USER MOD reduce.3.24.130724 H: found=0, std=0, add=368, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 369 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 31 ASN : amide:sc= 0.812 K(o=1.3,f=-9.9!) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -173:sc= 0.507 (180deg=-0.56) USER MOD Single : A 6 SER OG : rot 180:sc= 0.0239 USER MOD Single : A 8 SER OG : rot 180:sc= 0 USER MOD Single : A 11 GLN : amide:sc= -0.758 K(o=-0.76,f=-4.9!) USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 170:sc= 0 (180deg=-0.0851) USER MOD Single : A 19 SER OG : rot 180:sc= 0 USER MOD Single : A 21 SER OG : rot 7:sc= 1.24 USER MOD Single : A 22 SER OG : rot 112:sc= -0.369 USER MOD Single : A 24 GLN : amide:sc= -0.497 K(o=-0.5,f=-6.7!) USER MOD Single : A 25 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 26 GLN : amide:sc= -0.252 K(o=-0.25,f=-0.8) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-1.5) USER MOD Single : A 28 GLN :FLIP amide:sc= -0.351 F(o=-1.2,f=-0.35) USER MOD Single : A 35 SER OG : rot 27:sc= 0.416 USER MOD Single : A 36 ASN : amide:sc= -1.31! C(o=-1.3!,f=-7.1!) USER MOD Single : A 38 GLN : amide:sc= -0.292 X(o=-0.29,f=-0.27) USER MOD Single : A 40 MET CE :methyl -135:sc= 0 (180deg=-0.506) USER MOD Single : A 45 LYS NZ :NH3+ -132:sc= -1.33 (180deg=-3.35!) USER MOD Single : A 46 GLN :FLIP amide:sc=-0.000783 F(o=-0.79,f=-0.00078) USER MOD Single : A 48 THR OG1 : rot 72:sc= -0.875! USER MOD ----------------------------------------------------------------- ATOM 66 N ILE A 5 -5.333 13.555 2.326 1.00 0.00 N ATOM 67 CA ILE A 5 -6.057 12.362 1.904 1.00 0.00 C ATOM 68 C ILE A 5 -6.833 11.749 3.065 1.00 0.00 C ATOM 69 O ILE A 5 -6.303 11.585 4.169 1.00 0.00 O ATOM 70 CB ILE A 5 -5.115 11.303 1.287 1.00 0.00 C ATOM 71 CG1 ILE A 5 -3.985 10.948 2.257 1.00 0.00 C ATOM 72 CG2 ILE A 5 -4.554 11.810 -0.034 1.00 0.00 C ATOM 73 CD1 ILE A 5 -3.067 9.852 1.754 1.00 0.00 C ATOM 0 HA ILE A 5 -6.762 12.679 1.135 1.00 0.00 H new ATOM 0 HB ILE A 5 -5.689 10.396 1.097 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -3.394 11.842 2.454 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -4.419 10.637 3.207 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -3.892 11.057 -0.461 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -5.373 12.007 -0.726 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -3.995 12.730 0.137 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -2.293 9.657 2.496 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -3.644 8.943 1.585 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -2.603 10.167 0.819 1.00 0.00 H new ATOM 85 N SER A 6 -8.099 11.446 2.804 1.00 0.00 N ATOM 86 CA SER A 6 -8.991 10.873 3.796 1.00 0.00 C ATOM 87 C SER A 6 -8.459 9.532 4.299 1.00 0.00 C ATOM 88 O SER A 6 -8.263 8.599 3.517 1.00 0.00 O ATOM 89 CB SER A 6 -10.372 10.677 3.171 1.00 0.00 C ATOM 90 OG SER A 6 -10.751 11.809 2.404 1.00 0.00 O ATOM 0 H SER A 6 -8.534 11.593 1.893 1.00 0.00 H new ATOM 0 HA SER A 6 -9.057 11.553 4.645 1.00 0.00 H new ATOM 0 HB2 SER A 6 -10.365 9.790 2.537 1.00 0.00 H new ATOM 0 HB3 SER A 6 -11.108 10.502 3.956 1.00 0.00 H new ATOM 0 HG SER A 6 -11.637 11.658 2.014 1.00 0.00 H new ATOM 96 N PRO A 7 -8.222 9.419 5.616 1.00 0.00 N ATOM 97 CA PRO A 7 -7.727 8.182 6.230 1.00 0.00 C ATOM 98 C PRO A 7 -8.709 7.030 6.058 1.00 0.00 C ATOM 99 O PRO A 7 -8.324 5.863 6.063 1.00 0.00 O ATOM 100 CB PRO A 7 -7.578 8.541 7.712 1.00 0.00 C ATOM 101 CG PRO A 7 -7.545 10.030 7.752 1.00 0.00 C ATOM 102 CD PRO A 7 -8.404 10.490 6.610 1.00 0.00 C ATOM 0 HA PRO A 7 -6.797 7.844 5.772 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.410 8.150 8.297 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -6.666 8.116 8.130 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.925 10.404 8.703 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -6.525 10.401 7.648 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -9.448 10.595 6.905 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -8.082 11.458 6.226 1.00 0.00 H new ATOM 110 N SER A 8 -9.977 7.370 5.886 1.00 0.00 N ATOM 111 CA SER A 8 -11.022 6.375 5.717 1.00 0.00 C ATOM 112 C SER A 8 -10.893 5.655 4.375 1.00 0.00 C ATOM 113 O SER A 8 -11.433 4.564 4.193 1.00 0.00 O ATOM 114 CB SER A 8 -12.389 7.047 5.834 1.00 0.00 C ATOM 115 OG SER A 8 -12.446 7.857 6.997 1.00 0.00 O ATOM 0 H SER A 8 -10.308 8.335 5.860 1.00 0.00 H new ATOM 0 HA SER A 8 -10.918 5.626 6.502 1.00 0.00 H new ATOM 0 HB2 SER A 8 -12.578 7.656 4.950 1.00 0.00 H new ATOM 0 HB3 SER A 8 -13.171 6.289 5.873 1.00 0.00 H new ATOM 0 HG SER A 8 -13.327 8.282 7.057 1.00 0.00 H new ATOM 121 N ALA A 9 -10.167 6.264 3.440 1.00 0.00 N ATOM 122 CA ALA A 9 -9.965 5.670 2.127 1.00 0.00 C ATOM 123 C ALA A 9 -9.061 4.446 2.219 1.00 0.00 C ATOM 124 O ALA A 9 -9.367 3.398 1.661 1.00 0.00 O ATOM 125 CB ALA A 9 -9.375 6.690 1.165 1.00 0.00 C ATOM 0 H ALA A 9 -9.711 7.167 3.570 1.00 0.00 H new ATOM 0 HA ALA A 9 -10.936 5.352 1.746 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -9.231 6.228 0.188 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -10.056 7.536 1.069 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -8.415 7.038 1.547 1.00 0.00 H new ATOM 131 N LEU A 10 -7.955 4.583 2.943 1.00 0.00 N ATOM 132 CA LEU A 10 -6.989 3.497 3.084 1.00 0.00 C ATOM 133 C LEU A 10 -7.555 2.377 3.948 1.00 0.00 C ATOM 134 O LEU A 