USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 208 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 Set 1.1: A 21 SER OG : rot 180:sc= -1.36 USER MOD Set 1.2: A 22 ASN : amide:sc= -2.3! K(o=-3.7!,f=-1.4) USER MOD Single : A 1 THR N :NH3+ 174:sc= 1.25 (180deg=1.08) USER MOD Single : A 1 THR OG1 : rot 180:sc= 0.0165 USER MOD Single : A 6 LYS NZ :NH3+ 161:sc= 1.26 (180deg=0.703) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ -143:sc= -0.0611 (180deg=-0.328) USER MOD Single : A 15 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -11.077 -10.670 -3.170 1.00 0.00 N ATOM 2 CA THR A 1 -12.077 -10.005 -2.312 1.00 0.00 C ATOM 3 C THR A 1 -11.541 -8.649 -1.841 1.00 0.00 C ATOM 4 O THR A 1 -10.354 -8.368 -2.020 1.00 0.00 O ATOM 5 CB THR A 1 -12.414 -10.908 -1.104 1.00 0.00 C ATOM 6 OG1 THR A 1 -12.671 -12.242 -1.568 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.633 -10.410 -0.342 1.00 0.00 C ATOM 0 H1 THR A 1 -11.403 -11.630 -3.403 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.954 -10.124 -4.047 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.169 -10.725 -2.666 1.00 0.00 H new ATOM 0 HA THR A 1 -12.989 -9.836 -2.884 1.00 0.00 H new ATOM 0 HB THR A 1 -11.560 -10.888 -0.427 1.00 0.00 H new ATOM 0 HG1 THR A 1 -12.884 -12.819 -0.805 1.00 0.00 H new ATOM 0 HG21 THR A 1 -13.833 -11.075 0.498 1.00 0.00 H new ATOM 0 HG22 THR A 1 -13.444 -9.403 0.029 1.00 0.00 H new ATOM 0 HG23 THR A 1 -14.497 -10.395 -1.007 1.00 0.00 H new ATOM 17 N ASP A 2 -12.396 -7.805 -1.270 1.00 0.00 N ATOM 18 CA ASP A 2 -11.990 -6.457 -0.870 1.00 0.00 C ATOM 19 C ASP A 2 -10.792 -6.483 0.076 1.00 0.00 C ATOM 20 O ASP A 2 -9.872 -5.684 -0.068 1.00 0.00 O ATOM 21 CB ASP A 2 -13.151 -5.712 -0.212 1.00 0.00 C ATOM 22 CG ASP A 2 -12.784 -4.284 0.134 1.00 0.00 C ATOM 23 OD1 ASP A 2 -12.407 -3.525 -0.783 1.00 0.00 O ATOM 24 OD2 ASP A 2 -12.889 -3.905 1.320 1.00 0.00 O ATOM 0 H ASP A 2 -13.372 -8.028 -1.073 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.695 -5.930 -1.778 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.010 -5.713 -0.883 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.453 -6.238 0.693 1.00 0.00 H new ATOM 29 N GLU A 3 -10.804 -7.417 1.025 1.00 0.00 N ATOM 30 CA GLU A 3 -9.704 -7.575 1.982 1.00 0.00 C ATOM 31 C GLU A 3 -8.361 -7.761 1.280 1.00 0.00 C ATOM 32 O GLU A 3 -7.335 -7.274 1.753 1.00 0.00 O ATOM 33 CB GLU A 3 -9.967 -8.766 2.904 1.00 0.00 C ATOM 34 CG GLU A 3 -10.839 -8.438 4.104 1.00 0.00 C ATOM 35 CD GLU A 3 -12.134 -7.757 3.728 1.00 0.00 C ATOM 36 OE1 GLU A 3 -12.947 -8.374 3.009 1.00 0.00 O ATOM 37 OE2 GLU A 3 -12.342 -6.596 4.144 1.00 0.00 O ATOM 0 H GLU A 3 -11.567 -8.081 1.154 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.655 -6.659 2.570 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.443 -9.560 2.328 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.013 -9.157 3.257 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.063 -9.357 4.645 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.282 -7.795 4.785 1.00 0.00 H new ATOM 44 N ASP A 4 -8.379 -8.468 0.158 1.00 0.00 N ATOM 45 CA ASP A 4 -7.168 -8.703 -0.623 1.00 0.00 C ATOM 46 C ASP A 4 -6.655 -7.389 -1.191 1.00 0.00 C ATOM 47 O ASP A 4 -5.459 -7.097 -1.145 1.00 0.00 O ATOM 48 CB ASP A 4 -7.437 -9.685 -1.768 1.00 0.00 C ATOM 49 CG ASP A 4 -7.997 -11.007 -1.293 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.205 -11.924 -0.987 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.237 -11.139 -1.229 1.00 0.00 O ATOM 0 H ASP A 4 -9.221 -8.891 -0.234 