GLY A 13 8.381 -19.670 -6.141 1.00 75.34 H new ATOM 0 HA3 GLY A 13 8.614 -19.856 -7.868 1.00 75.34 H new ATOM 197 N MET A 14 9.636 -17.135 -7.810 1.00 72.24 N ATOM 198 CA MET A 14 10.733 -16.175 -7.841 1.00 53.35 C ATOM 199 C MET A 14 10.642 -15.207 -6.666 1.00 34.23 C ATOM 200 O MET A 14 11.640 -14.610 -6.263 1.00 53.53 O ATOM 201 CB MET A 14 10.721 -15.397 -9.159 1.00 32.10 C ATOM 202 CG MET A 14 11.997 -14.611 -9.412 1.00 51.02 C ATOM 203 SD MET A 14 13.308 -15.625 -10.121 1.00 63.22 S ATOM 204 CE MET A 14 14.635 -14.428 -10.241 1.00 0.10 C ATOM 0 H MET A 14 8.865 -16.915 -8.441 1.00 72.24 H new ATOM 0 HA MET A 14 11.669 -16.728 -7.762 1.00 53.35 H new ATOM 0 HB2 MET A 14 10.564 -16.095 -9.982 1.00 32.10 H new ATOM 0 HB3 MET A 14 9.875 -14.710 -9.158 1.00 32.10 H new ATOM 0 HG2 MET A 14 11.781 -13.781 -10.085 1.00 51.02 H new ATOM 0 HG3 MET A 14 12.345 -14.178 -8.474 1.00 51.02 H new ATOM 0 HE1 MET A 14 15.519 -14.906 -10.664 1.00 0.10 H new ATOM 0 HE2 MET A 14 14.325 -13.604 -10.884 1.00 0.10 H new ATOM 0 HE3 MET A 14 14.870 -14.044 -9.248 1.00 0.10 H new ATOM 214 N TRP A 15 9.440 -15.058 -6.120 1.00 61.01 N ATOM 215 CA TRP A 15 9.220 -14.162 -4.990 1.00 72.24 C ATOM 216 C TRP A 15 10.225 -14.434 -3.876 1.00 55.12 C ATOM 217 O TRP A 15 11.025 -13.567 -3.525 1.00 23.22 O ATOM 218 CB TRP A 15 7.794 -14.320 -4.458 1.00 65.13 C ATOM 219 CG TRP A 15 7.393 -13.236 -3.504 1.00 60.04 C ATOM 220 CD1 TRP A 15 7.880 -11.961 -3.461 1.00 10.20 C ATOM 221 CD2 TRP A 15 6.423 -13.333 -2.456 1.00 22.24 C ATOM 222 NE1 TRP A 15 7.271 -11.259 -2.448 1.00 62.42 N ATOM 223 CE2 TRP A 15 6.373 -12.079 -1.817 1.00 51.41 C ATOM 224 CE3 TRP A 15 5.591 -14.357 -1.995 1.00 60.01 C ATOM 225 CZ2 TRP A 15 5.524 -11.824 -0.743 1.00 44.21 C ATOM 226 CZ3 TRP A 15 4.750 -14.103 -0.929 1.00 13.42 C ATOM 227 CH2 TRP A 15 4.721 -12.844 -0.313 1.00 33.42 C ATOM 0 H TRP A 15 8.604 -15.546 -6.441 1.00 61.01 H new ATOM 0 HA TRP A 15 9.359 -13.138 -5.337 1.00 72.24 H new ATOM 0 HB2 TRP A 15 7.099 -14.330 -5.298 1.00 65.13 H new ATOM 0 HB3 TRP A 15 7.705 -15.285 -3.959 1.00 65.13 H new ATOM 0 HD1 TRP A 15 8.633 -11.563 -4.125 1.00 10.20 H new ATOM 0 HE1 TRP A 15 7.457 -10.286 -2.206 1.00 62.42 H new ATOM 0 HE3 TRP A 15 5.605 -15.330 -2.464 1.00 60.01 H new ATOM 0 HZ2 TRP A 15 5.501 -10.855 -0.267 1.00 44.21 H new ATOM 0 HZ3 TRP A 15 4.104 -14.888 -0.564 1.00 13.42 H new ATOM 0 HH2 TRP A 15 4.051 -12.676 0.518 1.00 33.42 H new ATOM 238 N TYR A 16 10.177 -15.641 -3.325 1.00 24.34 N ATOM 239 CA TYR A 16 11.083 -16.026 -2.248 1.00 52.33 C ATOM 