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 Set 1.1: A 25 LYS NZ :NH3+ -113:sc= -0.0261 (180deg=-0.344) USER MOD Set 1.2: A 29 MET CE :methyl -144:sc= 0 (180deg=-0.0116) USER MOD Single : A 5 GLN : amide:sc= -0.881 X(o=-0.88,f=-0.88) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.467 USER MOD Single : A 17 GLN : amide:sc= -0.196 X(o=-0.2,f=0) USER MOD Single : A 26 GLN : amide:sc= 0.872 K(o=0.87,f=-0.75) USER MOD Single : A 28 GLN : amide:sc= 0.375 X(o=0.37,f=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -135:sc= -0.181 (180deg=-1.22) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -8.473 -5.770 0.918 1.00 0.00 N ATOM 75 CA GLN A 5 -9.035 -6.065 2.224 1.00 0.00 C ATOM 76 C GLN A 5 -7.967 -6.625 3.174 1.00 0.00 C ATOM 77 O GLN A 5 -7.840 -6.144 4.300 1.00 0.00 O ATOM 78 CB GLN A 5 -10.225 -7.003 2.030 1.00 0.00 C ATOM 79 CG GLN A 5 -11.444 -6.193 1.575 1.00 0.00 C ATOM 80 CD GLN A 5 -11.280 -5.577 0.183 1.00 0.00 C ATOM 81 OE1 GLN A 5 -11.255 -6.296 -0.812 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.153 -4.249 0.094 1.00 0.00 N ATOM 0 HA GLN A 5 -9.392 -5.153 2.703 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -9.984 -7.765 1.289 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.448 -7.523 2.962 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.322 -6.839 1.577 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.632 -5.398 2.296 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.178 -3.677 0.938 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.032 -3.808 -0.818 1.00 0.00 H new ATOM 91 N ASP A 6 -7.184 -7.619 2.726 1.00 0.00 N ATOM 92 CA ASP A 6 -6.060 -8.170 3.492 1.00 0.00 C ATOM 93 C ASP A 6 -5.061 -7.054 3.814 1.00 0.00 C ATOM 94 O ASP A 6 -4.491 -6.999 4.900 1.00 0.00 O ATOM 95 CB ASP A 6 -5.331 -9.237 2.659 1.00 0.00 C ATOM 96 CG ASP A 6 -5.926 -10.630 2.835 1.00 0.00 C ATOM 97 OD1 ASP A 6 -6.408 -11.200 1.859 1.00 0.00 O ATOM 98 OD2 ASP A 6 -5.866 -11.157 4.091 1.00 0.00 O ATOM 0 H ASP A 6 -7.315 -8.064 1.818 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.448 -8.611 4.410 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -5.371 -8.960 1.606 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.279 -9.257 2.943 1.00 0.00 H new ATOM 104 N PHE A 7 -4.872 -6.163 2.838 1.00 0.00 N ATOM 105 CA PHE A 7 -4.089 -4.950 2.911 1.00 0.00 C ATOM 106 C PHE A 7 -4.653 -4.111 4.042 1.00 0.00 C ATOM 107 O PHE A 7 -3.945 -3.916 5.012 1.00 0.00 O ATOM 108 CB PHE A 7 -4.122 -4.280 1.529 1.00 0.00 C ATOM 109 CG PHE A 7 -3.735 -2.821 1.418 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.708 -1.829 1.631 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.439 -2.447 1.026 1.00 0.00 C ATOM 112 CE1 PHE A 7 -4.369 -0.471 1.555 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.122 -1.087 0.869 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.058 -0.102 1.228 1.00 0.00 C ATOM 0 H PHE A 7 -5.295 -6.288 1.918 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.037 -5.119 3.141 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -3.464 -4.847 0.871 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.133 -4.384 1.135 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.725 -2.115 1.855 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -1.688 -3.202 0.846 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.114 0.286 1.747 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.160 -0.799 0.473 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.767 