USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 231 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 5 GLN : amide:sc= -0.965 X(o=-0.96,f=-0.96) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.384 USER MOD Single : A 17 GLN : amide:sc=-0.00573 X(o=-0.0057,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 145:sc= 0.267 (180deg=0.0075) USER MOD Single : A 26 GLN : amide:sc= 0.894 K(o=0.89,f=-0.89) USER MOD Single : A 28 GLN : amide:sc= -0.495 X(o=-0.49,f=-0.0056) USER MOD Single : A 29 MET CE :methyl -114:sc= 0 (180deg=-0.52) USER MOD Single : A 30 LYS NZ :NH3+ 173:sc= 0.103 (180deg=0.0536) USER MOD Single : A 31 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -8.580 -5.835 0.573 1.00 0.00 N ATOM 75 CA GLN A 5 -9.085 -5.994 1.926 1.00 0.00 C ATOM 76 C GLN A 5 -7.991 -6.450 2.901 1.00 0.00 C ATOM 77 O GLN A 5 -7.864 -5.887 3.986 1.00 0.00 O ATOM 78 CB GLN A 5 -10.279 -6.942 1.878 1.00 0.00 C ATOM 79 CG GLN A 5 -11.512 -6.167 1.407 1.00 0.00 C ATOM 80 CD GLN A 5 -11.408 -5.659 -0.032 1.00 0.00 C ATOM 81 OE1 GLN A 5 -11.360 -6.453 -0.968 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.355 -4.337 -0.220 1.00 0.00 N ATOM 0 HA GLN A 5 -9.415 -5.031 2.316 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.074 -7.771 1.201 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.458 -7.372 2.863 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.388 -6.809 1.493 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.672 -5.318 2.072 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.397 -3.706 0.580 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.272 -3.959 -1.164 1.00 0.00 H new ATOM 91 N ASP A 6 -7.193 -7.457 2.519 1.00 0.00 N ATOM 92 CA ASP A 6 -6.026 -7.908 3.285 1.00 0.00 C ATOM 93 C ASP A 6 -5.034 -6.766 3.501 1.00 0.00 C ATOM 94 O ASP A 6 -4.471 -6.599 4.578 1.00 0.00 O ATOM 95 CB ASP A 6 -5.326 -9.067 2.557 1.00 0.00 C ATOM 96 CG ASP A 6 -4.883 -10.153 3.533 1.00 0.00 C ATOM 97 OD1 ASP A 6 -5.436 -11.249 3.512 1.00 0.00 O ATOM 98 OD2 ASP A 6 -3.873 -9.809 4.383 1.00 0.00 O ATOM 0 H ASP A 6 -7.343 -7.986 1.660 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.378 -8.251 4.258 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.002 -9.495 1.817 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.460 -8.688 2.015 1.00 0.00 H new ATOM 104 N PHE A 7 -4.855 -5.979 2.443 1.00 0.00 N ATOM 105 CA PHE A 7 -4.117 -4.738 2.398 1.00 0.00 C ATOM 106 C PHE A 7 -4.653 -3.839 3.496 1.00 0.00 C ATOM 107 O PHE A 7 -3.887 -3.490 4.377 1.00 0.00 O ATOM 108 CB PHE A 7 -4.241 -4.155 0.980 1.00 0.00 C ATOM 109 CG PHE A 7 -3.858 -2.701 0.804 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.731 -1.685 1.222 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.609 -2.360 0.251 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.387 -0.341 1.014 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.310 -1.024 -0.048 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.222 -0.018 0.298 1.00 0.00 C ATOM 0 H PHE A 7 -5.254 -6.217 1.535 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.051 -4.865 2.586 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.621 -4.753 0.312 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.273 -4.277 0.652 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.665 -1.937 1.702 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.878 -3.131 0.056 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.017 0.445 1.404 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.383 -0.771 -0.542 