USER MOD reduce.3.24.130724 H: found=0, std=0, add=228, rem=0, adj=6 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+ -169:sc= 0.31 (180deg=0) USER MOD Set 1.2: A 28 GLN : amide:sc= -0.963 X(o=-0.65,f=-1.1) USER MOD Single : A 5 GLN : amide:sc= -0.434 X(o=-0.43,f=-0.41) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 124:sc= 0.275 USER MOD Single : A 17 GLN : amide:sc= -0.315 X(o=-0.32,f=0) USER MOD Single : A 26 GLN : amide:sc= 0.828 K(o=0.83,f=-0.73) USER MOD Single : A 29 MET CE :methyl -171:sc= 0 (180deg=-0.044) USER MOD Single : A 30 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0205) USER MOD Single : A 31 LYS NZ :NH3+ -174:sc= 0.2 (180deg=0.174) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -9.187 -6.371 2.194 1.00 0.00 N ATOM 75 CA GLN A 5 -9.361 -6.273 3.633 1.00 0.00 C ATOM 76 C GLN A 5 -8.098 -6.668 4.414 1.00 0.00 C ATOM 77 O GLN A 5 -7.716 -5.972 5.353 1.00 0.00 O ATOM 78 CB GLN A 5 -10.592 -7.087 4.014 1.00 0.00 C ATOM 79 CG GLN A 5 -11.849 -6.246 3.775 1.00 0.00 C ATOM 80 CD GLN A 5 -12.153 -5.895 2.316 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.812 -6.668 1.626 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.715 -4.724 1.840 1.00 0.00 N ATOM 0 HA GLN A 5 -9.523 -5.233 3.914 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.635 -8.002 3.423 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.534 -7.386 5.060 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.705 -6.783 4.185 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.754 -5.318 4.339 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.170 -4.103 2.437 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.927 -4.453 0.880 1.00 0.00 H new ATOM 91 N ASP A 6 -7.440 -7.768 4.026 1.00 0.00 N ATOM 92 CA ASP A 6 -6.155 -8.194 4.584 1.00 0.00 C ATOM 93 C ASP A 6 -5.094 -7.103 4.382 1.00 0.00 C ATOM 94 O ASP A 6 -4.232 -6.897 5.231 1.00 0.00 O ATOM 95 CB ASP A 6 -5.706 -9.493 3.895 1.00 0.00 C ATOM 96 CG ASP A 6 -6.217 -10.725 4.634 1.00 0.00 C ATOM 97 OD1 ASP A 6 -7.186 -11.332 4.183 1.00 0.00 O ATOM 98 OD2 ASP A 6 -5.545 -11.066 5.771 1.00 0.00 O ATOM 0 H ASP A 6 -7.793 -8.396 3.304 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.273 -8.368 5.654 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.071 -9.506 2.868 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.617 -9.522 3.846 1.00 0.00 H new ATOM 104 N PHE A 7 -5.194 -6.393 3.256 1.00 0.00 N ATOM 105 CA PHE A 7 -4.436 -5.212 2.911 1.00 0.00 C ATOM 106 C PHE A 7 -4.689 -4.184 3.996 1.00 0.00 C ATOM 107 O PHE A 7 -3.744 -3.814 4.669 1.00 0.00 O ATOM 108 CB PHE A 7 -4.821 -4.757 1.490 1.00 0.00 C ATOM 109 CG PHE A 7 -4.558 -3.305 1.151 1.00 0.00 C ATOM 110 CD1 PHE A 7 -5.488 -2.320 1.527 1.00 0.00 C ATOM 111 CD2 PHE A 7 -3.403 -2.934 0.439 1.00 0.00 C ATOM 112 CE1 PHE A 7 -5.172 -0.961 1.395 1.00 0.00 C ATOM 113 CE2 PHE A 7 -3.147 -1.574 0.197 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.973 -0.594 0.771 1.00 0.00 C ATOM 0 H PHE A 7 -5.852 -6.653 2.521 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.361 -5.390 2.874 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.281 -5.377 0.775 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.883 -4.954 1.345 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -6.451 -2.612 1.920 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.718 -3.689 0.081 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -5.846 -0.205 1.770 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -2.317 -1.283 -0.429 