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 98:sc= 0.958 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 5 GLN : amide:sc= -0.413 K(o=-0.41,f=-3.7!) USER MOD Single : A 7 THR OG1 : rot 45:sc= 1.03 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 -141:sc= -1.49 (180deg=-3.26!) USER MOD ----------------------------------------------------------------- ATOM 48 N SER A 4 -9.434 6.371 -1.900 1.00 0.00 N ATOM 49 CA SER A 4 -9.307 5.428 -0.807 1.00 0.00 C ATOM 50 C SER A 4 -9.896 6.026 0.463 1.00 0.00 C ATOM 51 O SER A 4 -9.314 6.934 1.052 1.00 0.00 O ATOM 52 CB SER A 4 -7.836 5.077 -0.607 1.00 0.00 C ATOM 53 OG SER A 4 -7.708 3.688 -0.397 1.00 0.00 O ATOM 0 HA SER A 4 -9.856 4.516 -1.044 1.00 0.00 H new ATOM 0 HB2 SER A 4 -7.257 5.378 -1.480 1.00 0.00 H new ATOM 0 HB3 SER A 4 -7.434 5.623 0.246 1.00 0.00 H new ATOM 0 HG SER A 4 -7.467 3.251 -1.240 1.00 0.00 H new ATOM 59 N GLN A 5 -11.055 5.514 0.883 1.00 0.00 N ATOM 60 CA GLN A 5 -11.716 6.000 2.079 1.00 0.00 C ATOM 61 C GLN A 5 -12.708 4.960 2.579 1.00 0.00 C ATOM 62 O GLN A 5 -12.342 4.064 3.337 1.00 0.00 O ATOM 63 CB GLN A 5 -12.423 7.316 1.768 1.00 0.00 C ATOM 64 CG GLN A 5 -11.598 8.479 2.312 1.00 0.00 C ATOM 65 CD GLN A 5 -12.287 9.121 3.507 1.00 0.00 C ATOM 66 OE1 GLN A 5 -13.421 8.776 3.831 1.00 0.00 O ATOM 67 NE2 GLN A 5 -11.599 10.059 4.162 1.00 0.00 N ATOM 0 H GLN A 5 -11.550 4.761 0.405 1.00 0.00 H new ATOM 0 HA GLN A 5 -10.978 6.175 2.862 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -12.557 7.424 0.692 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -13.417 7.321 2.215 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -10.610 8.124 2.604 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.450 9.223 1.529 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -10.660 10.311 3.854 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -12.013 10.524 4.970 1.00 0.00 H new ATOM 76 N GLU A 6 -13.968 5.080 2.154 1.00 0.00 N ATOM 77 CA GLU A 6 -15.002 4.149 2.561 1.00 0.00 C ATOM 78 C GLU A 6 -15.520 3.386 1.350 1.00 0.00 C ATOM 79 O GLU A 6 -16.725 3.205 1.196 1.00 0.00 O ATOM 80 CB GLU A 6 -16.133 4.914 3.242 1.00 0.00 C ATOM 81 CG GLU A 6 -15.804 5.097 4.721 1.00 0.00 C ATOM 82 CD GLU A 6 -16.941 4.590 5.597 1.00 0.00 C ATOM 83 OE1 GLU A 6 -18.091 4.996 5.326 1.00 0.00 O ATOM 84 OE2 GLU A 6 -16.638 3.805 6.521 1.00 0.00 O ATOM 0 H GLU A 6 -14.289 5.818 1.527 1.00 0.00 H new ATOM 0 HA GLU A 6 -14.589 3.429 3.267 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -16.268 5.885 2.766 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -17.072 4.371 3.132 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -14.886 4.561 4.963 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -15.621 6.151 4.929 1.00 0.00 H new ATOM 91 N THR A 7 -14.604 2.938 0.488 1.00 0.00 N ATOM 92 CA THR A 7 -14.975 2.198 -0.701 1.00 0.00 C ATOM 93 C THR A 7 -13.741 1.560 -1.322 1.00 0.00 C ATOM 94 O THR A 7 -13.350 0.458 -0.941 1.00 0.00 O ATOM 95 CB THR A 7 -15.655 3.138 -1.693 1.00 0.00 C ATOM 96 OG1 THR A 7 -17.052 3.078 -1.516 1.00 0.00 O ATOM 97 CG2 