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.029 1.006 0.014 1.00 0.00 H new ATOM 124 N VAL A 8 -5.949 -3.515 3.509 1.00 0.00 N ATOM 125 CA VAL A 8 -6.510 -2.670 4.557 1.00 0.00 C ATOM 126 C VAL A 8 -6.288 -3.272 5.949 1.00 0.00 C ATOM 127 O VAL A 8 -6.053 -2.523 6.895 1.00 0.00 O ATOM 128 CB VAL A 8 -7.990 -2.365 4.257 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.801 -2.007 5.511 1.00 0.00 C ATOM 130 CG2 VAL A 8 -8.052 -1.214 3.245 1.00 0.00 C ATOM 0 H VAL A 8 -6.623 -3.825 2.809 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.980 -1.718 4.563 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.442 -3.270 3.852 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.834 -1.804 5.230 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.773 -2.841 6.213 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.372 -1.122 5.981 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.093 -0.983 3.020 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.568 -0.333 3.666 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.539 -1.507 2.329 1.00 0.00 H new ATOM 140 N SER A 9 -6.321 -4.604 6.082 1.00 0.00 N ATOM 141 CA SER A 9 -6.085 -5.254 7.367 1.00 0.00 C ATOM 142 C SER A 9 -4.652 -5.006 7.861 1.00 0.00 C ATOM 143 O SER A 9 -4.440 -4.732 9.040 1.00 0.00 O ATOM 144 CB SER A 9 -6.408 -6.749 7.270 1.00 0.00 C ATOM 145 OG SER A 9 -6.391 -7.333 8.555 1.00 0.00 O ATOM 0 H SER A 9 -6.509 -5.248 5.313 1.00 0.00 H new ATOM 0 HA SER A 9 -6.753 -4.815 8.108 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.387 -6.889 6.811 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.681 -7.245 6.627 1.00 0.00 H new ATOM 0 HG SER A 9 -6.600 -8.288 8.483 1.00 0.00 H new ATOM 151 N VAL A 10 -3.672 -5.093 6.953 1.00 0.00 N ATOM 152 CA VAL A 10 -2.247 -4.961 7.246 1.00 0.00 C ATOM 153 C VAL A 10 -1.831 -3.489 7.353 1.00 0.00 C ATOM 154 O VAL A 10 -0.954 -3.152 8.146 1.00 0.00 O ATOM 155 CB VAL A 10 -1.449 -5.710 6.158 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.059 -5.433 6.232 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.668 -7.224 6.290 1.00 0.00 C ATOM 0 H VAL A 10 -3.859 -5.263 5.965 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.030 -5.407 8.216 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.818 -5.344 5.200 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.570 -5.986 5.443 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.240 -4.366 6.103 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.440 -5.750 7.203 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.100 -7.742 5.517 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.331 -7.556 7.272 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.728 -7.450 6.174 1.00 0.00 H new ATOM 167 N PHE A 11 -2.430 -2.617 6.535 1.00 0.00 N ATOM 168 CA PHE A 11 -2.061 -1.223 6.385 1.00 0.00 C ATOM 169 C PHE A 11 -2.729 -0.396 7.473 1.00 0.00 C ATOM 170 O PHE A 11 -2.097 0.480 8.060 1.00 0.00 O ATOM 171 CB PHE A 11 -2.491 -0.746 4.988 1.00 0.00 C ATOM 172 CG PHE A 11 -1.483 -1.056 3.891 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.078 -2.382 3.633 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.938 -0.009 3.126 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.160 -2.659 2.610 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.025 -0.289 2.096 1.00 0.00 C ATOM 177 CZ PHE A 11 0.376 -1.614 1.844 1.00 0.00 C ATOM 0 H PHE A 11 -3.215 -2.883 5.940 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.982 -1.104 6.485 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.444 -1.211 4.734 