USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 186 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 LYS N :NH3+ -160:sc= 0.00319 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.116) USER MOD Single : A 2 SER OG : rot 21:sc= 0.433 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 TYR OH : rot 180:sc= -0.807 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.0135 X(o=-0.014,f=-0.23) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.0324) USER MOD Single : A 16 GLN : amide:sc= -0.145 K(o=-0.14,f=-1.9!) USER MOD Single : A 18 LYS NZ :NH3+ -158:sc= -0.0224 (180deg=-0.228) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 -6.869 8.146 5.197 1.00 0.00 N ATOM 2 CA LYS A 1 -6.465 9.520 5.444 1.00 0.00 C ATOM 3 C LYS A 1 -7.625 10.457 5.104 1.00 0.00 C ATOM 4 O LYS A 1 -8.133 11.162 5.975 1.00 0.00 O ATOM 5 CB LYS A 1 -5.172 9.842 4.692 1.00 0.00 C ATOM 6 CG LYS A 1 -4.253 10.728 5.535 1.00 0.00 C ATOM 7 CD LYS A 1 -4.291 12.178 5.050 1.00 0.00 C ATOM 8 CE LYS A 1 -3.506 13.092 5.991 1.00 0.00 C ATOM 9 NZ LYS A 1 -2.070 12.734 5.984 1.00 0.00 N ATOM 0 H1 LYS A 1 -6.247 7.501 5.725 1.00 0.00 H new ATOM 0 H2 LYS A 1 -7.852 8.012 5.509 1.00 0.00 H new ATOM 0 H3 LYS A 1 -6.797 7.941 4.180 1.00 0.00 H new ATOM 0 HA LYS A 1 -6.236 9.666 6.500 1.00 0.00 H new ATOM 0 HB2 LYS A 1 -4.656 8.917 4.436 1.00 0.00 H new ATOM 0 HB3 LYS A 1 -5.408 10.345 3.754 1.00 0.00 H new ATOM 0 HG2 LYS A 1 -4.558 10.683 6.581 1.00 0.00 H new ATOM 0 HG3 LYS A 1 -3.232 10.351 5.484 1.00 0.00 H new ATOM 0 HD2 LYS A 1 -3.873 12.240 4.045 1.00 0.00 H new ATOM 0 HD3 LYS A 1 -5.325 12.517 4.987 1.00 0.00 H new ATOM 0 HE2 LYS A 1 -3.629 14.131 5.685 1.00 0.00 H new ATOM 0 HE3 LYS A 1 -3.903 13.009 7.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -1.532 13.445 6.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -1.943 11.800 6.424 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 -1.724 12.705 5.004 1.00 0.00 H new ATOM 19 N SER A 2 -8.008 10.436 3.837 1.00 0.00 N ATOM 20 CA SER A 2 -9.099 11.276 3.370 1.00 0.00 C ATOM 21 C SER A 2 -9.744 10.655 2.130 1.00 0.00 C ATOM 22 O SER A 2 -9.167 9.767 1.504 1.00 0.00 O ATOM 23 CB SER A 2 -8.610 12.693 3.061 1.00 0.00 C ATOM 24 OG SER A 2 -8.547 13.503 4.232 1.00 0.00 O ATOM 0 H SER A 2 -7.583 9.851 3.118 1.00 0.00 H new ATOM 0 HA SER A 2 -9.843 11.343 4.164 1.00 0.00 H new ATOM 0 HB2 SER A 2 -7.623 12.644 2.601 1.00 0.00 H new ATOM 0 HB3 SER A 2 -9.278 13.157 2.335 1.00 0.00 H new ATOM 0 HG SER A 2 -8.502 12.929 5.025 1.00 0.00 H new ATOM 29 N SER A 3 -10.933 11.147 1.812 1.00 0.00 N ATOM 30 CA SER A 3 -11.663 10.651 0.657 1.00 0.00 C ATOM 31 C SER A 3 -12.140 9.220 0.915 1.00 0.00 C ATOM 32 O SER A 3 -13.342 8.959 0.947 1.00 0.00 O ATOM 33 CB SER A 3 -10.800 10.703 -0.605 1.00 0.00 C ATOM 34 OG SER A 3 -11.567 10.487 -1.786 1.00 0.00 O ATOM 0 H SER A 3 -11.409 11.883 2.334 1.00 0.00 H new ATOM 0 HA SER A 3 -12.529 11.294 0.498 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.306 11.672 -0.666 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.016 9.949 -0.539 1.00 0.00 H new ATOM 0 HG SER A 3 -10.980 10.530 -2.570 1.00 0.00 H new ATOM 39 N ALA A 4 -11.174 8.331 1.090 1.00 0.00 N ATOM 40 CA ALA A 4 -11.480 6.934 1.344 1.00 0.00 C ATOM 41 C ALA A 4 -10.622 6.430 2.506 1.00 0.00 C ATOM 42 O ALA A 4 -9.440 6.756 2.595 1.00 0.00 O ATOM 43 CB ALA A 4 -11.263 6.122 0.065 1.00 0.00 C ATOM 0 H ALA A 4 -10.178 8.551 1.061 1.00 0.00 H new ATOM 0 HA ALA A 4 -12.525 6.818 1.631 1.00 0.00 H new ATOM 0 HB1 ALA A 4 -11.493 5.074 0.256 1.00 0.00 H new ATOM 0 HB2 ALA A 4 -11.917 6.499 -0.721 1.00 0.00 H new ATOM 0 HB3 ALA A 4 -10.224 6.214 -0.252 1.00 0.00 H new ATOM 49 N TYR A 5 -11.251 5.643 3.367 1.00 0.00 N ATOM 50 CA TYR A 5 -10.559 5.092 4.520 1.00 0.00 C ATOM 51 C TYR A 5 -10.694 3.569 4.563 1.00 0.00 C ATOM 52 O TYR A 5 -11.205 3.015 5.536 1.00 0.00 O ATOM 53 CB TYR A 5 -11.246 5.688 5.750 1.00 0.00 C ATOM 54 CG TYR A 5 -11.290 7.218 5.758 1.00 0.00 C ATOM 55 CD1 TYR A 5 -12.241 7.885 5.015 1.00 0.00 C ATOM 56 CD2 TYR A 5 -10.377 7.930 6.510 1.00 0.00 C ATOM 57 CE1 TYR A 5 -12.282 9.325 5.023 1.00 0.00 C ATOM 58 CE2 TYR A 5 -10.417 9.370 6.517 1.00 0.00 C ATOM 59 CZ TYR A 5 -11.369 9.996 5.774 1.00 0.00 C ATOM 60 OH TYR A 5 -11.407 11.355 5.781 1.00 0.00 O ATOM 0 H TYR A 5 -12.232 5.374 3.289 1.00 0.00 H new ATOM 0 HA TYR A 5 -9.496 5.330 4.479 1.00 0.00 H new ATOM 0 HB2 TYR A 5 -12.265 5.305 5.806 1.00 0.00 H new ATOM 0 HB3 TYR A 5 -10.727 5.345 6.645 1.00 0.00 H new ATOM 0 HD1 TYR A 5 -12.955 7.328 4.427 1.00 0.00 H new ATOM 0 HD2 TYR A 5 -9.633 7.408 7.093 1.00 0.00 H new ATOM 0 HE1 TYR A 5 -13.022 9.859 4.445 1.00 0.00 H new ATOM 0 HE2 TYR A 5 -9.707 9.939 7.099 1.00 0.00 H new ATOM 0 HH TYR A 5 -10.697 11.699 6.362 1.00 0.00 H new ATOM 69 N SER A 6 -10.227 2.935 3.498 1.00 0.00 N ATOM 70 CA SER A 6 -10.289 1.486 3.402 1.00 0.00 C ATOM 71 C SER A 6 -8.889 0.916 3.168 1.00 0.00 C ATOM 72 O SER A 6 -8.093 1.498 2.432 1.00 0.00 O ATOM 73 CB SER A 6 -11.234 1.048 2.281 1.00 0.00 C ATOM 74 OG SER A 6 -12.364 1.909 2.169 1.00 0.00 O ATOM 0 H SER A 6 -9.804 3.398 2.694 1.00 0.00 H new ATOM 0 HA SER A 6 -10.680 1.098 4.343 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.693 1.035 1.335 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.572 0.029 2.469 1.00 0.00 H new ATOM 0 HG SER A 6 -12.942 1.597 1.442 1.00 0.00 H new ATOM 79 N LEU A 7 -8.630 -0.214 3.809 1.00 0.00 N ATOM 80 CA LEU A 7 -7.339 -0.869 3.680 1.00 0.00 C ATOM 81 C LEU A 7 -7.074 -1.177 2.206 1.00 0.00 C ATOM 82 O LEU A 7 -6.771 -0.276 1.424 1.00 0.00 O ATOM 83 CB LEU A 7 -7.270 -2.099 4.588 1.00 0.00 C ATOM 84 CG LEU A 7 -6.940 -1.831 6.057 1.00 0.00 C ATOM 85 CD1 LEU A 7 -5.557 -1.191 6.201 1.00 0.00 C ATOM 86 CD2 LEU A 7 -8.032 -0.989 6.720 1.00 0.00 C ATOM 0 H LEU A 7 -9.292 -0.693 4.419 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.540 -0.208 4.016 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -8.229 -2.615 4.540 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -6.520 -2.781 4.186 1.00 0.00 H new ATOM 0 HG LEU A 7 -6.909 -2.787 6.579 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -5.347 -1.011 7.255 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.802 -1.861 5.790 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -5.536 -0.245 5.660 