1.00 0.00 H new ATOM 0 HZ PHE A 7 -3.683 0.446 0.731 1.00 0.00 H new ATOM 124 N VAL A 8 -5.938 -3.776 4.236 1.00 0.00 N ATOM 125 CA VAL A 8 -6.249 -2.792 5.269 1.00 0.00 C ATOM 126 C VAL A 8 -5.690 -3.199 6.634 1.00 0.00 C ATOM 127 O VAL A 8 -5.192 -2.340 7.362 1.00 0.00 O ATOM 128 CB VAL A 8 -7.765 -2.517 5.286 1.00 0.00 C ATOM 129 CG1 VAL A 8 -8.346 -2.245 6.682 1.00 0.00 C ATOM 130 CG2 VAL A 8 -8.012 -1.280 4.424 1.00 0.00 C ATOM 0 H VAL A 8 -6.752 -4.116 3.724 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.749 -1.854 5.028 1.00 0.00 H new ATOM 0 HB VAL A 8 -8.259 -3.415 4.915 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -9.417 -2.062 6.601 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -8.173 -3.110 7.323 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -7.860 -1.370 7.114 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -9.078 -1.052 4.411 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -7.465 -0.433 4.838 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.669 -1.471 3.407 1.00 0.00 H new ATOM 140 N SER A 9 -5.732 -4.494 6.967 1.00 0.00 N ATOM 141 CA SER A 9 -5.203 -4.986 8.234 1.00 0.00 C ATOM 142 C SER A 9 -3.697 -4.709 8.352 1.00 0.00 C ATOM 143 O SER A 9 -3.230 -4.237 9.386 1.00 0.00 O ATOM 144 CB SER A 9 -5.521 -6.478 8.386 1.00 0.00 C ATOM 145 OG SER A 9 -5.163 -6.923 9.677 1.00 0.00 O ATOM 0 H SER A 9 -6.130 -5.219 6.370 1.00 0.00 H new ATOM 0 HA SER A 9 -5.687 -4.449 9.050 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.584 -6.650 8.216 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.980 -7.051 7.633 1.00 0.00 H new ATOM 0 HG SER A 9 -5.372 -7.877 9.764 1.00 0.00 H new ATOM 151 N VAL A 10 -2.946 -4.994 7.282 1.00 0.00 N ATOM 152 CA VAL A 10 -1.491 -4.895 7.232 1.00 0.00 C ATOM 153 C VAL A 10 -1.021 -3.455 6.975 1.00 0.00 C ATOM 154 O VAL A 10 0.038 -3.052 7.460 1.00 0.00 O ATOM 155 CB VAL A 10 -0.989 -5.867 6.148 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.505 -5.699 5.848 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.243 -7.320 6.573 1.00 0.00 C ATOM 0 H VAL A 10 -3.352 -5.310 6.401 1.00 0.00 H new ATOM 0 HA VAL A 10 -1.069 -5.170 8.199 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.547 -5.629 5.242 1.00 0.00 H new ATOM 0 HG11 VAL A 10 0.803 -6.409 5.077 1.00 0.00 H new ATOM 0 HG12 VAL A 10 0.694 -4.684 5.499 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.081 -5.884 6.755 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.883 -7.995 5.796 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.715 -7.524 7.505 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.312 -7.474 6.720 1.00 0.00 H new ATOM 167 N PHE A 11 -1.780 -2.688 6.187 1.00 0.00 N ATOM 168 CA PHE A 11 -1.412 -1.381 5.675 1.00 0.00 C ATOM 169 C PHE A 11 -1.758 -0.326 6.715 1.00 0.00 C ATOM 170 O PHE A 11 -1.015 0.643 6.873 1.00 0.00 O ATOM 171 CB PHE A 11 -2.080 -1.154 4.306 1.00 0.00 C ATOM 172 CG PHE A 11 -1.281 -1.792 3.172 1.00 0.00 C ATOM 173 CD1 PHE A 11 -1.060 -3.183 3.168 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.723 -1.009 2.141 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.354 -3.794 2.124 1.00 0.00 C ATOM 176 CE2 PHE A 11 -0.037 -1.630 1.076 1.00 0.00 C ATOM 177 CZ PHE A 11 0.081 -3.031 1.036 1.00 0.00 C ATOM 0 H PHE A 11 -2.707 -2.982 5.880 1.00 0.00 H new ATOM 0 HA PHE A 11 -0.338 -1.311 5.502 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -3.087 -1.570 4.320 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -2.180 -0.084 4.123 