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.660 0.330 5.019 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.478 -3.190 4.228 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -1.222 1.013 3.331 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.135 -3.679 2.412 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.371 0.516 1.495 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.093 -1.825 1.064 1.00 0.00 H new ATOM 187 N GLY A 12 -4.020 -0.650 7.699 1.00 0.00 N ATOM 188 CA GLY A 12 -4.829 0.138 8.608 1.00 0.00 C ATOM 189 C GLY A 12 -5.323 1.417 7.934 1.00 0.00 C ATOM 190 O GLY A 12 -5.771 2.322 8.636 1.00 0.00 O ATOM 0 H GLY A 12 -4.528 -1.413 7.251 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.681 -0.452 8.946 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.246 0.391 9.493 1.00 0.00 H new ATOM 194 N ILE A 13 -5.242 1.504 6.594 1.00 0.00 N ATOM 195 CA ILE A 13 -5.802 2.633 5.845 1.00 0.00 C ATOM 196 C ILE A 13 -7.007 2.132 5.052 1.00 0.00 C ATOM 197 O ILE A 13 -7.587 1.109 5.405 1.00 0.00 O ATOM 198 CB ILE A 13 -4.716 3.350 5.001 1.00 0.00 C ATOM 199 CG1 ILE A 13 -4.276 2.663 3.690 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.509 3.654 5.901 1.00 0.00 C ATOM 201 CD1 ILE A 13 -3.157 3.424 2.968 1.00 0.00 C ATOM 0 H ILE A 13 -4.791 0.800 6.010 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.160 3.410 6.520 1.00 0.00 H new ATOM 0 HB ILE A 13 -5.192 4.261 4.640 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -3.937 1.651 3.911 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -5.136 2.573 3.026 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.738 4.158 5.318 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.821 4.297 6.723 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.110 2.722 6.301 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -2.888 2.895 2.054 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -3.502 4.428 2.719 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -2.285 3.491 3.618 1.00 0.00 H new ATOM 213 N THR A 14 -7.407 2.868 4.014 1.00 0.00 N ATOM 214 CA THR A 14 -8.470 2.505 3.087 1.00 0.00 C ATOM 215 C THR A 14 -8.003 2.457 1.645 1.00 0.00 C ATOM 216 O THR A 14 -7.013 3.072 1.260 1.00 0.00 O ATOM 217 CB THR A 14 -9.715 3.399 3.278 1.00 0.00 C ATOM 218 OG1 THR A 14 -10.176 3.959 2.071 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.469 4.613 4.178 1.00 0.00 C ATOM 0 H THR A 14 -6.980 3.767 3.791 1.00 0.00 H new ATOM 0 HA THR A 14 -8.767 1.485 3.331 1.00 0.00 H new ATOM 0 HB THR A 14 -10.435 2.710 3.720 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.965 4.513 2.248 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.388 5.193 4.265 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.157 4.276 5.167 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.687 5.235 3.744 1.00 0.00 H new ATOM 227 N ARG A 15 -8.784 1.706 0.866 1.00 0.00 N ATOM 228 CA ARG A 15 -8.718 1.621 -0.572 1.00 0.00 C ATOM 229 C ARG A 15 -8.839 3.008 -1.197 1.00 0.00 C ATOM 230 O ARG A 15 -8.161 3.315 -2.174 1.00 0.00 O ATOM 231 CB ARG A 15 -9.885 0.737 -1.027 1.00 0.00 C ATOM 232 CG ARG A 15 -9.463 -0.058 -2.245 1.00 0.00 C ATOM 233 CD ARG A 15 -10.662 -0.779 -2.861 1.00 0.00 C ATOM 234 NE ARG A 15 -10.260 -1.411 -4.116 1.00 0.00 N ATOM 235 CZ ARG A 15 -11.085 -2.012 -4.988 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.395 -2.122 -4.726 1.00 0.00 N ATOM 237 NH2 ARG A 15 -10.591 -2.508 -6.131 1.00 0.00 N ATOM 0 H ARG A 15 -9.516 1.112 1.255 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.763 1.199 -0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.181 0.063 -0.223 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.753 1.353 -1.263 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.014 0.608 -2.982 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.700 -0.784 -1.965 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -11.043 -1.530 -2.169 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.472 -0.072 -3.041 1.00 0.00 H new ATOM 0 HE ARG A 15 -9.267 -1.394 -4.349 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.774 -1.747 -3.857 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.012 -2.581 -5.396 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -9.595 -2.427 -6.333 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.212 -2.966 -6.798 1.00 0.00 H new ATOM 251 N GLY A 16 -9.713 3.836 -0.614 1.00 0.00 N ATOM 252 CA GLY A 16 -9.937 5.207 -1.039 1.00 0.00 C ATOM 253 C GLY A 16 -8.664 6.035 -0.890 1.00 0.00 C ATOM 254 O GLY A 16 -8.198 6.631 -1.860 1.00 0.00 O ATOM 0 H GLY A 16 -10.291 3.560 0.180 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.266 5.221 -2.078 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.736 5.651 -0.445 1.00 0.00 H new ATOM 258 N GLN A 17 -8.092 6.061 0.322 1.00 0.00 N ATOM 259 CA GLN A 17 -6.877 6.818 0.594 1.00 0.00 C ATOM 260 C GLN A 17 -5.709 6.282 -0.235 1.00 0.00 C ATOM 261 O GLN A 17 -4.949 7.061 -0.799 1.00 0.00 O ATOM 262 CB GLN A 17 -6.559 6.808 2.095 1.00 0.00 C ATOM 263 CG GLN A 17 -5.450 7.817 2.416 1.00 0.00 C ATOM 264 CD GLN A 17 -5.246 7.931 3.921 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.639 8.919 4.534 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.640 6.906 4.519 1.00 0.00 N ATOM 0 H GLN A 17 -8.460 5.560 1.131 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.039 7.855 0.299 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.456 7.051 2.664 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.249 5.809 2.400 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.520 7.506 1.940 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.708 8.792 2.004 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.330 6.105 3.969 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.486 6.922 5.527 1.00 0.00 H new ATOM 275 N PHE A 18 -5.581 4.954 -0.333 1.00 0.00 N ATOM 276 CA PHE A 18 -4.569 4.291 -1.140 1.00 0.00 C ATOM 277 C PHE A 18 -4.659 4.729 -2.602 1.00 0.00 C ATOM 278 O PHE A 18 -3.638 5.042 -3.208 1.00 0.00 O ATOM 279 CB PHE A 18 -4.753 2.778 -1.018 1.00 0.00 C ATOM 280 CG PHE A 18 -3.818 1.952 -1.878 1.00 0.00 C ATOM 281 CD1 PHE A 18 -2.426 2.051 -1.704 1.00 0.00 C ATOM 282 CD2 PHE A 18 -4.340 1.058 -2.833 1.00 0.00 C ATOM 283 CE1 PHE A 18 -1.568 1.165 -2.376 1.00 0.00 C ATOM 284 CE2 PHE A 18 -3.476 0.210 -3.545 1.00 0.00 C ATOM 285 CZ PHE A 18 -2.095 0.240 -3.291 1.00 0.00 C ATOM 0 H PHE A 18 -6.194 4.304 0.159 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.580 4.570 -0.777 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.613 2.492 0.024 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.781 2.529 -1.281 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -2.016 2.809 -1.053 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -5.404 1.025 -3.018 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.505 1.195 -2.189 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.874 -0.465 -4.288 1.00 0.00 H new ATOM 0 HZ PHE A 18 -1.438 -0.449 -3.800 1.00 0.00 H new ATOM 295 N ALA A 19 -5.869 4.772 -3.171 1.00 0.00 N ATOM 296 CA ALA A 19 -6.065 5.222 -4.542 1.00 