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -7.772 -0.813 7.764 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.120 -0.034 6.202 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -8.983 -1.519 6.667 1.00 0.00 H new ATOM 97 N GLN A 8 -7.194 -2.452 1.869 1.00 0.00 N ATOM 98 CA GLN A 8 -6.970 -2.890 0.502 1.00 0.00 C ATOM 99 C GLN A 8 -8.070 -3.864 0.069 1.00 0.00 C ATOM 100 O GLN A 8 -8.819 -4.369 0.904 1.00 0.00 O ATOM 101 CB GLN A 8 -5.586 -3.523 0.349 1.00 0.00 C ATOM 102 CG GLN A 8 -4.678 -2.650 -0.520 1.00 0.00 C ATOM 103 CD GLN A 8 -4.018 -1.547 0.312 1.00 0.00 C ATOM 104 OE1 GLN A 8 -3.429 -1.788 1.352 1.00 0.00 O ATOM 105 NE2 GLN A 8 -4.151 -0.328 -0.203 1.00 0.00 N ATOM 0 H GLN A 8 -7.444 -3.197 2.520 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.008 -2.017 -0.149 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -5.134 -3.660 1.331 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.682 -4.512 -0.098 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -3.910 -3.268 -0.985 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -5.260 -2.203 -1.326 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -4.657 -0.197 -1.079 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -3.747 0.476 0.278 1.00 0.00 H new ATOM 112 N MET A 9 -8.129 -4.097 -1.233 1.00 0.00 N ATOM 113 CA MET A 9 -9.123 -5.002 -1.786 1.00 0.00 C ATOM 114 C MET A 9 -8.560 -5.772 -2.981 1.00 0.00 C ATOM 115 O MET A 9 -8.726 -6.987 -3.075 1.00 0.00 O ATOM 116 CB MET A 9 -10.351 -4.203 -2.226 1.00 0.00 C ATOM 117 CG MET A 9 -9.952 -3.047 -3.147 1.00 0.00 C ATOM 118 SD MET A 9 -11.313 -1.905 -3.318 1.00 0.00 S ATOM 119 CE MET A 9 -10.975 -0.812 -1.948 1.00 0.00 C ATOM 0 H MET A 9 -7.505 -3.675 -1.921 1.00 0.00 H new ATOM 0 HA MET A 9 -9.402 -5.720 -1.015 1.00 0.00 H new ATOM 0 HB2 MET A 9 -11.051 -4.860 -2.743 1.00 0.00 H new ATOM 0 HB3 MET A 9 -10.868 -3.813 -1.350 1.00 0.00 H new ATOM 0 HG2 MET A 9 -9.082 -2.531 -2.740 1.00 0.00 H new ATOM 0 HG3 MET A 9 -9.665 -3.433 -4.125 1.00 0.00 H new ATOM 0 HE1 MET A 9 -11.736 -0.033 -1.908 1.00 0.00 H new ATOM 0 HE2 MET A 9 -10.988 -1.380 -1.018 1.00 0.00 H new ATOM 0 HE3 MET A 9 -9.994 -0.355 -2.081 1.00 0.00 H new ATOM 127 N GLY A 10 -7.904 -5.034 -3.865 1.00 0.00 N ATOM 128 CA GLY A 10 -7.314 -5.633 -5.051 1.00 0.00 C ATOM 129 C GLY A 10 -6.312 -6.726 -4.672 1.00 0.00 C ATOM 130 O GLY A 10 -6.696 -7.867 -4.426 1.00 0.00 O ATOM 0 H GLY A 10 -7.768 -4.026 -3.784 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -8.099 -6.056 -5.678 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -6.814 -4.865 -5.641 1.00 0.00 H new ATOM 134 N ALA A 11 -5.046 -6.336 -4.638 1.00 0.00 N ATOM 135 CA ALA A 11 -3.986 -7.267 -4.294 1.00 0.00 C ATOM 136 C ALA A 11 -2.632 -6.647 -4.647 1.00 0.00 C ATOM 137 O ALA A 11 -1.905 -6.194 -3.764 1.00 0.00 O ATOM 138 CB ALA A 11 -4.222 -8.598 -5.014 1.00 0.00 C ATOM 0 H ALA A 11 -4.731 -5.388 -4.843 1.00 0.00 H new ATOM 0 HA ALA A 11 -3.987 -7.469 -3.223 1.00 0.00 H new ATOM 0 HB1 ALA A 11 -3.427 -9.297 -4.756 1.00 0.00 H new ATOM 0 HB2 ALA A 11 -5.183 -9.012 -4.708 1.00 0.00 H new ATOM 0 HB3 ALA A 11 -4.225 -8.433 -6.091 1.00 0.00 H new ATOM 144 