USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=8 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 Single : A 1 THR N :NH3+ -145:sc= 1.15 (180deg=0.525) USER MOD Single : A 1 THR OG1 : rot -65:sc= 1.1 USER MOD Single : A 6 LYS NZ :NH3+ 178:sc= 1.17 (180deg=1.14) USER MOD Single : A 7 LYS NZ :NH3+ 144:sc= -0.914 (180deg=-2.75!) USER MOD Single : A 13 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0191) USER MOD Single : A 14 LYS NZ :NH3+ -157:sc= 1.3 (180deg=0.274) USER MOD Single : A 15 MET CE :methyl 159:sc= -0.125 (180deg=-0.616) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 SER OG : rot 36:sc= 0.609 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.04) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -10.753 -10.649 -2.875 1.00 0.00 N ATOM 2 CA THR A 1 -11.891 -9.891 -2.315 1.00 0.00 C ATOM 3 C THR A 1 -11.453 -8.498 -1.889 1.00 0.00 C ATOM 4 O THR A 1 -10.285 -8.142 -2.053 1.00 0.00 O ATOM 5 CB THR A 1 -12.504 -10.619 -1.100 1.00 0.00 C ATOM 6 OG1 THR A 1 -11.525 -10.795 -0.063 1.00 0.00 O ATOM 7 CG2 THR A 1 -13.065 -11.972 -1.508 1.00 0.00 C ATOM 0 H1 THR A 1 -11.089 -11.262 -3.645 1.00 0.00 H new ATOM 0 H2 THR A 1 -10.043 -9.986 -3.246 1.00 0.00 H new ATOM 0 H3 THR A 1 -10.325 -11.233 -2.129 1.00 0.00 H new ATOM 0 HA THR A 1 -12.644 -9.812 -3.099 1.00 0.00 H new ATOM 0 HB THR A 1 -13.316 -10.000 -0.718 1.00 0.00 H new ATOM 0 HG1 THR A 1 -10.815 -11.391 -0.381 1.00 0.00 H new ATOM 0 HG21 THR A 1 -13.492 -12.467 -0.636 1.00 0.00 H new ATOM 0 HG22 THR A 1 -13.840 -11.832 -2.261 1.00 0.00 H new ATOM 0 HG23 THR A 1 -12.266 -12.588 -1.920 1.00 0.00 H new ATOM 17 N ASP A 2 -12.381 -7.715 -1.346 1.00 0.00 N ATOM 18 CA ASP A 2 -12.065 -6.376 -0.855 1.00 0.00 C ATOM 19 C ASP A 2 -10.991 -6.449 0.226 1.00 0.00 C ATOM 20 O ASP A 2 -10.097 -5.605 0.288 1.00 0.00 O ATOM 21 CB ASP A 2 -13.322 -5.698 -0.305 1.00 0.00 C ATOM 22 CG ASP A 2 -13.054 -4.297 0.211 1.00 0.00 C ATOM 23 OD1 ASP A 2 -13.088 -3.341 -0.592 1.00 0.00 O ATOM 24 OD2 ASP A 2 -12.827 -4.139 1.427 1.00 0.00 O ATOM 0 H ASP A 2 -13.358 -7.984 -1.235 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.686 -5.783 -1.687 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -14.078 -5.653 -1.089 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -13.734 -6.305 0.501 1.00 0.00 H new ATOM 29 N GLU A 3 -11.078 -7.482 1.060 1.00 0.00 N ATOM 30 CA GLU A 3 -10.084 -7.722 2.103 1.00 0.00 C ATOM 31 C GLU A 3 -8.700 -7.929 1.495 1.00 0.00 C ATOM 32 O GLU A 3 -7.706 -7.397 1.991 1.00 0.00 O ATOM 33 CB GLU A 3 -10.471 -8.947 2.932 1.00 0.00 C ATOM 34 CG GLU A 3 -11.748 -8.767 3.733 1.00 0.00 C ATOM 35 CD GLU A 3 -12.117 -10.007 4.518 1.00 0.00 C ATOM 36 OE1 GLU A 3 -11.452 -10.298 5.537 1.00 0.00 O ATOM 37 OE2 GLU A 3 -13.067 -10.706 4.117 1.00 0.00 O ATOM 0 H GLU A 3 -11.831 -8.170 1.033 1.00 0.00 H new ATOM 0 HA GLU A 3 -10.054 -6.845 2.750 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.588 -9.802 2.266 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -9.655 -9.184 3.615 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.628 -7.928 4.419 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -12.564 -8.512 3.057 1.00 0.00 H new ATOM 44 N ASP A 4 -8.649 -8.694 0.410 1.00 0.00 N ATOM 45 CA ASP A 4 -7.388 -8.964 -0.280 1.00 0.00 C ATOM 46 C ASP A 4 -6.828 -7.684 -0.876 1.00 0.00 C ATOM 47 O ASP A 4 -5.628 -7.418 -0.808 1.00 0.00 O ATOM 48 CB ASP A 4 -7.582 -9.992 -1.396 1.00 0.00 C ATOM 49 CG ASP A 4 -8.038 -11.337 -0.882 1.00 0.00 C ATOM 50 OD1 ASP A 4 -7.184 -12.132 -0.442 1.00 0.00 O ATOM 51 OD2 ASP A 4 -9.252 -11.616 -0.939 1.00 0.00 O ATOM 0 H ASP A 4 -9.464 -9.139 -0.012 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.688 -9.365 0.453 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -8.315 -9.613 -2.109 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -6.644 -10.114 -1.938 1.00 0.00 H new ATOM 56 N VAL A 5 -7.715 -6.895 -1.453 1.00 0.00 N ATOM 57 CA VAL A 5 -7.342 -5.631 -2.056 1.00 0.00 C ATOM 58 C VAL A 5 -6.846 -4.647 -1.005 1.00 0.00 C ATOM 59 O VAL A 5 -5.853 -3.946 -1.209 1.00 0.00 O ATOM 60 CB VAL A 5 -8.527 -5.026 -2.826 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.224 -3.607 -3.254 1.00 0.00 C ATOM 62 CG2 VAL A 5 -8.848 -5.889 -4.029 1.00 0.00 C ATOM 0 H VAL A 5 -8.710 -7.112 -1.516 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.529 -5.825 -2.756 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.395 -4.997 -2.167 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.077 -3.201 -3.797 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.029 -2.995 -2.373 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.347 -3.602 -3.901 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.688 -5.457 -4.573 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.978 -5.938 -4.684 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -9.108 -6.894 -3.697 1.00 0.00 H new ATOM 72 N LYS A 6 -7.536 -4.619 0.121 1.00 0.00 N ATOM 73 CA LYS A 6 -7.175 -3.767 1.239 1.00 0.00 C ATOM 74 C LYS A 6 -5.728 -4.016 1.655 1.00 0.00 C ATOM 75 O LYS A 6 -5.020 -3.099 2.076 1.00 0.00 O ATOM 76 CB LYS A 6 -8.119 -4.061 2.400 1.00 0.00 C ATOM 77 CG LYS A 6 -8.271 -2.921 3.385 1.00 0.00 C ATOM 78 CD LYS A 6 -9.304 -3.248 4.455 1.00 0.00 C ATOM 79 CE LYS A 6 -10.617 -3.719 3.844 1.00 0.00 C ATOM 80 NZ LYS A 6 -11.200 -2.714 2.916 1.00 0.00 N ATOM 0 H LYS A 6 -8.366 -5.189 0.286 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.264 -2.721 0.947 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -9.101 -4.313 1.999 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.757 -4.940 2.933 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -7.310 -2.714 3.856 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -8.568 -2.016 2.854 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -8.912 -4.021 5.115 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -9.484 -2.366 5.069 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -10.451 -4.653 3.307 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -11.330 -3.932 4.640 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -12.074 -3.092 2.499 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -11.415 -1.842 3.440 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -10.518 -2.504 