0.00 C ATOM 297 C ALA A 19 -5.763 6.718 -4.709 1.00 0.00 C ATOM 298 O ALA A 19 -5.490 7.155 -5.825 1.00 0.00 O ATOM 299 CB ALA A 19 -7.501 4.912 -4.976 1.00 0.00 C ATOM 0 H ALA A 19 -6.728 4.498 -2.695 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.362 4.685 -5.179 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.651 5.248 -6.002 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.675 3.838 -4.916 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.200 5.430 -4.319 1.00 0.00 H new ATOM 305 N ALA A 20 -5.756 7.487 -3.610 1.00 0.00 N ATOM 306 CA ALA A 20 -5.375 8.895 -3.604 1.00 0.00 C ATOM 307 C ALA A 20 -3.863 9.065 -3.425 1.00 0.00 C ATOM 308 O ALA A 20 -3.308 10.054 -3.902 1.00 0.00 O ATOM 309 CB ALA A 20 -6.152 9.643 -2.516 1.00 0.00 C ATOM 0 H ALA A 20 -6.020 7.136 -2.689 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.632 9.326 -4.572 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -5.861 10.694 -2.518 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.221 9.562 -2.711 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.927 9.207 -1.543 1.00 0.00 H new ATOM 315 N LEU A 21 -3.189 8.118 -2.752 1.00 0.00 N ATOM 316 CA LEU A 21 -1.742 8.149 -2.568 1.00 0.00 C ATOM 317 C LEU A 21 -1.084 8.102 -3.955 1.00 0.00 C ATOM 318 O LEU A 21 -1.617 7.433 -4.839 1.00 0.00 O ATOM 319 CB LEU A 21 -1.277 6.931 -1.746 1.00 0.00 C ATOM 320 CG LEU A 21 -1.503 7.046 -0.230 1.00 0.00 C ATOM 321 CD1 LEU A 21 -0.985 5.785 0.473 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.811 8.271 0.367 1.00 0.00 C ATOM 0 H LEU A 21 -3.640 7.310 -2.322 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.460 9.056 -2.034 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.798 6.046 -2.110 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.214 6.773 -1.929 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.576 7.155 -0.073 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.149 5.874 1.547 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.519 4.913 0.096 1.00 0.00 H new ATOM 0 HD13 LEU A 21 0.081 5.671 0.277 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.000 8.309 1.440 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.262 8.205 0.190 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.201 9.174 -0.102 1.00 0.00 H new ATOM 334 N PRO A 22 0.056 8.783 -4.179 1.00 0.00 N ATOM 335 CA PRO A 22 0.756 8.732 -5.458 1.00 0.00 C ATOM 336 C PRO A 22 1.056 7.294 -5.880 1.00 0.00 C ATOM 337 O PRO A 22 1.378 6.467 -5.032 1.00 0.00 O ATOM 338 CB PRO A 22 2.063 9.494 -5.242 1.00 0.00 C ATOM 339 CG PRO A 22 1.740 10.459 -4.108 1.00 0.00 C ATOM 340 CD PRO A 22 0.749 9.667 -3.252 1.00 0.00 C ATOM 0 HA PRO A 22 0.146 9.167 -6.250 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.878 8.822 -4.975 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.370 10.025 -6.143 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.632 10.732 -3.544 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.302 11.385 -4.479 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.265 9.098 -2.479 1.00 0.00 H new ATOM 0 HD3 PRO A 22 0.049 10.331 -2.745 1.00 0.00 H new ATOM 348 N GLY A 23 0.983 7.003 -7.183 1.00 0.00 N ATOM 349 CA GLY A 23 1.235 5.673 -7.723 1.00 0.00 C ATOM 350 C GLY A 23 2.596 5.114 -7.297 1.00 0.00 C ATOM 351 O GLY A 23 2.732 3.906 -7.108 1.00 0.00 O ATOM 0 H GLY A 23 0.745 7.694 -7.895 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.448 4.995 -7.392 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.186 5.711 -8.811 1.00 0.00 H new ATOM 355 N TRP A 24 