USER MOD reduce.3.24.130724 H: found=0, std=0, add=208, rem=0, adj=7 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+ -156:sc= 1.27 (180deg=0.822) USER MOD Single : A 1 THR OG1 : rot -54:sc= 0.233 USER MOD Single : A 6 LYS NZ :NH3+ 157:sc= 0.805 (180deg=0.573) USER MOD Single : A 7 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0719) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 MET CE :methyl 158:sc= -0.172 (180deg=-0.769) USER MOD Single : A 19 LYS NZ :NH3+ 166:sc= 1.07 (180deg=0.76) USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=-0.097) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 1 -9.950 -11.273 -2.851 1.00 0.00 N ATOM 2 CA THR A 1 -11.165 -10.600 -2.348 1.00 0.00 C ATOM 3 C THR A 1 -10.911 -9.110 -2.148 1.00 0.00 C ATOM 4 O THR A 1 -9.828 -8.617 -2.473 1.00 0.00 O ATOM 5 CB THR A 1 -11.612 -11.208 -1.005 1.00 0.00 C ATOM 6 OG1 THR A 1 -10.571 -11.070 -0.030 1.00 0.00 O ATOM 7 CG2 THR A 1 -11.970 -12.676 -1.159 1.00 0.00 C ATOM 0 H1 THR A 1 -10.218 -12.142 -3.355 1.00 0.00 H new ATOM 0 H2 THR A 1 -9.445 -10.638 -3.501 1.00 0.00 H new ATOM 0 H3 THR A 1 -9.330 -11.513 -2.051 1.00 0.00 H new ATOM 0 HA THR A 1 -11.949 -10.743 -3.091 1.00 0.00 H new ATOM 0 HB THR A 1 -12.499 -10.668 -0.673 1.00 0.00 H new ATOM 0 HG1 THR A 1 -9.742 -11.460 -0.379 1.00 0.00 H new ATOM 0 HG21 THR A 1 -12.282 -13.078 -0.195 1.00 0.00 H new ATOM 0 HG22 THR A 1 -12.785 -12.779 -1.875 1.00 0.00 H new ATOM 0 HG23 THR A 1 -11.100 -13.227 -1.518 1.00 0.00 H new ATOM 17 N ASP A 2 -11.894 -8.396 -1.607 1.00 0.00 N ATOM 18 CA ASP A 2 -11.721 -6.981 -1.294 1.00 0.00 C ATOM 19 C ASP A 2 -10.685 -6.816 -0.197 1.00 0.00 C ATOM 20 O ASP A 2 -9.973 -5.814 -0.145 1.00 0.00 O ATOM 21 CB ASP A 2 -13.040 -6.337 -0.854 1.00 0.00 C ATOM 22 CG ASP A 2 -14.004 -6.118 -2.001 1.00 0.00 C ATOM 23 OD1 ASP A 2 -13.901 -5.075 -2.677 1.00 0.00 O ATOM 24 OD2 ASP A 2 -14.879 -6.982 -2.227 1.00 0.00 O ATOM 0 H ASP A 2 -12.814 -8.772 -1.377 1.00 0.00 H new ATOM 0 HA ASP A 2 -11.383 -6.479 -2.200 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -13.514 -6.970 -0.104 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -12.829 -5.380 -0.376 1.00 0.00 H new ATOM 29 N GLU A 3 -10.603 -7.812 0.677 1.00 0.00 N ATOM 30 CA GLU A 3 -9.615 -7.817 1.750 1.00 0.00 C ATOM 31 C GLU A 3 -8.206 -7.900 1.181 1.00 0.00 C ATOM 32 O GLU A 3 -7.285 -7.253 1.679 1.00 0.00 O ATOM 33 CB GLU A 3 -9.873 -8.980 2.708 1.00 0.00 C ATOM 34 CG GLU A 3 -10.850 -8.651 3.826 1.00 0.00 C ATOM 35 CD GLU A 3 -12.151 -8.056 3.329 1.00 0.00 C ATOM 36 OE1 GLU A 3 -12.209 -6.826 3.122 1.00 0.00 O ATOM 37 OE2 GLU A 3 -13.130 -8.808 3.153 1.00 0.00 O ATOM 0 H GLU A 3 -11.212 -8.630 0.664 1.00 0.00 H new ATOM 0 HA GLU A 3 -9.707 -6.883 2.305 1.00 0.00 H new ATOM 0 HB2 GLU A 3 -10.257 -9.827 2.140 1.00 0.00 H new ATOM 0 HB3 GLU A 3 -8.926 -9.294 3.147 1.00 0.00 H new ATOM 0 HG2 GLU A 3 -11.066 -9.559 4.390 1.00 0.00 H new ATOM 0 HG3 GLU A 3 -10.379 -7.951 