2.159 1.00 0.00 H new ATOM 94 N LYS A 7 -5.303 -5.266 1.507 1.00 0.00 N ATOM 95 CA LYS A 7 -3.958 -5.679 1.874 1.00 0.00 C ATOM 96 C LYS A 7 -2.911 -4.989 1.001 1.00 0.00 C ATOM 97 O LYS A 7 -2.001 -4.333 1.517 1.00 0.00 O ATOM 98 CB LYS A 7 -3.821 -7.199 1.743 1.00 0.00 C ATOM 99 CG LYS A 7 -2.464 -7.731 2.182 1.00 0.00 C ATOM 100 CD LYS A 7 -2.317 -9.229 1.937 1.00 0.00 C ATOM 101 CE LYS A 7 -2.982 -10.072 3.022 1.00 0.00 C ATOM 102 NZ LYS A 7 -4.467 -9.998 2.987 1.00 0.00 N ATOM 0 H LYS A 7 -5.881 -6.017 1.130 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.787 -5.387 2.910 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.599 -7.678 2.338 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -3.994 -7.482 0.705 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.678 -7.200 1.645 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.322 -7.524 3.243 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.753 -9.479 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.258 -9.482 1.884 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -2.673 -11.111 2.908 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -2.630 -9.740 3.999 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.867 -10.924 3.240 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -4.795 -9.282 3.666 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.779 -9.736 2.030 1.00 0.00 H new ATOM 116 N TRP A 8 -3.039 -5.128 -0.318 1.00 0.00 N ATOM 117 CA TRP A 8 -2.052 -4.565 -1.231 1.00 0.00 C ATOM 118 C TRP A 8 -2.165 -3.052 -1.286 1.00 0.00 C ATOM 119 O TRP A 8 -1.168 -2.357 -1.488 1.00 0.00 O ATOM 120 CB TRP A 8 -2.171 -5.170 -2.643 1.00 0.00 C ATOM 121 CG TRP A 8 -3.334 -4.687 -3.469 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.497 -5.349 -3.690 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.432 -3.458 -4.206 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.314 -4.619 -4.519 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.683 -3.452 -4.845 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.585 -2.366 -4.380 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -5.105 -2.397 -5.649 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -3.003 -1.316 -5.177 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.254 -1.339 -5.802 1.00 0.00 C ATOM 0 H TRP A 8 -3.808 -5.620 -0.772 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.067 -4.824 -0.843 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.251 -4.958 -3.187 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.243 -6.254 -2.548 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.746 -6.314 -3.273 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.240 -4.902 -4.839 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.618 -2.340 -3.900 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -6.070 -2.414 -6.134 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.353 -0.465 -5.319 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.553 -0.504 -6.418 1.00 0.00 H new ATOM 140 N ARG A 9 -3.383 -2.551 -1.111 1.00 0.00 N ATOM 141 CA ARG A 9 -3.641 -1.125 -1.198 1.00 0.00 C ATOM 142 C ARG A 9 -2.728 -0.325 -0.281 1.00 0.00 C ATOM 143 O ARG A 9 -2.069 0.618 -0.721 1.00 0.00 O ATOM 144 CB ARG A 9 -5.104 -0.819 -0.882 1.00 0.00 C ATOM 145 CG ARG A 9 -5.996 -0.807 -2.107 1.00 0.00 C ATOM 146 CD ARG A 9 -7.426 -0.442 -1.752 1.00 0.00 C ATOM 147 NE ARG A 9 -8.252 -0.309 -2.945 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.578 -0.441 -2.962 1.00 0.00 C ATOM 149 NH1 ARG A 9 -10.235 -0.722 -1.847 1.00 0.00 N ATOM 150 NH2 ARG A 9 -10.243 -0.297 -4.098 1.00 0.00 N ATOM 0 H ARG A 9 -4.207 -3.116 -0.908 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.429 -0.823 -2.224 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.478 -1.561 -0.177 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.166 0.150 -0.387 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.607 -0.094 -2.834 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -5.977 -1.788 -2.581 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.847 -1.207 -1.099 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.436 0.494 -1.194 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.784 -0.101 -3.827 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.726 -0.838 -0.971 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.250 -0.822 -1.865 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.740 -0.085 -4.960 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -11.258 -0.398 -4.111 1.00 0.00 H new ATOM 164 N GLU A 10 -2.677 -0.715 0.982 1.00 0.00 N ATOM 165 CA GLU A 10 -1.848 -0.020 1.952 1.00 0.00 C ATOM 166 C GLU A 10 -0.375 -0.343 1.731 1.00 0.00 C ATOM 167 O GLU A 10 0.497 0.474 2.013 1.00 0.00 O ATOM 168 CB GLU A 10 -2.269 -0.379 3.372 1.00 0.00 C ATOM 169 CG GLU A 10 -2.095 -1.849 3.712 1.00 0.00 C ATOM 170 CD GLU A 10 -2.372 -2.148 5.169 1.00 0.00 C ATOM 171 OE1 GLU A 10 -3.556 -2.174 5.562 1.00 0.00 O ATOM 172 OE2 GLU A 10 -1.405 -2.382 5.929 1.00 0.00 O ATOM 0 H GLU A 10 -3.198 -1.507 1.359 1.00 0.00 H new ATOM 0 HA GLU A 10 -1.987 1.052 1.814 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -1.688 0.218 4.075 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.315 -0.105 3.511 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -2.764 -2.443 3.090 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.078 -2.156 3.469 1.00 0.00 H new ATOM 179 N GLU A 11 -0.109 -1.533 1.216 1.00 0.00 N ATOM 180 CA GLU A 11 1.257 -1.987 0.988 1.00 0.00 C ATOM 181 C GLU A 11 1.944 -1.105 -0.044 1.00 0.00 C ATOM 182 O GLU A 11 2.984 -0.505 0.229 1.00 0.00 O ATOM 183 CB GLU A 11 1.261 -3.444 0.520 1.00 0.00 C ATOM 184 CG GLU A 11 2.642 -3.971 0.171 1.00 0.00 C ATOM 185 CD GLU A 11 2.626 -5.444 -0.165 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.238 -5.799 -1.297 1.00 0.00 O ATOM 187 OE2 GLU A 11 2.995 -6.257 0.705 1.00 0.00 O ATOM 0 H GLU A 11 -0.825 -2.207 0.946 1.00 0.00 H new ATOM 0 HA GLU A 11 1.805 -1.918 1.927 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.831 -4.069 1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.615 -3.537 -0.353 1.00 0.00 H new ATOM 0 HG2 GLU A 11 3.038 -3.412 -0.676 1.00 0.00 H new ATOM 0 HG3 GLU A 11 3.317 -3.799 1.010 1.00 0.00 H new ATOM 194 N ARG A 