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= -0.838 X(o=-0.84,f=-0.84) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.391 USER MOD Single : A 17 GLN : amide:sc= -0.339 X(o=-0.34,f=0) USER MOD Single : A 25 LYS NZ :NH3+ 143:sc= 0.333 (180deg=0.00586) USER MOD Single : A 26 GLN : amide:sc= 0.792 K(o=0.79,f=-0.85) USER MOD Single : A 28 GLN : amide:sc= -0.484 X(o=-0.48,f=0) USER MOD Single : A 29 MET CE :methyl 177:sc= 0 (180deg=-0.0054) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 LYS NZ :NH3+ -134:sc= -0.0855 (180deg=-0.781) USER MOD ----------------------------------------------------------------- ATOM 74 N GLN A 5 -8.896 -6.036 1.322 1.00 0.00 N ATOM 75 CA GLN A 5 -9.171 -5.805 2.730 1.00 0.00 C ATOM 76 C GLN A 5 -7.961 -6.152 3.614 1.00 0.00 C ATOM 77 O GLN A 5 -7.577 -5.356 4.469 1.00 0.00 O ATOM 78 CB GLN A 5 -10.434 -6.582 3.087 1.00 0.00 C ATOM 79 CG GLN A 5 -11.665 -5.797 2.620 1.00 0.00 C ATOM 80 CD GLN A 5 -11.770 -5.636 1.098 1.00 0.00 C ATOM 81 OE1 GLN A 5 -12.139 -6.582 0.407 1.00 0.00 O ATOM 82 NE2 GLN A 5 -11.450 -4.455 0.559 1.00 0.00 N ATOM 0 HA GLN A 5 -9.346 -4.746 2.920 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -10.415 -7.564 2.615 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -10.481 -6.746 4.164 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -12.561 -6.300 2.983 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -11.646 -4.808 3.078 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -11.147 -3.687 1.157 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -11.509 -4.322 -0.451 1.00 0.00 H new ATOM 91 N ASP A 6 -7.351 -7.330 3.412 1.00 0.00 N ATOM 92 CA ASP A 6 -6.122 -7.744 4.101 1.00 0.00 C ATOM 93 C ASP A 6 -4.987 -6.748 3.873 1.00 0.00 C ATOM 94 O ASP A 6 -4.211 -6.440 4.773 1.00 0.00 O ATOM 95 CB ASP A 6 -5.678 -9.131 3.613 1.00 0.00 C ATOM 96 CG ASP A 6 -5.185 -9.996 4.768 1.00 0.00 C ATOM 97 OD1 ASP A 6 -3.977 -10.143 4.938 1.00 0.00 O ATOM 98 OD2 ASP A 6 -6.151 -10.559 5.548 1.00 0.00 O ATOM 0 H ASP A 6 -7.703 -8.029 2.758 1.00 0.00 H new ATOM 0 HA ASP A 6 -6.345 -7.779 5.167 1.00 0.00 H new ATOM 0 HB2 ASP A 6 -6.511 -9.627 3.115 1.00 0.00 H new ATOM 0 HB3 ASP A 6 -4.884 -9.021 2.874 1.00 0.00 H new ATOM 104 N PHE A 7 -4.930 -6.248 2.640 1.00 0.00 N ATOM 105 CA PHE A 7 -4.093 -5.166 2.171 1.00 0.00 C ATOM 106 C PHE A 7 -4.256 -4.010 3.128 1.00 0.00 C ATOM 107 O PHE A 7 -3.269 -3.588 3.696 1.00 0.00 O ATOM 108 CB PHE A 7 -4.527 -4.816 0.743 1.00 0.00 C ATOM 109 CG PHE A 7 -3.940 -3.581 0.084 1.00 0.00 C ATOM 110 CD1 PHE A 7 -4.399 -2.287 0.409 1.00 0.00 C ATOM 111 CD2 PHE A 7 -2.993 -3.742 -0.942 1.00 0.00 C ATOM 112 CE1 PHE A 7 -3.979 -1.181 -0.349 1.00 0.00 C ATOM 113 CE2 PHE A 7 -2.605 -2.645 -1.726 1.00 0.00 C ATOM 114 CZ PHE A 7 -3.115 -1.370 -1.441 1.00 0.00 C ATOM 0 H PHE A 7 -5.515 -6.623 1.893 1.00 0.00 H new ATOM 0 HA PHE A 7 -3.037 -5.434 2.142 1.00 0.00 H new ATOM 0 HB2 PHE A 7 -4.295 -5.671 0.108 1.00 0.00 H new ATOM 0 HB3 PHE A 7 -5.611 -4.706 0.745 1.00 0.00 H new ATOM 0 HD1 PHE A 7 -5.073 -2.147 1.241 1.00 0.00 H new ATOM 0 HD2 PHE A 7 -2.562 -4.715 -1.128 1.00 0.00 H new ATOM 0 HE1 PHE A 7 -4.319 -0.188 -0.093 1.00 0.00 H new ATOM 0 HE2 PHE A 7 -1.916 -2.782 -2.546 1.00 0.00 H new ATOM 0 HZ PHE A 7 -2.843 -0.530 -2.063 1.00 0.00 H new ATOM 124 N VAL A 8 -5.477 -3.527 3.363 1.00 0.00 N ATOM 125 CA VAL A 8 -5.676 -2.384 4.240 1.00 0.00 C ATOM 126 C VAL A 8 -5.188 -2.683 5.658 1.00 0.00 C ATOM 127 O VAL A 8 -4.720 -1.768 6.333 1.00 0.00 O ATOM 128 CB VAL A 8 -7.143 -1.942 4.196 1.00 0.00 C ATOM 129 CG1 VAL A 8 -7.552 -1.079 5.397 1.00 0.00 C ATOM 130 CG2 VAL A 8 -7.348 -1.205 2.877 1.00 0.00 C ATOM 0 H VAL A 8 -6.333 -3.909 2.960 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.072 -1.549 3.884 1.00 0.00 H new ATOM 0 HB VAL A 8 -7.787 -2.819 4.258 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -8.602 -0.800 5.304 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -7.407 -1.644 6.318 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -6.938 -0.178 5.424 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -8.383 -0.871 2.804 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -6.685 -0.341 2.836 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -7.123 -1.875 2.047 1.00 0.00 H new ATOM 140 N SER A 9 -5.257 -3.943 6.103 1.00 0.00 N ATOM 141 CA SER A 9 -4.751 -4.290 7.426 1.00 0.00 C ATOM 142 C SER A 9 -3.225 -4.125 7.471 1.00 0.00 C ATOM 143 O SER A 9 -2.694 -3.491 8.380 1.00 0.00 O ATOM 144 CB SER A 9 -5.196 -5.705 7.818 1.00 0.00 C ATOM 145 OG SER A 9 -4.869 -5.959 9.168 1.00 0.00 O ATOM 0 H SER A 9 -5.651 -4.722 5.575 1.00 0.00 H new ATOM 0 HA SER A 9 -5.173 -3.607 8.163 1.00 0.00 H new ATOM 0 HB2 SER A 9 -6.271 -5.811 7.670 1.00 0.00 H new ATOM 0 HB3 SER A 9 -4.711 -6.439 7.174 1.00 0.00 H new ATOM 0 HG SER A 9 -5.158 -6.864 9.410 1.00 0.00 H new ATOM 151 N VAL A 10 -2.531 -4.681 6.472 1.00 0.00 N ATOM 152 CA VAL A 10 -1.075 -4.689 6.358 1.00 0.00 C ATOM 153 C VAL A 10 -0.518 -3.305 5.973 1.00 0.00 C ATOM 154 O VAL A 10 0.592 -2.950 6.369 1.00 0.00 O ATOM 155 CB VAL A 10 -0.688 -5.783 5.343 1.00 0.00 C ATOM 156 CG1 VAL A 10 0.803 -5.763 4.996 1.00 0.00 C ATOM 157 CG2 VAL A 10 -1.035 -7.174 5.894 1.00 0.00 C ATOM 0 H VAL A 10 -2.989 -5.155 5.693 1.00 0.00 H new ATOM 0 HA VAL A 10 -0.627 -4.915 7.326 1.00 0.00 H new ATOM 0 HB VAL A 10 -1.257 -5.573 4.437 1.00 0.00 H new ATOM 0 HG11 VAL A 10 1.020 -6.554 4.278 1.00 0.00 H new ATOM 0 HG12 VAL A 10 1.063 -4.797 4.562 1.00 0.00 H new ATOM 0 HG13 VAL A 10 1.389 -5.924 5.901 1.00 0.00 H new ATOM 0 HG21 VAL A 10 -0.755 -7.934 5.165 1.00 0.00 H new ATOM 0 HG22 VAL A 10 -0.490 -7.344 6.823 1.00 0.00 H new ATOM 0 HG23 VAL A 10 -2.106 -7.232 6.086 1.00 0.00 H new ATOM 167 N PHE A 11 -1.278 -2.532 5.191 1.00 0.00 N ATOM 168 CA PHE A 11 -0.915 -1.226 4.661 1.00 0.00 C ATOM 169 C PHE A 11 -1.267 -0.144 5.679 1.00 0.00 C ATOM 170 O PHE A 11 -0.663 0.926 5.659 1.00 0.00 O ATOM 171 CB PHE A 11 -1.613 -0.998 3.306 1.00 0.00 C ATOM 172 CG PHE A 11 -0.947 -1.701 2.126 1.00 0.00 C ATOM 173 CD1 PHE A 11 -0.692 -3.087 2.164 1.00 0.00 C ATOM 174 CD2 PHE A 11 -0.567 -0.969 0.982 1.00 0.00 C ATOM 175 CE1 PHE A 11 -0.096 -3.736 1.075 1.00 0.00 C ATOM 176 CE2 PHE A 11 0.044 -1.620 -0.106 1.00 0.00 C ATOM 177 CZ PHE A 11 0.252 -3.010 -0.070 1.00 0.00 C ATOM 0 H PHE A 11 -2.211 -2.821 4.899 1.00 0.00 H new ATOM 0 HA PHE A 11 0.160 -1.179 4.486 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -2.645 -1.340 3.381 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -1.646 