10 -7.306 1.198 3.707 1.00 0.00 O ATOM 135 CB LEU A 10 -5.672 4.028 3.661 1.00 0.00 C ATOM 136 CG LEU A 10 -5.746 4.700 5.035 1.00 0.00 C ATOM 137 CD1 LEU A 10 -5.458 3.700 6.148 1.00 0.00 C ATOM 138 CD2 LEU A 10 -4.778 5.872 5.102 1.00 0.00 C ATOM 0 H LEU A 10 -7.704 5.436 3.442 1.00 0.00 H new ATOM 0 HA LEU A 10 -6.786 3.083 2.096 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -4.969 3.197 3.726 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -5.255 4.745 2.954 1.00 0.00 H new ATOM 0 HG LEU A 10 -6.759 5.077 5.177 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -5.517 4.203 7.113 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -6.192 2.895 6.113 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.459 3.286 6.015 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.841 6.340 6.084 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.762 5.515 4.935 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -5.037 6.602 4.335 1.00 0.00 H new ATOM 150 N GLN A 11 -8.305 2.766 4.959 1.00 0.00 N ATOM 151 CA GLN A 11 -8.978 1.812 5.839 1.00 0.00 C ATOM 152 C GLN A 11 -9.955 0.958 5.050 1.00 0.00 C ATOM 153 O GLN A 11 -9.925 -0.266 5.134 1.00 0.00 O ATOM 154 CB GLN A 11 -9.738 2.544 6.949 1.00 0.00 C ATOM 155 CG GLN A 11 -8.855 3.344 7.890 1.00 0.00 C ATOM 156 CD GLN A 11 -8.025 2.479 8.820 1.00 0.00 C ATOM 157 OE1 GLN A 11 -7.634 1.358 8.482 1.00 0.00 O ATOM 158 NE2 GLN A 11 -7.764 2.994 10.007 1.00 0.00 N ATOM 0 H GLN A 11 -8.469 3.744 5.199 1.00 0.00 H new ATOM 0 HA GLN A 11 -8.215 1.174 6.285 1.00 0.00 H new ATOM 0 HB2 GLN A 11 -10.465 3.216 6.493 1.00 0.00 H new ATOM 0 HB3 GLN A 11 -10.300 1.813 7.531 1.00 0.00 H new ATOM 0 HG2 GLN A 11 -8.189 3.975 7.302 1.00 0.00 H new ATOM 0 HG3 GLN A 11 -9.480 4.009 8.486 1.00 0.00 H new ATOM 0 HE21 GLN A 11 -8.107 3.925 10.246 1.00 0.00 H new ATOM 0 HE22 GLN A 11 -7.220 2.461 10.686 1.00 0.00 H new ATOM 167 N ASP A 12 -10.788 1.616 4.250 1.00 0.00 N ATOM 168 CA ASP A 12 -11.781 0.933 3.421 1.00 0.00 C ATOM 169 C ASP A 12 -11.081 0.096 2.365 1.00 0.00 C ATOM 170 O ASP A 12 -11.586 -0.922 1.918 1.00 0.00 O ATOM 171 CB ASP A 12 -12.697 1.955 2.743 1.00 0.00 C ATOM 172 CG ASP A 12 -13.987 1.348 2.230 1.00 0.00 C ATOM 173 OD1 ASP A 12 -14.947 1.234 3.026 1.00 0.00 O ATOM 174 OD2 ASP A 12 -14.066 1.017 1.033 1.00 0.00 O ATOM 0 H ASP A 12 -10.796 2.632 4.157 1.00 0.00 H new ATOM 0 HA ASP A 12 -12.383 0.284 4.057 1.00 0.00 H new ATOM 0 HB2 ASP A 12 -12.933 2.749 3.451 1.00 0.00 H new ATOM 0 HB3 ASP A 12 -12.164 2.417 1.912 1.00 0.00 H new ATOM 179 N LEU A 13 -9.904 0.553 1.994 1.00 0.00 N ATOM 180 CA LEU A 13 -9.108 -0.043 0.931 1.00 0.00 C ATOM 181 C LEU A 13 -8.766 -1.501 1.237 1.00 0.00 C ATOM 182 O LEU A 13 -8.998 -2.381 0.419 1.00 0.00 O ATOM 183 CB LEU A 13 -7.837 0.808 0.765 1.00 0.00 C ATOM 184 CG LEU A 13 -6.779 0.319 -0.222 1.00 0.00 C ATOM 185 CD1 LEU A 13 -6.098 1.512 -0.869 1.00 0.00 C ATOM 186 CD2 LEU A 13 -5.737 -0.538 0.481 1.00 0.00 C ATOM 0 H LEU A 13 -9.462 1.363 2.428 1.00 0.00 H new ATOM 0 HA LEU A 13 -9.677 -0.053 0.001 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -8.141 1.810 0.461 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -7.365 0.901 1.743 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.271 -0.286 -0.983 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.343 1.162 -1.573 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -6.839 2.111 -1.399 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.622 2.121 -0.100 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -4.994 -0.874 -0.242 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -5.247 0.049 1.258 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -6.222 -1.404 0.932 1.00 0.00 H new ATOM 198 N LEU A 14 -8.239 -1.746 2.425 1.00 0.00 N ATOM 199 CA LEU A 14 -7.890 -3.103 2.862 1.00 0.00 C ATOM 200 C LEU A 14 -9.151 -3.886 3.203 1.00 0.00 C ATOM 201 O LEU A 14 -9.293 -5.078 2.931 1.00 0.00 O ATOM 202 CB LEU A 14 -7.004 -3.003 4.104 1.00 0.00 C ATOM 203 CG LEU A 14 -6.071 -1.791 4.113 1.00 0.00 C ATOM 204 CD1 LEU A 14 -6.034 -1.147 5.494 1.00 0.00 C ATOM 205 CD2 LEU A 14 -4.670 -2.183 3.667 1.00 0.00 C ATOM 0 H LEU A 14 -8.039 -1.022 3.115 1.00 0.00 H new ATOM 0 HA LEU A 14 -7.362 -3.620 2.060 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -7.640 -2.964 4.988 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.404 -3.910 4.183 1.00 0.00 H new ATOM 0 HG LEU A 14 -6.461 -1.060 3.405 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.364 -0.287 5.477 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -7.037 -0.820 5.770 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -5.675 -1.872 6.224 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -4.025 -1.305 3.681 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -4.271 -2.938 4.344 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -4.710 -2.587 2.656 1.00 0.00 H new ATOM 217 N ARG A 15 -10.050 -3.148 3.796 1.00 0.00 N ATOM 218 CA ARG A 15 -11.272 -3.608 4.377 1.00 0.00 C ATOM 219 C ARG A 15 -12.291 -4.053 3.331 1.00 0.00 C ATOM 220 O ARG A 15 -13.138 -4.898 3.594 1.00 0.00 O ATOM 221 CB ARG A 15 -11.789 -2.430 5.190 1.00 0.00 C ATOM 222 CG ARG A 15 -13.176 -2.583 5.704 1.00 0.00 C ATOM 223 CD ARG A 15 -13.508 -1.500 6.717 1.00 0.00 C ATOM 224 NE ARG A 15 -12.417 -1.285 7.673 1.00 0.00 N ATOM 225 CZ ARG A 15 -12.469 -0.429 