USER MOD reduce.3.24.130724 H: found=0, std=0, add=156, rem=0, adj=4 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 NoAdj-H: A 13 LYS H : A 13 LYS N : A 11 LEU O :(H bumps) USER MOD Single : A 4 SER OG : rot 180:sc= 0.00959 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 62:sc= 0.83 USER MOD Single : A 9 SER OG : rot -140:sc= -0.0173 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 MET CE :methyl 164:sc= -2.6! (180deg=-3.42!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -11.417 7.699 -1.220 1.00 0.00 N ATOM 49 CA SER A 4 -10.831 6.412 -0.909 1.00 0.00 C ATOM 50 C SER A 4 -10.617 6.291 0.594 1.00 0.00 C ATOM 51 O SER A 4 -9.689 6.884 1.140 1.00 0.00 O ATOM 52 CB SER A 4 -9.509 6.261 -1.657 1.00 0.00 C ATOM 53 OG SER A 4 -9.537 5.080 -2.427 1.00 0.00 O ATOM 0 HA SER A 4 -11.505 5.616 -1.225 1.00 0.00 H new ATOM 0 HB2 SER A 4 -9.343 7.124 -2.301 1.00 0.00 H new ATOM 0 HB3 SER A 4 -8.680 6.227 -0.950 1.00 0.00 H new ATOM 0 HG SER A 4 -8.689 4.983 -2.909 1.00 0.00 H new ATOM 59 N GLN A 5 -11.478 5.520 1.261 1.00 0.00 N ATOM 60 CA GLN A 5 -11.379 5.326 2.693 1.00 0.00 C ATOM 61 C GLN A 5 -12.621 4.611 3.205 1.00 0.00 C ATOM 62 O GLN A 5 -12.570 3.925 4.224 1.00 0.00 O ATOM 63 CB GLN A 5 -11.214 6.680 3.378 1.00 0.00 C ATOM 64 CG GLN A 5 -12.186 7.683 2.764 1.00 0.00 C ATOM 65 CD GLN A 5 -12.224 8.970 3.576 1.00 0.00 C ATOM 66 OE1 GLN A 5 -11.518 9.926 3.261 1.00 0.00 O ATOM 67 NE2 GLN A 5 -13.050 8.992 4.624 1.00 0.00 N ATOM 0 H GLN A 5 -12.252 5.021 0.822 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.510 4.709 2.921 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -11.402 6.584 4.447 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.189 7.034 3.265 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -11.888 7.904 1.739 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -13.184 7.247 2.719 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -13.616 8.173 4.845 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -13.116 9.828 5.204 1.00 0.00 H new ATOM 76 N GLU A 6 -13.741 4.773 2.496 1.00 0.00 N ATOM 77 CA GLU A 6 -14.986 4.141 2.883 1.00 0.00 C ATOM 78 C GLU A 6 -15.514 3.288 1.738 1.00 0.00 C ATOM 79 O GLU A 6 -16.626 3.503 1.262 1.00 0.00 O ATOM 80 CB GLU A 6 -16.000 5.214 3.270 1.00 0.00 C ATOM 81 CG GLU A 6 -15.598 5.837 4.603 1.00 0.00 C ATOM 82 CD GLU A 6 -16.536 5.394 5.716 1.00 0.00 C ATOM 83 OE1 GLU A 6 -17.755 5.621 5.554 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.018 4.836 6.707 1.00 0.00 O ATOM 0 H GLU A 6 -13.802 5.340 1.650 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.816 3.492 3.742 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -16.046 5.981 2.497 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -16.996 4.778 3.346 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.575 5.551 4.849 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.614 6.924 4.520 1.00 0.00 H new ATOM 91 N THR A 7 -14.712 2.316 1.296 1.00 0.00 N ATOM 92 CA THR A 7 -15.105 1.438 0.213 1.00 0.00 C ATOM 93 C THR A 7 -13.873 0.972 -0.550 1.00 0.00 C ATOM 94 O THR A 7 -13.203 0.029 -0.136 1.00 0.00 O ATOM 95 CB THR A 7 -16.067 2.175 -0.714 1.00 0.00 C ATOM 96 OG1 THR A 7 -17.393 1.956 -0.285 1.00 0.00 O ATOM 97 CG2 THR A 7 -15.901 1.655 -2.139 1.00 0.00 C ATOM 0 H THR A 7 -13.786 2.124 1.679 1.00 0.00 H new ATOM 0 HA THR A 7 -15.609 0.561 0.618 1.00 0.00 H new ATOM 0 HB THR A 7 -15.848 3.243 -0.690 1.00 0.00 H new ATOM 0 HG1 THR A 7 -17.509 2.319 0.618 1.00 0.00 H new ATOM 0 HG21 THR A 7 -16.588 2.182 -2.801 1.00 0.00 H new ATOM 0 HG22 THR A 7 -14.877 1.824 -2.471 1.00 0.00 H new ATOM 0 HG23 THR A 7 -16.119 0.587 -2.164 1.00 0.00 H new ATOM 105 N PHE A 8 -13.575 1.637 -1.669 1.00 0.00 N ATOM 106 CA PHE A 8 -12.427 1.288 -2.481 1.00 0.00 C ATOM 107 C PHE A 8 -11.198 1.129 -1.597 1.00 0.00 C ATOM 108 O PHE