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.416 -9.136 0.037 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.136 -9.232 -2.471 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.509 -9.864 -2.311 1.00 0.00 H new ATOM 56 N VAL A 5 -7.578 -6.593 -1.711 1.00 0.00 N ATOM 57 CA VAL A 5 -7.245 -5.288 -2.253 1.00 0.00 C ATOM 58 C VAL A 5 -6.803 -4.347 -1.146 1.00 0.00 C ATOM 59 O VAL A 5 -5.784 -3.672 -1.257 1.00 0.00 O ATOM 60 CB VAL A 5 -8.435 -4.668 -3.002 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.101 -3.260 -3.463 1.00 0.00 C ATOM 62 CG2 VAL A 5 -8.816 -5.543 -4.181 1.00 0.00 C ATOM 0 H VAL A 5 -8.568 -6.832 -1.768 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.427 -5.431 -2.959 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.285 -4.607 -2.323 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -8.956 -2.838 -3.991 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -7.867 -2.640 -2.598 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.240 -3.290 -4.131 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.660 -5.097 -4.707 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.968 -5.627 -4.861 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.094 -6.534 -3.823 1.00 0.00 H new ATOM 72 N LYS A 6 -7.582 -4.330 -0.081 1.00 0.00 N ATOM 73 CA LYS A 6 -7.287 -3.559 1.109 1.00 0.00 C ATOM 74 C LYS A 6 -5.872 -3.854 1.600 1.00 0.00 C ATOM 75 O LYS A 6 -5.180 -2.974 2.111 1.00 0.00 O ATOM 76 CB LYS A 6 -8.326 -3.930 2.172 1.00 0.00 C ATOM 77 CG LYS A 6 -8.240 -3.139 3.460 1.00 0.00 C ATOM 78 CD LYS A 6 -9.251 -3.644 4.484 1.00 0.00 C ATOM 79 CE LYS A 6 -10.684 -3.431 4.015 1.00 0.00 C ATOM 80 NZ LYS A 6 -11.675 -4.070 4.923 1.00 0.00 N ATOM 0 H LYS A 6 -8.451 -4.860 -0.019 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.337 -2.491 0.895 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.321 -3.796 1.747 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -8.220 -4.989 2.407 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.233 -3.215 3.871 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.422 -2.084 3.255 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -9.083 -4.705 4.669 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.098 -3.127 5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.888 -2.362 3.952 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -10.800 -3.838 3.010 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.612 -3.647 4.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.718 -5.090 4.727 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -11.388 -3.919 5.911 1.00 0.00 H new ATOM 94 N LYS A 7 -5.453 -5.093 1.399 1.00 0.00 N ATOM 95 CA LYS A 7 -4.143 -5.554 1.825 1.00 0.00 C ATOM 96 C LYS A 7 -3.036 -4.916 0.991 1.00 0.00 C ATOM 97 O LYS A 7 -2.110 -4.314 1.537 1.00 0.00 O ATOM 98 CB LYS A 7 -4.074 -7.074 1.709 1.00 0.00 C ATOM 99 CG LYS A 7 -2.787 -7.678 2.246 1.00 0.00 C ATOM 100 CD LYS A 7 -2.736 -9.176 1.999 1.00 0.00 C ATOM 101 CE LYS A 7 -3.844 -9.909 2.741 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.838 -11.365 2.448 1.00 0.00 N ATOM 0 H LYS A 7 -6.013 -5.808 0.935 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.994 -5.259 2.864 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.918 -7.508 2.245 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.185 -7.353 0.661 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.931 -7.199 1.770 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.708 -7.481 3.315 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.823 -9.371 0.930 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.768 -9.564 2.316 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -3.727 -9.754 3.814 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -4.809 -9.486 2.