4.517 1.00 0.00 H new ATOM 44 N ASP A 4 -8.047 -8.689 0.125 1.00 0.00 N ATOM 45 CA ASP A 4 -6.762 -8.780 -0.569 1.00 0.00 C ATOM 46 C ASP A 4 -6.405 -7.437 -1.180 1.00 0.00 C ATOM 47 O ASP A 4 -5.234 -7.057 -1.240 1.00 0.00 O ATOM 48 CB ASP A 4 -6.784 -9.843 -1.667 1.00 0.00 C ATOM 49 CG ASP A 4 -6.885 -11.248 -1.123 1.00 0.00 C ATOM 50 OD1 ASP A 4 -5.848 -11.816 -0.722 1.00 0.00 O ATOM 51 OD2 ASP A 4 -8.005 -11.795 -1.095 1.00 0.00 O ATOM 0 H ASP A 4 -8.785 -9.273 -0.270 1.00 0.00 H new ATOM 0 HA ASP A 4 -6.012 -9.067 0.168 1.00 0.00 H new ATOM 0 HB2 ASP A 4 -7.627 -9.655 -2.331 1.00 0.00 H new ATOM 0 HB3 ASP A 4 -5.879 -9.756 -2.268 1.00 0.00 H new ATOM 56 N VAL A 5 -7.427 -6.723 -1.632 1.00 0.00 N ATOM 57 CA VAL A 5 -7.240 -5.398 -2.190 1.00 0.00 C ATOM 58 C VAL A 5 -6.829 -4.414 -1.113 1.00 0.00 C ATOM 59 O VAL A 5 -5.837 -3.705 -1.262 1.00 0.00 O ATOM 60 CB VAL A 5 -8.503 -4.884 -2.897 1.00 0.00 C ATOM 61 CG1 VAL A 5 -8.312 -3.437 -3.319 1.00 0.00 C ATOM 62 CG2 VAL A 5 -8.814 -5.752 -4.097 1.00 0.00 C ATOM 0 H VAL A 5 -8.395 -7.044 -1.621 1.00 0.00 H new ATOM 0 HA VAL A 5 -6.446 -5.480 -2.932 1.00 0.00 H new ATOM 0 HB VAL A 5 -9.344 -4.934 -2.206 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -9.213 -3.082 -3.819 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -8.120 -2.824 -2.439 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -7.466 -3.366 -4.002 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -9.711 -5.380 -4.592 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -7.976 -5.723 -4.794 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -8.979 -6.779 -3.770 1.00 0.00 H new ATOM 72 N LYS A 6 -7.590 -4.387 -0.028 1.00 0.00 N ATOM 73 CA LYS A 6 -7.269 -3.537 1.109 1.00 0.00 C ATOM 74 C LYS A 6 -5.829 -3.766 1.541 1.00 0.00 C ATOM 75 O LYS A 6 -5.117 -2.829 1.902 1.00 0.00 O ATOM 76 CB LYS A 6 -8.202 -3.840 2.280 1.00 0.00 C ATOM 77 CG LYS A 6 -9.665 -3.537 2.008 1.00 0.00 C ATOM 78 CD LYS A 6 -10.507 -3.756 3.254 1.00 0.00 C ATOM 79 CE LYS A 6 -11.975 -3.457 3.002 1.00 0.00 C ATOM 80 NZ LYS A 6 -12.589 -4.436 2.068 1.00 0.00 N ATOM 0 H LYS A 6 -8.436 -4.945 0.089 1.00 0.00 H new ATOM 0 HA LYS A 6 -7.398 -2.497 0.809 1.00 0.00 H new ATOM 0 HB2 LYS A 6 -8.104 -4.893 2.544 1.00 0.00 H new ATOM 0 HB3 LYS A 6 -7.878 -3.263 3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 6 -9.770 -2.506 1.670 1.00 0.00 H new ATOM 0 HG3 LYS A 6 -10.029 -4.175 1.202 1.00 0.00 H new ATOM 0 HD2 LYS A 6 -10.398 -4.787 3.590 1.00 0.00 H new ATOM 0 HD3 LYS A 6 -10.139 -3.119 4.058 1.00 0.00 H new ATOM 0 HE2 LYS A 6 -12.516 -3.470 3.948 1.00 0.00 H new ATOM 0 HE3 LYS A 6 -12.075 -2.452 2.592 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 -13.619 -4.456 2.214 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 -12.383 -4.157 1.