8.697 1.00 0.00 C ATOM 226 NH1 ARG A 15 -13.566 0.277 8.933 1.00 0.00 N ATOM 227 NH2 ARG A 15 -11.415 -0.274 9.482 1.00 0.00 N ATOM 0 H ARG A 15 -9.935 -2.139 3.890 1.00 0.00 H new ATOM 0 HA ARG A 15 -11.105 -4.493 4.990 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -11.120 -2.269 6.035 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -11.743 -1.533 4.572 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -13.881 -2.537 4.874 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -13.290 -3.564 6.166 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -13.720 -0.568 6.194 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -14.414 -1.775 7.257 1.00 0.00 H new ATOM 0 HE ARG A 15 -11.561 -1.825 7.548 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -14.381 0.169 8.330 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -13.595 0.928 9.718 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -10.564 -0.808 9.305 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -11.453 0.379 10.264 1.00 0.00 H new ATOM 241 N THR A 16 -12.195 -3.491 2.146 1.00 0.00 N ATOM 242 CA THR A 16 -13.291 -3.518 1.205 1.00 0.00 C ATOM 243 C THR A 16 -13.626 -4.926 0.750 1.00 0.00 C ATOM 244 O THR A 16 -14.790 -5.331 0.756 1.00 0.00 O ATOM 245 CB THR A 16 -12.973 -2.648 -0.034 1.00 0.00 C ATOM 246 OG1 THR A 16 -14.071 -2.665 -0.953 1.00 0.00 O ATOM 247 CG2 THR A 16 -11.711 -3.135 -0.734 1.00 0.00 C ATOM 0 H THR A 16 -11.362 -3.007 1.810 1.00 0.00 H new ATOM 0 HA THR A 16 -14.157 -3.114 1.729 1.00 0.00 H new ATOM 0 HB THR A 16 -12.809 -1.627 0.309 1.00 0.00 H new ATOM 0 HG1 THR A 16 -13.855 -2.109 -1.731 1.00 0.00 H new ATOM 0 HG21 THR A 16 -11.510 -2.506 -1.601 1.00 0.00 H new ATOM 0 HG22 THR A 16 -10.869 -3.081 -0.044 1.00 0.00 H new ATOM 0 HG23 THR A 16 -11.850 -4.166 -1.058 1.00 0.00 H new ATOM 255 N LEU A 17 -12.607 -5.678 0.371 1.00 0.00 N ATOM 256 CA LEU A 17 -12.853 -6.851 -0.422 1.00 0.00 C ATOM 257 C LEU A 17 -13.342 -8.045 0.414 1.00 0.00 C ATOM 258 O LEU A 17 -14.378 -8.640 0.124 1.00 0.00 O ATOM 259 CB LEU A 17 -11.529 -7.187 -1.133 1.00 0.00 C ATOM 260 CG LEU A 17 -11.596 -8.238 -2.267 1.00 0.00 C ATOM 261 CD1 LEU A 17 -11.170 -9.610 -1.777 1.00 0.00 C ATOM 262 CD2 LEU A 17 -12.997 -8.322 -2.866 1.00 0.00 C ATOM 0 H LEU A 17 -11.629 -5.498 0.596 1.00 0.00 H new ATOM 0 HA LEU A 17 -13.654 -6.650 -1.134 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -11.122 -6.265 -1.548 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -10.820 -7.540 -0.384 1.00 0.00 H new ATOM 0 HG LEU A 17 -10.902 -7.911 -3.041 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -11.229 -10.324 -2.598 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -10.145 -9.563 -1.410 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -11.830 -9.929 -0.971 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -13.009 -9.069 -3.659 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -13.708 -8.605 -2.090 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -13.276 -7.352 -3.277 1.00 0.00 H new ATOM 274 N LYS A 18 -12.587 -8.381 1.446 1.00 0.00 N ATOM 275 CA LYS A 18 -12.865 -9.577 2.253 1.00 0.00 C ATOM 276 C LYS A 18 -12.967 -9.346 3.759 1.00 0.00 C ATOM 277 O LYS A 18 -12.818 -10.301 4.523 1.00 0.00 O ATOM 278 CB LYS A 18 -12.000 -10.782 1.881 1.00 0.00 C ATOM 279 CG LYS A 18 -12.533 -11.498 0.644 1.00 0.00 C ATOM 280 CD LYS A 18 -11.993 -12.911 0.495 1.00 0.00 C ATOM 281 CE LYS A 18 -12.744 -13.664 -0.593 1.00 0.00 C ATOM 282 NZ LYS A 18 -12.394 -15.109 -0.623 1.00 0.00 N ATOM 0 H LYS A 18 -11.774 -7.847 1.752 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.883 -9.839 1.966 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -10.977 -10.453 1.699 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.967 -11.479 2.719 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -13.621 -11.534 0.693 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -12.273 -10.921 -0.243 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -10.931 -12.876 0.252 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -12.086 -13.443 1.442 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -13.817 -13.555 -0.433 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.520 -13.218 -1.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -13.046 -15.611 -1.258 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.419 -15.223 -0.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -12.471 -15.505 0.336 1.00 0.00 H new ATOM 296 N SER A 19 -13.245 -8.112 4.182 1.00 0.00 N ATOM 297 CA SER A 19 -12.562 -7.431 5.301 1.00 0.00 C ATOM 298 C SER A 19 -11.998 -8.328 6.416 1.00 0.00 C ATOM 299 O SER A 19 -12.624 -9.271 6.892 1.00 0.00 O ATOM 300 CB SER A 19 -13.559 -6.458 5.933 1.00 0.00 C ATOM 301 OG SER A 19 -14.827 -7.071 6.101 1.00 0.00 O ATOM 0 H SER A 19 -13.969 -7.537 3.750 1.00 0.00 H new ATOM 0 HA SER A 19 -11.689 -6.954 4.856 1.00 0.00 H new ATOM 0 HB2 SER A 19 -13.182 -6.121 6.899 1.00 0.00 H new ATOM 0 HB3 SER A 19 -13.659 -5.573 5.304 1.00 0.00 H new ATOM 0 HG SER A 19 -15.448 -6.432 6.508 1.00 0.00 H new ATOM 307 N PRO A 20 -10.792 -7.899 6.884 1.00 0.00 N ATOM 308 CA PRO A 20 -9.810 -8.638 7.680 1.00 0.00 C ATOM 309 C PRO A 20 -10.246 -9.964 8.287 1.00 0.00 C ATOM 310 O PRO A 20 -10.510 -10.060 9.484 1.00 0.00 O ATOM 311 CB PRO A 20 -9.482 -7.609 8.752 1.00 0.00 C ATOM 312 CG PRO A 20 -9.558 -6.287 8.039 1.00 0.00 C ATOM 313 CD PRO A 20 -10.281 -6.531 6.727 1.00 0.00 C ATOM 0 HA PRO A 20 -8.985 -8.983 7.057 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -10.192 -7.656 9.578 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -8.491 -7.777 9.173 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -10.092 -5.553 8.643 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -8.560 -5.887 7.861 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -11.087 -5.814 6.570 1.00 0.00 H new ATOM 0 HD3 PRO A 20 -9.609 -6.446 5.873 1.00 0.00 H new ATOM 321 N SER A 21 -10.284 -10.983 7.440 1.00 0.00 N ATOM 322 CA SER A 21 -10.411 -12.373 7.864 1.00 0.00 C ATOM 323 C SER A 21 -10.123 -13.295 6.689 1.00 0.00 C ATOM 324 O SER A 21 -10.303 -14.508 6.789 1.00 0.00 O ATOM 325 CB SER A 21 -11.821 -12.674 8.394 1.00 0.00 C ATOM 326 OG SER A 21 -12.039 -12.100 9.672 1.00 0.00 O ATOM 0 H SER A 21 -10.227 -10.868 6.428 1.00 0.00 H new ATOM 0 HA SER A 21 -9.694 -12.542 8.667 1.00 0.00 H new ATOM 0 HB2 SER A 21 -12.562 -12.291 7.693 1.00 0.00 H new ATOM 0 HB3 SER A 21 -11.965 -13.753 8.451 1.00 0.00 H new ATOM 0 HG SER A 21 -11.277 -11.532 9.910 1.00 0.00 H new ATOM 332 N SER A 22 -9.658 -12.728 5.577 1.00 0.00 N ATOM 333 CA SER A 22 -9.683 -13.454 4.318 1.00 0.00 C ATOM 334 C SER A 22 -8.572 -13.001 3.336 1.00 0.00 C ATOM 335 O SER A 22 -7.762 -12.134 3.649 1.00 0.00 O ATOM 336 CB SER A 22 -11.065 -13.239 3.688 1.00 0.00 C ATOM 337 OG SER A 22 -12.116 -13.487 4.607 1.00 0.00 O ATOM 0 H SER A 22 -9.268 -11.787 5.525 1.00 0.00 H new ATOM 0 HA SER A 22 -9.494 -14.508 4.519 1.00 0.00 H new ATOM 0 HB2 SER A 22 -11.140 -12.216 3.320 1.00 0.00 H new ATOM 0 HB3 SER A 22 -11.176 -13.896 2.826 1.00 0.00 H new ATOM 0 HG SER A 22 -12.575 -12.646 4.813 1.00 0.00 H new ATOM 343 N PRO A 23 -8.528 -13.642 2.143 1.00 0.00 N ATOM 344 CA PRO A 23 -7.668 -13.294 0.976 1.00 0.00 C ATOM 345 C PRO A 23 -7.592 -11.813 0.543 1.00 0.00 C ATOM 346 O PRO A 23 -6.815 -11.497 -0.352 1.00 0.00 O ATOM 347 CB PRO A 23 -8.267 -14.121 -0.154 1.00 0.00 C ATOM 348 CG PRO A 23 -8.765 -15.339 0.522 1.00 0.00 C ATOM 349 CD PRO A 23 -9.301 -14.875 1.844 1.00 0.00 C ATOM 0 HA PRO A 23 -6.632 -13.499 1.245 1.00 0.00 H new ATOM 0 HB2 PRO A 23 -9.072 -13.586 -0.657 1.00 0.00 H new ATOM 0 HB3 PRO A 23 -7.521 -14.361 -0.912 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -9.542 -15.825 -0.068 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -7.965 -16.067 0.657 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -10.370 -14.670 1.790 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -9.160 -15.630 2.617 1.00 0.00 H new ATOM 357 N GLN A 24 -8.397 -10.922 1.143 1.00 0.00 N ATOM 358 CA GLN A 24 -8.857 -9.667 0.501 1.00 0.00 C ATOM 359 C GLN A 24 -7.769 -8.784 -0.106 1.00 0.00 C ATOM 360 O GLN A 24 -8.081 -8.001 -0.997 1.00 0.00 O ATOM 361 CB GLN A 24 -9.604 -8.780 1.509 1.00 0.00 C ATOM 362 CG GLN A 24 -8.763 -8.292 2.688 1.00 0.00 C ATOM 363 CD GLN A 24 -8.710 -9.275 3.843 1.00 0.00 C ATOM 364 OE1 GLN A 24 -9.652 -10.030 4.080 1.00 0.00 O ATOM 365 NE2 GLN A 24 -7.608 -9.265 4.576 1.00 0.00 N ATOM 0 H GLN A 24 -8.752 -11.047 2.091 1.00 0.00 H new ATOM 0 HA GLN A 24 -9.487 -10.030 -0.311 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -10.001 -7.913 0.982 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -10.458 -9.336 1.897 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -7.748 -8.094 2.343 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -9.168 -7.345 3.046 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -6.849 -8.624 4.347 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -7.518 -9.899 5.370 1.00 0.00 H new ATOM 374 N GLN A 25 -6.530 -8.918 0.329 1.00 0.00 N ATOM 375 CA GLN A 25 -5.487 -7.942 0.013 1.00 0.00 C ATOM 376 C GLN A 25 -5.356 -7.655 -1.495 1.00 0.00 C ATOM 377 O GLN A 25 -5.161 -6.509 -1.890 1.00 0.00 O ATOM 378 CB GLN A 25 -4.150 -8.448 0.561 1.00 0.00 C ATOM 379 CG GLN A 25 -2.987 -7.488 0.370 1.00 0.00 C ATOM 380 CD GLN A 25 -1.682 -8.046 0.909 1.00 0.00 C ATOM 381 OE1 GLN A 25 -1.671 -8.830 1.859 1.00 0.00 O ATOM 382 NE2 GLN A 25 -0.576 -7.649 0.301 1.00 0.00 N ATOM 0 H GLN A 25 -6.213 -9.697 0.907 1.00 0.00 H new ATOM 0 HA GLN A 25 -5.772 -7.001 0.483 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -4.263 -8.655 1.625 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -3.908 -9.394 0.076 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.873 -7.266 -0.691 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -3.211 -6.546 0.871 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -0.630 -6.998 -0.483 1.00 0.00 H new ATOM 0 HE22 GLN A 25 0.331 -7.994 0.616 1.00 0.00 H new ATOM 391 N GLN A 26 -5.429 -8.678 -2.335 1.00 0.00 N ATOM 392 CA GLN A 26 -5.199 -8.479 -3.766 1.00 0.00 C ATOM 393 C GLN A 26 -6.382 -7.904 -4.572 1.00 0.00 C ATOM 394 O GLN A 26 -6.229 -6.876 -5.229 1.00 0.00 O ATOM 395 CB GLN A 26 -4.740 -9.786 -4.413 1.00 0.00 C ATOM 396 CG GLN A 26 -3.271 -10.090 -4.179 1.00 0.00 C ATOM 397 CD GLN A 26 -2.364 -8.995 -4.710 1.00 0.00 C ATOM 398 OE1 GLN A 26 -2.693 -8.312 -5.683 1.00 0.00 O ATOM 399 NE2 GLN A 26 -1.213 -8.826 -4.084 1.00 0.00 N ATOM 0 H GLN A 26 -5.641 -9.638 -2.062 1.00 0.00 H new ATOM 0 HA GLN A 26 -4.425 -7.712 -3.806 1.00 0.00 H new ATOM 0 HB2 GLN A 26 -5.340 -10.607 -4.022 1.00 0.00 H new ATOM 0 HB3 GLN A 