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -1.440 -3.786 3.980 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.821 0.066 2.166 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -0.146 -4.853 2.159 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.398 -1.029 0.291 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.506 -3.515 0.169 1.00 0.00 H new ATOM 187 N GLY A 12 -2.871 -0.525 7.429 1.00 0.00 N ATOM 188 CA GLY A 12 -3.314 0.375 8.477 1.00 0.00 C ATOM 189 C GLY A 12 -4.060 1.572 7.894 1.00 0.00 C ATOM 190 O GLY A 12 -4.365 2.507 8.633 1.00 0.00 O ATOM 0 H GLY A 12 -3.489 -1.324 7.288 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.964 -0.160 9.170 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.454 0.722 9.050 1.00 0.00 H new ATOM 194 N ILE A 13 -4.334 1.559 6.581 1.00 0.00 N ATOM 195 CA ILE A 13 -4.997 2.658 5.889 1.00 0.00 C ATOM 196 C ILE A 13 -6.007 2.114 4.886 1.00 0.00 C ATOM 197 O ILE A 13 -5.795 1.050 4.306 1.00 0.00 O ATOM 198 CB ILE A 13 -3.984 3.604 5.217 1.00 0.00 C ATOM 199 CG1 ILE A 13 -3.054 2.890 4.221 1.00 0.00 C ATOM 200 CG2 ILE A 13 -3.177 4.364 6.281 1.00 0.00 C ATOM 201 CD1 ILE A 13 -2.251 3.883 3.378 1.00 0.00 C ATOM 0 H ILE A 13 -4.097 0.777 5.971 1.00 0.00 H new ATOM 0 HA ILE A 13 -5.534 3.251 6.629 1.00 0.00 H new ATOM 0 HB ILE A 13 -4.561 4.317 4.629 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -2.370 2.239 4.766 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.646 2.252 3.565 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -2.465 5.029 5.792 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.855 4.951 6.901 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -2.638 3.652 6.906 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.607 3.337 2.688 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.935 4.516 2.813 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.638 4.504 4.032 1.00 0.00 H new ATOM 213 N THR A 14 -7.104 2.858 4.696 1.00 0.00 N ATOM 214 CA THR A 14 -8.203 2.478 3.825 1.00 0.00 C ATOM 215 C THR A 14 -7.790 2.351 2.368 1.00 0.00 C ATOM 216 O THR A 14 -6.809 2.936 1.912 1.00 0.00 O ATOM 217 CB THR A 14 -9.436 3.399 4.021 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.928 3.900 2.800 1.00 0.00 O ATOM 219 CG2 THR A 14 -9.191 4.665 4.853 1.00 0.00 C ATOM 0 H THR A 14 -7.247 3.757 5.156 1.00 0.00 H new ATOM 0 HA THR A 14 -8.506 1.476 4.128 1.00 0.00 H new ATOM 0 HB THR A 14 -10.126 2.730 4.535 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.875 3.664 2.707 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.116 5.236 4.928 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.856 4.385 5.852 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.426 5.275 4.371 1.00 0.00 H new ATOM 227 N ARG A 15 -8.599 1.563 1.659 1.00 0.00 N ATOM 228 CA ARG A 15 -8.546 1.391 0.218 1.00 0.00 C ATOM 229 C ARG A 15 -8.710 2.760 -0.449 1.00 0.00 C ATOM 230 O ARG A 15 -8.044 3.059 -1.439 1.00 0.00 O ATOM 231 CB ARG A 15 -9.681 0.438 -0.208 1.00 0.00 C ATOM 232 CG ARG A 15 -9.162 -0.792 -0.962 1.00 0.00 C ATOM 233 CD ARG A 15 -10.308 -1.609 -1.554 1.00 0.00 C ATOM 234 NE ARG A 15 -10.900 -0.847 -2.642 1.00 0.00 N ATOM 235 CZ ARG A 15 -12.034 -1.136 -3.303 1.00 0.00 C ATOM 236 NH1 ARG A 15 -12.750 -2.225 -2.989 1.00 0.00 N ATOM 237 NH2 ARG A 15 -12.451 -0.327 -4.285 1.00 0.00 N ATOM 0 H ARG A 15 -9.335 1.008 2.095 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.591 0.963 -0.087 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -10.230 0.114 0.676 