N THR A 12 -2.336 -6.646 -5.938 1.00 0.00 N ATOM 145 CA THR A 12 -1.083 -6.087 -6.418 1.00 0.00 C ATOM 146 C THR A 12 -0.735 -4.814 -5.643 1.00 0.00 C ATOM 147 O THR A 12 0.382 -4.669 -5.151 1.00 0.00 O ATOM 148 CB THR A 12 -1.212 -5.865 -7.926 1.00 0.00 C ATOM 149 OG1 THR A 12 -0.134 -4.988 -8.241 1.00 0.00 O ATOM 150 CG2 THR A 12 -2.462 -5.064 -8.295 1.00 0.00 C ATOM 0 H THR A 12 -2.942 -7.023 -6.667 1.00 0.00 H new ATOM 0 HA THR A 12 -0.252 -6.771 -6.246 1.00 0.00 H new ATOM 0 HB THR A 12 -1.235 -6.829 -8.434 1.00 0.00 H new ATOM 0 HG1 THR A 12 -0.141 -4.792 -9.201 1.00 0.00 H new ATOM 0 HG21 THR A 12 -2.505 -4.935 -9.376 1.00 0.00 H new ATOM 0 HG22 THR A 12 -3.350 -5.599 -7.958 1.00 0.00 H new ATOM 0 HG23 THR A 12 -2.423 -4.087 -7.814 1.00 0.00 H new ATOM 158 N ALA A 13 -1.714 -3.925 -5.559 1.00 0.00 N ATOM 159 CA ALA A 13 -1.525 -2.669 -4.852 1.00 0.00 C ATOM 160 C ALA A 13 -0.702 -2.920 -3.587 1.00 0.00 C ATOM 161 O ALA A 13 0.176 -2.128 -3.247 1.00 0.00 O ATOM 162 CB ALA A 13 -2.888 -2.044 -4.548 1.00 0.00 C ATOM 0 H ALA A 13 -2.640 -4.049 -5.968 1.00 0.00 H new ATOM 0 HA ALA A 13 -0.973 -1.960 -5.469 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -2.746 -1.102 -4.018 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -3.420 -1.859 -5.481 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -3.471 -2.725 -3.928 1.00 0.00 H new ATOM 168 N ILE A 14 -1.016 -4.024 -2.925 1.00 0.00 N ATOM 169 CA ILE A 14 -0.317 -4.388 -1.705 1.00 0.00 C ATOM 170 C ILE A 14 1.191 -4.247 -1.924 1.00 0.00 C ATOM 171 O ILE A 14 1.875 -3.583 -1.147 1.00 0.00 O ATOM 172 CB ILE A 14 -0.742 -5.781 -1.239 1.00 0.00 C ATOM 173 CG1 ILE A 14 -2.240 -5.821 -0.926 1.00 0.00 C ATOM 174 CG2 ILE A 14 0.103 -6.246 -0.051 1.00 0.00 C ATOM 175 CD1 ILE A 14 -2.735 -7.263 -0.796 1.00 0.00 C ATOM 0 H ILE A 14 -1.745 -4.678 -3.211 1.00 0.00 H new ATOM 0 HA ILE A 14 -0.587 -3.710 -0.895 1.00 0.00 H new ATOM 0 HB ILE A 14 -0.563 -6.482 -2.054 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -2.436 -5.281 0.000 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -2.794 -5.312 -1.715 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -0.221 -7.239 0.259 1.00 0.00 H new ATOM 0 HG22 ILE A 14 1.153 -6.281 -0.343 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -0.020 -5.549 0.778 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -3.802 -7.263 -0.574 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -2.560 -7.794 -1.732 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -2.196 -7.761 0.010 1.00 0.00 H new ATOM 186 N LYS A 15 1.664 -4.883 -2.986 1.00 0.00 N ATOM 187 CA LYS A 15 3.078 -4.837 -3.317 1.00 0.00 C ATOM 188 C LYS A 15 3.566 -3.388 -3.248 1.00 0.00 C ATOM 189 O LYS A 15 4.656 -3.120 -2.744 1.00 0.00 O ATOM 190 CB LYS A 15 3.334 -5.509 -4.668 1.00 0.00 C ATOM 191 CG LYS A 15 3.218 -4.500 -5.813 1.00 0.00 C ATOM 192 CD LYS A 15 4.471 -3.626 -5.901 1.00 0.00 C ATOM 193 CE LYS A 15 4.878 -3.396 -7.358 1.00 0.00 C ATOM 194 NZ LYS A 15 5.495 -4.618 -7.921 1.00 0.00 N ATOM 0 H LYS A 15 1.093 -5.433 -3.628 1.00 0.00 H new ATOM 0 HA LYS A 15 3.659 -5.405 -2.590 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.328 -5.957 -4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 15 2.619 -6.318 -4.817 1.00 0.00 H new ATOM 0 HG2 LYS A 15 3.072 -5.028 -6.755 1.00 0.00 H new ATOM 0 HG3 LYS A 15 2.341 -3.871 -5.661 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.285 -2.668 -5.416 1.00 0.00 H new ATOM 0 HD3 LYS A 15 5.290 -4.103 -5.362 1.00 0.00 H new ATOM 0 HE2 LYS A 15 4.004 -3.118 -7.947 1.00 0.00 H new ATOM 0 HE3 LYS A 15 5.581 -2.565 -7.