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.608 -11.828 2.973 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -3.975 -11.514 1.428 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -2.927 -11.774 2.738 1.00 0.00 H new ATOM 116 N TRP A 8 -3.127 -5.042 -0.332 1.00 0.00 N ATOM 117 CA TRP A 8 -2.086 -4.509 -1.199 1.00 0.00 C ATOM 118 C TRP A 8 -2.146 -2.994 -1.228 1.00 0.00 C ATOM 119 O TRP A 8 -1.123 -2.332 -1.397 1.00 0.00 O ATOM 120 CB TRP A 8 -2.170 -5.082 -2.623 1.00 0.00 C ATOM 121 CG TRP A 8 -3.266 -4.523 -3.488 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.443 -5.126 -3.780 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.276 -3.270 -4.189 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.191 -4.334 -4.616 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.496 -3.188 -4.879 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.373 -2.213 -4.295 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -4.836 -2.092 -5.666 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.711 -1.122 -5.075 1.00 0.00 C ATOM 129 CH2 TRP A 8 -3.933 -1.070 -5.752 1.00 0.00 C ATOM 0 H TRP A 8 -3.898 -5.501 -0.817 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.126 -4.818 -0.784 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.216 -4.910 -3.121 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.303 -6.162 -2.553 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.750 -6.092 -3.408 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.115 -4.564 -4.981 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.426 -2.246 -3.777 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.779 -2.051 -6.190 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.020 -0.297 -5.162 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.168 -0.205 -6.355 1.00 0.00 H new ATOM 140 N ARG A 9 -3.352 -2.460 -1.070 1.00 0.00 N ATOM 141 CA ARG A 9 -3.569 -1.027 -1.120 1.00 0.00 C ATOM 142 C ARG A 9 -2.652 -0.297 -0.154 1.00 0.00 C ATOM 143 O ARG A 9 -1.897 0.594 -0.546 1.00 0.00 O ATOM 144 CB ARG A 9 -5.024 -0.693 -0.799 1.00 0.00 C ATOM 145 CG ARG A 9 -5.924 -0.597 -2.016 1.00 0.00 C ATOM 146 CD ARG A 9 -7.357 -0.312 -1.604 1.00 0.00 C ATOM 147 NE ARG A 9 -7.452 0.883 -0.768 1.00 0.00 N ATOM 148 CZ ARG A 9 -8.297 1.020 0.252 1.00 0.00 C ATOM 149 NH1 ARG A 9 -9.139 0.040 0.564 1.00 0.00 N ATOM 150 NH2 ARG A 9 -8.297 2.140 0.964 1.00 0.00 N ATOM 0 H ARG A 9 -4.197 -3.007 -0.905 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.340 -0.695 -2.133 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.420 -1.455 -0.128 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.057 0.254 -0.261 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.567 0.193 -2.677 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.881 -1.529 -2.580 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.973 -0.183 -2.494 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.757 -1.169 -1.061 1.00 0.00 H new ATOM 0 HE ARG A 9 -6.830 1.663 -0.980 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.140 -0.823 0.021 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -9.784 0.151 1.347 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -7.651 2.893 0.729 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -8.943 2.247 1.746 1.00 0.00 H new ATOM 164 N GLU A 10 -2.709 -0.704 1.101 1.00 0.00 N ATOM 165 CA GLU