12 1.335 -1.010 -1.215 1.00 0.00 N ATOM 195 CA ARG A 12 1.868 -0.196 -2.298 1.00 0.00 C ATOM 196 C ARG A 12 1.859 1.273 -1.911 1.00 0.00 C ATOM 197 O ARG A 12 2.683 2.061 -2.384 1.00 0.00 O ATOM 198 CB ARG A 12 1.072 -0.435 -3.574 1.00 0.00 C ATOM 199 CG ARG A 12 1.217 -1.854 -4.081 1.00 0.00 C ATOM 200 CD ARG A 12 0.528 -2.051 -5.414 1.00 0.00 C ATOM 201 NE ARG A 12 0.723 -3.407 -5.906 1.00 0.00 N ATOM 202 CZ ARG A 12 0.211 -3.877 -7.040 1.00 0.00 C ATOM 203 NH1 ARG A 12 -0.528 -3.091 -7.819 1.00 0.00 N ATOM 204 NH2 ARG A 12 0.445 -5.133 -7.398 1.00 0.00 N ATOM 0 H ARG A 12 0.464 -1.490 -1.442 1.00 0.00 H new ATOM 0 HA ARG A 12 2.902 -0.486 -2.484 1.00 0.00 H new ATOM 0 HB2 ARG A 12 0.019 -0.223 -3.388 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.406 0.260 -4.344 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.275 -2.098 -4.180 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.797 -2.545 -3.350 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -0.538 -1.848 -5.310 1.00 0.00 H new ATOM 0 HD3 ARG A 12 0.920 -1.337 -6.139 1.00 0.00 H new ATOM 0 HE ARG A 12 1.291 -4.040 -5.343 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.704 -2.124 -7.547 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.919 -3.456 -8.688 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.016 -5.735 -6.804 1.00 0.00 H new ATOM 0 HH22 ARG A 12 0.054 -5.497 -8.267 1.00 0.00 H new ATOM 218 N LYS A 13 0.915 1.629 -1.052 1.00 0.00 N ATOM 219 CA LYS A 13 0.831 2.968 -0.502 1.00 0.00 C ATOM 220 C LYS A 13 2.095 3.295 0.291 1.00 0.00 C ATOM 221 O LYS A 13 2.725 4.332 0.087 1.00 0.00 O ATOM 222 CB LYS A 13 -0.393 3.062 0.412 1.00 0.00 C ATOM 223 CG LYS A 13 -0.879 4.478 0.637 1.00 0.00 C ATOM 224 CD LYS A 13 -1.480 5.065 -0.626 1.00 0.00 C ATOM 225 CE LYS A 13 -1.667 6.564 -0.502 1.00 0.00 C ATOM 226 NZ LYS A 13 -2.627 6.924 0.574 1.00 0.00 N ATOM 0 H LYS A 13 0.188 0.996 -0.719 1.00 0.00 H new ATOM 0 HA LYS A 13 0.736 3.685 -1.318 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.203 2.474 -0.019 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.151 2.613 1.375 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.623 4.487 1.434 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.049 5.101 0.970 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -0.832 4.846 -1.475 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.441 4.592 -0.828 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -0.704 7.033 -0.299 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.022 6.964 -1.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -2.775 7.953 0.577 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -3.534 6.444 0.