USER MOD reduce.3.24.130724 H: found=0, std=0, add=450, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 451 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 28 LYS NZ :NH3+ 176:sc= 0.619 (180deg=0) USER MOD Set 1.2: A 29 ASN : amide:sc= -1.27 K(o=-0.65,f=-7.9!) USER MOD Single : A 11 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0331) USER MOD Single : A 19 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 37 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 HIS :FLIP no HD1:sc= -0.387 F(o=-1.4,f=-0.39) USER MOD Single : A 42 CYS SG : rot 180:sc= -2.55 USER MOD Single : A 48 ASN :FLIP amide:sc= -0.055 F(o=-2,f=-0.055) USER MOD Single : A 57 LYS NZ :NH3+ -158:sc= -0.0929 (180deg=-0.479) USER MOD ----------------------------------------------------------------- ATOM 66 N ARG A 8 2.006 -5.170 3.431 1.00 0.00 N ATOM 67 CA ARG A 8 0.745 -4.756 2.831 1.00 0.00 C ATOM 68 C ARG A 8 0.987 -3.967 1.548 1.00 0.00 C ATOM 69 O ARG A 8 2.090 -3.479 1.306 1.00 0.00 O ATOM 70 CB ARG A 8 -0.062 -3.912 3.818 1.00 0.00 C ATOM 71 CG ARG A 8 -0.913 -4.735 4.772 1.00 0.00 C ATOM 72 CD ARG A 8 -1.716 -3.848 5.709 1.00 0.00 C ATOM 73 NE ARG A 8 -2.505 -4.627 6.659 1.00 0.00 N ATOM 74 CZ ARG A 8 -3.589 -5.318 6.323 1.00 0.00 C ATOM 75 NH1 ARG A 8 -4.010 -5.325 5.065 1.00 0.00 N ATOM 76 NH2 ARG A 8 -4.253 -6.003 7.244 1.00 0.00 N ATOM 0 HA ARG A 8 0.177 -5.653 2.584 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.623 -3.293 4.398 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -0.709 -3.235 3.260 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -1.590 -5.370 4.201 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.272 -5.396 5.355 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.039 -3.190 6.254 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -2.379 -3.210 5.125 1.00 0.00 H new ATOM 0 HE ARG A 8 -2.208 -4.642 7.635 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -3.501 -4.799 4.354 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -4.842 -5.856 4.809 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -3.932 -6.000 8.212 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -5.085 -6.533 6.984 1.00 0.00 H new ATOM 90 N ARG A 9 -0.053 -3.849 0.727 1.00 0.00 N ATOM 91 CA ARG A 9 0.046 -3.121 -0.531 1.00 0.00 C ATOM 92 C ARG A 9 -1.235 -2.343 -0.813 1.00 0.00 C ATOM 93 O ARG A 9 -2.335 -2.891 -0.743 1.00 0.00 O ATOM 94 CB ARG A 9 0.332 -4.087 -1.683 1.00 0.00 C ATOM 95 CG ARG A 9 1.576 -4.934 -1.473 1.00 0.00 C ATOM 96 CD ARG A 9 1.969 -5.672 -2.742 1.00 0.00 C ATOM 97 NE ARG A 9 2.838 -6.813 -2.467 1.00 0.00 N ATOM 98 CZ ARG A 9 3.379 -7.571 -3.414 1.00 0.00 C ATOM 99 NH1 ARG A 9 3.139 -7.313 -4.692 1.00 0.00 N ATOM 100 NH2 ARG A 9 4.160 -8.591 -3.082 1.00 0.00 N ATOM 0 H ARG A 9 -0.973 -4.249 0.912 1.00 0.00 H new ATOM 0 HA ARG A 9 0.870 -2.412 -0.446 