3.596 5.985 -7.116 1.00 0.00 N ATOM 356 CA TRP A 24 4.887 5.571 -6.596 1.00 0.00 C ATOM 357 C TRP A 24 4.759 5.096 -5.157 1.00 0.00 C ATOM 358 O TRP A 24 5.255 4.030 -4.818 1.00 0.00 O ATOM 359 CB TRP A 24 5.936 6.687 -6.761 1.00 0.00 C ATOM 360 CG TRP A 24 5.978 7.716 -5.669 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.429 8.952 -5.689 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.574 7.569 -4.348 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.591 9.554 -4.457 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.268 8.728 -3.581 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.254 6.520 -3.693 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.620 8.842 -2.228 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.642 6.639 -2.346 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.320 7.792 -1.611 1.00 0.00 C ATOM 0 H TRP A 24 3.527 6.981 -7.325 1.00 0.00 H new ATOM 0 HA TRP A 24 5.243 4.723 -7.181 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.920 6.225 -6.836 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.750 7.197 -7.706 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.938 9.400 -6.540 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.254 10.488 -4.224 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.480 5.613 -4.234 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.356 9.726 -1.667 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 8.191 5.838 -1.874 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.610 7.871 -0.574 1.00 0.00 H new ATOM 379 N LYS A 25 4.123 5.890 -4.293 1.00 0.00 N ATOM 380 CA LYS A 25 3.971 5.540 -2.895 1.00 0.00 C ATOM 381 C LYS A 25 3.175 4.230 -2.828 1.00 0.00 C ATOM 382 O LYS A 25 3.441 3.395 -1.968 1.00 0.00 O ATOM 383 CB LYS A 25 3.297 6.712 -2.168 1.00 0.00 C ATOM 384 CG LYS A 25 2.619 6.378 -0.842 1.00 0.00 C ATOM 385 CD LYS A 25 3.671 6.274 0.269 1.00 0.00 C ATOM 386 CE LYS A 25 3.003 6.249 1.647 1.00 0.00 C ATOM 387 NZ LYS A 25 4.000 6.173 2.728 1.00 0.00 N ATOM 0 H LYS A 25 3.705 6.785 -4.548 1.00 0.00 H new ATOM 0 HA LYS A 25 4.925 5.371 -2.395 1.00 0.00 H new ATOM 0 HB2 LYS A 25 4.048 7.480 -1.985 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.552 7.147 -2.835 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.889 7.148 -0.593 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.074 5.438 -0.928 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.265 5.370 0.131 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.357 7.119 0.207 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.395 7.144 1.774 1.00 0.00 H new ATOM 0 HE3 LYS A 25 2.330 5.394 1.711 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.666 6.719 3.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.136 5.180 3.006 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.903 6.566 2.395 1.00 0.00 H new ATOM 401 N GLN A 26 2.216 4.039 -3.747 1.00 0.00 N ATOM 402 CA GLN A 26 1.405 2.830 -3.804 1.00 0.00 C ATOM 403 C GLN A 26 2.283 1.607 -4.069 1.00 0.00 C ATOM 404 O GLN A 26 2.217 0.625 -3.331 1.00 0.00 O ATOM 405 CB GLN A 26 0.317 2.907 -4.886 1.00 0.00 C ATOM 406 CG GLN A 26 -0.812 3.897 -4.589 1.00 0.00 C ATOM 407 CD GLN A 26 -1.922 3.807 -5.638 1.00 0.00 C ATOM 408 OE1 GLN A 26 -2.197 2.735 -6.173 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.561 4.935 -5.940 1.00 0.00 N ATOM 0 H GLN A 26 1.987 4.723 -4.468 1.00 0.00 H new ATOM 0 HA GLN A 26 0.916 2.738 -2.834 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.783 3.182 -5.832 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.114 