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 Set 1.1: A 4 SER OG : rot 72:sc= 0.831 USER MOD Set 1.2: A 9 SER OG : rot -179:sc= -1.2 USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 7 THR OG1 : rot 54:sc= 1.19 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 174:sc= -5.4! (180deg=-5.93!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -7.553 5.783 2.668 1.00 0.00 N ATOM 49 CA SER A 4 -7.455 4.382 3.024 1.00 0.00 C ATOM 50 C SER A 4 -7.988 4.169 4.434 1.00 0.00 C ATOM 51 O SER A 4 -7.321 4.508 5.410 1.00 0.00 O ATOM 52 CB SER A 4 -6.000 3.933 2.922 1.00 0.00 C ATOM 53 OG SER A 4 -5.666 3.161 4.054 1.00 0.00 O ATOM 0 HA SER A 4 -8.055 3.785 2.337 1.00 0.00 H new ATOM 0 HB2 SER A 4 -5.851 3.349 2.014 1.00 0.00 H new ATOM 0 HB3 SER A 4 -5.344 4.801 2.854 1.00 0.00 H new ATOM 0 HG SER A 4 -6.106 2.287 3.996 1.00 0.00 H new ATOM 59 N GLN A 5 -9.192 3.603 4.540 1.00 0.00 N ATOM 60 CA GLN A 5 -9.806 3.348 5.827 1.00 0.00 C ATOM 61 C GLN A 5 -10.929 2.332 5.673 1.00 0.00 C ATOM 62 O GLN A 5 -10.704 1.131 5.808 1.00 0.00 O ATOM 63 CB GLN A 5 -10.338 4.657 6.404 1.00 0.00 C ATOM 64 CG GLN A 5 -9.520 5.043 7.633 1.00 0.00 C ATOM 65 CD GLN A 5 -10.285 4.737 8.912 1.00 0.00 C ATOM 66 OE1 GLN A 5 -11.007 5.589 9.425 1.00 0.00 O ATOM 67 NE2 GLN A 5 -10.125 3.515 9.427 1.00 0.00 N ATOM 0 H GLN A 5 -9.756 3.315 3.741 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.064 2.938 6.512 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.282 5.446 5.654 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -11.389 4.547 6.673 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -8.575 4.500 7.631 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.278 6.105 7.595 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -9.514 2.842 8.964 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -10.614 3.255 10.284 1.00 0.00 H new ATOM 76 N GLU A 6 -12.140 2.815 5.387 1.00 0.00 N ATOM 77 CA GLU A 6 -13.286 1.946 5.215 1.00 0.00 C ATOM 78 C GLU A 6 -13.835 2.084 3.801 1.00 0.00 C ATOM 79 O GLU A 6 -15.045 2.169 3.608 1.00 0.00 O ATOM 80 CB GLU A 6 -14.353 2.302 6.246 1.00 0.00 C ATOM 81 CG GLU A 6 -14.851 3.722 5.992 1.00 0.00 C ATOM 82 CD GLU A 6 -16.240 3.924 6.580 1.00 0.00 C ATOM 83 OE1 GLU A 6 -16.353 3.814 7.820 1.00 0.00 O ATOM 84 OE2 GLU A 6 -17.164 4.184 5.779 1.00 0.00 O ATOM 0 H GLU A 6 -12.344 3.808 5.271 1.00 0.00 H new ATOM 0 HA GLU A 6 -12.985 0.909 5.365 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -15.183 1.598 6.185 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -13.942 2.224 7.253 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.158 4.439 6.432 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -14.874 3.917 4.920 1.00 0.00 H new ATOM 91 N THR A 7 -12.940 2.104 2.811 1.00 0.00 N ATOM 92 CA THR A 7 -13.341 2.230 1.425 1.00 0.00 C ATOM 93 C THR A 7 -12.135 2.041 0.516 1.00 0.00 C ATOM 94 O THR A 7 -11.810 0.919 0.135 1.00 0.00 O ATOM 95 CB THR A 7 -13.976 3.599 1.202 1.00 0.00 C ATOM 96 OG1 THR A 7 -15.378 3.489 1.309 1.00 0.00 O ATOM 97 CG2 THR A 7 -13.611 4.110 -0.189 1.00 0.00 C ATOM 0 H THR A 7 -11.932 2.034 2.953 1.00 0.00 H new ATOM 0 