0.073 3.104 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -0.959 -3.655 3.043 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -0.746 0.095 0.941 1.00 0.00 H new ATOM 0 HE1 PHE A 11 0.095 -4.798 1.119 1.00 0.00 H new ATOM 0 HE2 PHE A 11 0.354 -1.051 -0.970 1.00 0.00 H new ATOM 0 HZ PHE A 11 0.679 -3.516 -0.923 1.00 0.00 H new ATOM 187 N GLY A 12 -2.216 -0.433 6.581 1.00 0.00 N ATOM 188 CA GLY A 12 -2.777 0.518 7.524 1.00 0.00 C ATOM 189 C GLY A 12 -3.260 1.801 6.854 1.00 0.00 C ATOM 190 O GLY A 12 -3.268 2.850 7.496 1.00 0.00 O ATOM 0 H GLY A 12 -2.620 -1.366 6.669 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -3.610 0.052 8.050 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -2.025 0.766 8.274 1.00 0.00 H new ATOM 194 N ILE A 13 -3.666 1.724 5.576 1.00 0.00 N ATOM 195 CA ILE A 13 -4.301 2.828 4.879 1.00 0.00 C ATOM 196 C ILE A 13 -5.321 2.210 3.942 1.00 0.00 C ATOM 197 O ILE A 13 -5.065 1.137 3.403 1.00 0.00 O ATOM 198 CB ILE A 13 -3.309 3.711 4.102 1.00 0.00 C ATOM 199 CG1 ILE A 13 -2.424 2.950 3.097 1.00 0.00 C ATOM 200 CG2 ILE A 13 -2.445 4.541 5.063 1.00 0.00 C ATOM 201 CD1 ILE A 13 -1.803 3.895 2.067 1.00 0.00 C ATOM 0 H ILE A 13 -3.557 0.886 5.005 1.00 0.00 H new ATOM 0 HA ILE A 13 -4.763 3.498 5.604 1.00 0.00 H new ATOM 0 HB ILE A 13 -3.929 4.375 3.500 1.00 0.00 H new ATOM 0 HG12 ILE A 13 -1.634 2.424 3.632 1.00 0.00 H new ATOM 0 HG13 ILE A 13 -3.020 2.194 2.586 1.00 0.00 H new ATOM 0 HG21 ILE A 13 -1.752 5.157 4.490 1.00 0.00 H new ATOM 0 HG22 ILE A 13 -3.086 5.183 5.667 1.00 0.00 H new ATOM 0 HG23 ILE A 13 -1.883 3.873 5.716 1.00 0.00 H new ATOM 0 HD11 ILE A 13 -1.185 3.323 1.374 1.00 0.00 H new ATOM 0 HD12 ILE A 13 -2.594 4.401 1.514 1.00 0.00 H new ATOM 0 HD13 ILE A 13 -1.186 4.635 2.577 1.00 0.00 H new ATOM 213 N THR A 14 -6.465 2.875 3.766 1.00 0.00 N ATOM 214 CA THR A 14 -7.554 2.359 2.954 1.00 0.00 C ATOM 215 C THR A 14 -7.209 2.262 1.481 1.00 0.00 C ATOM 216 O THR A 14 -6.301 2.920 0.983 1.00 0.00 O ATOM 217 CB THR A 14 -8.877 3.124 3.208 1.00 0.00 C ATOM 218 OG1 THR A 14 -9.484 3.566 2.017 1.00 0.00 O ATOM 219 CG2 THR A 14 -8.737 4.407 4.032 1.00 0.00 C ATOM 0 H THR A 14 -6.656 3.785 4.185 1.00 0.00 H new ATOM 0 HA THR A 14 -7.715 1.331 3.280 1.00 0.00 H new ATOM 0 HB THR A 14 -9.461 2.376 3.744 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.315 4.041 2.230 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.716 4.869 4.155 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.323 4.167 5.012 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.071 5.099 3.517 1.00 0.00 H new ATOM 227 N ARG A 15 -7.982 1.408 0.809 1.00 0.00 N ATOM 228 CA ARG A 15 -8.019 1.247 -0.623 1.00 0.00 C ATOM 229 C ARG A 15 -8.293 2.596 -1.292 1.00 0.00 C ATOM 230 O ARG A 15 -7.689 2.927 -2.310 1.00 0.00 O ATOM 231 CB ARG A 15 -9.147 0.248 -0.930 1.00 0.00 C ATOM 232 CG ARG A 15 -8.783 -0.614 -2.121 1.00 0.00 C ATOM 233 CD ARG A 15 -10.027 -1.291 -2.699 1.00 0.00 C ATOM 234 NE ARG A 15 -9.646 -2.081 -3.869 1.00 0.00 N ATOM 235 CZ ARG A 15 -10.440 -2.430 -4.894 1.00 0.00 C ATOM 236 NH1 ARG A 15 -11.743 -2.121 -4.900 1.00 0.00 N ATOM 237 NH2 ARG A 15 -9.909 -3.103 -5.924 1.00 0.00 N ATOM 0 H ARG A 15 -8.630 0.781 1.287 1.00 0.00 H new ATOM 0 HA ARG A 15 -7.067 0.878 -1.006 