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -0.527 -4.745 -1.816 1.00 0.00 H new ATOM 0 HB3 ARG A 9 0.443 -3.517 -2.605 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.400 -4.298 -1.151 1.00 0.00 H new ATOM 0 HG3 ARG A 9 1.397 -5.653 -0.673 1.00 0.00 H new ATOM 0 HD2 ARG A 9 1.070 -6.016 -3.254 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.477 -4.984 -3.418 1.00 0.00 H new ATOM 0 HE ARG A 9 3.041 -7.040 -1.494 1.00 0.00 H new ATOM 0 HH11 ARG A 9 2.538 -6.531 -4.950 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.556 -7.897 -5.417 1.00 0.00 H new ATOM 0 HH21 ARG A 9 4.345 -8.793 -2.099 1.00 0.00 H new ATOM 0 HH22 ARG A 9 4.575 -9.173 -3.809 1.00 0.00 H new ATOM 114 N ALA A 10 -1.086 -1.060 -1.128 1.00 0.00 N ATOM 115 CA ALA A 10 -2.232 -0.207 -1.422 1.00 0.00 C ATOM 116 C ALA A 10 -2.177 0.311 -2.854 1.00 0.00 C ATOM 117 O ALA A 10 -1.099 0.521 -3.410 1.00 0.00 O ATOM 118 CB ALA A 10 -2.289 0.955 -0.440 1.00 0.00 C ATOM 0 H ALA A 10 -0.183 -0.589 -1.186 1.00 0.00 H new ATOM 0 HA ALA A 10 -3.137 -0.805 -1.315 1.00 0.00 H new ATOM 0 HB1 ALA A 10 -3.149 1.584 -0.670 1.00 0.00 H new ATOM 0 HB2 ALA A 10 -2.383 0.569 0.575 1.00 0.00 H new ATOM 0 HB3 ALA A 10 -1.376 1.545 -0.521 1.00 0.00 H new ATOM 124 N LYS A 11 -3.348 0.515 -3.448 1.00 0.00 N ATOM 125 CA LYS A 11 -3.436 1.010 -4.818 1.00 0.00 C ATOM 126 C LYS A 11 -3.757 2.500 -4.839 1.00 0.00 C ATOM 127 O LYS A 11 -4.741 2.941 -4.246 1.00 0.00 O ATOM 128 CB LYS A 11 -4.505 0.235 -5.593 1.00 0.00 C ATOM 129 CG LYS A 11 -4.522 0.547 -7.081 1.00 0.00 C ATOM 130 CD LYS A 11 -5.427 1.727 -7.393 1.00 0.00 C ATOM 131 CE LYS A 11 -6.882 1.298 -7.508 1.00 0.00 C ATOM 132 NZ LYS A 11 -7.156 0.609 -8.799 1.00 0.00 N ATOM 0 H LYS A 11 -4.250 0.345 -3.003 1.00 0.00 H new ATOM 0 HA LYS A 11 -2.468 0.859 -5.296 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.339 -0.833 -5.456 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -5.484 0.462 -5.171 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -3.509 0.765 -7.420 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -4.861 -0.329 -7.634 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -5.329 2.479 -6.610 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -5.109 2.194 -8.325 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -7.131 0.633 -6.681 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -7.527 2.172 -7.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.182 0.484 -8.915 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -6.786 1.183 -9.