240 C TYR A 16 12.533 -15.749 -2.632 1.00 23.23 C ATOM 241 O TYR A 16 13.291 -15.165 -1.858 1.00 10.11 O ATOM 242 CB TYR A 16 10.907 -17.507 -1.910 1.00 15.02 C ATOM 243 CG TYR A 16 11.048 -17.812 -0.436 1.00 24.42 C ATOM 244 CD1 TYR A 16 10.075 -17.416 0.473 1.00 54.54 C ATOM 245 CD2 TYR A 16 12.156 -18.497 0.049 1.00 41.42 C ATOM 246 CE1 TYR A 16 10.200 -17.692 1.820 1.00 1.44 C ATOM 247 CE2 TYR A 16 12.289 -18.778 1.395 1.00 62.44 C ATOM 248 CZ TYR A 16 11.309 -18.374 2.276 1.00 11.34 C ATOM 249 OH TYR A 16 11.438 -18.651 3.618 1.00 65.21 O ATOM 0 H TYR A 16 9.521 -16.370 -3.605 1.00 24.34 H new ATOM 0 HA TYR A 16 10.838 -15.429 -1.370 1.00 52.33 H new ATOM 0 HB2 TYR A 16 9.924 -17.834 -2.248 1.00 15.02 H new ATOM 0 HB3 TYR A 16 11.644 -18.088 -2.465 1.00 15.02 H new ATOM 0 HD1 TYR A 16 9.205 -16.883 0.120 1.00 54.54 H new ATOM 0 HD2 TYR A 16 12.926 -18.815 -0.638 1.00 41.42 H new ATOM 0 HE1 TYR A 16 9.434 -17.376 2.513 1.00 1.44 H new ATOM 0 HE2 TYR A 16 13.156 -19.311 1.755 1.00 62.44 H new ATOM 0 HH TYR A 16 12.274 -19.138 3.773 1.00 65.21 H new ATOM 259 N ALA A 17 12.912 -16.174 -3.833 1.00 1.42 N ATOM 260 CA ALA A 17 14.270 -15.970 -4.322 1.00 22.14 C ATOM 261 C ALA A 17 14.685 -14.508 -4.197 1.00 61.04 C ATOM 262 O ALA A 17 15.858 -14.200 -3.986 1.00 23.43 O ATOM 263 CB ALA A 17 14.386 -16.433 -5.767 1.00 12.35 C ATOM 0 H ALA A 17 12.298 -16.662 -4.485 1.00 1.42 H new ATOM 0 HA ALA A 17 14.945 -16.565 -3.707 1.00 22.14 H new ATOM 0 HB1 ALA A 17 15.405 -16.275 -6.119 1.00 12.35 H new ATOM 0 HB2 ALA A 17 14.141 -17.493 -5.830 1.00 12.35 H new ATOM 0 HB3 ALA A 17 13.695 -15.863 -6.388 1.00 12.35 H new ATOM 269 N LYS A 18 13.716 -13.609 -4.331 1.00 75.40 N ATOM 270 CA LYS A 18 13.979 -12.179 -4.233 1.00 50.43 C ATOM 271 C LYS A 18 14.356 -11.791 -2.807 1.00 13.10 C ATOM 272 O LYS A 18 13.714 -12.217 -1.847 1.00 23.45 O ATOM 273 CB LYS A 18 12.752 -11.381 -4.683 1.00 24.43 C ATOM 274 CG LYS A 18 13.053 -9.925 -4.992 1.00 63.10 C ATOM 275 CD LYS A 18 13.432 -9.732 -6.451 1.00 1.42 C ATOM 276 CE LYS A 18 13.165 -8.307 -6.912 1.00 3.25 C ATOM 277 NZ LYS A 18 11.741 -8.106 -7.297 1.00 31.01 N ATOM 0 H LYS A 18 12.740 -13.846 -4.508 1.00 75.40 H new ATOM 0 HA LYS A 18 14.818 -11.944 -4.888 1.00 50.43 H new ATOM 0 HB2 LYS A 18 12.328 -11.852 -5.570 1.00 24.43 H new ATOM 0 HB3 LYS A 18 11.992 -11.429 -3.903 1.00 24.43 H new ATOM 0 HG2 LYS A 18 12.181 -9.314 -4.758 1.00 63.10 H new ATOM 0 HG3 LYS A 18 13.866 -9.577 -4.355 1.00 63.10 H new ATOM 0 HD2 LYS A 18 14.487 -9.968 -6.588 1.00 1.42 H new ATOM 0 