0.938 1.252 1.00 0.00 H new ATOM 124 N VAL A 8 -5.919 -3.686 3.994 1.00 0.00 N ATOM 125 CA VAL A 8 -6.517 -2.883 5.060 1.00 0.00 C ATOM 126 C VAL A 8 -6.302 -3.506 6.441 1.00 0.00 C ATOM 127 O VAL A 8 -6.041 -2.775 7.397 1.00 0.00 O ATOM 128 CB VAL A 8 -8.004 -2.621 4.760 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.845 -2.325 6.010 1.00 0.00 C ATOM 130 CG2 VAL A 8 -8.088 -1.393 3.856 1.00 0.00 C ATOM 0 H VAL A 8 -6.553 -3.888 3.221 1.00 0.00 H new ATOM 0 HA VAL A 8 -6.007 -1.920 5.086 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.402 -3.527 4.303 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.881 -2.151 5.719 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.797 -3.175 6.690 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -8.455 -1.438 6.509 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.132 -1.182 3.625 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.648 -0.536 4.365 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.544 -1.584 2.931 1.00 0.00 H new ATOM 140 N SER A 9 -6.375 -4.839 6.544 1.00 0.00 N ATOM 141 CA SER A 9 -6.187 -5.528 7.818 1.00 0.00 C ATOM 142 C SER A 9 -4.789 -5.272 8.410 1.00 0.00 C ATOM 143 O SER A 9 -4.641 -5.178 9.627 1.00 0.00 O ATOM 144 CB SER A 9 -6.462 -7.026 7.644 1.00 0.00 C ATOM 145 OG SER A 9 -6.509 -7.664 8.902 1.00 0.00 O ATOM 0 H SER A 9 -6.563 -5.459 5.756 1.00 0.00 H new ATOM 0 HA SER A 9 -6.902 -5.124 8.535 1.00 0.00 H new ATOM 0 HB2 SER A 9 -7.406 -7.171 7.119 1.00 0.00 H new ATOM 0 HB3 SER A 9 -5.683 -7.477 7.029 1.00 0.00 H new ATOM 0 HG SER A 9 -6.687 -8.620 8.778 1.00 0.00 H new ATOM 151 N VAL A 10 -3.774 -5.158 7.546 1.00 0.00 N ATOM 152 CA VAL A 10 -2.360 -5.051 7.894 1.00 0.00 C ATOM 153 C VAL A 10 -1.867 -3.594 7.860 1.00 0.00 C ATOM 154 O VAL A 10 -0.974 -3.228 8.623 1.00 0.00 O ATOM 155 CB VAL A 10 -1.576 -5.939 6.909 1.00 0.00 C ATOM 156 CG1 VAL A 10 -0.054 -5.751 7.003 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.924 -7.417 7.126 1.00 0.00 C ATOM 0 H VAL A 10 -3.928 -5.137 6.538 1.00 0.00 H new ATOM 0 HA VAL A 10 -2.202 -5.389 8.918 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.878 -5.625 5.910 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.439 -6.405 6.283 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.199 -4.714 6.783 1.00 0.00 H new ATOM 0 HG13 VAL A 10 0.282 -6.001 8.009 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -1.362 -8.030 6.422 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -1.667 -7.706 8.145 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.992 -7.567 6.965 1.00 0.00 H new ATOM 167 N PHE A 11 -2.418 -2.774 6.960 1.00 0.00 N ATOM 168 CA PHE A 11 -1.963 -1.440 6.613 1.00 0.00 C ATOM 169 C PHE A 11 -2.664 -0.422 7.499 1.00 0.00 C ATOM 170 O PHE A 11 -2.049 0.560 7.912 1.00 0.00 O ATOM 171 CB PHE A 11 -2.254 -1.210 5.117 1.00 0.00 C ATOM 172 CG PHE A 11 -1.193 -1.825 4.212 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.014 -3.221 4.194 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.370 -1.025 3.400 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.080 -3.822 3.343 1.00 0.00 C ATOM 176 CE2 PHE A 11 0.558 -1.630 2.527 1.00 0.00 C ATOM 177 CZ PHE A 11 0.694 -3.028 2.490 1.00 0.00 C ATOM 0 H PHE A 11 -3.243 -3.048 6.427 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.891 -1.328 6.779 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.227 -1.635 4.870 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.315 -0.139 4.923 