1.915 -5.020 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.225 3.694 -3.601 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.412 4.911 -4.566 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.305 5.806 -5.475 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.306 4.928 -6.636 1.00 0.00 H new ATOM 418 N LEU A 27 3.076 1.650 -5.147 1.00 0.00 N ATOM 419 CA LEU A 27 3.931 0.541 -5.549 1.00 0.00 C ATOM 420 C LEU A 27 5.001 0.273 -4.490 1.00 0.00 C ATOM 421 O LEU A 27 5.262 -0.884 -4.162 1.00 0.00 O ATOM 422 CB LEU A 27 4.454 0.801 -6.976 1.00 0.00 C ATOM 423 CG LEU A 27 5.771 1.571 -7.157 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.028 0.711 -6.965 1.00 0.00 C ATOM 425 CD2 LEU A 27 5.815 2.152 -8.577 1.00 0.00 C ATOM 0 H LEU A 27 3.138 2.461 -5.763 1.00 0.00 H new ATOM 0 HA LEU A 27 3.371 -0.393 -5.602 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.568 -0.166 -7.466 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.679 1.343 -7.517 1.00 0.00 H new ATOM 0 HG LEU A 27 5.782 2.342 -6.387 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.916 1.327 -7.109 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.034 0.296 -5.957 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.028 -0.101 -7.692 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.746 2.701 -8.717 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.759 1.341 -9.304 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.971 2.827 -8.720 1.00 0.00 H new ATOM 437 N GLN A 28 5.569 1.345 -3.927 1.00 0.00 N ATOM 438 CA GLN A 28 6.572 1.296 -2.874 1.00 0.00 C ATOM 439 C GLN A 28 6.027 0.565 -1.648 1.00 0.00 C ATOM 440 O GLN A 28 6.652 -0.375 -1.170 1.00 0.00 O ATOM 441 CB GLN A 28 7.014 2.723 -2.504 1.00 0.00 C ATOM 442 CG GLN A 28 8.270 2.706 -1.611 1.00 0.00 C ATOM 443 CD GLN A 28 8.081 3.422 -0.274 1.00 0.00 C ATOM 444 OE1 GLN A 28 8.912 4.233 0.123 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.993 3.117 0.434 1.00 0.00 N ATOM 0 H GLN A 28 5.331 2.297 -4.205 1.00 0.00 H new ATOM 0 HA GLN A 28 7.439 0.745 -3.239 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.219 3.290 -3.412 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.203 3.234 -1.985 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.557 1.672 -1.422 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.095 3.172 -2.150 1.00 0.00 H new ATOM 0 HE21 GLN A 28 6.323 2.438 0.073 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.831 3.563 1.337 1.00 0.00 H new ATOM 454 N MET A 29 4.869 0.996 -1.135 1.00 0.00 N ATOM 455 CA MET A 29 4.269 0.423 0.061 1.00 0.00 C ATOM 456 C MET A 29 3.990 -1.069 -0.120 1.00 0.00 C ATOM 457 O MET A 29 4.277 -1.852 0.782 1.00 0.00 O ATOM 458 CB MET A 29 2.984 1.172 0.414 1.00 0.00 C ATOM 459 CG MET A 29 3.271 2.586 0.929 1.00 0.00 C ATOM 460 SD MET A 29 3.625 2.715 2.703 1.00 0.00 S ATOM 461 CE MET A 29 1.938 2.671 3.365 1.00 0.00 C ATOM 0 H MET A 29 4.325 1.755 -1.544 1.00 0.00 H new ATOM 0 HA MET A 29 4.977 0.530 0.883 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.343 1.229 -0.466 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.435 0.614 1.172 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.120 2.989 0.377 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.413 3.218 0.701 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.703 3.630 3.827 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.234 2.477 2.555 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.860 1.880 4.111 1.00 0.00 H new ATOM 471 N LYS A 30 3.451 -1.465 -1.280 1.00 0.00 