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 5.932 -4.395 -8.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 6.223 -4.972 -7.268 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 4.765 -5.346 -8.053 1.00 0.00 H new ATOM 204 N GLN A 16 2.737 -2.493 -3.764 1.00 0.00 N ATOM 205 CA GLN A 16 3.071 -1.078 -3.767 1.00 0.00 C ATOM 206 C GLN A 16 3.376 -0.601 -2.345 1.00 0.00 C ATOM 207 O GLN A 16 4.337 0.133 -2.127 1.00 0.00 O ATOM 208 CB GLN A 16 1.947 -0.251 -4.393 1.00 0.00 C ATOM 209 CG GLN A 16 1.545 -0.816 -5.758 1.00 0.00 C ATOM 210 CD GLN A 16 0.672 0.177 -6.527 1.00 0.00 C ATOM 211 OE1 GLN A 16 -0.524 0.289 -6.313 1.00 0.00 O ATOM 212 NE2 GLN A 16 1.335 0.891 -7.433 1.00 0.00 N ATOM 0 H GLN A 16 1.835 -2.719 -4.183 1.00 0.00 H new ATOM 0 HA GLN A 16 3.964 -0.937 -4.376 1.00 0.00 H new ATOM 0 HB2 GLN A 16 1.082 -0.244 -3.729 1.00 0.00 H new ATOM 0 HB3 GLN A 16 2.271 0.784 -4.505 1.00 0.00 H new ATOM 0 HG2 GLN A 16 2.439 -1.045 -6.338 1.00 0.00 H new ATOM 0 HG3 GLN A 16 1.004 -1.753 -5.623 1.00 0.00 H new ATOM 0 HE21 GLN A 16 2.337 0.748 -7.562 1.00 0.00 H new ATOM 0 HE22 GLN A 16 0.842 1.582 -7.999 1.00 0.00 H new ATOM 219 N VAL A 17 2.538 -1.039 -1.416 1.00 0.00 N ATOM 220 CA VAL A 17 2.706 -0.665 -0.022 1.00 0.00 C ATOM 221 C VAL A 17 4.116 -1.042 0.435 1.00 0.00 C ATOM 222 O VAL A 17 4.708 -0.352 1.264 1.00 0.00 O ATOM 223 CB VAL A 17 1.609 -1.310 0.828 1.00 0.00 C ATOM 224 CG1 VAL A 17 1.965 -2.757 1.175 1.00 0.00 C ATOM 225 CG2 VAL A 17 1.344 -0.492 2.093 1.00 0.00 C ATOM 0 H VAL A 17 1.742 -1.649 -1.601 1.00 0.00 H new ATOM 0 HA VAL A 17 2.602 0.413 0.100 1.00 0.00 H new ATOM 0 HB VAL A 17 0.692 -1.322 0.239 1.00 0.00 H new ATOM 0 HG11 VAL A 17 1.169 -3.193 1.779 1.00 0.00 H new ATOM 0 HG12 VAL A 17 2.080 -3.333 0.257 1.00 0.00 H new ATOM 0 HG13 VAL A 17 2.899 -2.777 1.736 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.560 -0.972 2.679 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.257 -0.433 2.686 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.026 0.513 1.816 1.00 0.00 H new ATOM 235 N LYS A 18 4.614 -2.135 -0.124 1.00 0.00 N ATOM 236 CA LYS A 18 5.943 -2.611 0.216 1.00 0.00 C ATOM 237 C LYS A 18 6.981 -1.582 -0.239 1.00 0.00 C ATOM 238 O LYS A 18 7.990 -1.373 0.433 1.00 0.00 O ATOM 239 CB LYS A 18 6.174 -4.011 -0.356 1.00 0.00 C ATOM 240 CG LYS A 18 7.571 -4.131 -0.967 1.00 0.00 C ATOM 241 CD LYS A 18 7.581 -3.631 -2.414 1.00 0.00 C ATOM 242 CE LYS A 18 7.370 -4.785 -3.394 1.00 0.00 C ATOM 243 NZ LYS A 18 8.573 -5.646 -3.448 1.00 0.00 N ATOM 0 H LYS A 18 4.120 -2.705 -0.811 1.00 0.00 H new ATOM 0 HA LYS A 18 6.046 -2.712 1.296 1.00 0.00 H new ATOM 0 HB2 LYS A 18 6.053 -4.754 0.432 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.422 -4.226 -1.115 1.00 0.00 H new ATOM 0 HG2 LYS A 18 8.282 -3.555 -0.374 1.00 0.00 H new ATOM 0 HG3 LYS A 18 7.898 -5.170 -0.935 1.00 0.00 H new ATOM 0 HD2 LYS A 18 6.797 -2.886 -2.550 1.00 0.00 H new ATOM 0 HD3 LYS A 18 8.530 -3.138 -2.626 1.00 0.00 H new ATOM 0 HE2 LYS A 18 6.506 -5.376 -3.089 1.00 0.00 H new ATOM 0 HE3 LYS A 18 7.152 -4.391 -4.