26 -4.927 -9.737 -5.486 1.00 0.00 H new ATOM 0 HG2 GLN A 26 -3.095 -10.219 -3.111 1.00 0.00 H new ATOM 0 HG3 GLN A 26 -3.017 -11.034 -4.660 1.00 0.00 H new ATOM 0 HE21 GLN A 26 -0.978 -9.411 -3.283 1.00 0.00 H new ATOM 0 HE22 GLN A 26 -0.560 -8.110 -4.402 1.00 0.00 H new ATOM 408 N GLN A 27 -7.560 -8.528 -4.509 1.00 0.00 N ATOM 409 CA GLN A 27 -8.524 -8.378 -5.616 1.00 0.00 C ATOM 410 C GLN A 27 -9.172 -6.986 -5.743 1.00 0.00 C ATOM 411 O GLN A 27 -8.920 -6.281 -6.721 1.00 0.00 O ATOM 412 CB GLN A 27 -9.613 -9.443 -5.474 1.00 0.00 C ATOM 413 CG GLN A 27 -10.687 -9.379 -6.547 1.00 0.00 C ATOM 414 CD GLN A 27 -11.751 -10.443 -6.366 1.00 0.00 C ATOM 415 OE1 GLN A 27 -12.022 -10.884 -5.248 1.00 0.00 O ATOM 416 NE2 GLN A 27 -12.364 -10.856 -7.463 1.00 0.00 N ATOM 0 H GLN A 27 -7.868 -9.121 -3.738 1.00 0.00 H new ATOM 0 HA GLN A 27 -7.947 -8.505 -6.532 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -9.148 -10.428 -5.499 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -10.084 -9.338 -4.497 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -11.155 -8.395 -6.530 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -10.224 -9.495 -7.527 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -12.108 -10.463 -8.369 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -13.093 -11.567 -7.403 1.00 0.00 H new ATOM 425 N GLN A 28 -9.979 -6.571 -4.770 1.00 0.00 N ATOM 426 CA GLN A 28 -10.566 -5.225 -4.806 1.00 0.00 C ATOM 427 C GLN A 28 -9.565 -4.194 -4.346 1.00 0.00 C ATOM 428 O GLN A 28 -9.531 -3.063 -4.826 1.00 0.00 O ATOM 429 CB GLN A 28 -11.838 -5.125 -3.962 1.00 0.00 C ATOM 430 CG GLN A 28 -13.097 -5.584 -4.684 1.00 0.00 C ATOM 431 CD GLN A 28 -13.393 -4.782 -5.938 1.00 0.00 C ATOM 432 OE1 GLN A 28 -13.012 -3.513 -5.942 1.00 0.00 O flip ATOM 433 NE2 GLN A 28 -13.977 -5.298 -6.890 1.00 0.00 N flip ATOM 0 H GLN A 28 -10.241 -7.132 -3.959 1.00 0.00 H new ATOM 0 HA GLN A 28 -10.839 -5.028 -5.843 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -11.711 -5.723 -3.059 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -11.970 -4.091 -3.644 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -12.993 -6.636 -4.949 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -13.946 -5.509 -4.004 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -14.254 -6.279 -6.848 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -14.184 -4.745 -7.722 1.00 0.00 H new ATOM 442 N VAL A 29 -8.755 -4.622 -3.406 1.00 0.00 N ATOM 443 CA VAL A 29 -7.886 -3.741 -2.664 1.00 0.00 C ATOM 444 C VAL A 29 -6.828 -3.108 -3.556 1.00 0.00 C ATOM 445 O VAL A 29 -6.549 -1.918 -3.439 1.00 0.00 O ATOM 446 CB VAL A 29 -7.236 -4.516 -1.514 1.00 0.00 C ATOM 447 CG1 VAL A 29 -6.350 -3.624 -0.686 1.00 0.00 C ATOM 448 CG2 VAL A 29 -8.305 -5.139 -0.639 1.00 0.00 C ATOM 0 H VAL A 29 -8.681 -5.602 -3.133 1.00 0.00 H new ATOM 0 HA VAL A 29 -8.487 -2.927 -2.258 1.00 0.00 H new ATOM 0 HB VAL A 29 -6.617 -5.303 -1.945 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -5.903 -4.204 0.122 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -5.561 -3.210 -1.314 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -6.943 -2.812 -0.265 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -7.834 -5.688 0.176 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -8.941 -4.355 -0.228 1.00 0.00 H new ATOM 0 HG23 VAL A 29 -8.910 -5.822 -1.235 1.00 0.00 H new ATOM 458 N LEU A 30 -6.261 -3.893 -4.464 1.00 0.00 N ATOM 459 CA LEU A 30 -5.282 -3.373 -5.411 1.00 0.00 C ATOM 460 C LEU A 30 -5.916 -2.303 -6.300 1.00 0.00 C ATOM 461 O LEU A 30 -5.245 -1.372 -6.743 1.00 0.00 O ATOM 462 CB LEU A 30 -4.691 -4.500 -6.261 1.00 0.00 C ATOM 463 CG LEU A 30 -3.507 -4.111 -7.149 1.00 0.00 C ATOM 464 CD1 LEU A 30 -2.344 -3.637 -6.293 1.00 0.00 C ATOM 465 CD2 LEU A 30 -3.082 -5.289 -8.013 1.00 0.00 C ATOM 0 H LEU A 30 -6.461 -4.888 -4.565 1.00 0.00 H new ATOM 0 HA LEU A 30 -4.470 -2.917 -4.845 1.00 0.00 H new ATOM 0 HB2 LEU A 30 -4.374 -5.304 -5.596 1.00 0.00 H new ATOM 0 HB3 LEU A 30 -5.480 -4.904 -6.895 1.00 0.00 H new ATOM 0 HG LEU A 30 -3.815 -3.296 -7.804 1.00 0.00 H new ATOM 0 HD11 LEU A 30 -1.507 -3.363 -6.936 1.00 0.00 H new ATOM 0 HD12 LEU A 30 -2.652 -2.770 -5.709 1.00 0.00 H new ATOM 0 HD13 LEU A 30 -2.037 -4.438 -5.620 1.00 0.00 H new ATOM 0 HD21 LEU A 30 -2.239 -4.996 -8.639 1.00 0.00 H new ATOM 0 HD22 LEU A 30 -2.787 -6.121 -7.374 1.00 0.00 H new ATOM 0 HD23 LEU A 30 -3.915 -5.595 -8.646 1.00 0.00 H new ATOM 477 N ASN A 31 -7.199 -2.462 -6.596 1.00 0.00 N ATOM 478 CA ASN A 31 -7.927 -1.468 -7.382 1.00 0.00 C ATOM 479 C ASN A 31 -8.097 -0.154 -6.616 1.00 0.00 C ATOM 480 O ASN A 31 -7.834 0.917 -7.162 1.00 0.00 O ATOM 481 CB ASN A 31 -9.284 -2.009 -7.826 1.00 0.00 C ATOM 482 CG ASN A 31 -9.150 -3.043 -8.923 1.00 0.00 C ATOM 483 OD1 ASN A 31 -8.189 -3.020 -9.697 1.00 0.00 O ATOM 484 ND2 ASN A 31 -10.115 -3.947 -9.009 1.00 0.00 N ATOM 0 H ASN A 31 -7.757 -3.265 -6.307 1.00 0.00 H new ATOM 0 HA ASN A 31 -7.331 -1.259 -8.270 1.00 0.00 H new ATOM 0 HB2 ASN A 31 -9.795 -2.451 -6.971 1.00 0.00 H new ATOM 0 HB3 ASN A 31 -9.905 -1.185 -8.178 1.00 0.00 H new ATOM 0 HD21 ASN A 31 -10.081 -4.661 -9.737 1.00 0.00 H new ATOM 0 HD22 ASN A 31 -10.891 -3.929 -8.348 1.00 0.00 H new ATOM 491 N ILE A 32 -8.522 -0.230 -5.352 1.00 0.00 N ATOM 492 CA ILE A 32 -8.630 0.968 -4.520 1.00 0.00 C ATOM 493 C ILE A 32 -7.238 1.545 -4.270 