THR A 7 -15.304 2.714 -3.117 1.00 0.00 C ATOM 0 H THR A 7 -13.600 3.080 0.600 1.00 0.00 H new ATOM 0 HA THR A 7 -15.673 1.404 -0.435 1.00 0.00 H new ATOM 0 HB THR A 7 -15.311 4.158 -1.522 1.00 0.00 H new ATOM 0 HG1 THR A 7 -17.262 3.105 -0.559 1.00 0.00 H new ATOM 0 HG21 THR A 7 -15.789 3.385 -3.826 1.00 0.00 H new ATOM 0 HG22 THR A 7 -14.224 2.760 -3.255 1.00 0.00 H new ATOM 0 HG23 THR A 7 -15.648 1.694 -3.288 1.00 0.00 H new ATOM 105 N PHE A 8 -13.126 2.256 -2.281 1.00 0.00 N ATOM 106 CA PHE A 8 -11.941 1.754 -2.947 1.00 0.00 C ATOM 107 C PHE A 8 -10.916 1.310 -1.912 1.00 0.00 C ATOM 108 O PHE A 8 -10.003 0.550 -2.227 1.00 0.00 O ATOM 109 CB PHE A 8 -11.365 2.844 -3.846 1.00 0.00 C ATOM 110 CG PHE A 8 -11.844 4.232 -3.494 1.00 0.00 C ATOM 111 CD1 PHE A 8 -12.001 4.598 -2.152 1.00 0.00 C ATOM 112 CD2 PHE A 8 -12.133 5.152 -4.509 1.00 0.00 C ATOM 113 CE1 PHE A 8 -12.447 5.884 -1.825 1.00 0.00 C ATOM 114 CE2 PHE A 8 -12.579 6.438 -4.182 1.00 0.00 C ATOM 115 CZ PHE A 8 -12.736 6.804 -2.840 1.00 0.00 C ATOM 0 H PHE A 8 -13.437 3.171 -2.608 1.00 0.00 H new ATOM 0 HA PHE A 8 -12.202 0.893 -3.563 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -10.277 2.817 -3.784 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.631 2.628 -4.881 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -11.778 3.888 -1.369 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -12.012 4.870 -5.544 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.568 6.166 -0.790 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -12.802 7.148 -4.965 1.00 0.00 H new ATOM 0 HZ PHE A 8 -13.080 7.796 -2.588 1.00 0.00 H new ATOM 125 N SER A 9 -11.070 1.786 -0.675 1.00 0.00 N ATOM 126 CA SER A 9 -10.159 1.435 0.397 1.00 0.00 C ATOM 127 C SER A 9 -10.476 0.036 0.906 1.00 0.00 C ATOM 128 O SER A 9 -9.604 -0.644 1.442 1.00 0.00 O ATOM 129 CB SER A 9 -10.279 2.460 1.521 1.00 0.00 C ATOM 130 OG SER A 9 -9.222 2.278 2.436 1.00 0.00 O ATOM 0 H SER A 9 -11.822 2.417 -0.398 1.00 0.00 H new ATOM 0 HA SER A 9 -9.134 1.441 0.026 1.00 0.00 H new ATOM 0 HB2 SER A 9 -10.250 3.470 1.112 1.00 0.00 H new ATOM 0 HB3 SER A 9 -11.237 2.349 2.029 1.00 0.00 H new ATOM 0 HG SER A 9 -9.297 2.937 3.158 1.00 0.00 H new ATOM 136 N ASP A 10 -11.729 -0.393 0.737 1.00 0.00 N ATOM 137 CA ASP A 10 -12.154 -1.706 1.179 1.00 0.00 C ATOM 138 C ASP A 10 -11.402 -2.778 0.405 1.00 0.00 C ATOM 139 O ASP A 10 -11.249 -3.900 0.883 1.00 0.00 O ATOM 140 CB ASP A 10 -13.660 -1.847 0.977 1.00 0.00 C ATOM 141 CG ASP A 10 -14.257 -2.810 1.993 1.00 0.00 C ATOM 142 OD1 ASP A 10 -13.830 -2.734 3.166 1.00 0.00 O ATOM 143 OD2 ASP A 10 -15.129 -3.603 1.579 1.00 0.00 O ATOM 0 H ASP A 10 -12.464 0.159 0.294 1.00 0.00 H new ATOM 0 HA ASP A 10 -11.931 -1.828 2.239 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -14.136 -0.871 1.071 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -13.864 -2.205 -0.032 1.00 0.00 H new ATOM 148 N LEU A 11 -10.933 -2.432 -0.797 1.00 0.00 N ATOM 149 CA LEU A 11 -10.201 -3.365 -1.630 1.00 0.00 C ATOM 150 C LEU A 11 -8.721 -3.321 -1.277 1.00 0.00 C ATOM 151 O LEU A 11 -8.303 -3.895 -0.273 1.00 0.00 O ATOM 152 CB LEU A 11 -10.416 -3.011 -3.099 1.00 0.00 C ATOM 153 CG LEU A 11 -11.006 -1.607 -3.202 1.00 0.00 C ATOM 154 CD1 LEU A 11 -11.939 -1.359 -2.021 1.00 0.00 C ATOM 155 CD2 LEU A 11 -9.878 -0.579 -3.185 1.00 0.00 C ATOM 0 H LEU A 11 -11.053 -1.506 -1.208 1.00 0.00 H new ATOM 0 HA LEU A 11 -10.566 -4.377 -1.456 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -9.470 -3.060 -3.638 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -11.086 -3.734 -3.564 1.00 0.00 H new ATOM 0 HG LEU A 11 -11.567 -1.516 -4.132 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -12.360 -0.356 -2.094 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -12.745 -2.093 -2.033 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -11.380 -1.450 -1.090 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -10.299 0.424 -3.259 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -9.317 -0.670 -2.255 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -9.212 -0.756 -4.029 1.00 0.00 H new ATOM 167 N TRP A 12 -7.927 -2.639 -2.105 1.00 0.00 N ATOM 168 CA TRP A 12 -6.501 -2.525 -1.871 1.00 0.00 C ATOM 169 C TRP A 12 -6.079 -3.482 -0.766 1.00 0.00 C ATOM 170 O TRP A 12 -4.995 -4.058 -0.820 1.00 0.00 O ATOM 171 CB TRP A 12 -6.160 -1.085 -1.499 1.00 0.00 C ATOM 172 CG TRP A 12 -7.017 -0.047 -2.150 1.00 0.00 C ATOM 173 CD1 TRP A 12 -7.577 1.009 -1.521 1.00 0.00 C ATOM 174 CD2 TRP A 12 -7.426 0.058 -3.548 1.00 0.00 C ATOM 175 NE1 TRP A 12 -8.300 1.756 -2.427 1.00 0.00 N ATOM 176 CE2 TRP A 12 -8.241 1.213 -3.695 1.00 0.00 C ATOM 177 CE3 TRP A 12 -7.192 -0.704 -4.706 1.00 0.00 C ATOM 178 CZ2 TRP A 12 -8.794 1.592 -4.921 1.00 0.00 C ATOM 179 CZ3 TRP A 12 -7.742 -0.333 -5.942 1.00 0.00 C ATOM 180 CH2 TRP A 12 -8.541 0.811 -6.053 1.00 0.00 C ATOM 0 H TRP A 12 -8.256 -2.159 -2.943 1.00 0.00 H new ATOM 0 HA TRP A 12 -5.959 -2.790 -2.779 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -6.240 -0.976 -0.417 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -5.120 -0.894 -1.762 1.00 0.00 H new ATOM 0 HD1 TRP A 12 -7.474 1.234 -0.470 1.00 0.00 H new ATOM 0 HE1 TRP A 12 -8.814 2.604 -2.190 1.00 0.00 H new ATOM 0 HE3 TRP A 12 -6.578 -1.590 -4.643 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 -9.409 2.477 -4.993 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 -7.547 -0.936 -6.817 1.00 0.00 H new ATOM 0 HH2 TRP A 12 -8.960 1.089 -7.009 1.00 0.00 H new ATOM 191 N LYS A 13 -6.941 -3.652 0.240 1.00 0.00 N ATOM 192 CA LYS A 13 -6.653 -4.537 1.351 1.00 0.00 C ATOM 193 C LYS A 13 -6.325 -5.929 0.832 1.00 0.00 C ATOM 194 O LYS A 13 -6.113 -6.852 1.615 1.00 0.00 O ATOM 195 CB LYS A 13 -7.855 -4.580 2.290 1.00 0.00 C ATOM 196 CG LYS A 13 -7.595 -5.593 3.401 1.00 0.00 C ATOM 197 CD LYS A 13 -8.531 -5.314 4.574 1.00 0.00 C ATOM 198 CE LYS A 13 -9.064 -6.633 5.125 1.00 0.00 C ATOM 199 NZ LYS A 13 -9.757 -6.428 6.406 1.00 0.00 N ATOM 0 HA LYS A 13 -5.790 -4.165 1.902 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -8.032 -3.593 2.717 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -8.753 -4.854 1.736 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -7.753 -6.605 3.029 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -6.557 -5.532 3.728 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -8.000 -4.769 5.355 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -9.358 -4.682 4.251 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -9.748 -7.082 4.405 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -8.240 -7.334 5.