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.386 0.977 -0.841 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.490 -0.475 -1.759 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.580 -1.417 -0.284 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -9.941 -2.568 -1.919 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -11.055 -1.823 -0.790 1.00 0.00 H new ATOM 0 HE ARG A 15 -10.403 -0.006 -2.934 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.436 -2.844 -2.242 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.609 -2.435 -3.497 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -11.909 0.502 -4.527 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -13.311 -0.540 -4.791 1.00 0.00 H new ATOM 251 N GLY A 16 -9.595 3.590 0.120 1.00 0.00 N ATOM 252 CA GLY A 16 -9.857 4.942 -0.333 1.00 0.00 C ATOM 253 C GLY A 16 -8.631 5.832 -0.145 1.00 0.00 C ATOM 254 O GLY A 16 -8.191 6.468 -1.101 1.00 0.00 O ATOM 0 H GLY A 16 -10.157 3.322 0.928 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -10.142 4.928 -1.385 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.700 5.357 0.220 1.00 0.00 H new ATOM 258 N GLN A 17 -8.072 5.879 1.075 1.00 0.00 N ATOM 259 CA GLN A 17 -6.926 6.737 1.345 1.00 0.00 C ATOM 260 C GLN A 17 -5.707 6.283 0.541 1.00 0.00 C ATOM 261 O GLN A 17 -4.951 7.119 0.055 1.00 0.00 O ATOM 262 CB GLN A 17 -6.633 6.800 2.848 1.00 0.00 C ATOM 263 CG GLN A 17 -5.551 7.841 3.160 1.00 0.00 C ATOM 264 CD GLN A 17 -5.459 8.094 4.659 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.858 9.152 5.142 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.944 7.117 5.403 1.00 0.00 N ATOM 0 H GLN A 17 -8.396 5.337 1.876 1.00 0.00 H new ATOM 0 HA GLN A 17 -7.168 7.750 1.022 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.546 7.048 3.389 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -6.310 5.820 3.199 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.588 7.494 2.786 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.777 8.773 2.643 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.625 6.254 4.962 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.869 7.231 6.414 1.00 0.00 H new ATOM 275 N PHE A 18 -5.529 4.970 0.367 1.00 0.00 N ATOM 276 CA PHE A 18 -4.458 4.423 -0.445 1.00 0.00 C ATOM 277 C PHE A 18 -4.585 4.896 -1.892 1.00 0.00 C ATOM 278 O PHE A 18 -3.609 5.372 -2.464 1.00 0.00 O ATOM 279 CB PHE A 18 -4.486 2.900 -0.358 1.00 0.00 C ATOM 280 CG PHE A 18 -3.355 2.221 -1.102 1.00 0.00 C ATOM 281 CD1 PHE A 18 -2.091 2.114 -0.495 1.00 0.00 C ATOM 282 CD2 PHE A 18 -3.568 1.669 -2.379 1.00 0.00 C ATOM 283 CE1 PHE A 18 -1.085 1.349 -1.102 1.00 0.00 C ATOM 284 CE2 PHE A 18 -2.540 0.948 -3.011 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.307 0.769 -2.361 1.00 0.00 C ATOM 0 H PHE A 18 -6.129 4.262 0.790 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.499 4.779 -0.068 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -4.446 2.605 0.691 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.436 2.541 -0.754 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -1.895 2.621 0.438 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -4.520 1.799 -2.873 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.139 1.206 -0.601 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -2.698 0.532 -3.995 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.529 0.185 -2.830 1.00 0.00 H new ATOM 295 N ALA A 19 -5.785 4.791 -2.474 1.00 0.00 N ATOM 296 CA ALA A 19 -6.032 5.249 -3.834 1.00 0.00 C ATOM 