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 -12.195 -5.382 2.248 1.00 0.00 H new ATOM 94 N LYS A 7 -5.411 -5.021 1.460 1.00 0.00 N ATOM 95 CA LYS A 7 -4.075 -5.421 1.857 1.00 0.00 C ATOM 96 C LYS A 7 -3.021 -4.738 0.996 1.00 0.00 C ATOM 97 O LYS A 7 -2.134 -4.061 1.516 1.00 0.00 O ATOM 98 CB LYS A 7 -3.921 -6.937 1.749 1.00 0.00 C ATOM 99 CG LYS A 7 -2.598 -7.455 2.292 1.00 0.00 C ATOM 100 CD LYS A 7 -2.409 -8.937 2.002 1.00 0.00 C ATOM 101 CE LYS A 7 -3.572 -9.769 2.523 1.00 0.00 C ATOM 102 NZ LYS A 7 -3.775 -9.600 3.985 1.00 0.00 N ATOM 0 H LYS A 7 -5.990 -5.787 1.117 1.00 0.00 H new ATOM 0 HA LYS A 7 -3.929 -5.116 2.893 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -4.738 -7.416 2.288 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -4.015 -7.230 0.703 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -1.777 -6.891 1.849 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.556 -7.287 3.368 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -2.308 -9.087 0.927 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -1.482 -9.281 2.460 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -4.483 -9.485 1.997 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -3.391 -10.821 2.303 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -4.472 -10.295 4.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.872 -9.748 4.480 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -4.123 -8.639 4.178 1.00 0.00 H new ATOM 116 N TRP A 8 -3.122 -4.909 -0.321 1.00 0.00 N ATOM 117 CA TRP A 8 -2.107 -4.379 -1.216 1.00 0.00 C ATOM 118 C TRP A 8 -2.211 -2.874 -1.315 1.00 0.00 C ATOM 119 O TRP A 8 -1.202 -2.195 -1.503 1.00 0.00 O ATOM 120 CB TRP A 8 -2.184 -5.018 -2.615 1.00 0.00 C ATOM 121 CG TRP A 8 -3.319 -4.551 -3.483 1.00 0.00 C ATOM 122 CD1 TRP A 8 -4.470 -5.219 -3.728 1.00 0.00 C ATOM 123 CD2 TRP A 8 -3.400 -3.334 -4.237 1.00 0.00 C ATOM 124 NE1 TRP A 8 -5.268 -4.502 -4.584 1.00 0.00 N ATOM 125 CE2 TRP A 8 -4.632 -3.340 -4.910 1.00 0.00 C ATOM 126 CE3 TRP A 8 -2.553 -2.243 -4.401 1.00 0.00 C ATOM 127 CZ2 TRP A 8 -5.033 -2.298 -5.737 1.00 0.00 C ATOM 128 CZ3 TRP A 8 -2.952 -1.205 -5.221 1.00 0.00 C ATOM 129 CH2 TRP A 8 -4.184 -1.241 -5.881 1.00 0.00 C ATOM 0 H TRP A 8 -3.886 -5.403 -0.782 1.00 0.00 H new ATOM 0 HA TRP A 8 -1.137 -4.635 -0.791 1.00 0.00 H new ATOM 0 HB2 TRP A 8 -1.247 -4.821 -3.136 1.00 0.00 H new ATOM 0 HB3 TRP A 8 -2.262 -6.099 -2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 8 -4.725 -6.181 -3.309 1.00 0.00 H new ATOM 0 HE1 TRP A 8 -6.186 -4.791 -4.921 1.00 0.00 H new ATOM 0 HE3 TRP A 8 -1.599 -2.208 -3.896 1.00 0.00 H new ATOM 0 HZ2 TRP A 8 -5.984 -2.324 -6.248 1.00 0.00 H new ATOM 0 HZ3 TRP A 8 -2.302 -0.353 -5.354 1.00 0.00 H new ATOM 0 HH2 TRP A 8 -4.469 -0.416 -6.517 1.00 0.00 H new ATOM 140 N ARG A 9 -3.427 -2.352 -1.191 1.00 0.00 N ATOM 141 CA ARG A 9 -3.645 -0.927 -1.352 1.00 0.00 C ATOM 142 C ARG A 9 -2.821 -0.143 -0.348 1.00 0.00 C ATOM 143 O ARG A 9 -2.045 0.741 -0.713 1.00 0.00 O ATOM 144 CB ARG A 9 -5.120 -0.563 -1.206 1.00 0.00 C ATOM 145 CG ARG A 9 -5.959 -0.864 -2.431 1.00 0.00 C ATOM 146 CD ARG A 9 -7.305 -0.165 -2.354 1.00 0.00 C ATOM 147 NE ARG A 9 -7.967 -0.378 -1.069 1.00 0.00 N ATOM 148 CZ ARG A 9 -9.288 -0.357 -0.889 1.00 0.00 C ATOM 149 NH1 ARG A 9 -10.106 -0.190 -1.923 1.00 0.00 N ATOM 150 NH2 ARG A 9 -9.788 -0.502 0.330 1.00 0.00 N ATOM 0 H ARG A 9 -4.267 -2.892 -0.981 1.00 0.00 H new ATOM 0 HA ARG A 9 -3.328 -0.663 -2.361 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -5.533 -1.104 -0.355 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -5.199 0.500 -0.977 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -5.429 -0.542 -3.327 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -6.109 -1.940 -2.518 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -7.167 0.904 -2.516 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -7.947 -0.529 -3.156 1.00 0.00 H new ATOM 0 HE ARG A 9 -7.379 -0.555 -0.255 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -9.724 -0.077 -2.862 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -11.115 -0.175 -1.777 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -9.163 -0.629 1.126 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -10.798 -0.487 0.472 1.00 0.00 H new ATOM 164 N GLU A 10 -2.978 -0.491 0.916 1.00 0.00 N ATOM 165 CA GLU A 10 -2.256 0.176 1.983 1.00 0.00 C ATOM 166 C GLU A 10 -0.785 -0.240 1.995 1.00 0.00 C ATOM 167 O GLU A 10 0.084 0.537 2.391 1.00 0.00 O ATOM 168 CB GLU A 10 -2.927 -0.097 3.327 1.00 0.00 C ATOM 169 CG GLU A 10 -2.896 -1.552 3.766 1.00 0.00 C ATOM 170 CD GLU A 10 -3.712 -1.793 5.020 1.00 0.00 C ATOM 171 OE1 GLU A 10 -3.390 -1.197 6.068 1.00 0.00 O ATOM 172 OE2 GLU A 10 -4.681 -2.582 4.966 1.00 0.00 O ATOM 0 H GLU A 10 -3.602 -1.235 1.229 1.00 0.00 H new ATOM 0 HA GLU A 10 -2.286 1.251 1.803 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -2.441 0.510 4.091 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -3.965 0.230 3.273 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -3.277 -2.180 2.961 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.864 -1.853 3.944 1.00 0.00 H new ATOM 179 N GLU A 11 -0.507 -1.463 1.546 1.00 0.00 N ATOM 180 CA GLU A 11 0.865 -1.946 1.453 1.00 0.00 C ATOM 181 C GLU A 11 1.650 -1.095 0.459 1.00 0.00 C ATOM 182 O GLU A 11 2.694 -0.532 0.793 1.00 0.00 O ATOM 183 CB GLU A 11 0.887 -3.414 1.018 1.00 0.00 C ATOM 184 CG GLU A 11 2.277 -4.029 0.997 1.00 0.00 C ATOM 185 CD GLU A 11 2.932 -4.028 2.364 1.00 0.00 C ATOM 186 OE1 GLU A 11 2.488 -4.799 3.239 1.00 0.00 O ATOM 187 OE2 GLU A 11 3.883 -3.248 2.577 1.00 0.00 O ATOM 0 H GLU A 11 -1.213 -2.134 1.242 1.00 0.00 H new ATOM 0 HA GLU A 11 1.330 -1.868 2.436 1.00 0.00 H new ATOM 0 HB2 GLU A 11 0.255 -3.992 1.692 1.00 0.00 H new ATOM 0 HB3 GLU A 11 0.450 -3.495 0.023 1.00 0.00 H new ATOM 0 HG2 GLU A 11 2.212 -5.053 0.629 1.00 0.00 H new ATOM 0 HG3 GLU A 11 2.904 -3.478 0.297 1.00 0.00 H new ATOM 194 N ARG A 12 1.123 -0.988 -0.758 1.00 0.00 N ATOM 195 CA ARG A 12 1.745 -0.184 -1.803 1.00 0.00 C ATOM 196 C ARG A 12 1.750 1.285 -1.418 