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 8.580 -6.177 -4.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 9.426 -5.054 -3.389 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 8.559 -6.313 -2.650 1.00 0.00 H new ATOM 253 N LYS A 19 6.697 -0.968 -1.378 1.00 0.00 N ATOM 254 CA LYS A 19 7.593 0.034 -1.931 1.00 0.00 C ATOM 255 C LYS A 19 7.597 1.266 -1.023 1.00 0.00 C ATOM 256 O LYS A 19 8.502 2.095 -1.100 1.00 0.00 O ATOM 257 CB LYS A 19 7.223 0.342 -3.383 1.00 0.00 C ATOM 258 CG LYS A 19 7.255 1.848 -3.650 1.00 0.00 C ATOM 259 CD LYS A 19 6.009 2.532 -3.082 1.00 0.00 C ATOM 260 CE LYS A 19 5.004 2.847 -4.191 1.00 0.00 C ATOM 261 NZ LYS A 19 3.756 3.398 -3.617 1.00 0.00 N ATOM 0 H LYS A 19 5.860 -1.145 -1.933 1.00 0.00 H new ATOM 0 HA LYS A 19 8.615 -0.344 -1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 19 7.917 -0.165 -4.054 1.00 0.00 H new ATOM 0 HB3 LYS A 19 6.228 -0.048 -3.599 1.00 0.00 H new ATOM 0 HG2 LYS A 19 8.149 2.282 -3.201 1.00 0.00 H new ATOM 0 HG3 LYS A 19 7.317 2.030 -4.723 1.00 0.00 H new ATOM 0 HD2 LYS A 19 5.543 1.887 -2.337 1.00 0.00 H new ATOM 0 HD3 LYS A 19 6.295 3.452 -2.573 1.00 0.00 H new ATOM 0 HE2 LYS A 19 5.437 3.563 -4.890 1.00 0.00 H new ATOM 0 HE3 LYS A 19 4.783 1.942 -4.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 3.084 3.607 -4.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 3.336 2.703 -2.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 3.970 4.273 -3.096 1.00 0.00 H new ATOM 271 N LEU A 20 6.573 1.346 -0.185 1.00 0.00 N ATOM 272 CA LEU A 20 6.447 2.464 0.736 1.00 0.00 C ATOM 273 C LEU A 20 7.167 2.125 2.043 1.00 0.00 C ATOM 274 O LEU A 20 7.451 3.012 2.847 1.00 0.00 O ATOM 275 CB LEU A 20 4.976 2.838 0.924 1.00 0.00 C ATOM 276 CG LEU A 20 4.359 2.476 2.277 1.00 0.00 C ATOM 277 CD1 LEU A 20 4.908 3.372 3.388 1.00 0.00 C ATOM 278 CD2 LEU A 20 2.831 2.517 2.210 1.00 0.00 C ATOM 0 H LEU A 20 5.824 0.656 -0.124 1.00 0.00 H new ATOM 0 HA LEU A 20 6.929 3.352 0.327 1.00 0.00 H new ATOM 0 HB2 LEU A 20 4.873 3.913 0.776 1.00 0.00 H new ATOM 0 HB3 LEU A 20 4.395 2.352 0.140 1.00 0.00 H new ATOM 0 HG LEU A 20 4.644 1.452 2.520 1.00 0.00 H new ATOM 0 HD11 LEU A 20 4.453 3.093 4.338 1.00 0.00 H new ATOM 0 HD12 LEU A 20 5.989 3.249 3.453 1.00 0.00 H new ATOM 0 HD13 LEU A 20 4.674 4.413 3.165 1.00 0.00 H new ATOM 0 HD21 LEU A 20 2.417 2.256 3.184 1.00 0.00 H new ATOM 0 HD22 LEU A 20 2.506 3.520 1.934 1.00 0.00 H new ATOM 0 HD23 LEU A 20 2.480 1.804 1.464 1.00 0.00 H new ATOM 289 N PHE A 21 7.442 0.840 2.215 1.00 0.00 N ATOM 290 CA PHE A 21 8.123 0.373 3.410 1.00 0.00 C ATOM 291 C PHE A 21 9.598 0.782 3.394 1.00 0.00 C ATOM 292 O PHE A 21 10.251 0.798 4.436 1.00 0.00 O ATOM 293 CB PHE A 21 8.028 -1.153 3.412 1.00 0.00 C ATOM 294 CG PHE A 21 7.397 -1.735 4.678 1.00 0.00 C ATOM 