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.691 -0.321 -8.801 1.00 0.00 H new ATOM 146 N ALA A 12 -2.921 3.271 -5.525 1.00 0.00 N ATOM 147 CA ALA A 12 -3.119 4.713 -5.627 1.00 0.00 C ATOM 148 C ALA A 12 -4.352 5.041 -6.463 1.00 0.00 C ATOM 149 O ALA A 12 -4.381 4.792 -7.669 1.00 0.00 O ATOM 150 CB ALA A 12 -1.885 5.374 -6.221 1.00 0.00 C ATOM 0 H ALA A 12 -2.100 2.922 -6.019 1.00 0.00 H new ATOM 0 HA ALA A 12 -3.280 5.104 -4.622 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -2.047 6.450 -6.291 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -1.024 5.177 -5.582 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -1.699 4.969 -7.216 1.00 0.00 H new ATOM 156 N LEU A 13 -5.367 5.600 -5.815 1.00 0.00 N ATOM 157 CA LEU A 13 -6.604 5.961 -6.498 1.00 0.00 C ATOM 158 C LEU A 13 -6.389 7.159 -7.418 1.00 0.00 C ATOM 159 O LEU A 13 -7.109 7.340 -8.400 1.00 0.00 O ATOM 160 CB LEU A 13 -7.701 6.277 -5.479 1.00 0.00 C ATOM 161 CG LEU A 13 -7.983 5.191 -4.441 1.00 0.00 C ATOM 162 CD1 LEU A 13 -8.964 5.696 -3.393 1.00 0.00 C ATOM 163 CD2 LEU A 13 -8.517 3.935 -5.113 1.00 0.00 C ATOM 0 H LEU A 13 -5.358 5.813 -4.818 1.00 0.00 H new ATOM 0 HA LEU A 13 -6.915 5.111 -7.105 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -7.429 7.192 -4.954 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -8.624 6.483 -6.021 1.00 0.00 H new ATOM 0 HG LEU A 13 -7.047 4.941 -3.942 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -9.153 4.909 -2.662 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -8.542 6.566 -2.889 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -9.901 5.975 -3.876 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -8.712 3.173 -4.358 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -9.442 4.169 -5.639 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.780 3.561 -5.824 1.00 0.00 H new ATOM 175 N LEU A 14 -5.392 7.974 -7.092 1.00 0.00 N ATOM 176 CA LEU A 14 -5.078 9.155 -7.890 1.00 0.00 C ATOM 177 C LEU A 14 -3.583 9.455 -7.855 1.00 0.00 C ATOM 178 O LEU A 14 -2.812 8.745 -7.208 1.00 0.00 O ATOM 179 CB LEU A 14 -5.864 10.364 -7.378 1.00 0.00 C ATOM 180 CG LEU A 14 -5.632 10.744 -5.914 1.00 0.00 C ATOM 181 CD1 LEU A 14 -5.825 12.239 -5.714 1.00 0.00 C ATOM 182 CD2 LEU A 14 -6.566 9.957 -5.005 1.00 0.00 C ATOM 0 H LEU A 14 -4.787 7.839 -6.282 1.00 0.00 H new ATOM 0 HA LEU A 14 -5.365 8.952 -8.922 1.00 0.00 H new ATOM 0 HB2 LEU A 14 -5.615 11.224 -8.000 1.00 0.00 H new ATOM 0 HB3 LEU A 14 -6.927 10.167 -7.517 1.00 0.00 H new ATOM 0 HG LEU A 14 -4.604 10.493 -5.651 1.00 0.00 H new ATOM 0 HD11 LEU A 14 -5.656 12.491 -4.667 1.00 0.00 H new ATOM 0 HD12 LEU A 14 -5.116 12.784 -6.337 1.00 0.00 H new ATOM 0 HD13 LEU A 14 -6.842 12.515 -5.994 1.00 0.00 H new ATOM 0 HD21 LEU A 14 -6.388 10.240 -3.968 1.00 0.00 H new ATOM 0 HD22 LEU A 14 -7.601 10.177 -5.268 1.00 0.00 H new ATOM 0 HD23 LEU A 14 -6.379 8.890 -5.128 1.00 0.00 H new ATOM 194 N ASP A 15 -3.179 10.510 -8.554 1.00 0.00 N ATOM 195 CA ASP A 15 -1.776 10.906 -8.600 1.00 0.00 C ATOM 196 C ASP A 15 -1.440 11.848 -7.450 1.00 0.00 C ATOM 197 O ASP A 15 -2.189 12.781 -7.157 1.00 0.00 O ATOM 198 CB ASP A 15 -1.459 11.578 -9.936 1.00 0.00 C ATOM 199 CG ASP A 15 -0.339 12.594 -9.821 1.00 0.00 C ATOM 