1.00 0.00 C ATOM 197 O ARG A 12 2.641 2.036 -1.821 1.00 0.00 O ATOM 198 CB ARG A 12 1.031 -0.376 -3.143 1.00 0.00 C ATOM 199 CG ARG A 12 1.276 -1.737 -3.774 1.00 0.00 C ATOM 200 CD ARG A 12 0.678 -1.830 -5.172 1.00 0.00 C ATOM 201 NE ARG A 12 1.247 -0.842 -6.086 1.00 0.00 N ATOM 202 CZ ARG A 12 0.848 -0.684 -7.348 1.00 0.00 C ATOM 203 NH1 ARG A 12 -0.100 -1.466 -7.853 1.00 0.00 N ATOM 204 NH2 ARG A 12 1.403 0.251 -8.105 1.00 0.00 N ATOM 0 H ARG A 12 0.261 -1.452 -1.045 1.00 0.00 H new ATOM 0 HA ARG A 12 2.776 -0.520 -1.913 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -0.041 -0.240 -2.997 1.00 0.00 H new ATOM 0 HB3 ARG A 12 1.359 0.400 -3.834 1.00 0.00 H new ATOM 0 HG2 ARG A 12 2.348 -1.926 -3.824 1.00 0.00 H new ATOM 0 HG3 ARG A 12 0.845 -2.513 -3.142 1.00 0.00 H new ATOM 0 HD2 ARG A 12 0.847 -2.830 -5.571 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -0.401 -1.688 -5.113 1.00 0.00 H new ATOM 0 HE ARG A 12 1.992 -0.239 -5.738 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -0.525 -2.190 -7.275 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -0.403 -1.342 -8.819 1.00 0.00 H new ATOM 0 HH21 ARG A 12 2.135 0.849 -7.722 1.00 0.00 H new ATOM 0 HH22 ARG A 12 1.098 0.373 -9.071 1.00 0.00 H new ATOM 218 N LYS A 13 0.756 1.689 -0.640 1.00 0.00 N ATOM 219 CA LYS A 13 0.687 3.051 -0.138 1.00 0.00 C ATOM 220 C LYS A 13 1.929 3.354 0.690 1.00 0.00 C ATOM 221 O LYS A 13 2.616 4.349 0.469 1.00 0.00 O ATOM 222 CB LYS A 13 -0.563 3.243 0.719 1.00 0.00 C ATOM 223 CG LYS A 13 -1.191 4.616 0.571 1.00 0.00 C ATOM 224 CD LYS A 13 -1.859 4.760 -0.785 1.00 0.00 C ATOM 225 CE LYS A 13 -2.395 6.160 -1.005 1.00 0.00 C ATOM 226 NZ LYS A 13 -3.177 6.255 -2.265 1.00 0.00 N ATOM 0 H LYS A 13 -0.015 1.090 -0.343 1.00 0.00 H new ATOM 0 HA LYS A 13 0.637 3.735 -0.985 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -1.298 2.485 0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -0.305 3.081 1.766 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -1.925 4.772 1.361 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -0.427 5.385 0.689 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.143 4.518 -1.570 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -2.675 4.042 -0.866 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -3.025 6.445 -0.163 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -1.566 6.867 -1.037 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -3.528 7.227 -2.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -2.568 6.007 -3.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -3.982 5.598 -2.224 1.00 0.00 H new ATOM 240 N LYS A 14 2.226 2.471 1.630 1.00 0.00 N ATOM 241 CA LYS A 14 3.406 2.618 2.464 1.00 0.00 C ATOM 242 C LYS A 14 4.676 2.477 1.633 1.00 0.00 C ATOM 243 O LYS A 14 5.700 3.071 1.950 1.00 0.00 O ATOM 244 CB LYS A 14 3.383 1.584 3.584 1.00 0.00 C ATOM 245 CG LYS A 14 2.148 1.685 4.460 1.00 0.00 C ATOM 246 CD LYS A 14 2.095 0.563 5.477 1.00 0.00 C ATOM 247 