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.609 -3.840 4.849 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.448 0.051 3.445 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.043 -4.895 3.345 1.00 0.00 H new ATOM 0 HE2 PHE A 11 1.168 -1.015 1.883 1.00 0.00 H new ATOM 0 HZ PHE A 11 1.393 -3.487 1.806 1.00 0.00 H new ATOM 187 N GLY A 12 -3.955 -0.646 7.770 1.00 0.00 N ATOM 188 CA GLY A 12 -4.737 0.239 8.608 1.00 0.00 C ATOM 189 C GLY A 12 -5.236 1.451 7.825 1.00 0.00 C ATOM 190 O GLY A 12 -5.808 2.351 8.437 1.00 0.00 O ATOM 0 H GLY A 12 -4.476 -1.446 7.411 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -5.587 -0.305 9.020 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -4.132 0.573 9.451 1.00 0.00 H new ATOM 194 N ILE A 13 -5.018 1.488 6.498 1.00 0.00 N ATOM 195 CA ILE A 13 -5.510 2.577 5.655 1.00 0.00 C ATOM 196 C ILE A 13 -6.379 2.027 4.534 1.00 0.00 C ATOM 197 O ILE A 13 -6.079 0.978 3.969 1.00 0.00 O ATOM 198 CB ILE A 13 -4.380 3.470 5.108 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.482 2.811 4.043 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.552 4.028 6.273 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.466 3.784 3.437 1.00 0.00 C ATOM 0 H ILE A 13 -4.501 0.770 5.991 1.00 0.00 H new ATOM 0 HA ILE A 13 -6.121 3.222 6.286 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.871 4.283 4.573 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.951 1.971 4.491 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -4.107 2.405 3.248 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.754 4.659 5.883 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -4.195 4.618 6.926 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -3.119 3.203 6.839 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.862 3.263 2.694 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.993 4.611 2.961 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.819 4.171 4.224 1.00 0.00 H new ATOM 213 N THR A 14 -7.460 2.755 4.236 1.00 0.00 N ATOM 214 CA THR A 14 -8.477 2.370 3.273 1.00 0.00 C ATOM 215 C THR A 14 -7.975 2.349 1.839 1.00 0.00 C ATOM 216 O THR A 14 -6.982 2.979 1.485 1.00 0.00 O ATOM 217 CB THR A 14 -9.764 3.222 3.437 1.00 0.00 C ATOM 218 OG1 THR A 14 -10.229 3.756 2.223 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.623 4.459 4.334 1.00 0.00 C ATOM 0 H THR A 14 -7.650 3.655 4.676 1.00 0.00 H new ATOM 0 HA THR A 14 -8.737 1.336 3.499 1.00 0.00 H new ATOM 0 HB THR A 14 -10.441 2.491 3.879 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.041 4.281 2.386 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.577 4.984 4.382 1.00 0.00 H new ATOM 0 HG22 THR A 14 -9.328 4.150 5.337 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.864 5.123 3.921 1.00 0.00 H new ATOM 227 N ARG A 15 -8.725 1.597 1.031 1.00 0.00 N ATOM 228 CA ARG A 15 -8.644 1.537 -0.408 1.00 0.00 C ATOM 229 C ARG A 15 -8.759 2.935 -1.007 1.00 0.00 C ATOM 230 O ARG A 15 -8.060 3.267 -1.961 1.00 0.00 O ATOM 231 CB ARG A 15 -9.816 0.659 -0.872 1.00 0.00 C ATOM 232 CG ARG A 15 -9.427 -0.090 -2.134 1.00 0.00 C ATOM 233 CD ARG A 15 -10.534 -1.018 -2.627 1.00 0.00 C ATOM 234 NE ARG A 15 -11.637 -0.195 -3.100 1.00 0.00 N ATOM 235 CZ ARG A 15 -12.830 -0.633 -3.535 1.00 0.00 C ATOM 236 NH1 ARG A 15 -13.104 -1.945 -3.570 1.00 0.00 N ATOM 237 NH2 ARG A 15 -13.752 0.250 -3.939 1.00 0.00 N ATOM 0 H ARG A 15 -9.448 0.979 1.400 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.689 1.124 -0.731 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.086 -0.047 -0.087 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.694 1.277 -1.061 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -9.183 0.627 -2.918 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.526 -0.673 -1.943 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.165 -1.658 -3.429 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.867 -1.674 -1.823 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.490 0.814 -3.101 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.404 -2.621 -3.265 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -14.013 -2.267 -3.902 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -13.546 1.249 -3.915 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -14.660 -0.076 -4.270 1.00 0.00 H new ATOM 251 N GLY A 16 -9.650 3.744 -0.423 1.00 0.00 N ATOM 252 CA GLY A 16 -9.856 5.132 -0.793 1.00 0.00 C ATOM 253 C GLY A 16 -8.581 5.947 -0.583 1.00 0.00 C ATOM 254 O GLY A 16 -8.107 6.590 -1.517 1.00 0.00 O ATOM 0 H GLY A 16 -10.257 3.436 0.336 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.163 5.192 -1.837 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.665 5.555 -0.198 1.00 0.00 H new ATOM 258 N GLN A 17 -8.021 5.917 0.636 1.00 0.00 N ATOM 259 CA GLN A 17 -6.830 6.697 0.947 1.00 0.00 C ATOM 260 C GLN A 17 -5.630 6.204 0.136 1.00 0.00 C ATOM 261 O GLN A 17 -4.859 7.015 -0.366 1.00 0.00 O ATOM 262 CB GLN A 17 -6.548 6.691 2.454 1.00 0.00 C ATOM 263 CG GLN A 17 -5.515 7.769 2.807 1.00 0.00 C ATOM 264 CD GLN A 17 -5.386 7.905 4.318 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.915 8.842 4.912 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.696 6.955 4.945 1.00 0.00 N ATOM 0 H GLN A 17 -8.377 5.362 1.414 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.011 7.733 0.659 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.472 6.869 3.004 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.180 5.711 2.758 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.548 7.511 2.375 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.813 8.724 2.374 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.274 6.195 4.412 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.590 6.987 5.959 1.00 0.00 H new ATOM 275 N PHE A 18 -5.486 4.885 -0.022 1.00 0.00 N ATOM 276 CA PHE A 18 -4.459 4.280 -0.855 1.00 0.00 C ATOM 277 C PHE A 18 -4.557 4.789 -2.293 1.00 0.00 C ATOM 278 O PHE A 18 -3.556 5.223 -2.853 1.00 0.00 O ATOM 279 CB PHE A 18 -4.588 2.756 -0.787 1.00 0.00 C ATOM 280 CG PHE A 18 -3.529 1.996 -1.562 1.00 0.00 C ATOM 281 CD1 PHE A 18 -2.200 1.972 -1.099 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.872 1.294 -2.731 1.00 0.00 C ATOM 283 CE1 PHE A 18 -1.259 1.125 -1.708 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.908 0.507 -3.385 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.612 0.393 -2.854 1.00 0.00 C ATOM 0 H PHE A 18 -6.092 4.203 0.435 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.475 4.564 -0.482 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.546 2.448 0.258 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.570 2.471 -1.164 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.904 2.605 -0.275 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.875 1.359 -3.126 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.265 1.037 -1.295 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -3.164 -0.011 -4.297 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.889 -0.256 -3.326 1.00 0.00 H