1.00 0.00 C ATOM 494 O ILE A 32 -7.058 2.758 -4.148 1.00 0.00 O ATOM 495 CB ILE A 32 -9.335 0.681 -3.167 1.00 0.00 C ATOM 496 CG1 ILE A 32 -10.773 0.217 -3.408 1.00 0.00 C ATOM 497 CG2 ILE A 32 -9.323 1.920 -2.277 1.00 0.00 C ATOM 498 CD1 ILE A 32 -11.583 0.053 -2.137 1.00 0.00 C ATOM 0 H ILE A 32 -8.793 -1.097 -4.888 1.00 0.00 H new ATOM 0 HA ILE A 32 -9.243 1.691 -5.058 1.00 0.00 H new ATOM 0 HB ILE A 32 -8.789 -0.113 -2.657 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -11.273 0.936 -4.057 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -10.754 -0.734 -3.941 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -9.822 1.696 -1.334 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -8.293 2.217 -2.080 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -9.845 2.734 -2.780 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -12.591 -0.278 -2.388 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -11.107 -0.688 -1.495 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -11.634 1.007 -1.613 1.00 0.00 H new ATOM 510 N LEU A 33 -6.259 0.654 -4.220 1.00 0.00 N ATOM 511 CA LEU A 33 -4.859 1.029 -4.093 1.00 0.00 C ATOM 512 C LEU A 33 -4.457 1.950 -5.244 1.00 0.00 C ATOM 513 O LEU A 33 -3.700 2.898 -5.058 1.00 0.00 O ATOM 514 CB LEU A 33 -4.006 -0.244 -4.087 1.00 0.00 C ATOM 515 CG LEU A 33 -2.740 -0.220 -3.229 1.00 0.00 C ATOM 516 CD1 LEU A 33 -2.920 0.664 -2.003 1.00 0.00 C ATOM 517 CD2 LEU A 33 -2.403 -1.641 -2.800 1.00 0.00 C ATOM 0 H LEU A 33 -6.414 -0.353 -4.267 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.700 1.570 -3.160 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -4.631 -1.070 -3.748 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.716 -0.464 -5.114 1.00 0.00 H new ATOM 0 HG LEU A 33 -1.924 0.195 -3.821 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -2.003 0.660 -1.414 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -3.144 1.683 -2.319 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -3.742 0.283 -1.397 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -1.501 -1.632 -2.188 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -3.230 -2.052 -2.222 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.236 -2.258 -3.683 1.00 0.00 H new ATOM 529 N LYS A 34 -4.999 1.675 -6.430 1.00 0.00 N ATOM 530 CA LYS A 34 -4.731 2.493 -7.609 1.00 0.00 C ATOM 531 C LYS A 34 -5.370 3.873 -7.467 1.00 0.00 C ATOM 532 O LYS A 34 -4.825 4.870 -7.938 1.00 0.00 O ATOM 533 CB LYS A 34 -5.267 1.826 -8.880 1.00 0.00 C ATOM 534 CG LYS A 34 -4.686 0.453 -9.177 1.00 0.00 C ATOM 535 CD LYS A 34 -5.234 -0.094 -10.488 1.00 0.00 C ATOM 536 CE LYS A 34 -4.801 -1.531 -10.732 1.00 0.00 C ATOM 537 NZ LYS A 34 -5.381 -2.466 -9.730 1.00 0.00 N ATOM 0 H LYS A 34 -5.628 0.890 -6.598 1.00 0.00 H new ATOM 0 HA LYS A 34 -3.649 2.598 -7.690 1.00 0.00 H new ATOM 0 HB2 LYS A 34 -6.350 1.736 -8.796 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -5.066 2.480 -9.728 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -3.599 0.517 -9.230 1.00 0.00 H new ATOM 0 HG3 LYS A 34 -4.925 -0.232 -8.364 1.00 0.00 H new ATOM 0 HD2 LYS A 34 -6.323 -0.041 -10.476 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -4.893 0.532 -11.313 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -5.107 -1.837 -11.733 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -3.713 -1.593 -10.698 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 -4.969 -3.412 -9.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 -5.168 -2.123 -8.771 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 -6.412 -2.517 -9.858 1.00 0.00 H new ATOM 551 N SER A 35 -6.530 3.927 -6.818 1.00 0.00 N ATOM 552 CA SER A 35 -7.260 5.180 -6.681 1.00 0.00 C ATOM 553 C SER A 35 -6.700 6.041 -5.548 1.00 0.00 C ATOM 554 O SER A 35 -7.231 7.111 -5.253 1.00 0.00 O ATOM 555 CB SER A 35 -8.758 4.917 -6.486 1.00 0.00 C ATOM 556 OG SER A 35 -8.988 3.890 -5.534 1.00 0.00 O ATOM 0 H SER A 35 -6.981 3.123 -6.382 1.00 0.00 H new ATOM 0 HA SER A 35 -7.129 5.741 -7.607 1.00 0.00 H new ATOM 0 HB2 SER A 35 -9.249 5.833 -6.159 1.00 0.00 H new ATOM 0 HB3 SER A 35 -9.206 4.637 -7.439 1.00 0.00 H new ATOM 0 HG SER A 35 -8.239 3.855 -4.903 1.00 0.00 H new ATOM 562 N ASN A 36 -5.643 5.571 -4.909 1.00 0.00 N ATOM 563 CA ASN A 36 -4.903 6.397 -3.969 1.00 0.00 C ATOM 564 C ASN A 36 -3.419 6.278 -4.273 1.00 0.00 C ATOM 565 O ASN A 36 -2.697 5.512 -3.629 1.00 0.00 O ATOM 566 CB ASN A 36 -5.193 6.006 -2.520 1.00 0.00 C ATOM 567 CG ASN A 36 -4.695 7.055 -1.542 1.00 0.00 C ATOM 568 OD1 ASN A 36 -3.548 7.024 -1.102 1.00 0.00 O ATOM 569 ND2 ASN A 36 -5.556 7.999 -1.196 1.00 0.00 N ATOM 0 H ASN A 36 -5.278 4.625 -5.023 1.00 0.00 H new ATOM 0 HA ASN A 36 -5.222 7.433 -4.085 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -6.266 5.867 -2.389 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -4.719 5.050 -2.300 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -5.275 8.732 -0.544 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -6.501 7.994 -1.581 1.00 0.00 H new ATOM 576 N PRO A 37 -2.961 7.028 -5.289 1.00 0.00 N ATOM 577 CA PRO A 37 -1.593 6.945 -5.800 1.00 0.00 C ATOM 578 C PRO A 37 -0.525 7.094 -4.722 1.00 0.00 C ATOM 579 O PRO A 37 0.533 6.486 -4.820 1.00 0.00 O ATOM 580 CB PRO A 37 -1.497 8.099 -6.810 1.00 0.00 C ATOM 581 CG PRO A 37 -2.713 8.935 -6.589 1.00 0.00 C ATOM 582 CD PRO A 37 -3.756 