CE LYS A 14 3.239 0.655 6.474 1.00 0.00 C ATOM 248 NZ LYS A 14 3.191 -0.436 7.481 1.00 0.00 N ATOM 0 H LYS A 14 1.665 1.644 1.834 1.00 0.00 H new ATOM 0 HA LYS A 14 3.400 3.615 2.904 1.00 0.00 H new ATOM 0 HB2 LYS A 14 3.433 0.585 3.150 1.00 0.00 H new ATOM 0 HB3 LYS A 14 4.272 1.707 4.203 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.144 2.645 4.976 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.255 1.654 3.836 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.144 0.599 6.009 1.00 0.00 H new ATOM 0 HD3 LYS A 14 2.137 -0.397 4.963 1.00 0.00 H new ATOM 0 HE2 LYS A 14 4.189 0.614 5.940 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.200 1.619 6.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 3.989 -0.335 8.141 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.296 -0.382 8.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.254 -1.356 7.000 1.00 0.00 H new ATOM 262 N MET A 15 4.602 1.699 0.556 1.00 0.00 N ATOM 263 CA MET A 15 5.759 1.485 -0.309 1.00 0.00 C ATOM 264 C MET A 15 6.244 2.798 -0.909 1.00 0.00 C ATOM 265 O MET A 15 7.440 3.089 -0.889 1.00 0.00 O ATOM 266 CB MET A 15 5.442 0.498 -1.434 1.00 0.00 C ATOM 267 CG MET A 15 5.204 -0.925 -0.960 1.00 0.00 C ATOM 268 SD MET A 15 4.930 -2.076 -2.320 1.00 0.00 S ATOM 269 CE MET A 15 6.521 -2.008 -3.142 1.00 0.00 C ATOM 0 H MET A 15 3.757 1.208 0.262 1.00 0.00 H new ATOM 0 HA MET A 15 6.548 1.064 0.313 1.00 0.00 H new ATOM 0 HB2 MET A 15 4.558 0.844 -1.969 1.00 0.00 H new ATOM 0 HB3 MET A 15 6.266 0.499 -2.147 1.00 0.00 H new ATOM 0 HG2 MET A 15 6.062 -1.257 -0.376 1.00 0.00 H new ATOM 0 HG3 MET A 15 4.340 -0.942 -0.295 1.00 0.00 H new ATOM 0 HE1 MET A 15 6.662 -2.910 -3.738 1.00 0.00 H new ATOM 0 HE2 MET A 15 6.557 -1.134 -3.793 1.00 0.00 H new ATOM 0 HE3 MET A 15 7.313 -1.938 -2.396 1.00 0.00 H new ATOM 279 N TRP A 16 5.321 3.597 -1.439 1.00 0.00 N ATOM 280 CA TRP A 16 5.704 4.861 -2.052 1.00 0.00 C ATOM 281 C TRP A 16 5.978 5.914 -0.978 1.00 0.00 C ATOM 282 O TRP A 16 6.844 6.769 -1.154 1.00 0.00 O ATOM 283 CB TRP A 16 4.649 5.349 -3.064 1.00 0.00 C ATOM 284 CG TRP A 16 3.375 5.876 -2.472 1.00 0.00 C ATOM 285 CD1 TRP A 16 2.194 5.208 -2.330 1.00 0.00 C ATOM 286 CD2 TRP A 16 3.150 7.198 -1.968 1.00 0.00 C ATOM 287 NE1 TRP A 16 1.255 6.029 -1.758 1.00 0.00 N ATOM 288 CE2 TRP A 16 1.819 7.255 -1.526 1.00 0.00 C ATOM 289 CE3 TRP A 16 3.952 8.336 -1.841 1.00 0.00 C ATOM 290 CZ2 TRP A 16 1.271 8.407 -0.969 1.00 0.00 C ATOM 291 CZ3 TRP A 16 3.408 9.474 -1.286 1.00 0.00 C ATOM 292 CH2 TRP A 16 2.081 9.502 -0.858 1.00 0.00 C ATOM 0 H TRP A 16 4.321 3.395 -1.456 1.00 0.00 H new ATOM 0 HA TRP A 16 6.625 4.696 -2.612 1.00 0.00 H new ATOM 0 HB2 TRP A 16 5.095 6.133 -3.677 1.00 0.00 H new ATOM 0 HB3 TRP A 16 4.404 4.523 -3.732 1.00 0.00 H new ATOM 0 HD1 TRP A 16 2.023 4.183 -2.625 1.00 0.00 H new ATOM 0 HE1 TRP A 16 0.293 5.768 -1.541 1.00 0.00 H new ATOM 0 HE3 TRP A 16 4.980 8.323 -2.172 1.00 0.00 H new ATOM 0 HZ2 TRP A 16 0.244 