A 8 -10.225 0.492 -1.993 1.00 0.00 O ATOM 109 CB PHE A 8 -12.201 2.371 -3.532 1.00 0.00 C ATOM 110 CG PHE A 8 -12.918 3.665 -3.229 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.994 4.130 -1.910 1.00 0.00 C ATOM 112 CD2 PHE A 8 -13.509 4.398 -4.265 1.00 0.00 C ATOM 113 CE1 PHE A 8 -13.660 5.328 -1.628 1.00 0.00 C ATOM 114 CE2 PHE A 8 -14.175 5.596 -3.982 1.00 0.00 C ATOM 115 CZ PHE A 8 -14.250 6.062 -2.664 1.00 0.00 C ATOM 0 H PHE A 8 -14.120 2.421 -2.027 1.00 0.00 H new ATOM 0 HA PHE A 8 -12.610 0.340 -2.988 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.132 2.568 -3.615 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -12.533 2.000 -4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -12.539 3.564 -1.111 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.451 4.039 -5.282 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -13.719 5.686 -0.611 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -14.631 6.161 -4.781 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.763 6.987 -2.446 1.00 0.00 H new ATOM 125 N SER A 9 -11.245 1.711 -0.397 1.00 0.00 N ATOM 126 CA SER A 9 -10.138 1.630 0.535 1.00 0.00 C ATOM 127 C SER A 9 -10.113 0.256 1.189 1.00 0.00 C ATOM 128 O SER A 9 -9.058 -0.216 1.608 1.00 0.00 O ATOM 129 CB SER A 9 -10.277 2.727 1.586 1.00 0.00 C ATOM 130 OG SER A 9 -9.204 2.643 2.497 1.00 0.00 O ATOM 0 H SER A 9 -12.045 2.244 -0.055 1.00 0.00 H new ATOM 0 HA SER A 9 -9.198 1.773 0.002 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.285 3.706 1.107 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.225 2.622 2.113 1.00 0.00 H new ATOM 0 HG SER A 9 -9.532 2.812 3.405 1.00 0.00 H new ATOM 136 N ASP A 10 -11.280 -0.387 1.275 1.00 0.00 N ATOM 137 CA ASP A 10 -11.386 -1.701 1.877 1.00 0.00 C ATOM 138 C ASP A 10 -10.577 -2.705 1.068 1.00 0.00 C ATOM 139 O ASP A 10 -10.144 -3.726 1.597 1.00 0.00 O ATOM 140 CB ASP A 10 -12.854 -2.114 1.939 1.00 0.00 C ATOM 141 CG ASP A 10 -13.075 -3.180 3.003 1.00 0.00 C ATOM 142 OD1 ASP A 10 -12.671 -2.921 4.157 1.00 0.00 O ATOM 143 OD2 ASP A 10 -13.642 -4.233 2.642 1.00 0.00 O ATOM 0 H ASP A 10 -12.163 -0.010 0.931 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.986 -1.675 2.891 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -13.472 -1.243 2.158 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.170 -2.493 0.967 1.00 0.00 H new ATOM 148 N LEU A 11 -10.374 -2.412 -0.219 1.00 0.00 N ATOM 149 CA LEU A 11 -9.619 -3.288 -1.093 1.00 0.00 C ATOM 150 C LEU A 11 -8.135 -2.965 -0.992 1.00 0.00 C ATOM 151 O LEU A 11 -7.474 -3.368 -0.037 1.00 0.00 O ATOM 152 CB LEU A 11 -10.112 -3.122 -2.528 1.00 0.00 C ATOM 153 CG LEU A 11 -10.962 -1.859 -2.630 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.725 -1.652 -1.325 1.00 0.00 C ATOM 155 CD2 LEU A 11 -10.058 -0.657 -2.888 1.00 0.00 C ATOM 0 H LEU A 11 -10.727 -1.569 -0.672 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.766 -4.325 -0.790 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.264 -3.059 -3.210 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -10.697 -3.992 -2.826 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.671 -1.963 -3.452 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.332 -0.750 -1.398 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.371 -2.510 -1.141 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.017 -1.548 -0.502 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.665 0.246 -2.961 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.349 -0.552 -2.067 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.514 -0.805 -3.821 1.00 0.00 H new ATOM 167 N TRP A 12 -7.612 -2.236 -1.980 1.00 0.00 N ATOM 168 CA TRP A 12 -6.211 -1.864 -1.992 1.00 0.00 C ATOM 169 C TRP A 12 -5.466 -2.615 -0.897 1.00 0.00 C ATOM 170 O TRP A 12 -4.319 -3.013 -1.084 1.00 0.00 O ATOM 171 CB TRP A 12 -6.085 -0.356 -1.795 1.00 0.00 C ATOM 172 CG TRP A 12 -7.206 0.450 -2.368 1.00 0.00 C ATOM 173 CD1 TRP A 12 -7.848 1.455 -1.734 1.00 0.00 C ATOM 174 CD2 TRP A 12 -7.836 0.340 -3.681 1.00 0.00 C ATOM 175 NE1 TRP A 12 -8.825 1.971 -2.559 1.00 0.00 N ATOM 176 CE2 TRP A 12 -8.862 1.319 -3.774 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.646 -0.487 -4.803 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -9.655 1.471 -4.915 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -8.436 -0.343 -5.952 1.00 0.00 C ATOM 180 CH2 TRP A 12 -9.439 0.632 -6.012 1.00 0.00 C ATOM 0 H TRP A 12 -8.145 -1.895 -2.780 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.769 -2.131 -2.952 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.017 -0.148 -0.727 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.150 -0.022 -2.245 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.630 1.801 -0.735 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -9.444 2.740 -2.302 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.878 -1.246 -4.779 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -10.425 2.227 -4.949 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -8.269 -0.991 -6.800 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -10.043 0.735 -6.901 1.00 0.00 H new ATOM 191 N LYS A 13 -6.123 -2.807 0.249 1.00 0.00 N ATOM 192 CA LYS A 13 -5.520 -3.508 1.365 1.00 0.00 C ATOM 193 C LYS A 13 -4.955 -4.841 0.896 1.00 0.00 C ATOM 194 O LYS A 13 -4.241 -5.512 1.638 1.00 0.00 O ATOM 195 CB LYS A 13 -6.565 -3.719 2.457 1.00 0.00 C ATOM 196 CG LYS A 13 -6.048 -4.739 3.467 1.00 0.00 C ATOM 197 CD LYS A 13 -6.659 -4.456 4.836 1.00 0.00 C ATOM 198 CE LYS A 13 -8.107 -4.939 4.856 1.00 0.00 C ATOM 199 NZ LYS A 13 -9.008 -3.882 5.341 1.00 0.00 N ATOM 0 HA LYS A 13 -4.702 -2.913 1.772 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.780 -2.774 2.956 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.500 -4.068 2.018 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -6.305 -5.748 3.144 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.961 -4.690 3.525 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -6.085 -4.960 5.614 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -6.617 -3.388 5.051 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.406 -5.245 3.854 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.193 -5.817 5.496 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.986 -4.235 5.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.734 -3.608 6.306 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -8.941 -3.054 4.715 1.00 0.00 H new ATOM 213 N LEU A 14 -5.277 -5.225 -0.342 1.00 0.00 N ATOM 214 CA LEU A 14 -4.802 -6.473 -0.904 1.00 0.00 C ATOM 215 C LEU A 14 -3.416 -6.277 -1.500 1.00 0.00 C ATOM 216 O LEU A 14 -2.568 -7.162 -1.412 1.00 0.00 O ATOM 217 CB LEU A 14 -5.784 -6.958 -1.967 1.00 0.00 C ATOM 218 CG LEU A 14 -6.216 -5.780 -2.835 1.00 0.00 C ATOM 219 CD1 LEU A 14 -7.337 -5.017 -2.135 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.028 -4.849 -3.057 1.00 0.00 C ATOM 0 H LEU A 14 -5.868 -4.680 -0.970 1.00 0.00 H new ATOM 0 HA LEU A 14 -4.734 -7.227 -0.119 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.318 -7.727 -2.584 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.654 -7.413 -1.493 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.573 -6.149 -3.797 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -7.646 -4.175 -2.755 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -8.186 -5.682 -1.976 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.981 -4.648 -1.173 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.336 -4.007 -3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.670 -4.480 -2.096 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.227 -5.394 -3.557 1.00 0.00 H new ATOM 232 N LEU A 15 -3.186 -5.111 -2.109 1.00 0.00 N ATOM 233 CA LEU A 15 -1.906 -4.804 -2.716 1.00 0.00 C ATOM 234 C LEU A 15 -0.795 -4.969 -1.689 1.00 0.00 C ATOM 235 O LEU A 15 0.344 -5.264 -2.045 1.00 0.00 O ATOM 236 CB LEU A 15 -1.931 -3.379 -3.261 1.00 0.00 C ATOM 237 CG LEU A 15 -2.280 -3.409 -4.746 1.00 0.00 C ATOM 238 CD1 LEU A 15 -1.066 -3.872 -5.546 1.00 0.00 C ATOM 239 CD2 LEU A 15 -3.440 -4.374 -4.977 1.00 0.00 C ATOM 0 H LEU A 15 -3.879 -4.367 -2.190 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.716 -5.491 -3.541 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.663 -2.783 -2.716 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.961 -2.905 -3.114 1.00 0.00 H new ATOM 0 HG LEU A 15 -2.569 -2.409 -5.071 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -1.316 -3.893 -6.607 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.238 -3.183 -5.382 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.776 -4.871 -5.221 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -3.690 -4.396 -6.038 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -3.152 -5.374 -4.652 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -4.308 -4.043 -4.407 1.00 0.00 H new ATOM 251 N LYS A 16 -1.128 -4.778 -0.410 1.00 0.00 N ATOM 252 CA LYS A 16 -0.158 -4.906 0.658 1.00 0.00 C ATOM 253 C LYS A 16 0.594 -6.223 0.520 1.00 0.00 C ATOM 254 O LYS A 16 1.820 -6.235 0.439 1.00 0.00 O ATOM 255 CB LYS A 16 -0.873 -4.831 2.005 1.00 0.00 C ATOM 256 CG LYS A 16 -0.187 -5.766 2.997 1.00 0.00 C ATOM 257 CD LYS A 16 -0.743 -7.178 2.835 1.00 0.00 C ATOM 258 CE LYS A 16 -2.258 -7.112 2.664 1.00 0.00 C ATOM 259 NZ LYS A 16 -2.904 -8.314 3.214 1.00 0.00 N ATOM 0 H LYS A 16 -2.068 -4.534 -0.098 1.00 0.00 H new ATOM 0 HA LYS A 16 0.564 -4.091 0.597 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -0.856 -3.808 2.381 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -1.920 -5.111 1.889 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.890 -5.766 2.828 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.349 -5.415 4.016 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -0.289 -7.662 1.970 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -0.491 -7.782 3.707 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -2.646 -6.225 3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -2.504 -7.014 1.607 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.934 -8.244 3.085 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.549 -9.157 2.718 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.686 -8.392 4.228 1.00 0.00 H new ATOM 273 N LYS A 17 -0.146 -7.334 0.494 1.00 0.00 N ATOM 274 CA LYS A 17 0.454 -8.647 0.366 1.00 0.00 C ATOM 275 C LYS A 17 1.508 -8.630 -0.733 1.00 0.00 C ATOM 276 O LYS A 17 2.395 -9.480 -0.758 1.00 0.00 O ATOM 277 CB LYS A 17 -0.632 -9.674 0.056 1.00 0.00 C ATOM 278 CG LYS A 17 -0.005 -10.887 -0.625 1.00 0.00 C ATOM 279 CD LYS A 17 0.083 -12.041 0.369 1.00 0.00 C ATOM 280 CE LYS A 17 1.484 -12.088 0.972 1.00 0.00 C ATOM 281 NZ LYS A 17 1.960 -13.474 1.095 1.00 0.00 N ATOM 0 H LYS A 17 -1.164 -7.341 0.561 1.00 0.00 H new ATOM 0 HA LYS A 17 0.939 -8.921 1.303 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -1.133 -9.978 0.975 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.391 -9.233 -0.590 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -0.602 -11.181 -1.488 1.00 0.00 H new ATOM 0 HG3 LYS A 17 0.989 -10.636 -0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.659 -11.914 1.157 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -0.141 -12.983 -0.131 1.00 0.00 H new ATOM 0 HE2 LYS A 17 2.172 -11.518 0.347 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.477 -11.614 1.953 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.915 -13.478 1.508 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 1.315 -14.009 1.