HA THR A 7 -14.074 1.460 1.185 1.00 0.00 H new ATOM 0 HB THR A 7 -13.607 4.297 1.953 1.00 0.00 H new ATOM 0 HG1 THR A 7 -15.609 3.075 2.167 1.00 0.00 H new ATOM 0 HG21 THR A 7 -14.065 5.088 -0.348 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.528 4.195 -0.273 1.00 0.00 H new ATOM 0 HG23 THR A 7 -13.980 3.412 -0.941 1.00 0.00 H new ATOM 105 N PHE A 8 -11.469 3.145 0.169 1.00 0.00 N ATOM 106 CA PHE A 8 -10.304 3.095 -0.691 1.00 0.00 C ATOM 107 C PHE A 8 -9.309 2.076 -0.154 1.00 0.00 C ATOM 108 O PHE A 8 -8.422 1.630 -0.878 1.00 0.00 O ATOM 109 CB PHE A 8 -9.671 4.481 -0.769 1.00 0.00 C ATOM 110 CG PHE A 8 -10.047 5.382 0.384 1.00 0.00 C ATOM 111 CD1 PHE A 8 -10.179 4.851 1.673 1.00 0.00 C ATOM 112 CD2 PHE A 8 -10.268 6.746 0.163 1.00 0.00 C ATOM 113 CE1 PHE A 8 -10.530 5.685 2.741 1.00 0.00 C ATOM 114 CE2 PHE A 8 -10.619 7.580 1.231 1.00 0.00 C ATOM 115 CZ PHE A 8 -10.750 7.049 2.520 1.00 0.00 C ATOM 0 H PHE A 8 -11.725 4.083 0.476 1.00 0.00 H new ATOM 0 HA PHE A 8 -10.600 2.789 -1.694 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -8.587 4.375 -0.798 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -9.970 4.956 -1.703 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.010 3.798 1.843 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -10.168 7.155 -0.831 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.631 5.276 3.735 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -10.789 8.633 1.061 1.00 0.00 H new ATOM 0 HZ PHE A 8 -11.021 7.693 3.344 1.00 0.00 H new ATOM 125 N SER A 9 -9.459 1.708 1.121 1.00 0.00 N ATOM 126 CA SER A 9 -8.575 0.744 1.745 1.00 0.00 C ATOM 127 C SER A 9 -8.964 -0.665 1.320 1.00 0.00 C ATOM 128 O SER A 9 -8.136 -1.573 1.343 1.00 0.00 O ATOM 129 CB SER A 9 -8.654 0.892 3.262 1.00 0.00 C ATOM 130 OG SER A 9 -7.504 1.563 3.729 1.00 0.00 O ATOM 0 H SER A 9 -10.189 2.069 1.735 1.00 0.00 H new ATOM 0 HA SER A 9 -7.549 0.927 1.427 1.00 0.00 H new ATOM 0 HB2 SER A 9 -9.550 1.448 3.538 1.00 0.00 H new ATOM 0 HB3 SER A 9 -8.731 -0.089 3.730 1.00 0.00 H new ATOM 0 HG SER A 9 -7.547 1.646 4.705 1.00 0.00 H new ATOM 136 N ASP A 10 -10.227 -0.845 0.930 1.00 0.00 N ATOM 137 CA ASP A 10 -10.718 -2.140 0.502 1.00 0.00 C ATOM 138 C ASP A 10 -10.013 -2.560 -0.780 1.00 0.00 C ATOM 139 O ASP A 10 -9.927 -3.748 -1.082 1.00 0.00 O ATOM 140 CB ASP A 10 -12.228 -2.066 0.290 1.00 0.00 C ATOM 141 CG ASP A 10 -12.859 -3.448 0.388 1.00 0.00 C ATOM 142 OD1 ASP A 10 -12.087 -4.429 0.332 1.00 0.00 O ATOM 143 OD2 ASP A 10 -14.101 -3.496 0.517 1.00 0.00 O ATOM 0 H ASP A 10 -10.925 -0.102 0.905 1.00 0.00 H new ATOM 0 HA ASP A 10 -10.508 -2.885 1.269 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -12.672 -1.406 1.035 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -12.441 -1.633 -0.687 1.00 0.00 H new ATOM 148 N LEU A 11 -9.508 -1.580 -1.534 1.00 0.00 N ATOM 149 CA LEU A 11 -8.815 -1.853 -2.777 1.00 0.00 C ATOM 150 C LEU A 11 -7.338 -2.096 -2.502 1.00 0.00 C ATOM 151 O LEU A 11 -6.955 -3.182 -2.073 1.00 0.00 O ATOM 152 CB LEU A 11 -9.000 -0.676 -3.731 1.00 0.00 C ATOM 153 CG LEU A 11 -9.516 0.532 -2.953 1.00 0.00 C ATOM 154 CD1 LEU A 11 -10.454 0.062 -1.846 1.00 0.00 C ATOM 155 CD2 LEU A 11 -8.337 1.281 -2.338 1.00 0.00 C ATOM 0 H LEU A 11 -9.571 -0.590 -1.297 1.00 0.00 H new ATOM 0 HA LEU A 11 -9.230 -2.748 -3.240 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -8.054 -0.434 -4.215 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -9.703 -0.941 -4.521 1.00 0.00 H new ATOM 0 HG LEU A 11 -10.056 1.196 -3.628 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -10.822 0.925 -1.291 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -11.296 -0.473 -2.285 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -9.915 -0.602 -1.170 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -8.704 2.144 -1.782 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -7.797 0.617 -1.663 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -7.667 1.617 -3.129 1.00 0.00 H new ATOM 167 N TRP A 12 -6.507 -1.081 -2.750 1.00 0.00 N ATOM 168 CA TRP A 12 -5.080 -1.194 -2.526 1.00 0.00 C ATOM 169 C TRP A 12 -4.715 -2.639 -2.220 1.00 0.00 C ATOM 170 O TRP A 12 -3.664 -3.119 -2.638 1.00 0.00 O ATOM 171 CB TRP A 12 -4.674 -0.279 -1.374 1.00 0.00 C ATOM 172 CG TRP A 12 -5.474 0.979 -1.256 1.00 0.00 C ATOM 173 CD1 TRP A 12 -6.003 1.463 -0.111 1.00 0.00 C ATOM 174 CD2 TRP A 12 -5.851 1.926 -2.301 1.00 0.00 C ATOM 175 NE1 TRP A 12 -6.677 2.637 -0.374 1.00 0.00 N ATOM 176 CE2 TRP A 12 -6.615 2.969 -1.712 1.00 0.00 C ATOM 177 CE3 TRP A 12 -5.626 2.010 -3.687 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -7.128 4.037 -2.455 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -6.136 3.077 -4.441 1.00 0.00 C ATOM 180 CH2 TRP A 12 -6.885 4.090 -3.830 1.00 0.00 C ATOM 0 H TRP A 12 -6.807 -0.174 -3.106 1.00 0.00 H new ATOM 0 HA TRP A 12 -4.543 -0.889 -3.424 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -4.759 -0.835 -0.440 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -3.623 -0.014 -1.493 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -5.912 1.001 0.861 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -7.161 3.191 0.333 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -5.051 1.240 -4.179 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -7.705 4.812 -1.972 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -5.949 3.118 -5.504 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -7.273 4.908 -4.419 1.00 0.00 H new ATOM 191 N LYS A 13 -5.589 -3.335 -1.489 1.00 0.00 N ATOM 192 CA LYS A 13 -5.355 -4.720 -1.132 1.00 0.00 C ATOM 193 C LYS A 13 -5.008 -5.523 -2.377 1.00 0.00 C ATOM 194 O LYS A 13 -4.608 -6.681 -2.280 1.00 0.00 O ATOM 195 CB LYS A 13 -6.598 -5.286 -0.452 1.00 0.00 C ATOM 196 CG LYS A 13 -6.242 -6.595 0.247 1.00 0.00 C ATOM 197 CD LYS A 13 -7.390 -7.587 0.086 1.00 0.00 C ATOM 198 CE LYS A 13 -7.759 -8.165 1.449 1.00 0.00 C ATOM 199 NZ LYS A 13 -8.897 -7.442 2.038 1.00 0.00 N ATOM 0 HA LYS A 13 -4.517 -4.784 -0.438 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -6.989 -4.570 0.271 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -7.383 -5.456 -1.189 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -5.327 -7.009 -0.177 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.049 -6.414 1.304 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.254 -7.091 -0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -7.100 -8.388 -0.594 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -8.009 -9.221 1.345 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.900 -8.105 2.