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -10.110 -7.340 6.760 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -9.095 -6.021 7.098 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -10.557 -5.777 6.268 1.00 0.00 H new ATOM 213 N LEU A 14 -6.283 -6.079 -0.495 1.00 0.00 N ATOM 214 CA LEU A 14 -5.981 -7.355 -1.111 1.00 0.00 C ATOM 215 C LEU A 14 -4.559 -7.343 -1.654 1.00 0.00 C ATOM 216 O LEU A 14 -3.932 -8.393 -1.781 1.00 0.00 O ATOM 217 CB LEU A 14 -6.983 -7.629 -2.229 1.00 0.00 C ATOM 218 CG LEU A 14 -7.085 -6.404 -3.132 1.00 0.00 C ATOM 219 CD1 LEU A 14 -8.046 -5.393 -2.512 1.00 0.00 C ATOM 220 CD2 LEU A 14 -5.706 -5.768 -3.284 1.00 0.00 C ATOM 0 H LEU A 14 -6.457 -5.323 -1.158 1.00 0.00 H new ATOM 0 HA LEU A 14 -6.058 -8.149 -0.368 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -6.668 -8.497 -2.809 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -7.960 -7.865 -1.807 1.00 0.00 H new ATOM 0 HG LEU A 14 -7.457 -6.705 -4.112 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -8.119 -4.517 -3.157 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -9.031 -5.847 -2.403 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -7.675 -5.092 -1.532 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -5.778 -4.892 -3.929 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -5.334 -5.467 -2.305 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -5.019 -6.489 -3.727 1.00 0.00 H new ATOM 232 N LEU A 15 -4.050 -6.151 -1.973 1.00 0.00 N ATOM 233 CA LEU A 15 -2.707 -6.008 -2.498 1.00 0.00 C ATOM 234 C LEU A 15 -1.748 -5.641 -1.374 1.00 0.00 C ATOM 235 O LEU A 15 -0.535 -5.622 -1.571 1.00 0.00 O ATOM 236 CB LEU A 15 -2.698 -4.938 -3.587 1.00 0.00 C ATOM 237 CG LEU A 15 -1.807 -3.778 -3.152 1.00 0.00 C ATOM 238 CD1 LEU A 15 -0.343 -4.159 -3.353 1.00 0.00 C ATOM 239 CD2 LEU A 15 -2.132 -2.546 -3.991 1.00 0.00 C ATOM 0 H LEU A 15 -4.557 -5.272 -1.873 1.00 0.00 H new ATOM 0 HA LEU A 15 -2.381 -6.953 -2.932 1.00 0.00 H new ATOM 0 HB2 LEU A 15 -2.333 -5.360 -4.523 1.00 0.00 H new ATOM 0 HB3 LEU A 15 -3.712 -4.583 -3.771 1.00 0.00 H new ATOM 0 HG LEU A 15 -1.984 -3.558 -2.099 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.294 -3.331 -3.043 1.00 0.00 H new ATOM 0 HD12 LEU A 15 -0.111 -5.040 -2.754 1.00 0.00 H new ATOM 0 HD13 LEU A 15 -0.165 -4.379 -4.406 1.00 0.00 H new ATOM 0 HD21 LEU A 15 -1.496 -1.717 -3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 15 -1.955 -2.766 -5.044 1.00 0.00 H new ATOM 0 HD23 LEU A 15 -3.178 -2.274 -3.848 1.00 0.00 H new ATOM 251 N LYS A 16 -2.296 -5.349 -0.192 1.00 0.00 N ATOM 252 CA LYS A 16 -1.488 -4.985 0.954 1.00 0.00 C ATOM 253 C LYS A 16 -0.170 -5.746 0.922 1.00 0.00 C ATOM 254 O LYS A 16 0.898 -5.141 0.865 1.00 0.00 O ATOM 255 CB LYS A 16 -2.257 -5.291 2.236 1.00 0.00 C ATOM 256 CG LYS A 16 -3.636 -5.840 1.882 1.00 0.00 C ATOM 257 CD LYS A 16 -3.487 -7.219 1.246 1.00 0.00 C ATOM 258 CE LYS A 16 -3.902 -8.290 2.251 1.00 0.00 C ATOM 259 NZ LYS A 16 -2.725 -8.943 2.844 1.00 0.00 N ATOM 0 H LYS A 16 -3.300 -5.360 -0.012 1.00 0.00 H new ATOM 0 HA LYS A 16 -1.268 -3.918 0.923 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.709 -6.016 2.838 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.357 -4.388 2.838 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -4.254 -5.906 2.778 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -4.143 -5.163 1.194 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -4.104 -7.287 0.350 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.455 -7.378 0.934 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -4.507 -7.840 3.038 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -4.525 -9.035 1.757 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.035 -9.667 3.524 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -2.162 -9.391 2.093 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -2.145 -8.233 3.335 1.00 0.00 H new ATOM 273 N LYS A 17 -0.248 -7.078 0.958 1.00 0.00 N ATOM 274 CA LYS A 17 0.937 -7.913 0.933 1.00 0.00 C ATOM 275 C LYS A 17 1.919 -7.386 -0.104 1.00 0.00 C ATOM 276 O LYS A 17 3.130 -7.471 0.086 1.00 0.00 O ATOM 277 CB LYS A 17 0.538 -9.351 0.617 1.00 0.00 C ATOM 278 CG LYS A 17 1.753 -10.113 0.097 1.00 0.00 C ATOM 279 CD LYS A 17 2.300 -11.015 1.200 1.00 0.00 C ATOM 280 CE LYS A 17 2.233 -12.471 0.748 1.00 0.00 C ATOM 281 NZ LYS A 17 3.438 -13.207 1.159 1.00 0.00 N ATOM 0 H LYS A 17 -1.126 -7.595 1.005 1.00 0.00 H new ATOM 0 HA LYS A 17 1.423 -7.890 1.908 1.00 0.00 H new ATOM 0 HB2 LYS A 17 0.147 -9.836 1.511 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -0.258 -9.364 -0.127 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.476 -10.710 -0.772 1.00 0.00 H new ATOM 0 HG3 LYS A 17 2.522 -9.413 -0.229 1.00 0.00 H new ATOM 0 HD2 LYS A 17 3.330 -10.742 1.430 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.722 -10.880 2.114 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.349 -12.947 1.173 1.00 0.00 H new ATOM 0 HE3 LYS A 17 2.128 -12.514 -0.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 3.368 -14.194 0.840 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 4.277 -12.764 0.733 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.522 -13.184 2.195 1.00 0.00 H new ATOM 295 N TRP A 18 1.395 -6.841 -1.204 1.00 0.00 N ATOM 296 CA TRP A 18 2.229 -6.304 -2.260 1.00 0.00 C ATOM 297 C TRP A 18 2.243 -4.784 -2.188 1.00 0.00 C ATOM 298 O TRP A 18 3.087 -4.138 -2.805 1.00 0.00 O ATOM 299 CB TRP A 18 1.704 -6.777 -3.612 1.00 0.00 C ATOM 300 CG TRP A 18 0.281 -7.235 -3.609 1.00 0.00 C ATOM 301 CD1 TRP A 18 -0.736 -6.628 -4.260 1.00 0.00 C ATOM 302 CD2 TRP A 18 -0.310 -8.388 -2.935 1.00 0.00 C ATOM 303 NE1 TRP A 18 -1.906 -7.321 -4.036 1.00 0.00 N ATOM 304 CE2 TRP A 18 -1.701 -8.417 -3.223 1.00 0.00 C ATOM 305 CE3 TRP A 18 0.188 -9.411 -2.108 1.00 0.00 C ATOM 306 CZ2 TRP A 18 -2.552 -9.406 -2.721 1.00 0.00 C ATOM 307 CZ3 TRP A 18 -0.657 -10.407 -1.598 1.00 0.00 C ATOM 308 CH2 TRP A 18 -2.024 -10.408 -1.902 1.00 0.00 C ATOM 0 H TRP A 18 0.393 -6.764 -1.379 1.00 0.00 H new ATOM 0 HA TRP A 18 3.251 -6.661 -2.136 1.00 0.00 H new ATOM 0 HB2 TRP A 18 1.807 -5.964 -4.330 1.00 0.00 H new ATOM 0 HB3 TRP A 18 2.333 -7.595 -3.964 1.00 0.00 H new ATOM 0 HD1 TRP A 18 -0.646 -5.737 -4.863 1.00 0.00 H new ATOM 0 HE1 TRP A 18 -2.812 -7.056 -4.423 1.00 0.00 H new ATOM 0 HE3 TRP A 18 1.239 -9.430 -1.862 1.00 0.00 H new ATOM 0 HZ2 TRP A 18 -3.604 -9.396 -2.963 1.00 0.00 H new ATOM 0 HZ3 TRP A 18 -0.250 -11.181 -0.964 1.00 0.00 H new ATOM 0 HH2 TRP A 18 -2.667 -11.180 -1.505 1.00 0.00 H new ATOM 319 N LYS A 19 1.303 -4.213 -1.431 1.00 0.00 N ATOM 320 CA LYS A 19 1.212 -2.774 -1.283 1.00 0.00 C ATOM 321 C LYS A 19 1.972 -2.332 -0.040 1.00 0.00 C ATOM 322 O LYS A 19 2.048 -1.141 0.253 1.00 0.00 O ATOM 323 CB LYS A 19 -0.255 -2.364 -1.194 1.00 0.00 C ATOM 324 CG LYS A 19 -0.388 -1.146 -0.284 1.00 0.00 C ATOM 325 CD LYS A 19 -1.849 -0.708 -0.229 1.00 0.00 C ATOM 326 CE LYS A 19 -1.988 0.678 -0.851 1.00 0.00 C ATOM 327 NZ LYS A 19 -3.236 1.327 -0.421 1.00 0.00 N ATOM 0 H LYS A 19 0.596 -4.735 -0.913 1.00 0.00 H new ATOM 0 HA LYS A 19 1.660 -2.288 -2.149 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -0.640 -2.133 -2.187 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -0.851 -3.189 -0.805 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -0.032 -1.387 0.718 1.00 0.00 H new ATOM 0 HG3 LYS A 19 0.233 -0.331 -0.656 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -2.474 -1.423 -0.764 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -2.196 -0.691 0.804 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -1.136 1.295 -0.566 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -1.973 0.596 -1.938 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.306 2.268 -0.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -4.048 0.747 -0.715 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -3.237 1.425 0.614 1.00 0.00 H new ATOM 341 N MET A 20 2.534 -3.296 0.692 1.00 0.00 N ATOM 342 CA MET A 20 3.281 -3.000 1.898 1.00 0.00 C ATOM 343 C MET A 20 4.568 -2.268 1.544 1.00 0.00 C ATOM 344 O MET A 20 4.995 -2.280 0.391 1.00 0.00 O ATOM 345 CB MET A 20 3.586 -4.300 2.638 1.00 0.00 C ATOM 346 CG MET A 20 2.778 -4.350 3.932 1.00 0.00 C ATOM 347 SD MET A 20 0.986 -4.348 3.679 1.00 0.00 S ATOM 348 CE MET A 20 0.653 -2.594 3.975 1.00 0.00 C ATOM 0 H MET A 20 2.481 -4.289 0.463 1.00 0.00 H new ATOM 0 HA MET A 20 2.688 -2.356 2.547 1.00 0.00 H new ATOM 0 HB2 MET A 20 3.339 -5.155 2.009 1.00 0.00 H new ATOM 0 HB3 MET A 20 4.651 -4.364 2.859 1.00 0.00 H new ATOM 0 HG2 MET A 20 3.055 -5.246 4.488 1.00 0.00 H new ATOM 0 HG3 MET A 20 3.049 -3.495 4.551 1.00 0.00 H new ATOM 0 HE1 MET A 20 -0.280 -2.489 4.529 1.00 0.00 H new ATOM 0 HE2 MET A 20 1.469 -2.161 4.554 1.00 0.00 H new ATOM 0 HE3 MET A 20 0.569 -2.074 3.021 1.00 0.00 H new