200 OD1 ASP A 15 0.697 12.267 -9.205 1.00 0.00 O ATOM 201 OD2 ASP A 15 -0.499 13.716 -10.348 1.00 0.00 O ATOM 0 H ASP A 15 -3.803 11.107 -9.097 1.00 0.00 H new ATOM 0 HA ASP A 15 -1.166 10.008 -8.500 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -1.182 10.817 -10.666 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -2.355 12.070 -10.314 1.00 0.00 H new ATOM 206 N PHE A 16 -0.309 11.598 -6.798 1.00 0.00 N ATOM 207 CA PHE A 16 0.128 12.423 -5.677 1.00 0.00 C ATOM 208 C PHE A 16 1.527 12.980 -5.925 1.00 0.00 C ATOM 209 O PHE A 16 2.439 12.247 -6.303 1.00 0.00 O ATOM 210 CB PHE A 16 0.111 11.610 -4.381 1.00 0.00 C ATOM 211 CG PHE A 16 0.477 12.413 -3.165 1.00 0.00 C ATOM 212 CD1 PHE A 16 -0.360 13.413 -2.701 1.00 0.00 C ATOM 213 CD2 PHE A 16 1.660 12.167 -2.487 1.00 0.00 C ATOM 214 CE1 PHE A 16 -0.026 14.154 -1.583 1.00 0.00 C ATOM 215 CE2 PHE A 16 1.999 12.903 -1.368 1.00 0.00 C ATOM 216 CZ PHE A 16 1.156 13.899 -0.916 1.00 0.00 C ATOM 0 H PHE A 16 0.322 10.830 -7.027 1.00 0.00 H new ATOM 0 HA PHE A 16 -0.564 13.259 -5.581 1.00 0.00 H new ATOM 0 HB2 PHE A 16 -0.883 11.186 -4.241 1.00 0.00 H new ATOM 0 HB3 PHE A 16 0.804 10.774 -4.477 1.00 0.00 H new ATOM 0 HD1 PHE A 16 -1.286 13.617 -3.219 1.00 0.00 H new ATOM 0 HD2 PHE A 16 2.325 11.391 -2.837 1.00 0.00 H new ATOM 0 HE1 PHE A 16 -0.688 14.931 -1.232 1.00 0.00 H new ATOM 0 HE2 PHE A 16 2.923 12.699 -0.847 1.00 0.00 H new ATOM 0 HZ PHE A 16 1.420 14.477 -0.043 1.00 0.00 H new ATOM 226 N GLU A 17 1.687 14.282 -5.707 1.00 0.00 N ATOM 227 CA GLU A 17 2.973 14.937 -5.907 1.00 0.00 C ATOM 228 C GLU A 17 3.622 15.282 -4.569 1.00 0.00 C ATOM 229 O GLU A 17 3.443 16.381 -4.044 1.00 0.00 O ATOM 230 CB GLU A 17 2.800 16.207 -6.743 1.00 0.00 C ATOM 231 CG GLU A 17 1.680 17.110 -6.254 1.00 0.00 C ATOM 232 CD GLU A 17 1.568 18.389 -7.061 1.00 0.00 C ATOM 233 OE1 GLU A 17 0.855 18.381 -8.087 1.00 0.00 O ATOM 234 OE2 GLU A 17 2.191 19.397 -6.668 1.00 0.00 O ATOM 0 H GLU A 17 0.942 14.903 -5.392 1.00 0.00 H new ATOM 0 HA GLU A 17 3.624 14.245 -6.441 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.735 16.766 -6.736 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.604 15.927 -7.778 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.735 16.570 -6.303 1.00 0.00 H new ATOM 0 HG3 GLU A 17 1.850 17.359 -5.207 1.00 0.00 H new ATOM 241 N ARG A 18 4.377 14.333 -4.023 1.00 0.00 N ATOM 242 CA ARG A 18 5.052 14.535 -2.745 1.00 0.00 C ATOM 243 C ARG A 18 5.500 15.985 -2.590 1.00 0.00 C ATOM 244 O ARG A 18 6.083 16.567 -3.505 1.00 0.00 O ATOM 245 CB ARG A 18 6.257 13.602 -2.628 1.00 0.00 C ATOM 246 CG ARG A 18 7.477 14.083 -3.399 1.00 0.00 C ATOM 247 CD ARG A 18 8.551 13.009 -3.468 1.00 0.00 C ATOM 248 NE ARG A 18 9.707 13.442 -4.251 1.00 0.00 N ATOM 249 CZ ARG A 18 10.785 12.690 -4.444 1.00 0.00 C ATOM 250 NH1 ARG A 18 10.855 11.477 -3.916 1.00 0.00 N ATOM 251 NH2 ARG