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -9.128 -7.854 2.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -8.647 -6.440 2.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -9.721 -7.520 1.409 1.00 0.00 H new ATOM 213 N LEU A 14 -5.163 -4.905 -3.551 1.00 0.00 N ATOM 214 CA LEU A 14 -4.866 -5.563 -4.807 1.00 0.00 C ATOM 215 C LEU A 14 -3.389 -5.404 -5.138 1.00 0.00 C ATOM 216 O LEU A 14 -2.752 -6.342 -5.612 1.00 0.00 O ATOM 217 CB LEU A 14 -5.735 -4.967 -5.911 1.00 0.00 C ATOM 218 CG LEU A 14 -5.750 -3.446 -5.780 1.00 0.00 C ATOM 219 CD1 LEU A 14 -6.489 -3.052 -4.505 1.00 0.00 C ATOM 220 CD2 LEU A 14 -4.316 -2.927 -5.719 1.00 0.00 C ATOM 0 H LEU A 14 -5.495 -3.945 -3.648 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.086 -6.627 -4.724 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.348 -5.255 -6.889 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.750 -5.359 -5.842 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.257 -3.012 -6.642 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -6.500 -1.966 -4.411 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.513 -3.423 -4.549 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.983 -3.485 -3.642 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.326 -1.841 -5.625 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -3.808 -3.361 -4.858 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -3.788 -3.208 -6.630 1.00 0.00 H new ATOM 232 N LEU A 15 -2.845 -4.210 -4.887 1.00 0.00 N ATOM 233 CA LEU A 15 -1.449 -3.934 -5.158 1.00 0.00 C ATOM 234 C LEU A 15 -0.574 -4.980 -4.482 1.00 0.00 C ATOM 235 O LEU A 15 0.502 -5.307 -4.978 1.00 0.00 O ATOM 236 CB LEU A 15 -1.102 -2.534 -4.659 1.00 0.00 C ATOM 237 CG LEU A 15 -1.211 -1.541 -5.812 1.00 0.00 C ATOM 238 CD1 LEU A 15 0.020 -1.662 -6.706 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.464 -1.845 -6.628 1.00 0.00 C ATOM 0 H LEU A 15 -3.360 -3.422 -4.495 1.00 0.00 H new ATOM 0 HA LEU A 15 -1.268 -3.978 -6.232 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -1.776 -2.246 -3.852 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -0.092 -2.522 -4.249 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.273 -0.528 -5.414 1.00 0.00 H new ATOM 0 HD11 LEU A 15 -0.058 -0.953 -7.530 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.915 -1.445 -6.124 1.00 0.00 H new ATOM 0 HD13 LEU A 15 0.083 -2.675 -7.104 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -2.543 -1.136 -7.452 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -2.402 -2.858 -7.026 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.344 -1.759 -5.990 1.00 0.00 H new ATOM 251 N LYS A 16 -1.039 -5.505 -3.346 1.00 0.00 N ATOM 252 CA LYS A 16 -0.298 -6.510 -2.610 1.00 0.00 C ATOM 253 C LYS A 16 0.193 -7.592 -3.562 1.00 0.00 C ATOM 254 O LYS A 16 1.390 -7.859 -3.638 1.00 0.00 O ATOM 255 CB LYS A 16 -1.190 -7.107 -1.526 1.00 0.00 C ATOM 256 CG LYS A 16 -0.852 -8.584 -1.347 1.00 0.00 C ATOM 257 CD LYS A 16 -1.616 -9.411 -2.378 1.00 0.00 C ATOM 258 CE LYS A 16 -3.055 -8.910 -2.466 1.00 0.00 C ATOM 259 NZ LYS A 16 -3.979 -10.013 -2.770 1.00 0.00 N ATOM 0 H LYS A 16 -1.929 -5.244 -2.922 1.00 0.00 H new ATOM 0 HA LYS A 16 0.570 -6.052 -2.136 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.046 -6.573 -0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.239 -6.993 -1.800 1.00 0.00 H new ATOM 0 HG2 LYS A 16 0.221 -8.739 -1.464 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -1.113 -8.908 -0.340 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -1.133 -9.334 -3.352 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -1.603 -10.464 -2.097 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.339 -8.442 -1.524 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -3.131 -8.144 -3.238 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -4.951 -9.647 -2.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.719 -10.442 -3.681 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.921 -10.731 -2.020 1.00 0.00 H new ATOM 273 N LYS A 17 -0.738 -8.216 -4.288 1.00 0.00 N ATOM 274 CA LYS A 17 -0.395 -9.264 -5.229 1.00 0.00 C ATOM 275 C LYS A 17 0.821 -8.850 -6.046 1.00 0.00 C ATOM 276 O LYS A 17 1.523 -9.698 -6.592 1.00 0.00 O ATOM 277 CB LYS A 17 -1.589 -9.540 -6.139 1.00 0.00 C ATOM 278 CG LYS A 17 -1.102 -10.185 -7.433 1.00 0.00 C ATOM 279 CD LYS A 17 -1.425 -11.676 -7.412 1.00 0.00 C ATOM 280 CE LYS A 17 -2.510 -11.977 -8.442 1.00 0.00 C ATOM 281 NZ LYS A 17 -2.610 -13.423 -8.695 1.00 0.00 N ATOM 0 H LYS A 17 -1.735 -8.007 -4.236 1.00 0.00 H new ATOM 0 HA LYS A 17 -0.148 -10.177 -4.687 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.299 -10.197 -5.637 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -2.115 -8.611 -6.358 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.580 -9.711 -8.290 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.028 -10.036 -7.544 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -0.529 -12.256 -7.632 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -1.760 -11.972 -6.418 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -3.469 -11.599 -8.087 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -2.287 -11.456 -9.373 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -3.355 -13.602 -9.399 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -1.701 -13.776 -9.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -2.845 -13.915 -7.809 1.00 0.00 H new ATOM 295 N TRP A 18 1.069 -7.541 -6.129 1.00 0.00 N ATOM 296 CA TRP A 18 2.199 -7.026 -6.877 1.00 0.00 C ATOM 297 C TRP A 18 3.023 -6.098 -5.997 1.00 0.00 C ATOM 298 O TRP A 18 4.132 -5.713 -6.363 1.00 0.00 O ATOM 299 CB TRP A 18 1.695 -6.291 -8.116 1.00 0.00 C ATOM 300 CG TRP A 18 0.399 -5.567 -7.935 1.00 0.00 C ATOM 301 CD1 TRP A 18 0.265 -4.229 -7.804 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.953 -6.112 -7.860 1.00 0.00 C ATOM 303 NE1 TRP A 18 -1.068 -3.911 -7.655 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.865 -5.037 -7.682 1.00 0.00 C ATOM 305 CE3 TRP A 18 -1.502 -7.405 -7.925 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -3.245 -5.233 -7.573 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -2.885 -7.612 -7.817 1.00 0.00 C ATOM 308 CH2 TRP A 18 -3.757 -6.531 -7.642 1.00 0.00 C ATOM 0 H TRP A 18 0.497 -6.824 -5.684 1.00 0.00 H new ATOM 0 HA TRP A 18 2.836 -7.852 -7.194 1.00 0.00 H new ATOM 0 HB2 TRP A 18 2.454 -5.574 -8.429 1.00 0.00 H new ATOM 0 HB3 TRP A 18 1.582 -7.011 -8.927 1.00 0.00 H new ATOM 0 HD1 TRP A 18 1.078 -3.518 -7.814 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -1.421 -2.961 -7.539 1.00 0.00 H new ATOM 0 HE3 TRP A 18 -0.847 -8.253 -8.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.907 -4.391 -7.437 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -3.281 -8.615 -7.869 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -4.821 -6.700 -7.561 1.00 0.00 H new ATOM 319 N LYS A 19 2.479 -5.737 -4.832 1.00 0.00 N ATOM 320 CA LYS A 19 3.166 -4.857 -3.909 1.00 0.00 C ATOM 321 C LYS A 19 3.413 -5.579 -2.592 1.00 0.00 C ATOM 322 O LYS A 19 3.726 -4.949 -1.584 1.00 0.00 O ATOM 323 CB LYS A 19 2.329 -3.601 -3.687 1.00 0.00 C ATOM 324 CG LYS A 19 2.529 -2.643 -4.858 1.00 0.00 C ATOM 325 CD LYS A 19 3.922 -2.027 -4.781 1.00 0.00 C ATOM 326 CE LYS A 19 3.831 -0.639 -4.154 1.00 0.00 C ATOM 327 NZ LYS A 19 4.937 -0.411 -3.212 1.00 0.00 N ATOM 0 H LYS A 19 1.561 -6.047 -4.513 1.00 0.00 H new ATOM 0 HA LYS A 19 4.130 -4.567 -4.327 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.275 -3.865 -3.595 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.619 -3.118 -2.754 1.00 0.00 H new ATOM 0 HG2 LYS A 19 2.407 -3.175 -5.801 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.772 -1.859 -4.834 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.580 -2.663 -4.189 1.00 0.00 H new ATOM 0 HD3 LYS A 19 4.357 -1.959 -5.778 1.00 0.00 H new ATOM 0 HE2 LYS A 19 3.853 0.119 -4.937 1.00 0.00 H new ATOM 0 HE3 LYS A 19 2.879 -0.533 -3.634 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 4.851 0.540 -2.800 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 4.899 -1.122 -2.454 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 5.844 -0.490 -3.715 1.00 0.00 H new ATOM 341 N MET A 20 3.271 -6.907 -2.601 1.00 0.00 N ATOM 342 CA MET A 20 3.478 -7.704 -1.409 1.00 0.00 C ATOM 343 C MET A 20 4.936 -7.625 -0.979 1.00 0.00 C ATOM 344 O MET A 20 5.836 -7.867 -1.780 1.00 0.00 O ATOM 345 CB MET A 20 3.076 -9.150 -1.689 1.00 0.00 C ATOM 346 CG MET A 20 3.845 -9.666 -2.902 1.00 0.00 C ATOM 347 SD MET A 20 4.824 -11.152 -2.574 1.00 0.00 S ATOM 348 CE MET A 20 5.844 -10.532 -1.213 1.00 0.00 C ATOM 0 H MET A 20 3.013 -7.446 -3.428 1.00 0.00 H new ATOM 0 HA MET A 20 2.860 -7.317 -0.598 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.287 -9.772 -0.819 1.00 0.00 H new ATOM 0 HB3 MET A 20 2.003 -9.212 -1.872 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.138 -9.879 -3.704 1.00 0.00 H new ATOM 0 HG3 MET A 20 4.508 -8.879 -3.261 1.00 0.00 H new ATOM 0 HE1 MET A 20 6.442 -11.347 -0.806 1.00 0.00 H new ATOM 0 HE2 MET A 20 6.504 -9.747 -1.581 1.00 0.00 H new ATOM 0 HE3 MET A 20 5.201 -10.128 -0.431 1.00 0.00 H new