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 1.988 -13.916 0.154 1.00 0.00 H new ATOM 295 N TRP A 18 1.409 -7.658 -1.643 1.00 0.00 N ATOM 296 CA TRP A 18 2.355 -7.538 -2.734 1.00 0.00 C ATOM 297 C TRP A 18 2.901 -6.119 -2.793 1.00 0.00 C ATOM 298 O TRP A 18 3.842 -5.843 -3.534 1.00 0.00 O ATOM 299 CB TRP A 18 1.667 -7.908 -4.045 1.00 0.00 C ATOM 300 CG TRP A 18 0.230 -7.505 -4.137 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.242 -6.456 -4.845 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.937 -8.123 -3.513 1.00 0.00 C ATOM 303 NE1 TRP A 18 -1.611 -6.382 -4.703 1.00 0.00 N ATOM 304 CE2 TRP A 18 -2.093 -7.388 -3.890 1.00 0.00 C ATOM 305 CE3 TRP A 18 -1.136 -9.228 -2.667 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -3.376 -7.729 -3.453 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -2.419 -9.579 -2.223 1.00 0.00 C ATOM 308 CH2 TRP A 18 -3.538 -8.834 -2.613 1.00 0.00 C ATOM 0 H TRP A 18 0.679 -6.946 -1.638 1.00 0.00 H new ATOM 0 HA TRP A 18 3.190 -8.219 -2.571 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.212 -7.446 -4.868 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.736 -8.987 -4.183 1.00 0.00 H new ATOM 0 HD1 TRP A 18 0.361 -5.779 -5.432 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.195 -5.672 -5.144 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.286 -9.817 -2.354 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -4.231 -7.146 -3.761 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -2.545 -10.433 -1.574 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.522 -9.112 -2.266 1.00 0.00 H new ATOM 319 N LYS A 19 2.307 -5.216 -2.009 1.00 0.00 N ATOM 320 CA LYS A 19 2.737 -3.833 -1.977 1.00 0.00 C ATOM 321 C LYS A 19 3.301 -3.497 -0.603 1.00 0.00 C ATOM 322 O LYS A 19 3.666 -2.353 -0.342 1.00 0.00 O ATOM 323 CB LYS A 19 1.556 -2.926 -2.312 1.00 0.00 C ATOM 324 CG LYS A 19 2.073 -1.594 -2.846 1.00 0.00 C ATOM 325 CD LYS A 19 1.122 -0.475 -2.432 1.00 0.00 C ATOM 326 CE LYS A 19 0.955 0.505 -3.589 1.00 0.00 C ATOM 327 NZ LYS A 19 -0.089 1.499 -3.293 1.00 0.00 N ATOM 0 H LYS A 19 1.525 -5.428 -1.389 1.00 0.00 H new ATOM 0 HA LYS A 19 3.522 -3.676 -2.717 1.00 0.00 H new ATOM 0 HB2 LYS A 19 0.916 -3.404 -3.054 1.00 0.00 H new ATOM 0 HB3 LYS A 19 0.946 -2.762 -1.423 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.073 -1.398 -2.458 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.155 -1.633 -3.932 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.154 -0.891 -2.151 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.512 0.043 -1.556 1.00 0.00 H new ATOM 0 HE2 LYS A 19 1.901 1.012 -3.780 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.696 -0.040 -4.497 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -0.183 2.154 -4.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.995 1.014 -3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.172 2.033 -2.440 1.00 0.00 H new ATOM 341 N MET A 20 3.372 -4.499 0.276 1.00 0.00 N ATOM 342 CA MET A 20 3.889 -4.303 1.616 1.00 0.00 C ATOM 343 C MET A 20 5.149 -3.450 1.565 1.00 0.00 C ATOM 344 O MET A 20 6.010 -3.660 0.714 1.00 0.00 O ATOM 345 CB MET A 20 4.181 -5.659 2.251 1.00 0.00 C ATOM 346 CG MET A 20 4.388 -5.484 3.752 1.00 0.00 C ATOM 347 SD MET A 20 5.886 -6.278 4.386 1.00 0.00 S ATOM 348 CE MET A 20 7.016 -5.891 3.025 1.00 0.00 C ATOM 0 H MET A 20 3.075 -5.454 0.075 1.00 0.00 H new ATOM 0 HA MET A 20 3.147 -3.784 2.223 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.355 -6.345 2.065 1.00 0.00 H new ATOM 0 HB3 MET A 20 5.070 -6.100 1.800 1.00 0.00 H new ATOM 0 HG2 MET A 20 4.429 -4.419 3.981 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.524 -5.890 4.277 1.00 0.00 H new ATOM 0 HE1 MET A 20 8.045 -6.045 3.351 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.802 -6.543 2.178 1.00 0.00 H new ATOM 0 HE3 MET A 20 6.882 -4.852 2.725 1.00 0.00 H new