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -2.245 6.626 1.494 1.00 0.00 H new ATOM 240 N LYS A 14 2.469 2.393 1.188 1.00 0.00 N ATOM 241 CA LYS A 14 3.662 2.573 2.006 1.00 0.00 C ATOM 242 C LYS A 14 4.915 2.550 1.142 1.00 0.00 C ATOM 243 O LYS A 14 5.891 3.238 1.435 1.00 0.00 O ATOM 244 CB LYS A 14 3.748 1.479 3.071 1.00 0.00 C ATOM 245 CG LYS A 14 2.545 1.440 3.997 1.00 0.00 C ATOM 246 CD LYS A 14 2.504 0.150 4.794 1.00 0.00 C ATOM 247 CE LYS A 14 1.177 -0.016 5.510 1.00 0.00 C ATOM 248 NZ LYS A 14 1.083 -1.325 6.206 1.00 0.00 N ATOM 0 H LYS A 14 1.962 1.526 1.369 1.00 0.00 H new ATOM 0 HA LYS A 14 3.593 3.544 2.497 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.850 0.511 2.579 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.649 1.631 3.665 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.580 2.290 4.679 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.630 1.538 3.412 1.00 0.00 H new ATOM 0 HD2 LYS A 14 2.668 -0.697 4.127 1.00 0.00 H new ATOM 0 HD3 LYS A 14 3.315 0.144 5.522 1.00 0.00 H new ATOM 0 HE2 LYS A 14 1.052 0.790 6.233 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.363 0.072 4.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.083 -1.575 6.342 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 1.548 -2.057 5.632 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 1.553 -1.261 7.132 1.00 0.00 H new ATOM 262 N MET A 15 4.869 1.770 0.065 1.00 0.00 N ATOM 263 CA MET A 15 6.014 1.622 -0.828 1.00 0.00 C ATOM 264 C MET A 15 6.488 2.968 -1.354 1.00 0.00 C ATOM 265 O MET A 15 7.677 3.279 -1.297 1.00 0.00 O ATOM 266 CB MET A 15 5.680 0.706 -2.006 1.00 0.00 C ATOM 267 CG MET A 15 5.436 -0.739 -1.612 1.00 0.00 C ATOM 268 SD MET A 15 5.167 -1.810 -3.038 1.00 0.00 S ATOM 269 CE MET A 15 6.776 -1.742 -3.828 1.00 0.00 C ATOM 0 H MET A 15 4.049 1.230 -0.211 1.00 0.00 H new ATOM 0 HA MET A 15 6.816 1.172 -0.243 1.00 0.00 H new ATOM 0 HB2 MET A 15 4.793 1.089 -2.511 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.498 0.743 -2.725 1.00 0.00 H new ATOM 0 HG2 MET A 15 6.290 -1.106 -1.043 1.00 0.00 H new ATOM 0 HG3 MET A 15 4.568 -0.791 -0.954 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.898 -2.606 -4.481 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.854 -0.828 -4.417 1.00 0.00 H new ATOM 0 HE3 MET A 15 7.556 -1.750 -3.066 1.00 0.00 H new ATOM 279 N TRP A 16 5.562 3.765 -1.869 1.00 0.00 N ATOM 280 CA TRP A 16 5.925 5.050 -2.442 1.00 0.00 C ATOM 281 C TRP A 16 6.160 6.088 -1.345 1.00 0.00 C ATOM 282 O TRP A 16 7.034 6.946 -1.471 1.00 0.00 O ATOM 283 CB TRP A 16 4.867 5.525 -3.454 1.00 0.00 C ATOM 284 CG TRP A 16 3.578 6.009 -2.860 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.429 5.294 -2.700 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.304 7.326 -2.375 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.457 6.086 -2.143 1.00 0.00 N ATOM 288 CE2 TRP A 16 1.972 7.339 -1.930 1.00 0.00 C ATOM 289 CE3 TRP A 16 4.061 8.494 -2.270 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.382 8.478 -1.389 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.477 9.620 -1.733 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.150 9.606 -1.299 1.00 0.00 C ATOM 0 H TRP A 16 4.566 3.547 -1.901 1.00 0.00 H new ATOM 0 HA TRP A 16 6.862 4.926 -2.986 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.296 6.329 -4.052 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.647 4.704 -4.136 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.302 4.256 -2.972 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.506 5.791 -1.923 1.00 0.00 H new ATOM 0 HE3 TRP