8.016 -6.034 1.00 0.00 C ATOM 0 HA PRO A 37 -1.406 5.962 -6.233 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -0.589 8.681 -6.654 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -1.462 7.722 -7.832 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -2.504 9.750 -5.896 1.00 0.00 H new ATOM 0 HG3 PRO A 37 -3.049 9.387 -7.522 1.00 0.00 H new ATOM 0 HD2 PRO A 37 -4.455 8.544 -5.385 1.00 0.00 H new ATOM 0 HD3 PRO A 37 -4.344 7.549 -6.824 1.00 0.00 H new ATOM 590 N GLN A 38 -0.796 7.892 -3.692 1.00 0.00 N ATOM 591 CA GLN A 38 0.195 8.124 -2.645 1.00 0.00 C ATOM 592 C GLN A 38 0.406 6.880 -1.789 1.00 0.00 C ATOM 593 O GLN A 38 1.544 6.494 -1.514 1.00 0.00 O ATOM 594 CB GLN A 38 -0.201 9.306 -1.762 1.00 0.00 C ATOM 595 CG GLN A 38 -0.216 10.643 -2.488 1.00 0.00 C ATOM 596 CD GLN A 38 1.049 10.908 -3.281 1.00 0.00 C ATOM 597 OE1 GLN A 38 2.027 11.442 -2.755 1.00 0.00 O ATOM 598 NE2 GLN A 38 1.030 10.562 -4.559 1.00 0.00 N ATOM 0 H GLN A 38 -1.681 8.383 -3.560 1.00 0.00 H new ATOM 0 HA GLN A 38 1.136 8.361 -3.142 1.00 0.00 H new ATOM 0 HB2 GLN A 38 -1.191 9.119 -1.345 1.00 0.00 H new ATOM 0 HB3 GLN A 38 0.492 9.368 -0.923 1.00 0.00 H new ATOM 0 HG2 GLN A 38 -1.072 10.673 -3.162 1.00 0.00 H new ATOM 0 HG3 GLN A 38 -0.355 11.442 -1.760 1.00 0.00 H new ATOM 0 HE21 GLN A 38 0.200 10.122 -4.956 1.00 0.00 H new ATOM 0 HE22 GLN A 38 1.846 10.736 -5.147 1.00 0.00 H new ATOM 607 N LEU A 39 -0.689 6.247 -1.380 1.00 0.00 N ATOM 608 CA LEU A 39 -0.609 5.043 -0.565 1.00 0.00 C ATOM 609 C LEU A 39 0.039 3.929 -1.376 1.00 0.00 C ATOM 610 O LEU A 39 0.894 3.194 -0.876 1.00 0.00 O ATOM 611 CB LEU A 39 -2.011 4.622 -0.090 1.00 0.00 C ATOM 612 CG LEU A 39 -2.074 3.787 1.200 1.00 0.00 C ATOM 613 CD1 LEU A 39 -1.516 2.387 0.993 1.00 0.00 C ATOM 614 CD2 LEU A 39 -1.328 4.491 2.325 1.00 0.00 C ATOM 0 H LEU A 39 -1.639 6.548 -1.599 1.00 0.00 H new ATOM 0 HA LEU A 39 -0.001 5.244 0.317 1.00 0.00 H new ATOM 0 HB2 LEU A 39 -2.607 5.523 0.057 1.00 0.00 H new ATOM 0 HB3 LEU A 39 -2.486 4.053 -0.889 1.00 0.00 H new ATOM 0 HG LEU A 39 -3.124 3.688 1.476 1.00 0.00 H new ATOM 0 HD11 LEU A 39 -1.578 1.829 1.927 1.00 0.00 H new ATOM 0 HD12 LEU A 39 -2.095 1.874 0.225 1.00 0.00 H new ATOM 0 HD13 LEU A 39 -0.474 2.453 0.679 1.00 0.00 H new ATOM 0 HD21 LEU A 39 -1.382 3.887 3.231 1.00 0.00 H new ATOM 0 HD22 LEU A 39 -0.284 4.626 2.041 1.00 0.00 H new ATOM 0 HD23 LEU A 39 -1.783 5.464 2.510 1.00 0.00 H new ATOM 626 N MET A 40 -0.354 3.827 -2.639 1.00 0.00 N ATOM 627 CA MET A 40 0.198 2.810 -3.518 1.00 0.00 C ATOM 628 C MET A 40 1.673 3.084 -3.781 1.00 0.00 C ATOM 629 O MET A 40 2.485 2.163 -3.809 1.00 0.00 O ATOM 630 CB MET A 40 -0.564 2.753 -4.840 1.00 0.00 C ATOM 631 CG MET A 40 -0.441 1.407 -5.530 1.00 0.00 C ATOM 632 SD MET A 40 -1.391 1.308 -7.058 1.00 0.00 S ATOM 633 CE MET A 40 -1.344 -0.457 -7.356 1.00 0.00 C ATOM 0 H MET A 40 -1.049 4.433 -3.074 1.00 0.00 H new ATOM 0 HA MET A 40 0.095 1.845 -3.021 1.00 0.00 H new ATOM 0 HB2 MET A 40 -1.617 2.968 -4.657 1.00 0.00 H new ATOM 0 HB3 MET A 40 -0.190 3.532 -5.504 1.00 0.00 H new ATOM 0 HG2 MET A 40 0.609 1.212 -5.748 1.00 0.00 H new ATOM 0 HG3 MET A 40 -0.776 0.624 -4.849 1.00 0.00 H new ATOM 0 HE1 MET A 40 -1.117 -0.643 -8.406 1.00 0.00 H new ATOM 0 HE2 MET A 40 -0.574 -0.911 -6.732 1.00 0.00 H new ATOM 0 HE3 MET A 40 -2.313 -0.893 -7.112 1.00 0.00 H new ATOM 643 N ALA A 41 2.009 4.358 -3.960 1.00 0.00 N ATOM 644 CA ALA A 41 3.393 4.779 -4.155 1.00 0.00 C ATOM 645 C ALA A 41 4.262 4.321 -2.993 1.00 0.00 C ATOM 646 O ALA A 41 5.369 3.821 -3.188 1.00 0.00 O ATOM 647 CB ALA A 41 3.474 6.295 -4.301 1.00 0.00 C ATOM 0 H ALA A 41 1.335 5.123 -3.974 1.00 0.00 H new ATOM 0 HA ALA A 41 3.763 4.317 -5.070 1.00 0.00 H new ATOM 0 HB1 ALA A 41 4.513 6.592 -4.446 1.00 0.00 H new ATOM 0 HB2 ALA A 41 2.884 6.610 -5.162 1.00 0.00 H new ATOM 0 HB3 ALA A 41 3.083 6.769 -3.400 1.00 0.00 H new ATOM 653 N ALA A 42 3.745 4.487 -1.784 1.00 0.00 N ATOM 654 CA ALA A 42 4.460 4.076 -0.588 1.00 0.00 C ATOM 655 C ALA A 42 4.613 2.562 -0.539 1.00 0.00 C ATOM 656 O ALA A 42 5.700 2.051 -0.279 1.00 0.00 O ATOM 657 CB ALA A 42 3.744 4.581 0.656 1.00 0.00 C ATOM 0 H ALA A 42 2.831 4.904 -1.607 1.00 0.00 H new ATOM 0 HA ALA A 42 5.457 4.515 -0.619 1.00 0.00 H new ATOM 0 HB1 ALA A 42 4.291 4.265 1.544 1.00 0.00 H new ATOM 0 HB2 ALA A 42 3.692 5.669 0.629 1.00 0.00 H new ATOM 0 HB3 ALA A 42 2.735 4.170 0.687 1.00 0.00 H new ATOM 663 N PHE A 43 3.527 1.856 -0.821 1.00 0.00 N ATOM 664 CA PHE A 43 3.520 0.398 -0.774 1.00 0.00 C ATOM 665 C PHE A 43 4.477 -0.191 -1.812 1.00 0.00 C ATOM 666 O PHE A 43 5.241 -1.113 -1.515 1.00 0.00 O ATOM 667 CB PHE A 43 2.092 -0.120 -0.989 1.00 0.00 C ATOM 668 CG PHE A 43 1.948 -1.617 -0.912 1.00 0.00 C ATOM 669 CD1 PHE A 43 2.698 -2.366 -0.013 1.00 0.00 C ATOM 670 CD2 PHE A 43 1.045 -2.275 -1.732 1.00 0.00 C ATOM 671 CE1 PHE A 43 2.552 -3.738 0.056 1.00 0.00 C ATOM 672 CE2 PHE A 43 0.895 -3.646 -1.667 1.00 0.00 C ATOM 673 CZ PHE A 43 1.647 -4.378 -0.770 1.00 0.00 C ATOM 0 H PHE A 43 2.634 2.271 -1.086 1.00 0.00 H new ATOM 0 HA PHE A 43 3.867 0.078 0.209 1.00 0.00 H new ATOM 0 HB2 PHE A 43 1.439 0.333 -0.243 1.00 0.00 H new ATOM 0 HB3 PHE A 43 1.741 0.216 -1.965 1.00 0.00 H new ATOM 0 HD1 PHE A 43 3.402 -1.870 0.639 1.00 0.00 H new ATOM 0 HD2 PHE A 43 0.450 -1.707 -2.432 1.00 0.00 H new ATOM 0 HE1 PHE A 43 3.144 -4.310 0.755 1.00 