297 C ALA A 19 -5.875 6.770 -3.976 1.00 0.00 C ATOM 298 O ALA A 19 -5.649 7.250 -5.085 1.00 0.00 O ATOM 299 CB ALA A 19 -7.434 4.811 -4.264 1.00 0.00 C ATOM 0 H ALA A 19 -6.602 4.389 -2.015 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.284 4.796 -4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.625 5.151 -5.282 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.503 3.724 -4.225 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -8.173 5.246 -3.591 1.00 0.00 H new ATOM 305 N ALA A 20 -5.939 7.520 -2.865 1.00 0.00 N ATOM 306 CA ALA A 20 -5.704 8.958 -2.843 1.00 0.00 C ATOM 307 C ALA A 20 -4.208 9.272 -2.732 1.00 0.00 C ATOM 308 O ALA A 20 -3.748 10.251 -3.318 1.00 0.00 O ATOM 309 CB ALA A 20 -6.490 9.598 -1.696 1.00 0.00 C ATOM 0 H ALA A 20 -6.159 7.132 -1.948 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.055 9.382 -3.784 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.309 10.673 -1.686 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.555 9.410 -1.835 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.167 9.167 -0.748 1.00 0.00 H new ATOM 315 N LEU A 21 -3.451 8.457 -1.984 1.00 0.00 N ATOM 316 CA LEU A 21 -2.014 8.637 -1.795 1.00 0.00 C ATOM 317 C LEU A 21 -1.294 8.542 -3.148 1.00 0.00 C ATOM 318 O LEU A 21 -1.771 7.828 -4.030 1.00 0.00 O ATOM 319 CB LEU A 21 -1.473 7.556 -0.841 1.00 0.00 C ATOM 320 CG LEU A 21 -1.690 7.875 0.646 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.304 6.660 1.496 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.855 9.076 1.104 1.00 0.00 C ATOM 0 H LEU A 21 -3.828 7.648 -1.490 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.832 9.620 -1.362 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.955 6.606 -1.073 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.406 7.425 -1.023 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.745 8.119 0.775 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.459 6.889 2.550 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.923 5.808 1.215 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.255 6.417 1.328 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -1.040 9.266 2.161 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.203 8.862 0.953 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.134 9.955 0.524 1.00 0.00 H new ATOM 334 N PRO A 22 -0.151 9.231 -3.332 1.00 0.00 N ATOM 335 CA PRO A 22 0.639 9.154 -4.556 1.00 0.00 C ATOM 336 C PRO A 22 0.965 7.714 -4.952 1.00 0.00 C ATOM 337 O PRO A 22 1.225 6.882 -4.085 1.00 0.00 O ATOM 338 CB PRO A 22 1.933 9.910 -4.260 1.00 0.00 C ATOM 339 CG PRO A 22 1.528 10.916 -3.190 1.00 0.00 C ATOM 340 CD PRO A 22 0.461 10.164 -2.396 1.00 0.00 C ATOM 0 HA PRO A 22 0.080 9.579 -5.390 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.715 9.240 -3.904 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.319 10.406 -5.150 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.373 11.199 -2.562 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.134 11.833 -3.627 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.903 9.636 -1.551 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.280 10.852 -1.989 1.00 0.00 H new ATOM 348 N GLY A 23 0.994 7.440 -6.261 1.00 0.00 N ATOM 349 CA GLY A 23 1.326 6.131 -6.811 1.00 0.00 C ATOM 350 C GLY A 23 2.665 5.599 -6.296 1.00 0.00 C ATOM 351 O GLY A 23 2.823 4.390 -6.131 1.00 0.00 O ATOM 0 H GLY A 23 0.783 8.137 -6.976 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.536 5.424 -6.558 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.359 