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -9.329 -0.382 -0.060 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -10.073 0.787 -1.133 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -8.307 -0.002 -2.887 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -8.058 -1.370 -1.821 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -10.489 -1.932 -1.948 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -10.767 -0.541 -2.977 1.00 0.00 H new ATOM 0 HE ARG A 15 -8.678 -2.400 -3.911 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -12.150 -1.611 -4.116 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -12.329 -2.396 -5.689 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.917 -3.342 -5.920 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -10.497 -3.377 -6.712 1.00 0.00 H new ATOM 251 N GLY A 16 -9.200 3.370 -0.686 1.00 0.00 N ATOM 252 CA GLY A 16 -9.568 4.699 -1.137 1.00 0.00 C ATOM 253 C GLY A 16 -8.385 5.657 -1.032 1.00 0.00 C ATOM 254 O GLY A 16 -8.016 6.289 -2.022 1.00 0.00 O ATOM 0 H GLY A 16 -9.705 3.075 0.150 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -9.914 4.654 -2.170 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -10.398 5.073 -0.539 1.00 0.00 H new ATOM 258 N GLN A 17 -7.781 5.762 0.161 1.00 0.00 N ATOM 259 CA GLN A 17 -6.664 6.671 0.380 1.00 0.00 C ATOM 260 C GLN A 17 -5.456 6.262 -0.463 1.00 0.00 C ATOM 261 O GLN A 17 -4.769 7.121 -1.005 1.00 0.00 O ATOM 262 CB GLN A 17 -6.322 6.748 1.872 1.00 0.00 C ATOM 263 CG GLN A 17 -5.293 7.852 2.146 1.00 0.00 C ATOM 264 CD GLN A 17 -5.130 8.079 3.643 1.00 0.00 C ATOM 265 OE1 GLN A 17 -5.567 9.097 4.175 1.00 0.00 O ATOM 266 NE2 GLN A 17 -4.510 7.121 4.329 1.00 0.00 N ATOM 0 H GLN A 17 -8.053 5.225 0.985 1.00 0.00 H new ATOM 0 HA GLN A 17 -6.957 7.670 0.057 1.00 0.00 H new ATOM 0 HB2 GLN A 17 -7.228 6.940 2.447 1.00 0.00 H new ATOM 0 HB3 GLN A 17 -5.929 5.789 2.208 1.00 0.00 H new ATOM 0 HG2 GLN A 17 -4.333 7.578 1.708 1.00 0.00 H new ATOM 0 HG3 GLN A 17 -5.609 8.778 1.665 1.00 0.00 H new ATOM 0 HE21 GLN A 17 -4.163 6.292 3.847 1.00 0.00 H new ATOM 0 HE22 GLN A 17 -4.382 7.216 5.336 1.00 0.00 H new ATOM 275 N PHE A 18 -5.212 4.955 -0.603 1.00 0.00 N ATOM 276 CA PHE A 18 -4.147 4.421 -1.431 1.00 0.00 C ATOM 277 C PHE A 18 -4.335 4.874 -2.878 1.00 0.00 C ATOM 278 O PHE A 18 -3.399 5.392 -3.480 1.00 0.00 O ATOM 279 CB PHE A 18 -4.133 2.894 -1.315 1.00 0.00 C ATOM 280 CG PHE A 18 -3.124 2.216 -2.218 1.00 0.00 C ATOM 281 CD1 PHE A 18 -3.494 1.834 -3.522 1.00 0.00 C ATOM 282 CD2 PHE A 18 -1.818 1.967 -1.758 1.00 0.00 C ATOM 283 CE1 PHE A 18 -2.555 1.219 -4.368 1.00 0.00 C ATOM 284 CE2 PHE A 18 -0.892 1.321 -2.592 1.00 0.00 C ATOM 285 CZ PHE A 18 -1.258 0.956 -3.900 1.00 0.00 C ATOM 0 H PHE A 18 -5.762 4.235 -0.134 1.00 0.00 H new ATOM 0 HA PHE A 18 -3.183 4.799 -1.089 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -3.921 2.621 -0.281 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -5.127 2.513 -1.548 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.500 2.014 -3.872 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -1.528 2.273 -0.764 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -2.831 0.949 -5.377 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.102 1.104 -2.229 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.540 