8.434 -0.637 1.00 0.00 H new ATOM 0 HZ3 TRP A 16 4.019 10.358 -1.181 1.00 0.00 H new ATOM 0 HH2 TRP A 16 1.684 10.410 -0.429 1.00 0.00 H new ATOM 303 N LEU A 17 5.255 5.826 0.138 1.00 0.00 N ATOM 304 CA LEU A 17 5.440 6.747 1.259 1.00 0.00 C ATOM 305 C LEU A 17 6.844 6.609 1.839 1.00 0.00 C ATOM 306 O LEU A 17 7.493 7.597 2.187 1.00 0.00 O ATOM 307 CB LEU A 17 4.409 6.465 2.354 1.00 0.00 C ATOM 308 CG LEU A 17 3.007 7.009 2.091 1.00 0.00 C ATOM 309 CD1 LEU A 17 2.008 6.388 3.053 1.00 0.00 C ATOM 310 CD2 LEU A 17 2.997 8.522 2.235 1.00 0.00 C ATOM 0 H LEU A 17 4.532 5.123 0.290 1.00 0.00 H new ATOM 0 HA LEU A 17 5.305 7.763 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 17 4.341 5.386 2.496 1.00 0.00 H new ATOM 0 HB3 LEU A 17 4.774 6.887 3.290 1.00 0.00 H new ATOM 0 HG LEU A 17 2.719 6.748 1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 17 1.014 6.786 2.852 1.00 0.00 H new ATOM 0 HD12 LEU A 17 1.999 5.306 2.920 1.00 0.00 H new ATOM 0 HD13 LEU A 17 2.294 6.625 4.078 1.00 0.00 H new ATOM 0 HD21 LEU A 17 1.992 8.899 2.045 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.301 8.793 3.246 1.00 0.00 H new ATOM 0 HD23 LEU A 17 3.690 8.960 1.517 1.00 0.00 H new ATOM 322 N LEU A 18 7.301 5.368 1.941 1.00 0.00 N ATOM 323 CA LEU A 18 8.634 5.070 2.450 1.00 0.00 C ATOM 324 C LEU A 18 9.691 5.363 1.396 1.00 0.00 C ATOM 325 O LEU A 18 10.870 5.527 1.713 1.00 0.00 O ATOM 326 CB LEU A 18 8.722 3.603 2.881 1.00 0.00 C ATOM 327 CG LEU A 18 8.296 3.298 4.324 1.00 0.00 C ATOM 328 CD1 LEU A 18 6.946 3.917 4.654 1.00 0.00 C ATOM 329 CD2 LEU A 18 8.249 1.796 4.541 1.00 0.00 C ATOM 0 H LEU A 18 6.762 4.544 1.675 1.00 0.00 H new ATOM 0 HA LEU A 18 8.818 5.708 3.315 1.00 0.00 H new ATOM 0 HB2 LEU A 18 8.103 3.010 2.208 1.00 0.00 H new ATOM 0 HB3 LEU A 18 9.750 3.267 2.748 1.00 0.00 H new ATOM 0 HG LEU A 18 9.035 3.740 4.993 1.00 0.00 H new ATOM 0 HD11 LEU A 18 6.679 3.679 5.684 1.00 0.00 H new ATOM 0 HD12 LEU A 18 7.003 4.999 4.534 1.00 0.00 H new ATOM 0 HD13 LEU A 18 6.188 3.517 3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 18 7.946 1.586 5.567 1.00 0.00 H new ATOM 0 HD22 LEU A 18 7.531 1.351 3.852 1.00 0.00 H new ATOM 0 HD23 LEU A 18 9.236 1.371 4.360 1.00 0.00 H new ATOM 341 N LYS A 19 9.265 5.437 0.144 1.00 0.00 N ATOM 342 CA LYS A 19 10.183 5.709 -0.947 1.00 0.00 C ATOM 343 C LYS A 19 10.145 7.188 -1.319 1.00 0.00 C ATOM 344 O LYS A 19 10.520 7.571 -2.424 1.00 0.00 O ATOM 345 CB LYS A 19 9.844 4.859 -2.172 1.00 0.00 C ATOM 346 CG LYS A 19 11.055 4.538 -3.035 1.00 0.00 C ATOM 347 CD LYS A 19 10.660 4.215 -4.467 1.00 0.00 C ATOM 348 CE LYS A 19 10.295 5.474 -5.239 1.00 0.00 C ATOM 349 NZ LYS A 19 11.469 6.372 -5.422 1.00 0.00 N ATOM 0 H LYS A 19 8.293 5.313 -0.139 1.00 0.00 H new ATOM 0 HA LYS A 19 11.187 5.451 -0.612 1.00 0.00 H new ATOM 0 HB2 LYS A 19 9.384 3.927 -1.843 1.00 0.00 H new ATOM 0 HB3 LYS A 19 9.104 5.384 -2.777 1.00 0.00 H new ATOM 0 HG2 LYS A 19 11.740 5.386 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 19 11.592 3.692 -2.607 1.00 0.00 H new ATOM 0 HD2 LYS A 19 11.484 3.705 -4.967 1.00 0.00 H new ATOM 0 HD3 LYS A 19 9.814 3.528 -4.467 1.00 0.00 H new ATOM 0 HE2 LYS A 19 9.893 5.198 -6.214 1.00 0.00 H new ATOM 0 HE3 LYS A 19 9.507 6.009 -4.709 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 11.248 7.090 -6.