0.00 H new ATOM 0 HE2 PHE A 43 0.191 -4.145 -2.317 1.00 0.00 H new ATOM 0 HZ PHE A 43 1.528 -5.450 -0.714 1.00 0.00 H new ATOM 683 N ILE A 44 4.446 0.353 -3.021 1.00 0.00 N ATOM 684 CA ILE A 44 5.278 -0.154 -4.110 1.00 0.00 C ATOM 685 C ILE A 44 6.749 0.176 -3.877 1.00 0.00 C ATOM 686 O ILE A 44 7.625 -0.661 -4.086 1.00 0.00 O ATOM 687 CB ILE A 44 4.831 0.415 -5.478 1.00 0.00 C ATOM 688 CG1 ILE A 44 3.406 -0.045 -5.808 1.00 0.00 C ATOM 689 CG2 ILE A 44 5.794 -0.010 -6.584 1.00 0.00 C ATOM 690 CD1 ILE A 44 2.859 0.559 -7.081 1.00 0.00 C ATOM 0 H ILE A 44 3.855 1.145 -3.275 1.00 0.00 H new ATOM 0 HA ILE A 44 5.155 -1.237 -4.126 1.00 0.00 H new ATOM 0 HB ILE A 44 4.842 1.503 -5.414 1.00 0.00 H new ATOM 0 HG12 ILE A 44 3.394 -1.131 -5.896 1.00 0.00 H new ATOM 0 HG13 ILE A 44 2.747 0.215 -4.979 1.00 0.00 H new ATOM 0 HG21 ILE A 44 5.459 0.402 -7.536 1.00 0.00 H new ATOM 0 HG22 ILE A 44 6.793 0.362 -6.359 1.00 0.00 H new ATOM 0 HG23 ILE A 44 5.818 -1.098 -6.648 1.00 0.00 H new ATOM 0 HD11 ILE A 44 1.848 0.190 -7.253 1.00 0.00 H new ATOM 0 HD12 ILE A 44 2.839 1.645 -6.989 1.00 0.00 H new ATOM 0 HD13 ILE A 44 3.496 0.278 -7.920 1.00 0.00 H new ATOM 702 N LYS A 45 7.012 1.397 -3.435 1.00 0.00 N ATOM 703 CA LYS A 45 8.379 1.850 -3.214 1.00 0.00 C ATOM 704 C LYS A 45 9.006 1.163 -2.000 1.00 0.00 C ATOM 705 O LYS A 45 10.146 0.702 -2.064 1.00 0.00 O ATOM 706 CB LYS A 45 8.397 3.370 -3.042 1.00 0.00 C ATOM 707 CG LYS A 45 9.776 3.957 -2.783 1.00 0.00 C ATOM 708 CD LYS A 45 9.784 5.484 -2.879 1.00 0.00 C ATOM 709 CE LYS A 45 8.940 6.155 -1.798 1.00 0.00 C ATOM 710 NZ LYS A 45 7.477 6.069 -2.069 1.00 0.00 N ATOM 0 H LYS A 45 6.297 2.093 -3.222 1.00 0.00 H new ATOM 0 HA LYS A 45 8.976 1.580 -4.085 1.00 0.00 H new ATOM 0 HB2 LYS A 45 7.982 3.830 -3.939 1.00 0.00 H new ATOM 0 HB3 LYS A 45 7.740 3.638 -2.214 1.00 0.00 H new ATOM 0 HG2 LYS A 45 10.117 3.656 -1.792 1.00 0.00 H new ATOM 0 HG3 LYS A 45 10.484 3.546 -3.502 1.00 0.00 H new ATOM 0 HD2 LYS A 45 10.811 5.842 -2.804 1.00 0.00 H new ATOM 0 HD3 LYS A 45 9.413 5.783 -3.859 1.00 0.00 H new ATOM 0 HE2 LYS A 45 9.154 5.690 -0.836 1.00 0.00 H new ATOM 0 HE3 LYS A 45 9.229 7.203 -1.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 7.045 7.007 -1.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 7.323 5.744 -3.045 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 7.040 5.396 -1.407 1.00 0.00 H new ATOM 724 N GLN A 46 8.253 1.082 -0.910 1.00 0.00 N ATOM 725 CA GLN A 46 8.768 0.524 0.337 1.00 0.00 C ATOM 726 C GLN A 46 8.899 -0.998 0.265 1.00 0.00 C ATOM 727 O GLN A 46 9.931 -1.557 0.641 1.00 0.00 O ATOM 728 CB GLN A 46 7.854 0.933 1.498 1.00 0.00 C ATOM 729 CG GLN A 46 8.207 0.301 2.836 1.00 0.00 C ATOM 730 CD GLN A 46 9.588 0.677 3.336 1.00 0.00 C ATOM 731 OE1 GLN A 46 10.048 1.872 2.999 1.00 0.00 O flip ATOM 732 NE2 GLN A 46 10.235 -0.104 4.034 1.00 0.00 N flip ATOM 0 H GLN A 46 7.283 1.395 -0.863 1.00 0.00 H new ATOM 0 HA GLN A 46 9.768 0.925 0.504 1.00 0.00 H new ATOM 0 HB2 GLN A 46 7.886 2.017 1.604 1.00 0.00 H new ATOM 0 HB3 GLN A 46 6.827 0.668 1.246 1.00 0.00 H new ATOM 0 HG2 GLN A 46 7.467 0.601 3.577 1.00 0.00 H new ATOM 0 HG3 GLN A 46 8.145 -0.783 2.744 1.00 0.00 H new ATOM 0 HE21 GLN A 46 9.847 -1.016 4.273 1.00 0.00 H new ATOM 0 HE22 GLN A 46 11.159 0.161 4.374 1.00 0.00 H new ATOM 741 N ARG A 47 7.865 -1.666 -0.230 1.00 0.00 N ATOM 742 CA ARG A 47 7.870 -3.120 -0.304 1.00 0.00 C ATOM 743 C ARG A 47 7.550 -3.584 -1.724 1.00 0.00 C ATOM 744 O ARG A 47 8.267 -3.234 -2.658 1.00 0.00 O ATOM 745 CB ARG A 47 6.870 -3.712 0.694 1.00 0.00 C ATOM 746 CG ARG A 47 7.148 -3.329 2.141 1.00 0.00 C ATOM 747 CD ARG A 47 6.185 -4.013 3.097 1.00 0.00 C ATOM 748 NE ARG A 47 6.342 -3.541 4.472 1.00 0.00 N ATOM 749 CZ ARG A 47 5.618 -3.986 5.497 1.00 0.00 C ATOM 750 NH1 ARG A 47 4.771 -4.994 5.328 1.00 0.00 N ATOM 751 NH2 ARG A 47 5.768 -3.446 6.700 1.00 0.00 N ATOM 0 H ARG A 47 7.016 -1.226 -0.585 1.00 0.00 H new ATOM 0 HA ARG A 47 8.867 -3.475 -0.043 1.00 0.00 H new ATOM 0 HB2 ARG A 47 5.866 -3.383 0.427 1.00 0.00 H new ATOM 0 HB3 ARG A 47 6.883 -4.798 0.606 1.00 0.00 H new ATOM 0 HG2 ARG A 47 8.172 -3.600 2.399 1.00 0.00 H new ATOM 0 HG3 ARG A 47 7.067 -2.248 2.254 1.00 0.00 H new ATOM 0 HD2 ARG A 47 5.161 -3.834 2.768 1.00 0.00 H new ATOM 0 HD3 ARG A 47 6.347 -5.090 3.064 1.00 0.00 H new ATOM 0 HE ARG A 47 7.048 -2.829 4.657 1.00 0.00 H new ATOM 0 HH11 ARG A 47 4.673 -5.430 4.411 1.00 0.00 H new ATOM 0 HH12 ARG A 47 4.218 -5.333 6.115 1.00 0.00 H new ATOM 0 HH21 ARG A 47 6.438 -2.690 6.840 1.00 0.00 H new ATOM 0 HH22 ARG A 47 5.213 -3.787 7.485 1.00 0.00 H new ATOM 765 N THR A 48 6.473 -4.361 -1.873 1.00 0.00 N ATOM 766 CA THR A 48 6.050 -4.879 -3.176 1.00 0.00 C ATOM 767 C THR A 48 7.192 -5.614 -3.883 1.00 0.00 C ATOM 768 O THR A 48 7.907 -5.038 -4.709 1.00 0.00 O ATOM 769 CB THR A 48 5.510 -3.748 -4.072 1.00 0.00 C ATOM 770 OG1 THR A 48 4.476 -3.043 -3.375 1.00 0.00 O ATOM 771 CG2 THR A 48 4.948 -4.293 -5.373 1.00 0.00 C ATOM 0 H THR A 48 5.874 -4.647 -1.099 1.00 0.00 H new ATOM 0 HA THR A 48 5.246 -5.593 -2.995 1.00 0.00 H new ATOM 0 HB THR A 48 6.337 -3.078 -4.308 1.00 0.00 H new ATOM 0 HG1 THR A 48 4.872 -2.507 -2.657 1.00 0.00 H new ATOM 0 HG21 THR A 48 4.575 -3.469 -5.982 1.00 0.00 H new ATOM 0 HG22 THR A 48 5.733 -4.820 -5.916 1.00 0.00 H new ATOM 0 HG23 THR A 48 4.132 -4.982 -5.156 1.00 0.00 H new