HD3 LYS A 18 12.866 -10.428 -7.070 1.00 1.42 H new ATOM 0 HE2 LYS A 18 13.427 -7.612 -6.114 1.00 3.25 H new ATOM 0 HE3 LYS A 18 13.807 -8.074 -7.761 1.00 3.25 H new ATOM 0 HZ1 LYS A 18 11.600 -7.123 -7.605 1.00 31.01 H new ATOM 0 HZ2 LYS A 18 11.498 -8.751 -8.076 1.00 31.01 H new ATOM 0 HZ3 LYS A 18 11.129 -8.304 -6.480 1.00 31.01 H new ATOM 291 N LYS A 19 15.399 -10.979 -2.676 1.00 0.35 N ATOM 292 CA LYS A 19 15.860 -10.530 -1.367 1.00 22.51 C ATOM 293 C LYS A 19 16.234 -9.052 -1.399 1.00 23.01 C ATOM 294 O LYS A 19 16.706 -8.545 -2.416 1.00 4.42 O ATOM 295 CB LYS A 19 17.063 -11.362 -0.915 1.00 34.03 C ATOM 296 CG LYS A 19 17.162 -11.519 0.593 1.00 54.52 C ATOM 297 CD LYS A 19 17.991 -10.408 1.215 1.00 22.25 C ATOM 298 CE LYS A 19 18.690 -10.878 2.482 1.00 44.01 C ATOM 299 NZ LYS A 19 19.764 -9.937 2.904 1.00 2.34 N ATOM 0 H LYS A 19 15.942 -10.618 -3.461 1.00 0.35 H new ATOM 0 HA LYS A 19 15.045 -10.665 -0.656 1.00 22.51 H new ATOM 0 HB2 LYS A 19 17.003 -12.350 -1.372 1.00 34.03 H new ATOM 0 HB3 LYS A 19 17.976 -10.895 -1.284 1.00 34.03 H new ATOM 0 HG2 LYS A 19 16.162 -11.515 1.027 1.00 54.52 H new ATOM 0 HG3 LYS A 19 17.609 -12.484 0.831 1.00 54.52 H new ATOM 0 HD2 LYS A 19 18.733 -10.060 0.496 1.00 22.25 H new ATOM 0 HD3 LYS A 19 17.348 -9.559 1.446 1.00 22.25 H new ATOM 0 HE2 LYS A 19 17.959 -10.978 3.284 1.00 44.01 H new ATOM 0 HE3 LYS A 19 19.118 -11.867 2.315 1.00 44.01 H new ATOM 0 HZ1 LYS A 19 20.216 -10.292 3.771 1.00 2.34 H new ATOM 0 HZ2 LYS A 19 20.475 -9.861 2.149 1.00 2.34 H new ATOM 0 HZ3 LYS A 19 19.352 -9.000 3.088 1.00 2.34 H new ATOM 313 N GLN A 20 16.021 -8.368 -0.279 1.00 62.04 N ATOM 314 CA GLN A 20 16.337 -6.948 -0.181 1.00 23.04 C ATOM 315 C GLN A 20 17.551 -6.721 0.715 1.00 33.51 C ATOM 316 O GLN A 20 18.428 -5.917 0.398 1.00 21.33 O ATOM 317 CB GLN A 20 15.136 -6.173 0.363 1.00 73.12 C ATOM 318 CG GLN A 20 14.184 -5.689 -0.719 1.00 43.54 C ATOM 319 CD GLN A 20 13.429 -6.823 -1.383 1.00 12.00 C ATOM 320 OE1 GLN A 20 13.852 -7.347 -2.413 1.00 65.44 O ATOM 321 NE2 GLN A 20 12.303 -7.209 -0.794 1.00 53.34 N ATOM 0 H GLN A 20 15.631 -8.774 0.572 1.00 62.04 H new ATOM 0 HA GLN A 20 16.573 -6.584 -1.181 1.00 23.04 H new ATOM 0 HB2 GLN A 20 14.589 -6.809 1.059 1.00 73.12 H new ATOM 0 HB3 GLN A 20 15.495 -5.314 0.930 1.00 73.12 H new ATOM 0 HG2 GLN A 20 13.471 -4.989 -0.283 1.00 43.54 H new ATOM 0 HG3 GLN A 20 14.747 -5.141 -1.475 1.00 43.54 H new ATOM 0 HE21 GLN A 20 11.989 -6.746 0.059 1.00 53.34 H new ATOM 0 HE22 GLN A 20 11.752 -7.968 -1.195 1.00 53.34 H new TER 330 GLN A 20