A 10 -1.906 -0.089 2.140 1.00 0.00 C ATOM 166 C GLU A 10 -0.445 -0.510 2.018 1.00 0.00 C ATOM 167 O GLU A 10 0.459 0.239 2.387 1.00 0.00 O ATOM 168 CB GLU A 10 -2.458 -0.468 3.507 1.00 0.00 C ATOM 169 CG GLU A 10 -2.496 -1.965 3.752 1.00 0.00 C ATOM 170 CD GLU A 10 -2.930 -2.311 5.154 1.00 0.00 C ATOM 171 OE1 GLU A 10 -2.062 -2.381 6.045 1.00 0.00 O ATOM 172 OE2 GLU A 10 -4.140 -2.510 5.373 1.00 0.00 O ATOM 0 H GLU A 10 -3.308 -1.463 1.426 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.953 0.994 2.024 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.849 0.003 4.279 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.466 -0.066 3.607 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.178 -2.429 3.039 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.507 -2.385 3.567 1.00 0.00 H new ATOM 179 N GLU A 11 -0.229 -1.713 1.498 1.00 0.00 N ATOM 180 CA GLU A 11 1.111 -2.243 1.293 1.00 0.00 C ATOM 181 C GLU A 11 1.892 -1.364 0.324 1.00 0.00 C ATOM 182 O GLU A 11 2.960 -0.849 0.655 1.00 0.00 O ATOM 183 CB GLU A 11 1.021 -3.666 0.747 1.00 0.00 C ATOM 184 CG GLU A 11 2.364 -4.308 0.460 1.00 0.00 C ATOM 185 CD GLU A 11 2.214 -5.660 -0.196 1.00 0.00 C ATOM 186 OE1 GLU A 11 1.873 -6.633 0.508 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.433 -5.761 -1.419 1.00 0.00 O ATOM 0 H GLU A 11 -0.975 -2.345 1.208 1.00 0.00 H new ATOM 0 HA GLU A 11 1.635 -2.253 2.249 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.481 -4.285 1.464 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.433 -3.654 -0.171 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.948 -3.654 -0.187 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.921 -4.416 1.391 1.00 0.00 H new ATOM 194 N ARG A 12 1.335 -1.179 -0.866 1.00 0.00 N ATOM 195 CA ARG A 12 1.960 -0.347 -1.883 1.00 0.00 C ATOM 196 C ARG A 12 1.970 1.106 -1.444 1.00 0.00 C ATOM 197 O ARG A 12 2.846 1.876 -1.837 1.00 0.00 O ATOM 198 CB ARG A 12 1.256 -0.506 -3.232 1.00 0.00 C ATOM 199 CG ARG A 12 1.473 -1.872 -3.861 1.00 0.00 C ATOM 200 CD ARG A 12 0.827 -1.974 -5.231 1.00 0.00 C ATOM 201 NE ARG A 12 1.371 -0.999 -6.176 1.00 0.00 N ATOM 202 CZ ARG A 12 0.900 -0.815 -7.407 1.00 0.00 C ATOM 203 NH1 ARG A 12 -0.115 -1.547 -7.850 1.00 0.00 N ATOM 204 NH2 ARG A 12 1.450 0.097 -8.197 1.00 0.00 N ATOM 0 H ARG A 12 0.449 -1.596 -1.150 1.00 0.00 H new ATOM 0 HA ARG A 12 2.992 -0.676 -2.007 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.187 -0.340 -3.099 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.616 0.263 -3.915 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.542 -2.066 -3.949 1.00 0.00 H new ATOM 0 HG3 ARG A 12 1.062 -2.642 -3.208 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.974 -2.980 -5.625 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.248 -1.823 -5.135 1.00 0.00 H new ATOM 0 HE ARG A 12 2.159 -0.426 -5.873 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.536 -2.253 -7.246 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.474 -1.403 -8.794 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.234 0.657 -7.861 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.090 0.239 -9.141 1.00 0.00 H new ATOM 218 N LYS A 13 0.989 1.474 -0.626 1.00 0.00 N ATOM 219 CA LYS A 13 0.926 2.812 -0.063 1.00 0.00 C ATOM 220 C LYS A 13 2.210 3.114 0.704 1.00 0.00 C ATOM 221 O LYS A 13 2.796 4.184 0.556 1.00 0.00 O ATOM 222 CB LYS A 13 -0.274 2.946 0.875 1.00 0.00 C ATOM 223 CG LYS A 13 -0.821 4.358 0.960 1.00 0.00 C ATOM 224 CD LYS A 13 -1.629 4.701 -0.281 1.00 0.00 C ATOM 225 CE LYS A 13 -1.961 6.180 -0.342 