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 11.691 6.842 -4.521 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 12.289 5.812 -5.731 1.00 0.00 H new ATOM 363 N ILE A 20 9.669 8.020 -0.404 1.00 0.00 N ATOM 364 CA ILE A 20 9.690 9.459 -0.617 1.00 0.00 C ATOM 365 C ILE A 20 11.089 9.990 -0.344 1.00 0.00 C ATOM 366 O ILE A 20 11.594 10.859 -1.056 1.00 0.00 O ATOM 367 CB ILE A 20 8.655 10.189 0.273 1.00 0.00 C ATOM 368 CG1 ILE A 20 7.233 9.799 -0.138 1.00 0.00 C ATOM 369 CG2 ILE A 20 8.826 11.697 0.176 1.00 0.00 C ATOM 370 CD1 ILE A 20 6.893 10.174 -1.564 1.00 0.00 C ATOM 0 H ILE A 20 9.267 7.726 0.486 1.00 0.00 H new ATOM 0 HA ILE A 20 9.417 9.653 -1.654 1.00 0.00 H new ATOM 0 HB ILE A 20 8.824 9.887 1.307 1.00 0.00 H new ATOM 0 HG12 ILE A 20 7.110 8.723 -0.014 1.00 0.00 H new ATOM 0 HG13 ILE A 20 6.524 10.281 0.535 1.00 0.00 H new ATOM 0 HG21 ILE A 20 8.088 12.188 0.810 1.00 0.00 H new ATOM 0 HG22 ILE A 20 9.828 11.972 0.506 1.00 0.00 H new ATOM 0 HG23 ILE A 20 8.685 12.013 -0.857 1.00 0.00 H new ATOM 0 HD11 ILE A 20 5.871 9.868 -1.787 1.00 0.00 H new ATOM 0 HD12 ILE A 20 6.984 11.253 -1.688 1.00 0.00 H new ATOM 0 HD13 ILE A 20 7.579 9.671 -2.246 1.00 0.00 H new ATOM 382 N SER A 21 11.719 9.434 0.676 1.00 0.00 N ATOM 383 CA SER A 21 13.086 9.783 1.012 1.00 0.00 C ATOM 384 C SER A 21 14.049 9.147 0.007 1.00 0.00 C ATOM 385 O SER A 21 15.121 9.686 -0.277 1.00 0.00 O ATOM 386 CB SER A 21 13.404 9.317 2.437 1.00 0.00 C ATOM 387 OG SER A 21 14.659 9.804 2.878 1.00 0.00 O ATOM 0 H SER A 21 11.301 8.734 1.289 1.00 0.00 H new ATOM 0 HA SER A 21 13.205 10.865 0.965 1.00 0.00 H new ATOM 0 HB2 SER A 21 12.622 9.659 3.115 1.00 0.00 H new ATOM 0 HB3 SER A 21 13.403 8.228 2.473 1.00 0.00 H new ATOM 0 HG SER A 21 14.830 9.490 3.790 1.00 0.00 H new ATOM 393 N ASN A 22 13.648 8.003 -0.542 1.00 0.00 N ATOM 394 CA ASN A 22 14.472 7.277 -1.499 1.00 0.00 C ATOM 395 C ASN A 22 14.058 7.612 -2.926 1.00 0.00 C ATOM 396 O ASN A 22 13.048 7.063 -3.403 1.00 0.00 O ATOM 397 CB ASN A 22 14.370 5.767 -1.259 1.00 0.00 C ATOM 398 CG ASN A 22 15.169 4.958 -2.264 1.00 0.00 C ATOM 399 OD1 ASN A 22 14.650 4.538 -3.298 1.00 0.00 O ATOM 400 ND2 ASN A 22 16.437 4.729 -1.969 1.00 0.00 N ATOM 401 OXT ASN A 22 14.748 8.430 -3.567 1.00 0.00 O ATOM 0 H ASN A 22 12.753 7.559 -0.338 1.00 0.00 H new ATOM 0 HA ASN A 22 15.509 7.583 -1.358 1.00 0.00 H new ATOM 0 HB2 ASN A 22 14.722 5.539 -0.253 1.00 0.00 H new ATOM 0 HB3 ASN A 22 13.324 5.466 -1.306 1.00 0.00 H new ATOM 0 HD21 ASN A 22 17.020 4.188 -2.608 1.00 0.00 H new ATOM 0 HD22 ASN A 22 16.833 5.093 -1.102 1.00 0.00 H new TER 408 ASN A 22