new ATOM 295 N ALA A 19 -5.759 4.772 -2.882 1.00 0.00 N ATOM 296 CA ALA A 19 -5.969 5.260 -4.239 1.00 0.00 C ATOM 297 C ALA A 19 -5.756 6.776 -4.355 1.00 0.00 C ATOM 298 O ALA A 19 -5.494 7.263 -5.453 1.00 0.00 O ATOM 299 CB ALA A 19 -7.380 4.882 -4.696 1.00 0.00 C ATOM 0 H ALA A 19 -6.604 4.421 -2.431 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.228 4.790 -4.885 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.543 5.245 -5.711 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.491 3.798 -4.676 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.112 5.334 -4.027 1.00 0.00 H new ATOM 305 N ALA A 20 -5.816 7.513 -3.235 1.00 0.00 N ATOM 306 CA ALA A 20 -5.526 8.941 -3.192 1.00 0.00 C ATOM 307 C ALA A 20 -4.019 9.192 -3.078 1.00 0.00 C ATOM 308 O ALA A 20 -3.517 10.156 -3.653 1.00 0.00 O ATOM 309 CB ALA A 20 -6.285 9.595 -2.034 1.00 0.00 C ATOM 0 H ALA A 20 -6.071 7.123 -2.328 1.00 0.00 H new ATOM 0 HA ALA A 20 -5.863 9.393 -4.125 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.062 10.662 -2.009 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.356 9.451 -2.174 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -5.977 9.138 -1.093 1.00 0.00 H new ATOM 315 N LEU A 21 -3.298 8.331 -2.345 1.00 0.00 N ATOM 316 CA LEU A 21 -1.851 8.419 -2.188 1.00 0.00 C ATOM 317 C LEU A 21 -1.197 8.256 -3.569 1.00 0.00 C ATOM 318 O LEU A 21 -1.737 7.525 -4.398 1.00 0.00 O ATOM 319 CB LEU A 21 -1.365 7.298 -1.252 1.00 0.00 C ATOM 320 CG LEU A 21 -1.564 7.590 0.245 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.199 6.339 1.052 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.714 8.767 0.726 1.00 0.00 C ATOM 0 H LEU A 21 -3.714 7.548 -1.842 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.580 9.384 -1.759 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.892 6.377 -1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.306 7.120 -1.437 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.610 7.858 0.395 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.338 6.538 2.115 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.842 5.512 0.751 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.158 6.076 0.865 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.890 8.933 1.789 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.341 8.545 0.563 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -0.986 9.664 0.169 1.00 0.00 H new ATOM 334 N PRO A 22 -0.051 8.907 -3.845 1.00 0.00 N ATOM 335 CA PRO A 22 0.650 8.765 -5.116 1.00 0.00 C ATOM 336 C PRO A 22 0.943 7.307 -5.467 1.00 0.00 C ATOM 337 O PRO A 22 1.247 6.511 -4.583 1.00 0.00 O ATOM 338 CB PRO A 22 1.964 9.524 -4.947 1.00 0.00 C ATOM 339 CG PRO A 22 1.640 10.581 -3.902 1.00 0.00 C ATOM 340 CD PRO A 22 0.639 9.864 -2.991 1.00 0.00 C ATOM 0 HA PRO A 22 0.034 9.153 -5.927 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.767 8.866 -4.615 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.289 9.975 -5.885 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.529 10.896 -3.356 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.209 11.475 -4.352 1.00 0.00 H new ATOM 0 HD2 PRO A 22 1.148 9.360 -2.169 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.063 10.570 -2.547 1.00 0.00 H new ATOM 348 N GLY A 23 0.894 6.976 -6.764 1.00 0.00 N ATOM 349 CA GLY A 23 1.192 5.647 -7.281 1.00 0.00 C ATOM 350 C GLY A 23 2.542 5.111 -6.793 1.00 0.00 C ATOM 351 O GLY A 23 2.687 3.909 -6.578 1.00 0.00 O ATOM 0 H GLY A 23 0.640 7.643 -7.493 