A 18 11.796 13.152 -5.170 1.00 0.00 N ATOM 0 H ARG A 18 4.537 13.418 -4.445 1.00 0.00 H new ATOM 0 HA ARG A 18 4.345 14.305 -1.948 1.00 0.00 H new ATOM 0 HB2 ARG A 18 6.522 13.494 -1.576 1.00 0.00 H new ATOM 0 HB3 ARG A 18 5.976 12.613 -2.989 1.00 0.00 H new ATOM 0 HG2 ARG A 18 7.181 14.369 -4.408 1.00 0.00 H new ATOM 0 HG3 ARG A 18 7.883 14.975 -2.921 1.00 0.00 H new ATOM 0 HD2 ARG A 18 8.872 12.752 -2.459 1.00 0.00 H new ATOM 0 HD3 ARG A 18 8.132 12.105 -3.909 1.00 0.00 H new ATOM 0 HE ARG A 18 9.685 14.371 -4.672 1.00 0.00 H new ATOM 0 HH11 ARG A 18 10.080 11.118 -3.359 1.00 0.00 H new ATOM 0 HH12 ARG A 18 11.684 10.902 -4.066 1.00 0.00 H new ATOM 0 HH21 ARG A 18 11.745 14.085 -5.580 1.00 0.00 H new ATOM 0 HH22 ARG A 18 12.624 12.574 -5.318 1.00 0.00 H new ATOM 265 N HIS A 19 5.222 16.564 -1.427 1.00 0.00 N ATOM 266 CA HIS A 19 5.597 17.946 -1.150 1.00 0.00 C ATOM 267 C HIS A 19 7.105 18.072 -0.954 1.00 0.00 C ATOM 268 O HIS A 19 7.744 18.952 -1.530 1.00 0.00 O ATOM 269 CB HIS A 19 4.866 18.457 0.090 1.00 0.00 C ATOM 270 CG HIS A 19 3.504 19.010 -0.201 1.00 0.00 C ATOM 271 ND1 HIS A 19 2.962 20.077 0.484 1.00 0.00 N ATOM 272 CD2 HIS A 19 2.575 18.638 -1.112 1.00 0.00 C ATOM 273 CE1 HIS A 19 1.757 20.336 0.009 1.00 0.00 C ATOM 274 NE2 HIS A 19 1.499 19.478 -0.962 1.00 0.00 N ATOM 0 H HIS A 19 4.738 16.097 -0.660 1.00 0.00 H new ATOM 0 HA HIS A 19 5.308 18.553 -2.008 1.00 0.00 H new ATOM 0 HB2 HIS A 19 4.772 17.642 0.808 1.00 0.00 H new ATOM 0 HB3 HIS A 19 5.470 19.231 0.564 1.00 0.00 H new ATOM 0 HD2 HIS A 19 2.663 17.831 -1.824 1.00 0.00 H new ATOM 0 HE1 HIS A 19 1.095 21.116 0.355 1.00 0.00 H new ATOM 0 HE2 HIS A 19 0.640 19.445 -1.511 1.00 0.00 H new ATOM 283 N ASP A 20 7.665 17.186 -0.138 1.00 0.00 N ATOM 284 CA ASP A 20 9.099 17.198 0.132 1.00 0.00 C ATOM 285 C ASP A 20 9.702 15.812 -0.074 1.00 0.00 C ATOM 286 O ASP A 20 8.981 14.819 -0.177 1.00 0.00 O ATOM 287 CB ASP A 20 9.365 17.674 1.562 1.00 0.00 C ATOM 288 CG ASP A 20 10.706 18.368 1.701 1.00 0.00 C ATOM 289 OD1 ASP A 20 11.029 19.211 0.839 1.00 0.00 O ATOM 290 OD2 ASP A 20 11.432 18.066 2.671 1.00 0.00 O ATOM 0 H ASP A 20 7.150 16.452 0.347 1.00 0.00 H new ATOM 0 HA ASP A 20 9.570 17.888 -0.568 1.00 0.00 H new ATOM 0 HB2 ASP A 20 8.572 18.357 1.868 1.00 0.00 H new ATOM 0 HB3 ASP A 20 9.329 16.820 2.239 1.00 0.00 H new ATOM 295 N ASP A 21 11.028 15.753 -0.136 1.00 0.00 N ATOM 296 CA ASP A 21 11.728 14.490 -0.333 1.00 0.00 C ATOM 297 C ASP A 21 11.155 13.404 0.572 1.00 0.00 C ATOM 298 O ASP A 21 11.048 12.244 0.176 1.00 0.00 O ATOM 299 CB ASP A 21 13.223 14.664 -0.056 1.00 0.00 C ATOM 300 CG ASP A 21 13.865 15.691 -0.968 1.00 0.00 C ATOM 301 OD1 ASP A 21 13.536 16.889 -0.834 1.00 0.00 O ATOM 302 OD2 ASP A 21 14.695 15.299 -1.813 1.00 0.00 O ATOM 0 H ASP A 21 11.639 16.565 -0.053 1.00 0.00 H new ATOM 0 HA ASP A 21 11.590 14.184 -1.370 1.00 0.00 H