N ATOM 472 CA LYS A 30 3.207 -2.868 -1.579 1.00 0.00 C ATOM 473 C LYS A 30 4.499 -3.688 -1.485 1.00 0.00 C ATOM 474 O LYS A 30 4.509 -4.717 -0.812 1.00 0.00 O ATOM 475 CB LYS A 30 2.540 -3.028 -2.953 1.00 0.00 C ATOM 476 CG LYS A 30 1.060 -2.616 -2.918 1.00 0.00 C ATOM 477 CD LYS A 30 0.309 -3.060 -4.182 1.00 0.00 C ATOM 478 CE LYS A 30 0.842 -2.441 -5.482 1.00 0.00 C ATOM 479 NZ LYS A 30 0.714 -0.973 -5.495 1.00 0.00 N ATOM 0 H LYS A 30 3.177 -0.825 -2.025 1.00 0.00 H new ATOM 0 HA LYS A 30 2.519 -3.257 -0.829 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.069 -2.421 -3.687 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.621 -4.065 -3.278 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.583 -3.053 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.987 -1.533 -2.815 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.364 -4.146 -4.261 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.744 -2.801 -4.075 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.890 -2.713 -5.609 1.00 0.00 H new ATOM 0 HE3 LYS A 30 0.299 -2.859 -6.330 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 1.192 -0.590 -6.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -0.293 -0.713 -5.520 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 1.152 -0.579 -4.638 1.00 0.00 H new ATOM 493 N LYS A 31 5.585 -3.244 -2.133 1.00 0.00 N ATOM 494 CA LYS A 31 6.843 -3.986 -2.104 1.00 0.00 C ATOM 495 C LYS A 31 7.526 -3.927 -0.730 1.00 0.00 C ATOM 496 O LYS A 31 8.221 -4.871 -0.367 1.00 0.00 O ATOM 497 CB LYS A 31 7.778 -3.539 -3.240 1.00 0.00 C ATOM 498 CG LYS A 31 8.326 -2.114 -3.141 1.00 0.00 C ATOM 499 CD LYS A 31 9.456 -1.863 -4.149 1.00 0.00 C ATOM 500 CE LYS A 31 9.059 -2.181 -5.594 1.00 0.00 C ATOM 501 NZ LYS A 31 10.081 -1.710 -6.545 1.00 0.00 N ATOM 0 H LYS A 31 5.614 -2.382 -2.678 1.00 0.00 H new ATOM 0 HA LYS A 31 6.603 -5.035 -2.275 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.621 -4.228 -3.281 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.241 -3.635 -4.184 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.519 -1.402 -3.316 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.695 -1.936 -2.131 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.765 -0.820 -4.085 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.320 -2.469 -3.875 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.921 -3.256 -5.708 1.00 0.00 H new ATOM 0 HE3 LYS A 31 8.102 -1.711 -5.823 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 9.784 -1.939 -7.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.194 -0.680 -6.452 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.987 -2.177 -6.340 1.00 0.00 H new ATOM 515 N GLU A 32 7.319 -2.850 0.041 1.00 0.00 N ATOM 516 CA GLU A 32 7.841 -2.714 1.396 1.00 0.00 C ATOM 517 C GLU A 32 7.192 -3.745 2.316 1.00 0.00 C ATOM 518 O GLU A 32 7.900 -4.485 2.998 1.00 0.00 O ATOM 519 CB GLU A 32 7.583 -1.290 1.921 1.00 0.00 C ATOM 520 CG GLU A 32 8.638 -0.276 1.459 1.00 0.00 C ATOM 521 CD GLU A 32 10.033 -0.550 2.018 1.00 0.00 C ATOM 522 OE1 GLU A 32 11.013 -0.146 1.397 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.097 -1.250 3.186 1.00 0.00 O ATOM 0 H GLU A 32 6.777 -2.043 -0.268 1.00 0.00 H new ATOM 0 HA GLU A 32 8.916 -2.891 1.380 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.600 -0.959 1.587 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.560 -1.310 3.011 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.684 -0.282 0.370 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.325 0.724 1.759 1.00 0.00 H new