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.402 4.959 -6.979 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.190 5.677 -8.371 1.00 0.00 H new ATOM 355 N TRP A 24 3.527 5.996 -6.593 1.00 0.00 N ATOM 356 CA TRP A 24 4.813 5.607 -6.044 1.00 0.00 C ATOM 357 C TRP A 24 4.677 5.176 -4.589 1.00 0.00 C ATOM 358 O TRP A 24 5.178 4.123 -4.213 1.00 0.00 O ATOM 359 CB TRP A 24 5.849 6.727 -6.253 1.00 0.00 C ATOM 360 CG TRP A 24 5.825 7.847 -5.255 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.265 9.068 -5.409 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.363 7.828 -3.903 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.368 9.781 -4.231 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.011 9.046 -3.256 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.028 6.852 -3.133 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.304 9.285 -1.905 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.343 7.090 -1.782 1.00 0.00 C ATOM 368 CH2 TRP A 24 6.983 8.302 -1.168 1.00 0.00 C ATOM 0 H TRP A 24 3.447 6.990 -6.808 1.00 0.00 H new ATOM 0 HA TRP A 24 5.183 4.735 -6.584 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.843 6.280 -6.243 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.700 7.150 -7.246 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.806 9.431 -6.317 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.014 10.729 -4.099 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.299 5.910 -3.586 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.011 10.214 -1.438 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.865 6.335 -1.213 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.228 8.477 -0.131 1.00 0.00 H new ATOM 379 N LYS A 25 4.031 5.993 -3.755 1.00 0.00 N ATOM 380 CA LYS A 25 3.891 5.692 -2.343 1.00 0.00 C ATOM 381 C LYS A 25 3.087 4.388 -2.221 1.00 0.00 C ATOM 382 O LYS A 25 3.346 3.589 -1.325 1.00 0.00 O ATOM 383 CB LYS A 25 3.239 6.890 -1.643 1.00 0.00 C ATOM 384 CG LYS A 25 2.640 6.597 -0.271 1.00 0.00 C ATOM 385 CD LYS A 25 3.770 6.372 0.747 1.00 0.00 C ATOM 386 CE LYS A 25 3.384 6.798 2.170 1.00 0.00 C ATOM 387 NZ LYS A 25 2.186 6.101 2.664 1.00 0.00 N ATOM 0 H LYS A 25 3.597 6.870 -4.042 1.00 0.00 H new ATOM 0 HA LYS A 25 4.850 5.534 -1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.986 7.677 -1.535 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.453 7.283 -2.288 1.00 0.00 H new ATOM 0 HG2 LYS A 25 2.010 7.428 0.047 1.00 0.00 H new ATOM 0 HG3 LYS A 25 2.002 5.715 -0.322 1.00 0.00 H new ATOM 0 HD2 LYS A 25 4.044 5.317 0.751 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.652 6.930 0.433 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.218 6.601 2.843 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.207 7.873 2.188 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.408 6.783 2.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 1.907 5.365 1.984 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 2.394 5.662 3.583 1.00 0.00 H new ATOM 401 N GLN A 26 2.130 4.169 -3.139 1.00 0.00 N ATOM 402 CA GLN A 26 1.310 2.964 -3.175 1.00 0.00 C ATOM 403 C GLN A 26 2.190 1.734 -3.386 1.00 0.00 C ATOM 404 O GLN A 26 2.173 0.805 -2.579 1.00 0.00 O ATOM 405 CB GLN A 26 0.274 3.017 -4.309 1.00 0.00 C ATOM 406 CG GLN A 26 -0.912 3.953 -4.067 1.00 0.00 C ATOM 407 CD GLN A 26 -1.899 3.891 -5.234 1.00 0.00 C ATOM 408 OE1 GLN A 26 -2.085 2.845 -5.850 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.533 5.019 -5.549 1.00 0.00 N ATOM 0 H GLN A 26 1.908 