295 CD1 PHE A 21 6.047 -1.705 4.841 1.00 0.00 C ATOM 296 CD2 PHE A 21 8.186 -2.284 5.641 1.00 0.00 C ATOM 297 CE1 PHE A 21 5.461 -2.246 6.015 1.00 0.00 C ATOM 298 CE2 PHE A 21 7.600 -2.824 6.816 1.00 0.00 C ATOM 299 CZ PHE A 21 6.250 -2.794 6.978 1.00 0.00 C ATOM 0 H PHE A 21 7.205 0.108 1.546 1.00 0.00 H new ATOM 0 HA PHE A 21 7.662 0.809 4.296 1.00 0.00 H new ATOM 0 HB2 PHE A 21 7.445 -1.472 2.548 1.00 0.00 H new ATOM 0 HB3 PHE A 21 9.028 -1.569 3.292 1.00 0.00 H new ATOM 0 HD1 PHE A 21 5.421 -1.269 4.077 1.00 0.00 H new ATOM 0 HD2 PHE A 21 9.258 -2.309 5.512 1.00 0.00 H new ATOM 0 HE1 PHE A 21 4.389 -2.223 6.144 1.00 0.00 H new ATOM 0 HE2 PHE A 21 8.226 -3.259 7.581 1.00 0.00 H new ATOM 0 HZ PHE A 21 5.804 -3.205 7.872 1.00 0.00 H new ATOM 308 N LYS A 22 10.079 1.099 2.202 1.00 0.00 N ATOM 309 CA LYS A 22 11.464 1.505 2.035 1.00 0.00 C ATOM 310 C LYS A 22 11.763 2.677 2.973 1.00 0.00 C ATOM 311 O LYS A 22 12.922 2.955 3.276 1.00 0.00 O ATOM 312 CB LYS A 22 11.764 1.802 0.565 1.00 0.00 C ATOM 313 CG LYS A 22 11.692 3.303 0.283 1.00 0.00 C ATOM 314 CD LYS A 22 10.243 3.754 0.077 1.00 0.00 C ATOM 315 CE LYS A 22 10.054 5.208 0.512 1.00 0.00 C ATOM 316 NZ LYS A 22 9.766 6.066 -0.659 1.00 0.00 N ATOM 0 H LYS A 22 9.533 1.083 1.340 1.00 0.00 H new ATOM 0 HA LYS A 22 12.135 0.692 2.314 1.00 0.00 H new ATOM 0 HB2 LYS A 22 12.755 1.428 0.310 1.00 0.00 H new ATOM 0 HB3 LYS A 22 11.051 1.275 -0.069 1.00 0.00 H new ATOM 0 HG2 LYS A 22 12.134 3.854 1.113 1.00 0.00 H new ATOM 0 HG3 LYS A 22 12.280 3.539 -0.604 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.971 3.647 -0.973 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.573 3.110 0.647 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.236 5.276 1.230 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.952 5.562 1.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.640 7.050 -0.346 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 10.559 6.015 -1.330 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.896 5.737 -1.125 1.00 0.00 H new ATOM 326 N LYS A 23 10.696 3.334 3.407 1.00 0.00 N ATOM 327 CA LYS A 23 10.830 4.469 4.303 1.00 0.00 C ATOM 328 C LYS A 23 10.545 4.017 5.736 1.00 0.00 C ATOM 329 O LYS A 23 11.064 4.599 6.689 1.00 0.00 O ATOM 330 CB LYS A 23 9.944 5.626 3.837 1.00 0.00 C ATOM 331 CG LYS A 23 8.466 5.232 3.865 1.00 0.00 C ATOM 332 CD LYS A 23 7.631 6.287 4.594 1.00 0.00 C ATOM 333 CE LYS A 23 6.157 6.191 4.196 1.00 0.00 C ATOM 334 NZ LYS A 23 5.410 7.371 4.686 1.00 0.00 N ATOM 0 H LYS A 23 9.736 3.101 3.154 1.00 0.00 H new ATOM 0 HA LYS A 23 11.851 4.851 4.285 1.00 0.00 H new ATOM 0 HB2 LYS A 23 10.105 6.493 4.478 1.00 0.00 H new ATOM 0 HB3 LYS A 23 10.226 5.920 2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 23 8.098 5.113 2.846 1.00 0.00 H new ATOM 0 HG3 LYS A 23 8.352 4.267 4.360 1.00 0.00 H new ATOM 0 HD2 LYS A 23 7.730 6.153 5.671 1.00 0.00 H new ATOM 0 HD3 LYS A 23 8.010 7.282 4.360 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.071 6.123 3.112 1.00 0.00 H new ATOM 0 HE3 LYS A 23 5.721 5.281 4.608 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.411 7.290 4.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 5.477 7.419 5.