6.196 -7.899 1.00 0.00 H new ATOM 355 N TRP A 24 3.624 6.490 -6.015 1.00 0.00 N ATOM 356 CA TRP A 24 4.881 6.086 -5.411 1.00 0.00 C ATOM 357 C TRP A 24 4.659 5.600 -3.987 1.00 0.00 C ATOM 358 O TRP A 24 5.157 4.539 -3.632 1.00 0.00 O ATOM 359 CB TRP A 24 5.931 7.206 -5.492 1.00 0.00 C ATOM 360 CG TRP A 24 5.880 8.234 -4.405 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.322 9.463 -4.472 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.388 8.101 -3.045 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.396 10.076 -3.237 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.033 9.270 -2.314 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.028 7.062 -2.334 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.312 9.406 -0.947 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.388 7.227 -0.985 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.028 8.394 -0.288 1.00 0.00 C ATOM 0 H TRP A 24 3.546 7.490 -6.199 1.00 0.00 H new ATOM 0 HA TRP A 24 5.282 5.248 -5.981 1.00 0.00 H new ATOM 0 HB2 TRP A 24 6.921 6.750 -5.487 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.819 7.713 -6.450 1.00 0.00 H new ATOM 0 HD1 TRP A 24 4.884 9.900 -5.358 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.028 11.005 -3.033 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.244 6.129 -2.833 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 5.980 10.280 -0.406 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.945 6.452 -0.480 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.301 8.511 0.750 1.00 0.00 H new ATOM 379 N LYS A 25 3.960 6.372 -3.151 1.00 0.00 N ATOM 380 CA LYS A 25 3.756 5.989 -1.766 1.00 0.00 C ATOM 381 C LYS A 25 2.967 4.668 -1.754 1.00 0.00 C ATOM 382 O LYS A 25 3.178 3.832 -0.880 1.00 0.00 O ATOM 383 CB LYS A 25 3.098 7.140 -0.989 1.00 0.00 C ATOM 384 CG LYS A 25 2.410 6.717 0.310 1.00 0.00 C ATOM 385 CD LYS A 25 3.398 6.165 1.353 1.00 0.00 C ATOM 386 CE LYS A 25 4.271 7.265 1.973 1.00 0.00 C ATOM 387 NZ LYS A 25 5.330 6.704 2.832 1.00 0.00 N ATOM 0 H LYS A 25 3.531 7.259 -3.414 1.00 0.00 H new ATOM 0 HA LYS A 25 4.697 5.807 -1.247 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.858 7.886 -0.756 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.364 7.623 -1.633 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.883 7.572 0.732 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.660 5.958 0.089 1.00 0.00 H new ATOM 0 HD2 LYS A 25 2.843 5.658 2.142 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.038 5.419 0.883 1.00 0.00 H new ATOM 0 HE2 LYS A 25 4.723 7.860 1.180 1.00 0.00 H new ATOM 0 HE3 LYS A 25 3.646 7.938 2.559 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 5.777 7.469 3.376 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 4.915 6.011 3.487 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 6.046 6.236 2.240 1.00 0.00 H new ATOM 401 N GLN A 26 2.086 4.462 -2.746 1.00 0.00 N ATOM 402 CA GLN A 26 1.333 3.223 -2.889 1.00 0.00 C ATOM 403 C GLN A 26 2.280 2.044 -3.107 1.00 0.00 C ATOM 404 O GLN A 26 2.253 1.078 -2.344 1.00 0.00 O ATOM 405 CB GLN A 26 0.333 3.295 -4.052 1.00 0.00 C ATOM 406 CG GLN A 26 -0.870 4.196 -3.768 1.00 0.00 C ATOM 407 CD GLN A 26 -1.870 4.171 -4.923 1.00 0.00 C ATOM 408 OE1 GLN A 26 -2.041 3.153 -5.589 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.537 5.298 -5.169 1.00 0.00 N ATOM 0 H GLN A 26 1.882 5.154 -3.467 1.00 0.00 H new ATOM 0 HA GLN A 26 0.774 3.078 -1.965 1.00 0.00 H new ATOM 0 HB2 GLN A 26 0.848 3.659 -4.941 