4.834 -3.880 1.00 0.00 H new ATOM 0 HA GLN A 26 0.789 2.902 -2.220 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.778 3.325 -5.225 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.107 2.010 -4.478 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.417 3.675 -3.142 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.555 4.975 -3.941 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.355 5.870 -5.016 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.197 5.032 -6.323 1.00 0.00 H new ATOM 418 N LEU A 27 2.938 1.731 -4.496 1.00 0.00 N ATOM 419 CA LEU A 27 3.767 0.606 -4.899 1.00 0.00 C ATOM 420 C LEU A 27 4.854 0.341 -3.862 1.00 0.00 C ATOM 421 O LEU A 27 5.132 -0.812 -3.543 1.00 0.00 O ATOM 422 CB LEU A 27 4.267 0.843 -6.339 1.00 0.00 C ATOM 423 CG LEU A 27 5.588 1.599 -6.549 1.00 0.00 C ATOM 424 CD1 LEU A 27 6.843 0.735 -6.358 1.00 0.00 C ATOM 425 CD2 LEU A 27 5.617 2.153 -7.980 1.00 0.00 C ATOM 0 H LEU A 27 2.980 2.520 -5.141 1.00 0.00 H new ATOM 0 HA LEU A 27 3.193 -0.320 -4.928 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.364 -0.131 -6.819 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.488 1.386 -6.874 1.00 0.00 H new ATOM 0 HG LEU A 27 5.615 2.382 -5.791 1.00 0.00 H new ATOM 0 HD11 LEU A 27 7.732 1.343 -6.524 1.00 0.00 H new ATOM 0 HD12 LEU A 27 6.860 0.337 -5.343 1.00 0.00 H new ATOM 0 HD13 LEU A 27 6.829 -0.089 -7.071 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.550 2.692 -8.142 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.545 1.329 -8.690 1.00 0.00 H new ATOM 0 HD23 LEU A 27 4.776 2.831 -8.125 1.00 0.00 H new ATOM 437 N GLN A 28 5.427 1.410 -3.298 1.00 0.00 N ATOM 438 CA GLN A 28 6.414 1.306 -2.237 1.00 0.00 C ATOM 439 C GLN A 28 5.814 0.576 -1.034 1.00 0.00 C ATOM 440 O GLN A 28 6.371 -0.423 -0.592 1.00 0.00 O ATOM 441 CB GLN A 28 6.947 2.687 -1.830 1.00 0.00 C ATOM 442 CG GLN A 28 8.309 2.507 -1.147 1.00 0.00 C ATOM 443 CD GLN A 28 8.744 3.763 -0.405 1.00 0.00 C ATOM 444 OE1 GLN A 28 9.600 4.507 -0.878 1.00 0.00 O ATOM 445 NE2 GLN A 28 8.158 3.993 0.771 1.00 0.00 N ATOM 0 H GLN A 28 5.214 2.370 -3.570 1.00 0.00 H new ATOM 0 HA GLN A 28 7.260 0.729 -2.612 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.046 3.327 -2.707 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.247 3.178 -1.154 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.257 1.672 -0.448 1.00 0.00 H new ATOM 0 HG3 GLN A 28 9.059 2.250 -1.895 1.00 0.00 H new ATOM 0 HE21 GLN A 28 7.452 3.347 1.124 1.00 0.00 H new ATOM 0 HE22 GLN A 28 8.416 4.815 1.317 1.00 0.00 H new ATOM 454 N MET A 29 4.680 1.064 -0.518 1.00 0.00 N ATOM 455 CA MET A 29 4.020 0.510 0.658 1.00 0.00 C ATOM 456 C MET A 29 3.697 -0.977 0.499 1.00 0.00 C ATOM 457 O MET A 29 3.924 -1.748 1.431 1.00 0.00 O ATOM 458 CB MET A 29 2.771 1.339 0.978 1.00 0.00 C ATOM 459 CG MET A 29 3.149 2.696 1.576 1.00 0.00 C ATOM 460 SD MET A 29 3.433 2.705 3.368 1.00 0.00 S ATOM 461 CE MET A 29 1.724 2.620 3.967 1.00 0.00 C ATOM 0 H MET A 29 4.192 1.867 -0.915 1.00 0.00 H new ATOM 0 HA MET A 29 4.708 0.571 1.501 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.187 1.488 0.070 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.138 0.793 1.678 1.00 0.00 H new ATOM 0 HG2 MET A 29 4.052 3.054 1.080 1.00 0.00 H new ATOM 0 HG3 MET A 29 2.356 3.408 1.347 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.626 3.218 4.873 1.00 0.00 H new ATOM 0 HE2 MET A 29 1.051 3.007 3.202 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.466 