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.816 8.235 4.273 1.00 0.00 H new ATOM 344 N TRP A 24 9.724 2.983 5.846 1.00 0.00 N ATOM 345 CA TRP A 24 9.366 2.447 7.149 1.00 0.00 C ATOM 346 C TRP A 24 10.545 1.616 7.658 1.00 0.00 C ATOM 347 O TRP A 24 11.140 1.941 8.685 1.00 0.00 O ATOM 348 CB TRP A 24 8.062 1.650 7.073 1.00 0.00 C ATOM 349 CG TRP A 24 6.812 2.517 6.907 1.00 0.00 C ATOM 350 CD1 TRP A 24 6.741 3.850 6.790 1.00 0.00 C ATOM 351 CD2 TRP A 24 5.447 2.053 6.841 1.00 0.00 C ATOM 352 NE1 TRP A 24 5.437 4.278 6.656 1.00 0.00 N ATOM 353 CE2 TRP A 24 4.624 3.150 6.689 1.00 0.00 C ATOM 354 CE3 TRP A 24 4.924 0.750 6.910 1.00 0.00 C ATOM 355 CZ2 TRP A 24 3.231 3.056 6.590 1.00 0.00 C ATOM 356 CZ3 TRP A 24 3.530 0.673 6.810 1.00 0.00 C ATOM 357 CH2 TRP A 24 2.688 1.767 6.656 1.00 0.00 C ATOM 0 H TRP A 24 9.296 2.502 5.055 1.00 0.00 H new ATOM 0 HA TRP A 24 9.175 3.252 7.859 1.00 0.00 H new ATOM 0 HB2 TRP A 24 8.122 0.953 6.237 1.00 0.00 H new ATOM 0 HB3 TRP A 24 7.960 1.053 7.979 1.00 0.00 H new ATOM 0 HD1 TRP A 24 7.598 4.507 6.799 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.126 5.244 6.552 1.00 0.00 H new ATOM 0 HE3 TRP A 24 5.549 -0.123 7.031 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 2.609 3.930 6.469 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 3.077 -0.306 6.856 1.00 0.00 H new ATOM 0 HH2 TRP A 24 1.620 1.624 6.588 1.00 0.00 H new ATOM 367 N GLY A 25 10.849 0.560 6.917 1.00 0.00 N ATOM 368 CA GLY A 25 11.946 -0.319 7.283 1.00 0.00 C ATOM 369 C GLY A 25 12.386 -1.170 6.088 1.00 0.00 C ATOM 370 O GLY A 25 12.651 -0.642 5.009 1.00 0.00 O ATOM 0 H GLY A 25 10.355 0.294 6.065 1.00 0.00 H new ATOM 0 HA2 GLY A 25 12.788 0.273 7.642 1.00 0.00 H new ATOM 0 HA3 GLY A 25 11.639 -0.968 8.103 1.00 0.00 H new ATOM 374 N TRP A 26 12.452 -2.472 6.322 1.00 0.00 N ATOM 375 CA TRP A 26 12.857 -3.400 5.280 1.00 0.00 C ATOM 376 C TRP A 26 11.648 -3.652 4.378 1.00 0.00 C ATOM 377 O TRP A 26 11.794 -4.170 3.270 1.00 0.00 O ATOM 378 CB TRP A 26 13.431 -4.684 5.882 1.00 0.00 C ATOM 379 CG TRP A 26 14.753 -4.485 6.628 1.00 0.00 C ATOM 380 CD1 TRP A 26 15.099 -3.474 7.438 1.00 0.00 C ATOM 381 CD2 TRP A 26 15.896 -5.365 6.601 1.00 0.00 C ATOM 382 NE1 TRP A 26 16.377 -3.638 7.932 1.00 0.00 N ATOM 383 CE2 TRP A 26 16.877 -4.823 7.407 1.00 0.00 C ATOM 384 CE3 TRP A 26 16.095 -6.577 5.919 1.00 0.00 C ATOM 385 CZ2 TRP A 26 18.125 -5.426 7.606 1.00 0.00 C ATOM 386 CZ3 TRP A 26 17.347 -7.167 6.127 1.00 0.00 C ATOM 387 CH2 TRP A 26 18.346 -6.635 6.936 1.00 0.00 C ATOM 0 H TRP A 26 12.232 -2.907 7.218 1.00 0.00 H new ATOM 0 HA TRP A 26 13.661 -2.977 4.677 1.00 0.00 H new ATOM 0 HB2 TRP A 26 12.699 -5.110 6.568 1.00 0.00 H new ATOM 0 HB3 TRP A 26 13.582 -5.411 5.084 1.00 0.00 H new ATOM 0 HD1 TRP A 26 14.458 -2.637 7.674 1.00 0.00 H new ATOM 0 HE1 TRP A 26 16.865 -3.005 8.566 1.00 0.00 H new ATOM 0 HE3 TRP A 26 15.341 -7.019 5.284 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 18.877 -4.982 8.242 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 17.552 -8.101 5.624 1.00 0.00 H new ATOM 0 HH2 TRP A 26 19.288 -7.152 7.047 1.00 0.00 H new TER 397 TRP A 26