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.896 6.488 -1.455 1.00 0.00 N ATOM 0 H LYS A 13 0.226 0.860 -0.340 1.00 0.00 H new ATOM 0 HA LYS A 13 0.814 3.524 -0.880 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.066 2.278 0.537 1.00 0.00 H new ATOM 0 HB3 LYS A 13 0.016 2.617 1.873 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.448 4.457 1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 13 0.001 5.065 1.071 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.068 4.417 -1.171 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.551 4.120 -0.287 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.405 6.493 0.603 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.043 6.754 -0.468 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.100 7.508 -1.465 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.462 6.213 -2.359 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.782 5.959 -1.321 1.00 0.00 H new ATOM 240 N LYS A 14 2.654 2.154 1.513 1.00 0.00 N ATOM 241 CA LYS A 14 3.885 2.309 2.278 1.00 0.00 C ATOM 242 C LYS A 14 5.083 2.376 1.341 1.00 0.00 C ATOM 243 O LYS A 14 6.035 3.118 1.582 1.00 0.00 O ATOM 244 CB LYS A 14 4.076 1.145 3.255 1.00 0.00 C ATOM 245 CG LYS A 14 2.905 0.914 4.195 1.00 0.00 C ATOM 246 CD LYS A 14 2.574 2.154 5.008 1.00 0.00 C ATOM 247 CE LYS A 14 1.463 1.877 6.007 1.00 0.00 C ATOM 248 NZ LYS A 14 0.254 1.313 5.350 1.00 0.00 N ATOM 0 H LYS A 14 2.179 1.263 1.654 1.00 0.00 H new ATOM 0 HA LYS A 14 3.809 3.237 2.845 1.00 0.00 H new ATOM 0 HB2 LYS A 14 4.253 0.233 2.684 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.972 1.328 3.849 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.030 0.615 3.618 1.00 0.00 H new ATOM 0 HG3 LYS A 14 3.139 0.090 4.869 1.00 0.00 H new ATOM 0 HD2 LYS A 14 3.465 2.494 5.536 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.273 2.960 4.339 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.822 1.181 6.765 1.00 0.00 H new ATOM 0 HE3 LYS A 14 1.199 2.801 6.522 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -0.599 1.692 5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 0.252 1.575 4.344 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 0.263 0.277 5.438 1.00 0.00 H new ATOM 262 N MET A 15 5.011 1.611 0.261 1.00 0.00 N ATOM 263 CA MET A 15 6.118 1.498 -0.679 1.00 0.00 C ATOM 264 C MET A 15 6.477 2.852 -1.274 1.00 0.00 C ATOM 265 O MET A 15 7.643 3.248 -1.259 1.00 0.00 O ATOM 266 CB MET A 15 5.772 0.514 -1.799 1.00 0.00 C ATOM 267 CG MET A 15 5.430 -0.880 -1.300 1.00 0.00 C ATOM 268 SD MET A 15 6.808 -1.683 -0.461 1.00 0.00 S ATOM 269 CE MET A 15 6.003 -3.160 0.154 1.00 0.00 C ATOM 0 H MET A 15 4.192 1.056 0.013 1.00 0.00 H new ATOM 0 HA MET A 15 6.982 1.125 -0.129 1.00 0.00 H new ATOM 0 HB2 MET A 15 4.928 0.905 -2.367 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.615 0.448 -2.487 1.00 0.00 H new ATOM 0 HG2 MET A 15 4.582 -0.818 -0.618 1.00 0.00 H new ATOM 0 HG3 MET A 15 5.116 -1.495 -2.143 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.725 -3.768 0.700 1.00 0.00 H new ATOM 0 HE2 MET A 15 5.188 -2.879 0.821 1.00 0.00 H new ATOM 0 HE3 MET A 15 5.606 -3.733 -0.684 1.00 0.00 H new ATOM 279 N TRP A 16 5.480 3.574 -1.776 1.00 0.00 N ATOM 280 CA TRP A 16 5.745 4.847 -2.433 1.00 0.00 C ATOM 281 C TRP A 16 6.007 5.947 -1.409 1.00 0.00 C ATOM 282 O TRP A 16 6.786 6.865 -1.667 1.00 0.00 O ATOM 283 CB TRP A 16 4.600 5.243 -3.384 1.00 0.00 C ATOM 284 CG TRP A 16 3.347 5.732 -2.716 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.224 5.009 -2.445 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.084 