1.584 4.186 1.00 0.00 H new ATOM 471 N LYS A 30 3.196 -1.385 -0.675 1.00 0.00 N ATOM 472 CA LYS A 30 2.968 -2.791 -0.985 1.00 0.00 C ATOM 473 C LYS A 30 4.248 -3.612 -0.777 1.00 0.00 C ATOM 474 O LYS A 30 4.241 -4.582 -0.018 1.00 0.00 O ATOM 475 CB LYS A 30 2.415 -2.934 -2.415 1.00 0.00 C ATOM 476 CG LYS A 30 0.903 -2.680 -2.528 1.00 0.00 C ATOM 477 CD LYS A 30 0.090 -3.743 -1.775 1.00 0.00 C ATOM 478 CE LYS A 30 -1.388 -3.778 -2.189 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.599 -4.503 -3.456 1.00 0.00 N ATOM 0 H LYS A 30 2.940 -0.748 -1.429 1.00 0.00 H new ATOM 0 HA LYS A 30 2.221 -3.189 -0.298 1.00 0.00 H new ATOM 0 HB2 LYS A 30 2.940 -2.237 -3.068 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.633 -3.938 -2.779 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.669 -1.693 -2.129 1.00 0.00 H new ATOM 0 HG3 LYS A 30 0.612 -2.676 -3.578 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.534 -4.723 -1.951 1.00 0.00 H new ATOM 0 HD3 LYS A 30 0.156 -3.551 -0.704 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -1.972 -4.252 -1.400 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -1.758 -2.758 -2.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.612 -4.499 -3.694 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.063 -4.037 -4.216 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.271 -5.485 -3.353 1.00 0.00 H new ATOM 493 N LYS A 31 5.346 -3.218 -1.428 1.00 0.00 N ATOM 494 CA LYS A 31 6.627 -3.901 -1.340 1.00 0.00 C ATOM 495 C LYS A 31 7.227 -3.866 0.071 1.00 0.00 C ATOM 496 O LYS A 31 7.905 -4.813 0.463 1.00 0.00 O ATOM 497 CB LYS A 31 7.597 -3.259 -2.329 1.00 0.00 C ATOM 498 CG LYS A 31 7.126 -3.393 -3.776 1.00 0.00 C ATOM 499 CD LYS A 31 8.008 -2.600 -4.751 1.00 0.00 C ATOM 500 CE LYS A 31 9.519 -2.848 -4.618 1.00 0.00 C ATOM 501 NZ LYS A 31 10.146 -2.004 -3.580 1.00 0.00 N ATOM 0 H LYS A 31 5.364 -2.402 -2.039 1.00 0.00 H new ATOM 0 HA LYS A 31 6.460 -4.950 -1.583 1.00 0.00 H new ATOM 0 HB2 LYS A 31 7.715 -2.203 -2.084 1.00 0.00 H new ATOM 0 HB3 LYS A 31 8.578 -3.722 -2.225 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.128 -4.445 -4.061 1.00 0.00 H new ATOM 0 HG3 LYS A 31 6.096 -3.044 -3.855 1.00 0.00 H new ATOM 0 HD2 LYS A 31 7.705 -2.843 -5.769 1.00 0.00 H new ATOM 0 HD3 LYS A 31 7.817 -1.537 -4.606 1.00 0.00 H new ATOM 0 HE2 LYS A 31 9.691 -3.898 -4.380 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.000 -2.655 -5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 11.031 -1.601 -3.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 9.497 -1.234 -3.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.352 -2.582 -2.740 1.00 0.00 H new ATOM 515 N GLU A 32 7.003 -2.781 0.823 1.00 0.00 N ATOM 516 CA GLU A 32 7.576 -2.569 2.145 1.00 0.00 C ATOM 517 C GLU A 32 7.038 -3.585 3.152 1.00 0.00 C ATOM 518 O GLU A 32 7.830 -4.209 3.855 1.00 0.00 O ATOM 519 CB GLU A 32 7.313 -1.123 2.592 1.00 0.00 C ATOM 520 CG GLU A 32 8.368 -0.178 2.018 1.00 0.00 C ATOM 521 CD GLU A 32 8.077 1.269 2.402 1.00 0.00 C ATOM 522 OE1 GLU A 32 6.970 1.746 2.161 1.00 0.00 O ATOM 523 OE2 GLU A 32 9.097 1.950 2.998 1.00 0.00 O ATOM 0 H GLU A 32 6.405 -2.014 0.517 1.00 0.00 H new ATOM 0 HA GLU A 32 8.654 -2.723 2.095 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.321 -0.811 2.264 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.321 -1.067 3.681 1.00 0.00 H new ATOM 0 HG2 GLU A 32 9.354 -0.463 2.384 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.392 -0.271 0.932 1.00 0.00 H new