0.472 -4.546 1.00 0.00 H new ATOM 295 N ALA A 19 -5.543 4.705 -3.429 1.00 0.00 N ATOM 296 CA ALA A 19 -5.837 5.117 -4.796 1.00 0.00 C ATOM 297 C ALA A 19 -5.745 6.638 -4.982 1.00 0.00 C ATOM 298 O ALA A 19 -5.568 7.095 -6.110 1.00 0.00 O ATOM 299 CB ALA A 19 -7.231 4.613 -5.181 1.00 0.00 C ATOM 0 H ALA A 19 -6.333 4.283 -2.941 1.00 0.00 H new ATOM 0 HA ALA A 19 -5.085 4.677 -5.451 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -7.459 4.917 -6.203 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -7.257 3.525 -5.112 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -7.971 5.037 -4.503 1.00 0.00 H new ATOM 305 N ALA A 20 -5.812 7.416 -3.892 1.00 0.00 N ATOM 306 CA ALA A 20 -5.643 8.863 -3.914 1.00 0.00 C ATOM 307 C ALA A 20 -4.164 9.255 -3.827 1.00 0.00 C ATOM 308 O ALA A 20 -3.766 10.258 -4.418 1.00 0.00 O ATOM 309 CB ALA A 20 -6.448 9.497 -2.775 1.00 0.00 C ATOM 0 H ALA A 20 -5.988 7.044 -2.959 1.00 0.00 H new ATOM 0 HA ALA A 20 -6.020 9.240 -4.865 1.00 0.00 H new ATOM 0 HB1 ALA A 20 -6.318 10.579 -2.796 1.00 0.00 H new ATOM 0 HB2 ALA A 20 -7.504 9.256 -2.898 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -6.096 9.108 -1.820 1.00 0.00 H new ATOM 315 N LEU A 21 -3.353 8.481 -3.091 1.00 0.00 N ATOM 316 CA LEU A 21 -1.931 8.750 -2.900 1.00 0.00 C ATOM 317 C LEU A 21 -1.192 8.714 -4.247 1.00 0.00 C ATOM 318 O LEU A 21 -1.651 8.035 -5.164 1.00 0.00 O ATOM 319 CB LEU A 21 -1.331 7.705 -1.941 1.00 0.00 C ATOM 320 CG LEU A 21 -1.563 8.032 -0.458 1.00 0.00 C ATOM 321 CD1 LEU A 21 -1.134 6.848 0.413 1.00 0.00 C ATOM 322 CD2 LEU A 21 -0.777 9.271 -0.018 1.00 0.00 C ATOM 0 H LEU A 21 -3.676 7.642 -2.608 1.00 0.00 H new ATOM 0 HA LEU A 21 -1.815 9.744 -2.469 1.00 0.00 H new ATOM 0 HB2 LEU A 21 -1.764 6.729 -2.162 1.00 0.00 H new ATOM 0 HB3 LEU A 21 -0.259 7.627 -2.125 1.00 0.00 H new ATOM 0 HG LEU A 21 -2.627 8.232 -0.335 1.00 0.00 H new ATOM 0 HD11 LEU A 21 -1.302 7.089 1.463 1.00 0.00 H new ATOM 0 HD12 LEU A 21 -1.719 5.968 0.144 1.00 0.00 H new ATOM 0 HD13 LEU A 21 -0.076 6.643 0.253 1.00 0.00 H new ATOM 0 HD21 LEU A 21 -0.969 9.468 1.037 1.00 0.00 H new ATOM 0 HD22 LEU A 21 0.289 9.098 -0.167 1.00 0.00 H new ATOM 0 HD23 LEU A 21 -1.091 10.130 -0.610 1.00 0.00 H new ATOM 334 N PRO A 22 -0.053 9.421 -4.388 1.00 0.00 N ATOM 335 CA PRO A 22 0.752 9.408 -5.603 1.00 0.00 C ATOM 336 C PRO A 22 1.098 7.994 -6.063 1.00 0.00 C ATOM 337 O PRO A 22 1.349 7.120 -5.234 1.00 0.00 O ATOM 338 CB PRO A 22 2.034 10.165 -5.260 1.00 0.00 C ATOM 339 CG PRO A 22 1.607 11.115 -4.150 1.00 0.00 C ATOM 340 CD PRO A 22 0.542 10.313 -3.401 1.00 0.00 C ATOM 0 HA PRO A 22 0.196 9.865 -6.422 1.00 0.00 H new ATOM 0 HB2 PRO A 22 2.821 9.489 -4.927 1.00 0.00 H new ATOM 0 HB3 PRO A 22 2.422 10.706 -6.123 1.00 0.00 H new ATOM 0 HG2 PRO A 22 2.443 11.380 -3.502 1.00 0.00 H new ATOM 0 HG3 PRO A 22 1.205 12.046 -4.549 1.00 0.00 H new ATOM 0 HD2 PRO A 22 0.984 9.748 -2.580 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -0.210 10.972 -2.966 1.00 0.00 H new ATOM 348 N GLY A 23 1.152 7.786 -7.384 1.00 0.00 N ATOM 349 CA GLY A 23 1.514 6.515 -7.994 1.00 0.00 C ATOM 350 C GLY A 23 2.842 5.967 -7.467 1.00 0.00 C ATOM 351 O GLY A 23 3.004 4.753 -7.352 1.00 0.00 O ATOM 0 H GLY A 23 0.940 8.514 -8.066 1.00 0.00 H