7.065 -2.261 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.283 5.807 -1.843 1.00 0.00 N ATOM 288 CE2 TRP A 16 1.789 7.073 -1.716 1.00 0.00 C ATOM 289 CE3 TRP A 16 3.824 8.249 -2.254 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.219 8.222 -1.175 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.260 9.384 -1.716 1.00 0.00 C ATOM 292 CH2 TRP A 16 1.970 9.365 -1.183 1.00 0.00 C ATOM 0 H TRP A 16 4.497 3.304 -1.741 1.00 0.00 H new ATOM 0 HA TRP A 16 6.645 4.722 -3.036 1.00 0.00 H new ATOM 0 HB2 TRP A 16 4.961 6.022 -4.055 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.349 4.381 -4.002 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.093 3.961 -2.671 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.357 5.506 -1.540 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.823 8.274 -2.664 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.220 8.211 -0.764 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 3.825 10.304 -1.706 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.556 10.272 -0.768 1.00 0.00 H new ATOM 303 N LEU A 17 5.372 5.841 -0.246 1.00 0.00 N ATOM 304 CA LEU A 17 5.534 6.835 0.810 1.00 0.00 C ATOM 305 C LEU A 17 6.971 6.840 1.307 1.00 0.00 C ATOM 306 O LEU A 17 7.613 7.889 1.393 1.00 0.00 O ATOM 307 CB LEU A 17 4.587 6.536 1.972 1.00 0.00 C ATOM 308 CG LEU A 17 3.157 7.042 1.797 1.00 0.00 C ATOM 309 CD1 LEU A 17 2.243 6.422 2.843 1.00 0.00 C ATOM 310 CD2 LEU A 17 3.119 8.559 1.906 1.00 0.00 C ATOM 0 H LEU A 17 4.740 5.076 -0.011 1.00 0.00 H new ATOM 0 HA LEU A 17 5.293 7.816 0.402 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.557 5.457 2.126 1.00 0.00 H new ATOM 0 HB3 LEU A 17 5.002 6.976 2.879 1.00 0.00 H new ATOM 0 HG LEU A 17 2.805 6.750 0.808 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.227 6.793 2.705 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.251 5.337 2.736 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.595 6.691 3.839 1.00 0.00 H new ATOM 0 HD21 LEU A 17 2.094 8.907 1.779 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.487 8.863 2.886 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.749 8.995 1.131 1.00 0.00 H new ATOM 322 N LEU A 18 7.471 5.653 1.609 1.00 0.00 N ATOM 323 CA LEU A 18 8.825 5.489 2.110 1.00 0.00 C ATOM 324 C LEU A 18 9.841 5.724 1.000 1.00 0.00 C ATOM 325 O LEU A 18 10.977 6.096 1.261 1.00 0.00 O ATOM 326 CB LEU A 18 9.010 4.091 2.708 1.00 0.00 C ATOM 327 CG LEU A 18 8.514 3.905 4.151 1.00 0.00 C ATOM 328 CD1 LEU A 18 7.065 4.339 4.312 1.00 0.00 C ATOM 329 CD2 LEU A 18 8.668 2.453 4.562 1.00 0.00 C ATOM 0 H LEU A 18 6.952 4.780 1.514 1.00 0.00 H new ATOM 0 HA LEU A 18 8.990 6.229 2.893 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.492 3.374 2.071 1.00 0.00 H new ATOM 0 HB3 LEU A 18 10.070 3.840 2.674 1.00 0.00 H new ATOM 0 HG LEU A 18 9.122 4.539 4.797 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.754 4.191 5.346 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.970 5.393 4.051 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.432 3.744 3.654 1.00 0.00 H new ATOM 0 HD21 LEU A 18 8.315 2.325 5.585 1.00 0.00 H new ATOM 0 HD22 LEU A 18 8.081 1.822 3.895 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.718 2.167 4.502 1.00 0.00 H new ATOM 341 N LYS A 19 9.419 5.521 -0.241 1.00 0.00 N ATOM 342 CA LYS A 19 10.290 5.738 -1.390 1.00 0.00 C ATOM 343 C LYS A 19 10.628 7.221 -1.535 1.00 0.00 C ATOM 344 O LYS A 19 11.662 7.586 -2.090 1.00 0.00 O ATOM 345 CB LYS A 19 9.621 5.212 -2.664 1.00 0.00 C ATOM 346 CG LYS A 19 