A 16 5.088 8.515 -2.604 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.356 8.471 -1.053 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.055 10.528 -1.646 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.721 10.506 -0.883 1.00 0.00 H new ATOM 303 N LEU A 17 5.399 5.982 -0.257 1.00 0.00 N ATOM 304 CA LEU A 17 5.507 6.922 0.857 1.00 0.00 C ATOM 305 C LEU A 17 6.899 6.866 1.475 1.00 0.00 C ATOM 306 O LEU A 17 7.579 7.885 1.611 1.00 0.00 O ATOM 307 CB LEU A 17 4.465 6.592 1.928 1.00 0.00 C ATOM 308 CG LEU A 17 3.053 7.111 1.658 1.00 0.00 C ATOM 309 CD1 LEU A 17 2.053 6.447 2.592 1.00 0.00 C ATOM 310 CD2 LEU A 17 3.006 8.621 1.833 1.00 0.00 C ATOM 0 H LEU A 17 4.699 5.252 -0.123 1.00 0.00 H new ATOM 0 HA LEU A 17 5.329 7.926 0.472 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.419 5.509 2.043 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.807 6.999 2.880 1.00 0.00 H new ATOM 0 HG LEU A 17 2.786 6.865 0.630 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.053 6.829 2.385 1.00 0.00 H new ATOM 0 HD12 LEU A 17 2.069 5.368 2.435 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.319 6.667 3.626 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.995 8.979 1.638 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.291 8.878 2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.698 9.090 1.134 1.00 0.00 H new ATOM 322 N LEU A 18 7.318 5.658 1.825 1.00 0.00 N ATOM 323 CA LEU A 18 8.594 5.440 2.491 1.00 0.00 C ATOM 324 C LEU A 18 9.758 5.677 1.536 1.00 0.00 C ATOM 325 O LEU A 18 10.855 6.046 1.958 1.00 0.00 O ATOM 326 CB LEU A 18 8.661 4.013 3.052 1.00 0.00 C ATOM 327 CG LEU A 18 7.952 3.774 4.398 1.00 0.00 C ATOM 328 CD1 LEU A 18 6.514 4.275 4.379 1.00 0.00 C ATOM 329 CD2 LEU A 18 7.975 2.294 4.738 1.00 0.00 C ATOM 0 H LEU A 18 6.785 4.805 1.656 1.00 0.00 H new ATOM 0 HA LEU A 18 8.673 6.153 3.312 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.232 3.335 2.314 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.710 3.739 3.165 1.00 0.00 H new ATOM 0 HG LEU A 18 8.491 4.338 5.160 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.050 4.087 5.347 1.00 0.00 H new ATOM 0 HD12 LEU A 18 6.504 5.345 4.174 1.00 0.00 H new ATOM 0 HD13 LEU A 18 5.957 3.752 3.602 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.472 2.132 5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.462 1.733 3.957 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.008 1.953 4.810 1.00 0.00 H new ATOM 341 N LYS A 19 9.509 5.482 0.247 1.00 0.00 N ATOM 342 CA LYS A 19 10.544 5.647 -0.762 1.00 0.00 C ATOM 343 C LYS A 19 10.903 7.123 -0.935 1.00 0.00 C ATOM 344 O LYS A 19 12.069 7.463 -1.124 1.00 0.00 O ATOM 345 CB LYS A 19 10.083 5.033 -2.092 1.00 0.00 C ATOM 346 CG LYS A 19 11.144 5.019 -3.189 1.00 0.00 C ATOM 347 CD LYS A 19 11.123 6.288 -4.035 1.00 0.00 C ATOM 348 CE LYS A 19 9.831 6.409 -4.829 1.00 0.00 C ATOM 349 NZ LYS A 19 9.845 7.582 -5.741 1.00 0.00 N ATOM 0 H LYS A 19 8.598 5.209 -0.123 1.00 0.00 H new ATOM 0 HA LYS A 19 11.442 5.124 -0.432 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.755 4.010 -1.910 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.216 5.587 -2.451 1.00 0.00 H new ATOM 0 HG2 LYS A 19 12.129 4.904 -2.737 1.00 0.00 H new ATOM 0 HG3 LYS A 19 10.986 4.154 -3.833 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.237 7.159 -3.389 1.00 0.00 H new ATOM 0 HD3 LYS A 19 11.972 6.285 -4.718 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.676 5.500 -5.410 1.00 0.00 H new ATOM 0 HE3 LYS A 19 8.990 6.495 -4.