new ATOM 0 HA2 GLY A 23 0.724 5.788 -7.805 1.00 0.00 H new ATOM 0 HA3 GLY A 23 1.580 6.641 -9.075 1.00 0.00 H new ATOM 355 N TRP A 24 3.788 6.851 -7.122 1.00 0.00 N ATOM 356 CA TRP A 24 5.045 6.433 -6.527 1.00 0.00 C ATOM 357 C TRP A 24 4.822 5.874 -5.129 1.00 0.00 C ATOM 358 O TRP A 24 5.312 4.796 -4.822 1.00 0.00 O ATOM 359 CB TRP A 24 6.080 7.571 -6.555 1.00 0.00 C ATOM 360 CG TRP A 24 6.013 8.555 -5.425 1.00 0.00 C ATOM 361 CD1 TRP A 24 5.449 9.782 -5.448 1.00 0.00 C ATOM 362 CD2 TRP A 24 6.502 8.367 -4.066 1.00 0.00 C ATOM 363 NE1 TRP A 24 5.502 10.343 -4.186 1.00 0.00 N ATOM 364 CE2 TRP A 24 6.122 9.496 -3.287 1.00 0.00 C ATOM 365 CE3 TRP A 24 7.141 7.303 -3.394 1.00 0.00 C ATOM 366 CZ2 TRP A 24 6.368 9.569 -1.908 1.00 0.00 C ATOM 367 CZ3 TRP A 24 7.430 7.384 -2.020 1.00 0.00 C ATOM 368 CH2 TRP A 24 7.038 8.509 -1.275 1.00 0.00 C ATOM 0 H TRP A 24 3.697 7.859 -7.249 1.00 0.00 H new ATOM 0 HA TRP A 24 5.461 5.624 -7.128 1.00 0.00 H new ATOM 0 HB2 TRP A 24 7.076 7.128 -6.565 1.00 0.00 H new ATOM 0 HB3 TRP A 24 5.964 8.116 -7.492 1.00 0.00 H new ATOM 0 HD1 TRP A 24 5.021 10.253 -6.320 1.00 0.00 H new ATOM 0 HE1 TRP A 24 5.131 11.263 -3.949 1.00 0.00 H new ATOM 0 HE3 TRP A 24 7.412 6.413 -3.943 1.00 0.00 H new ATOM 0 HZ2 TRP A 24 6.046 10.429 -1.340 1.00 0.00 H new ATOM 0 HZ3 TRP A 24 7.957 6.576 -1.534 1.00 0.00 H new ATOM 0 HH2 TRP A 24 7.251 8.559 -0.217 1.00 0.00 H new ATOM 379 N LYS A 25 4.123 6.608 -4.263 1.00 0.00 N ATOM 380 CA LYS A 25 3.900 6.176 -2.896 1.00 0.00 C ATOM 381 C LYS A 25 3.112 4.858 -2.934 1.00 0.00 C ATOM 382 O LYS A 25 3.322 3.991 -2.089 1.00 0.00 O ATOM 383 CB LYS A 25 3.216 7.308 -2.118 1.00 0.00 C ATOM 384 CG LYS A 25 2.468 6.880 -0.859 1.00 0.00 C ATOM 385 CD LYS A 25 3.459 6.470 0.237 1.00 0.00 C ATOM 386 CE LYS A 25 2.732 6.277 1.572 1.00 0.00 C ATOM 387 NZ LYS A 25 3.666 5.902 2.648 1.00 0.00 N ATOM 0 H LYS A 25 3.702 7.508 -4.492 1.00 0.00 H new ATOM 0 HA LYS A 25 4.830 5.971 -2.365 1.00 0.00 H new ATOM 0 HB2 LYS A 25 3.972 8.042 -1.839 1.00 0.00 H new ATOM 0 HB3 LYS A 25 2.514 7.811 -2.784 1.00 0.00 H new ATOM 0 HG2 LYS A 25 1.842 7.698 -0.504 1.00 0.00 H new ATOM 0 HG3 LYS A 25 1.804 6.047 -1.088 1.00 0.00 H new ATOM 0 HD2 LYS A 25 3.962 5.546 -0.047 1.00 0.00 H new ATOM 0 HD3 LYS A 25 4.230 7.233 0.343 1.00 0.00 H new ATOM 0 HE2 LYS A 25 2.215 7.198 1.842 1.00 0.00 H new ATOM 0 HE3 LYS A 25 1.971 5.504 1.464 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 3.373 6.357 3.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 3.659 4.869 2.769 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 4.626 6.215 2.399 1.00 0.00 H new ATOM 401 N GLN A 26 2.233 4.695 -3.934 1.00 0.00 N ATOM 402 CA GLN A 26 1.480 3.464 -4.140 1.00 0.00 C ATOM 403 C GLN A 26 2.426 2.298 -4.414 1.00 0.00 C ATOM 404 O GLN A 26 2.407 1.300 -3.696 1.00 0.00 O ATOM 405 CB GLN A 26 0.491 3.595 -5.307 1.00 0.00 C ATOM 406 CG GLN A 26 -0.740 4.433 -4.963 1.00 0.00 C ATOM 407 CD GLN A 26 -1.754 4.437 -6.108 1.00 0.00 C ATOM 408 OE1 GLN A 26 -1.873 3.465 -6.849 1.00 0.00 O ATOM 409 NE2 GLN A 26 -2.492 5.537 -6.258 1.00 0.00 N ATOM 0 H GLN A 26 2.029 5.420 -4.621 1.00 0.00 H new ATOM 0 HA GLN A 26 0.917 3.274 -3.226 1.00 0.00 H new ATOM 0 HB2 GLN A 26 1.002 4.044 -6.159 1.00 0.00 H new ATOM 0 HB3 GLN A 