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -0.022 2.290 -4.278 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.362 3.870 -2.852 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.530 5.218 -3.601 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.370 6.125 -4.596 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.215 5.334 -5.931 1.00 0.00 H new ATOM 418 N LEU A 27 3.109 2.117 -4.156 1.00 0.00 N ATOM 419 CA LEU A 27 4.012 1.032 -4.524 1.00 0.00 C ATOM 420 C LEU A 27 5.051 0.791 -3.426 1.00 0.00 C ATOM 421 O LEU A 27 5.387 -0.355 -3.131 1.00 0.00 O ATOM 422 CB LEU A 27 4.593 1.313 -5.924 1.00 0.00 C ATOM 423 CG LEU A 27 5.902 2.114 -6.009 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.163 1.260 -5.804 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.000 2.762 -7.396 1.00 0.00 C ATOM 0 H LEU A 27 3.169 2.930 -4.769 1.00 0.00 H new ATOM 0 HA LEU A 27 3.475 0.087 -4.600 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.754 0.355 -6.418 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.836 1.846 -6.500 1.00 0.00 H new ATOM 0 HG LEU A 27 5.865 2.849 -5.205 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.047 1.893 -5.878 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.131 0.795 -4.819 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.206 0.486 -6.570 1.00 0.00 H new ATOM 0 HD21 LEU A 27 6.926 3.333 -7.466 1.00 0.00 H new ATOM 0 HD22 LEU A 27 5.993 1.986 -8.161 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.151 3.428 -7.547 1.00 0.00 H new ATOM 437 N GLN A 28 5.514 1.875 -2.796 1.00 0.00 N ATOM 438 CA GLN A 28 6.406 1.863 -1.646 1.00 0.00 C ATOM 439 C GLN A 28 5.780 1.034 -0.525 1.00 0.00 C ATOM 440 O GLN A 28 6.414 0.106 -0.035 1.00 0.00 O ATOM 441 CB GLN A 28 6.712 3.308 -1.217 1.00 0.00 C ATOM 442 CG GLN A 28 7.747 3.421 -0.082 1.00 0.00 C ATOM 443 CD GLN A 28 7.175 4.073 1.178 1.00 0.00 C ATOM 444 OE1 GLN A 28 7.692 5.067 1.682 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.088 3.509 1.697 1.00 0.00 N ATOM 0 H GLN A 28 5.264 2.819 -3.089 1.00 0.00 H new ATOM 0 HA GLN A 28 7.357 1.395 -1.903 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.075 3.863 -2.082 1.00 0.00 H new ATOM 0 HB3 GLN A 28 5.785 3.785 -0.898 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.118 2.427 0.165 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.600 4.002 -0.431 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.681 2.684 1.256 1.00 0.00 H new ATOM 0 HE22 GLN A 28 5.661 3.901 2.536 1.00 0.00 H new ATOM 454 N MET A 29 4.539 1.335 -0.124 1.00 0.00 N ATOM 455 CA MET A 29 3.854 0.582 0.917 1.00 0.00 C ATOM 456 C MET A 29 3.752 -0.899 0.556 1.00 0.00 C ATOM 457 O MET A 29 3.996 -1.741 1.416 1.00 0.00 O ATOM 458 CB MET A 29 2.472 1.187 1.170 1.00 0.00 C ATOM 459 CG MET A 29 2.580 2.528 1.900 1.00 0.00 C ATOM 460 SD MET A 29 2.832 2.432 3.694 1.00 0.00 S ATOM 461 CE MET A 29 1.186 1.904 4.236 1.00 0.00 C ATOM 0 H MET A 29 3.991 2.102 -0.512 1.00 0.00 H new ATOM 0 HA MET A 29 4.438 0.648 1.835 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.954 1.327 0.221 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.872 0.495 1.761 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.406 3.091 1.466 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.671 3.098 1.710 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.128 1.953 5.323 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.432 2.561 3.802 1.00 0.00 H new ATOM 0 HE3 MET A 29 1.006 0.880 3.909 1.00 0.00 H new ATOM 