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 8.946 7.627 -6.263 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 9.967 8.453 -5.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 10.632 7.489 -6.415 1.00 0.00 H new ATOM 363 N ILE A 20 9.903 7.996 -0.854 1.00 0.00 N ATOM 364 CA ILE A 20 10.133 9.431 -1.007 1.00 0.00 C ATOM 365 C ILE A 20 10.973 9.975 0.144 1.00 0.00 C ATOM 366 O ILE A 20 11.841 10.832 -0.052 1.00 0.00 O ATOM 367 CB ILE A 20 8.801 10.215 -1.107 1.00 0.00 C ATOM 368 CG1 ILE A 20 8.079 9.858 -2.410 1.00 0.00 C ATOM 369 CG2 ILE A 20 9.043 11.718 -1.024 1.00 0.00 C ATOM 370 CD1 ILE A 20 6.785 10.615 -2.617 1.00 0.00 C ATOM 0 H ILE A 20 8.931 7.738 -0.684 1.00 0.00 H new ATOM 0 HA ILE A 20 10.680 9.571 -1.939 1.00 0.00 H new ATOM 0 HB ILE A 20 8.171 9.931 -0.264 1.00 0.00 H new ATOM 0 HG12 ILE A 20 8.744 10.058 -3.250 1.00 0.00 H new ATOM 0 HG13 ILE A 20 7.869 8.788 -2.417 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.091 12.244 -1.097 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.519 11.958 -0.073 1.00 0.00 H new ATOM 0 HG23 ILE A 20 9.692 12.028 -1.843 1.00 0.00 H new ATOM 0 HD11 ILE A 20 6.331 10.309 -3.560 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.101 10.397 -1.797 1.00 0.00 H new ATOM 0 HD13 ILE A 20 6.990 11.685 -2.643 1.00 0.00 H new ATOM 382 N SER A 21 10.735 9.456 1.335 1.00 0.00 N ATOM 383 CA SER A 21 11.467 9.888 2.514 1.00 0.00 C ATOM 384 C SER A 21 12.878 9.296 2.546 1.00 0.00 C ATOM 385 O SER A 21 13.726 9.733 3.324 1.00 0.00 O ATOM 386 CB SER A 21 10.685 9.509 3.773 1.00 0.00 C ATOM 387 OG SER A 21 10.026 8.262 3.609 1.00 0.00 O ATOM 0 H SER A 21 10.038 8.732 1.513 1.00 0.00 H new ATOM 0 HA SER A 21 11.575 10.972 2.476 1.00 0.00 H new ATOM 0 HB2 SER A 21 11.364 9.456 4.624 1.00 0.00 H new ATOM 0 HB3 SER A 21 9.952 10.284 3.997 1.00 0.00 H new ATOM 0 HG SER A 21 10.589 7.662 3.077 1.00 0.00 H new ATOM 393 N ASN A 22 13.129 8.313 1.692 1.00 0.00 N ATOM 394 CA ASN A 22 14.448 7.706 1.594 1.00 0.00 C ATOM 395 C ASN A 22 15.258 8.378 0.492 1.00 0.00 C ATOM 396 O ASN A 22 16.106 9.236 0.818 1.00 0.00 O ATOM 397 CB ASN A 22 14.334 6.200 1.328 1.00 0.00 C ATOM 398 CG ASN A 22 15.690 5.525 1.209 1.00 0.00 C ATOM 399 OD1 ASN A 22 16.248 5.407 0.119 1.00 0.00 O ATOM 400 ND2 ASN A 22 16.232 5.077 2.330 1.00 0.00 N ATOM 401 OXT ASN A 22 15.030 8.067 -0.695 1.00 0.00 O ATOM 0 H ASN A 22 12.435 7.919 1.057 1.00 0.00 H new ATOM 0 HA ASN A 22 14.963 7.848 2.544 1.00 0.00 H new ATOM 0 HB2 ASN A 22 13.769 5.734 2.135 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.770 6.038 0.410 1.00 0.00 H new ATOM 0 HD21 ASN A 22 17.142 4.616 2.308 1.00 0.00 H new ATOM 0 HD22 ASN A 22 15.740 5.193 3.216 1.00 0.00 H new TER 408 ASN A 22