26 0.170 2.600 -5.616 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -1.209 4.039 -4.062 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -0.435 5.456 -4.742 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -2.366 6.326 -5.624 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -3.182 5.590 -7.007 1.00 0.00 H new ATOM 418 N LEU A 27 3.238 2.417 -5.472 1.00 0.00 N ATOM 419 CA LEU A 27 4.137 1.352 -5.899 1.00 0.00 C ATOM 420 C LEU A 27 5.168 1.036 -4.816 1.00 0.00 C ATOM 421 O LEU A 27 5.487 -0.130 -4.587 1.00 0.00 O ATOM 422 CB LEU A 27 4.720 1.708 -7.280 1.00 0.00 C ATOM 423 CG LEU A 27 6.026 2.519 -7.331 1.00 0.00 C ATOM 424 CD1 LEU A 27 7.292 1.670 -7.139 1.00 0.00 C ATOM 425 CD2 LEU A 27 6.129 3.210 -8.696 1.00 0.00 C ATOM 0 H LEU A 27 3.286 3.255 -6.051 1.00 0.00 H new ATOM 0 HA LEU A 27 3.596 0.415 -6.030 1.00 0.00 H new ATOM 0 HB2 LEU A 27 4.885 0.777 -7.822 1.00 0.00 H new ATOM 0 HB3 LEU A 27 3.960 2.265 -7.828 1.00 0.00 H new ATOM 0 HG LEU A 27 5.978 3.229 -6.505 1.00 0.00 H new ATOM 0 HD11 LEU A 27 8.171 2.312 -7.188 1.00 0.00 H new ATOM 0 HD12 LEU A 27 7.256 1.177 -6.167 1.00 0.00 H new ATOM 0 HD13 LEU A 27 7.348 0.918 -7.926 1.00 0.00 H new ATOM 0 HD21 LEU A 27 7.052 3.788 -8.742 1.00 0.00 H new ATOM 0 HD22 LEU A 27 6.132 2.458 -9.485 1.00 0.00 H new ATOM 0 HD23 LEU A 27 5.277 3.876 -8.832 1.00 0.00 H new ATOM 437 N GLN A 28 5.640 2.077 -4.122 1.00 0.00 N ATOM 438 CA GLN A 28 6.545 1.981 -2.990 1.00 0.00 C ATOM 439 C GLN A 28 5.917 1.124 -1.890 1.00 0.00 C ATOM 440 O GLN A 28 6.527 0.149 -1.459 1.00 0.00 O ATOM 441 CB GLN A 28 6.904 3.386 -2.479 1.00 0.00 C ATOM 442 CG GLN A 28 8.049 3.343 -1.451 1.00 0.00 C ATOM 443 CD GLN A 28 7.680 3.972 -0.109 1.00 0.00 C ATOM 444 OE1 GLN A 28 8.413 4.807 0.416 1.00 0.00 O ATOM 445 NE2 GLN A 28 6.547 3.563 0.461 1.00 0.00 N ATOM 0 H GLN A 28 5.389 3.040 -4.347 1.00 0.00 H new ATOM 0 HA GLN A 28 7.469 1.496 -3.304 1.00 0.00 H new ATOM 0 HB2 GLN A 28 7.194 4.016 -3.320 1.00 0.00 H new ATOM 0 HB3 GLN A 28 6.025 3.844 -2.026 1.00 0.00 H new ATOM 0 HG2 GLN A 28 8.344 2.306 -1.290 1.00 0.00 H new ATOM 0 HG3 GLN A 28 8.916 3.861 -1.861 1.00 0.00 H new ATOM 0 HE21 GLN A 28 5.964 2.868 -0.005 1.00 0.00 H new ATOM 0 HE22 GLN A 28 6.263 3.945 1.363 1.00 0.00 H new ATOM 454 N MET A 29 4.700 1.466 -1.442 1.00 0.00 N ATOM 455 CA MET A 29 3.988 0.700 -0.429 1.00 0.00 C ATOM 456 C MET A 29 3.809 -0.757 -0.850 1.00 0.00 C ATOM 457 O MET A 29 4.025 -1.647 -0.032 1.00 0.00 O ATOM 458 CB MET A 29 2.641 1.362 -0.132 1.00 0.00 C ATOM 459 CG MET A 29 2.846 2.657 0.657 1.00 0.00 C ATOM 460 SD MET A 29 3.132 2.443 2.436 1.00 0.00 S ATOM 461 CE MET A 29 1.426 2.273 3.016 1.00 0.00 C ATOM 0 H MET A 29 4.189 2.283 -1.777 1.00 0.00 H new ATOM 0 HA MET A 29 4.585 0.694 0.483 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.120 1.576 -1.065 1.00 0.00 H new ATOM 0 HB3 MET A 29 2.010 0.678 0.436 1.00 0.00 H new ATOM 0 HG2 MET A 29 3.695 3.192 0.231 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.969 3.289 0.520 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.424 2.080 4.089 1.00 0.00 H new ATOM 0 HE2 MET A 29 0.879 3.193 2.812 1.00 0.00 H new ATOM 0 HE3 MET A 29 0.946 1.443 2.497 1.00 0.00 H new ATOM 471 N LYS A 30 3.441 -1.011 -2.112 1.00 0.00 N ATOM 472 CA