10.483 5.325 -3.912 1.00 0.00 C ATOM 347 CD LYS A 19 9.860 4.594 -5.091 1.00 0.00 C ATOM 348 CE LYS A 19 8.503 5.170 -5.464 1.00 0.00 C ATOM 349 NZ LYS A 19 7.885 4.438 -6.598 1.00 0.00 N ATOM 0 H LYS A 19 8.478 5.206 -0.479 1.00 0.00 H new ATOM 0 HA LYS A 19 11.219 5.191 -1.232 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.352 4.166 -2.515 1.00 0.00 H new ATOM 0 HB3 LYS A 19 8.693 5.760 -2.826 1.00 0.00 H new ATOM 0 HG2 LYS A 19 10.620 6.376 -4.166 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.472 4.914 -3.710 1.00 0.00 H new ATOM 0 HD2 LYS A 19 10.528 4.655 -5.950 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.751 3.537 -4.846 1.00 0.00 H new ATOM 0 HE2 LYS A 19 7.840 5.127 -4.600 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.615 6.222 -5.728 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 6.962 4.861 -6.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 8.505 4.500 -7.430 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 7.755 3.440 -6.337 1.00 0.00 H new ATOM 363 N ILE A 20 9.751 8.068 -1.020 1.00 0.00 N ATOM 364 CA ILE A 20 9.953 9.507 -1.085 1.00 0.00 C ATOM 365 C ILE A 20 10.711 10.010 0.144 1.00 0.00 C ATOM 366 O ILE A 20 11.563 10.899 0.045 1.00 0.00 O ATOM 367 CB ILE A 20 8.605 10.250 -1.204 1.00 0.00 C ATOM 368 CG1 ILE A 20 7.887 9.825 -2.488 1.00 0.00 C ATOM 369 CG2 ILE A 20 8.813 11.758 -1.182 1.00 0.00 C ATOM 370 CD1 ILE A 20 6.524 10.457 -2.660 1.00 0.00 C ATOM 0 H ILE A 20 8.891 7.783 -0.551 1.00 0.00 H new ATOM 0 HA ILE A 20 10.548 9.713 -1.974 1.00 0.00 H new ATOM 0 HB ILE A 20 7.985 9.984 -0.348 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.509 10.085 -3.345 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.778 8.740 -2.491 1.00 0.00 H new ATOM 0 HG21 ILE A 20 7.849 12.260 -1.267 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.290 12.046 -0.245 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.449 12.050 -2.018 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.077 10.109 -3.591 1.00 0.00 H new ATOM 0 HD12 ILE A 20 5.885 10.176 -1.823 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.627 11.542 -2.690 1.00 0.00 H new ATOM 382 N SER A 21 10.414 9.428 1.295 1.00 0.00 N ATOM 383 CA SER A 21 11.018 9.863 2.546 1.00 0.00 C ATOM 384 C SER A 21 12.410 9.261 2.734 1.00 0.00 C ATOM 385 O SER A 21 13.293 9.889 3.321 1.00 0.00 O ATOM 386 CB SER A 21 10.110 9.494 3.719 1.00 0.00 C ATOM 387 OG SER A 21 9.698 8.138 3.642 1.00 0.00 O ATOM 0 H SER A 21 9.758 8.653 1.390 1.00 0.00 H new ATOM 0 HA SER A 21 11.132 10.946 2.510 1.00 0.00 H new ATOM 0 HB2 SER A 21 10.637 9.664 4.658 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.234 10.143 3.723 1.00 0.00 H new ATOM 0 HG SER A 21 9.120 7.928 4.405 1.00 0.00 H new ATOM 393 N ASN A 22 12.604 8.050 2.229 1.00 0.00 N ATOM 394 CA ASN A 22 13.881 7.355 2.371 1.00 0.00 C ATOM 395 C ASN A 22 14.730 7.533 1.119 1.00 0.00 C ATOM 396 O ASN A 22 15.506 8.509 1.062 1.00 0.00 O ATOM 397 CB ASN A 22 13.669 5.860 2.647 1.00 0.00 C ATOM 398 CG ASN A 22 13.200 5.564 4.062 1.00 0.00 C ATOM 399 OD1 ASN A 22 13.463 4.487 4.601 1.00 0.00 O ATOM 400 ND2 ASN A 22 12.506 6.507 4.678 1.00 0.00 N ATOM 401 OXT ASN A 22 14.623 6.697 0.196 1.00 0.00 O ATOM 0 H ASN A 22 11.894 7.526 1.717 1.00 0.00 H new ATOM 0 HA ASN A 22 14.404 7.793 3.221 1.00 0.00 H new ATOM 0 HB2 ASN A 22 12.937 5.469 1.941 1.00 0.00 H new ATOM 0 HB3 ASN A 22 14.603 5.329 2.464 1.00 0.00 H new ATOM 0 HD21 ASN A 22 12.170 6.354 5.629 1.00 0.00 H new ATOM 0 HD22 ASN A 22 12.306 7.387 4.202 1.00 0.00 H new TER 408 ASN A 22