471 N LYS A 30 3.426 -1.224 -0.702 1.00 0.00 N ATOM 472 CA LYS A 30 3.362 -2.613 -1.136 1.00 0.00 C ATOM 473 C LYS A 30 4.691 -3.336 -0.916 1.00 0.00 C ATOM 474 O LYS A 30 4.693 -4.402 -0.305 1.00 0.00 O ATOM 475 CB LYS A 30 2.920 -2.734 -2.601 1.00 0.00 C ATOM 476 CG LYS A 30 1.454 -2.344 -2.821 1.00 0.00 C ATOM 477 CD LYS A 30 1.034 -2.728 -4.246 1.00 0.00 C ATOM 478 CE LYS A 30 -0.363 -2.221 -4.625 1.00 0.00 C ATOM 479 NZ LYS A 30 -1.403 -2.664 -3.678 1.00 0.00 N ATOM 0 H LYS A 30 3.205 -0.543 -1.429 1.00 0.00 H new ATOM 0 HA LYS A 30 2.607 -3.098 -0.517 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.555 -2.100 -3.219 1.00 0.00 H new ATOM 0 HB3 LYS A 30 3.071 -3.760 -2.936 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.818 -2.849 -2.094 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.324 -1.273 -2.668 1.00 0.00 H new ATOM 0 HD2 LYS A 30 1.762 -2.328 -4.952 1.00 0.00 H new ATOM 0 HD3 LYS A 30 1.058 -3.813 -4.344 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -0.352 -1.132 -4.664 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -0.614 -2.573 -5.626 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -2.340 -2.396 -4.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -1.356 -3.697 -3.569 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -1.247 -2.211 -2.755 1.00 0.00 H new ATOM 493 N LYS A 31 5.808 -2.775 -1.401 1.00 0.00 N ATOM 494 CA LYS A 31 7.104 -3.438 -1.288 1.00 0.00 C ATOM 495 C LYS A 31 7.579 -3.498 0.166 1.00 0.00 C ATOM 496 O LYS A 31 8.209 -4.479 0.556 1.00 0.00 O ATOM 497 CB LYS A 31 8.154 -2.791 -2.207 1.00 0.00 C ATOM 498 CG LYS A 31 8.509 -1.341 -1.869 1.00 0.00 C ATOM 499 CD LYS A 31 9.621 -0.789 -2.771 1.00 0.00 C ATOM 500 CE LYS A 31 11.026 -1.280 -2.393 1.00 0.00 C ATOM 501 NZ LYS A 31 11.495 -0.710 -1.117 1.00 0.00 N ATOM 0 H LYS A 31 5.835 -1.870 -1.871 1.00 0.00 H new ATOM 0 HA LYS A 31 6.974 -4.466 -1.626 1.00 0.00 H new ATOM 0 HB2 LYS A 31 9.064 -3.389 -2.170 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.789 -2.829 -3.233 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.620 -0.719 -1.970 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.825 -1.280 -0.828 1.00 0.00 H new ATOM 0 HD2 LYS A 31 9.413 -1.072 -3.803 1.00 0.00 H new ATOM 0 HD3 LYS A 31 9.603 0.300 -2.729 1.00 0.00 H new ATOM 0 HE2 LYS A 31 11.021 -2.368 -2.322 1.00 0.00 H new ATOM 0 HE3 LYS A 31 11.726 -1.015 -3.185 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 12.484 -0.989 -0.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 11.430 0.327 -1.155 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 10.903 -1.066 -0.339 1.00 0.00 H new ATOM 515 N GLU A 32 7.284 -2.462 0.963 1.00 0.00 N ATOM 516 CA GLU A 32 7.752 -2.357 2.333 1.00 0.00 C ATOM 517 C GLU A 32 7.008 -3.375 3.197 1.00 0.00 C ATOM 518 O GLU A 32 7.633 -4.254 3.785 1.00 0.00 O ATOM 519 CB GLU A 32 7.520 -0.926 2.846 1.00 0.00 C ATOM 520 CG GLU A 32 8.567 0.081 2.345 1.00 0.00 C ATOM 521 CD GLU A 32 10.005 -0.321 2.650 1.00 0.00 C ATOM 522 OE1 GLU A 32 10.798 -0.425 1.715 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.305 -0.545 3.960 1.00 0.00 O ATOM 0 H GLU A 32 6.710 -1.674 0.664 1.00 0.00 H new ATOM 0 HA GLU A 32 8.820 -2.571 2.383 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.530 -0.593 2.536 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.527 -0.933 3.936 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.454 0.202 1.268 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.368 1.053 2.797 1.00 0.00 H new