LYS A 30 3.279 -2.372 -2.607 1.00 0.00 C ATOM 473 C LYS A 30 4.575 -3.176 -2.497 1.00 0.00 C ATOM 474 O LYS A 30 4.540 -4.293 -1.986 1.00 0.00 O ATOM 475 CB LYS A 30 2.723 -2.380 -4.037 1.00 0.00 C ATOM 476 CG LYS A 30 1.245 -1.969 -4.045 1.00 0.00 C ATOM 477 CD LYS A 30 0.589 -2.120 -5.425 1.00 0.00 C ATOM 478 CE LYS A 30 1.196 -1.180 -6.473 1.00 0.00 C ATOM 479 NZ LYS A 30 0.433 -1.210 -7.733 1.00 0.00 N ATOM 0 H LYS A 30 3.251 -0.287 -2.805 1.00 0.00 H new ATOM 0 HA LYS A 30 2.547 -2.867 -1.968 1.00 0.00 H new ATOM 0 HB2 LYS A 30 3.299 -1.697 -4.661 1.00 0.00 H new ATOM 0 HB3 LYS A 30 2.832 -3.375 -4.469 1.00 0.00 H new ATOM 0 HG2 LYS A 30 0.701 -2.576 -3.321 1.00 0.00 H new ATOM 0 HG3 LYS A 30 1.160 -0.932 -3.720 1.00 0.00 H new ATOM 0 HD2 LYS A 30 0.695 -3.151 -5.763 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -0.479 -1.921 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 30 1.215 -0.163 -6.083 1.00 0.00 H new ATOM 0 HE3 LYS A 30 2.230 -1.467 -6.666 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 0.871 -0.563 -8.419 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 0.436 -2.176 -8.118 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -0.547 -0.912 -7.553 1.00 0.00 H new ATOM 493 N LYS A 31 5.714 -2.631 -2.946 1.00 0.00 N ATOM 494 CA LYS A 31 6.980 -3.354 -2.850 1.00 0.00 C ATOM 495 C LYS A 31 7.450 -3.485 -1.396 1.00 0.00 C ATOM 496 O LYS A 31 8.094 -4.474 -1.056 1.00 0.00 O ATOM 497 CB LYS A 31 8.061 -2.730 -3.749 1.00 0.00 C ATOM 498 CG LYS A 31 8.533 -1.331 -3.347 1.00 0.00 C ATOM 499 CD LYS A 31 9.826 -0.893 -4.051 1.00 0.00 C ATOM 500 CE LYS A 31 9.754 -0.927 -5.585 1.00 0.00 C ATOM 501 NZ LYS A 31 10.073 -2.257 -6.137 1.00 0.00 N ATOM 0 H LYS A 31 5.781 -1.707 -3.372 1.00 0.00 H new ATOM 0 HA LYS A 31 6.803 -4.364 -3.219 1.00 0.00 H new ATOM 0 HB2 LYS A 31 8.925 -3.395 -3.762 1.00 0.00 H new ATOM 0 HB3 LYS A 31 7.678 -2.685 -4.768 1.00 0.00 H new ATOM 0 HG2 LYS A 31 7.745 -0.612 -3.572 1.00 0.00 H new ATOM 0 HG3 LYS A 31 8.690 -1.305 -2.269 1.00 0.00 H new ATOM 0 HD2 LYS A 31 10.074 0.120 -3.733 1.00 0.00 H new ATOM 0 HD3 LYS A 31 10.641 -1.538 -3.723 1.00 0.00 H new ATOM 0 HE2 LYS A 31 8.754 -0.635 -5.905 1.00 0.00 H new ATOM 0 HE3 LYS A 31 10.447 -0.192 -5.994 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 10.734 -2.153 -6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 10.511 -2.844 -5.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 9.200 -2.714 -6.469 1.00 0.00 H new ATOM 515 N GLU A 32 7.133 -2.502 -0.544 1.00 0.00 N ATOM 516 CA GLU A 32 7.566 -2.478 0.843 1.00 0.00 C ATOM 517 C GLU A 32 6.803 -3.537 1.639 1.00 0.00 C ATOM 518 O GLU A 32 7.405 -4.489 2.126 1.00 0.00 O ATOM 519 CB GLU A 32 7.356 -1.074 1.434 1.00 0.00 C ATOM 520 CG GLU A 32 8.497 -0.112 1.079 1.00 0.00 C ATOM 521 CD GLU A 32 9.769 -0.407 1.871 1.00 0.00 C ATOM 522 OE1 GLU A 32 9.878 0.032 3.012 1.00 0.00 O ATOM 523 OE2 GLU A 32 10.720 -1.145 1.231 1.00 0.00 O ATOM 0 H GLU A 32 6.564 -1.698 -0.808 1.00 0.00 H new ATOM 0 HA GLU A 32 8.629 -2.710 0.899 1.00 0.00 H new ATOM 0 HB2 GLU A 32 6.414 -0.666 1.068 1.00 0.00 H new ATOM 0 HB3 GLU A 32 7.271 -1.148 2.518 1.00 0.00 H new ATOM 0 HG2 GLU A 32 8.711 -0.183 0.012 1.00 0.00 H new ATOM 0 HG3 GLU A 32 8.180 0.913 1.273 1.00 0.00 H new