new ATOM 0 HB2 ASP A 21 13.365 14.965 0.982 1.00 0.00 H new ATOM 0 HB3 ASP A 21 13.727 13.706 -0.181 1.00 0.00 H new ATOM 307 N ASP A 22 10.787 13.789 1.790 1.00 0.00 N ATOM 308 CA ASP A 22 10.223 12.848 2.752 1.00 0.00 C ATOM 309 C ASP A 22 8.929 12.240 2.223 1.00 0.00 C ATOM 310 O ASP A 22 8.741 11.024 2.262 1.00 0.00 O ATOM 311 CB ASP A 22 9.966 13.547 4.088 1.00 0.00 C ATOM 312 CG ASP A 22 11.158 14.358 4.558 1.00 0.00 C ATOM 313 OD1 ASP A 22 12.073 13.767 5.167 1.00 0.00 O ATOM 314 OD2 ASP A 22 11.174 15.583 4.315 1.00 0.00 O ATOM 0 H ASP A 22 10.869 14.746 2.134 1.00 0.00 H new ATOM 0 HA ASP A 22 10.944 12.044 2.904 1.00 0.00 H new ATOM 0 HB2 ASP A 22 9.100 14.202 3.991 1.00 0.00 H new ATOM 0 HB3 ASP A 22 9.718 12.801 4.843 1.00 0.00 H new ATOM 319 N GLU A 23 8.038 13.095 1.728 1.00 0.00 N ATOM 320 CA GLU A 23 6.760 12.641 1.193 1.00 0.00 C ATOM 321 C GLU A 23 6.969 11.660 0.042 1.00 0.00 C ATOM 322 O GLU A 23 7.950 11.754 -0.697 1.00 0.00 O ATOM 323 CB GLU A 23 5.929 13.834 0.715 1.00 0.00 C ATOM 324 CG GLU A 23 5.242 14.586 1.842 1.00 0.00 C ATOM 325 CD GLU A 23 3.872 14.022 2.169 1.00 0.00 C ATOM 326 OE1 GLU A 23 3.749 12.784 2.273 1.00 0.00 O ATOM 327 OE2 GLU A 23 2.923 14.820 2.319 1.00 0.00 O ATOM 0 H GLU A 23 8.178 14.104 1.687 1.00 0.00 H new ATOM 0 HA GLU A 23 6.223 12.129 1.991 1.00 0.00 H new ATOM 0 HB2 GLU A 23 6.576 14.522 0.171 1.00 0.00 H new ATOM 0 HB3 GLU A 23 5.175 13.482 0.011 1.00 0.00 H new ATOM 0 HG2 GLU A 23 5.868 14.549 2.733 1.00 0.00 H new ATOM 0 HG3 GLU A 23 5.142 15.636 1.566 1.00 0.00 H new ATOM 334 N LEU A 24 6.042 10.721 -0.101 1.00 0.00 N ATOM 335 CA LEU A 24 6.124 9.721 -1.162 1.00 0.00 C ATOM 336 C LEU A 24 5.171 10.060 -2.305 1.00 0.00 C ATOM 337 O LEU A 24 3.953 10.055 -2.133 1.00 0.00 O ATOM 338 CB LEU A 24 5.800 8.333 -0.608 1.00 0.00 C ATOM 339 CG LEU A 24 6.026 7.159 -1.561 1.00 0.00 C ATOM 340 CD1 LEU A 24 7.504 7.018 -1.891 1.00 0.00 C ATOM 341 CD2 LEU A 24 5.486 5.871 -0.958 1.00 0.00 C ATOM 0 H LEU A 24 5.225 10.630 0.503 1.00 0.00 H new ATOM 0 HA LEU A 24 7.143 9.722 -1.550 1.00 0.00 H new ATOM 0 HB2 LEU A 24 6.403 8.171 0.285 1.00 0.00 H new ATOM 0 HB3 LEU A 24 4.756 8.324 -0.294 1.00 0.00 H new ATOM 0 HG LEU A 24 5.485 7.357 -2.487 1.00 0.00 H new ATOM 0 HD11 LEU A 24 7.647 6.178 -2.570 1.00 0.00 H new ATOM 0 HD12 LEU A 24 7.860 7.933 -2.366 1.00 0.00 H new ATOM 0 HD13 LEU A 24 8.066 6.843 -0.974 1.00 0.00 H new ATOM 0 HD21 LEU A 24 5.656 5.046 -1.650 1.00 0.00 H new ATOM 0 HD22 LEU A 24 5.998 5.667 -0.018 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.417 5.976 -0.774 1.00 0.00 H new ATOM 353 N GLY A 25 5.736 10.352 -3.472 1.00 0.00 N ATOM 354 CA GLY A 25 4.923 10.687 -4.627 1.00 0.00 C ATOM 355 C GLY A 25 4.650 9.487 -5.512 1.00 0.00 C ATOM 356 O GLY A 25 5.579 8.850 -6.010 1.00 0.00 O ATOM 0 H GLY A 25 6.742 10.363 -3.639 1.00 0.00 H new ATOM 0 HA2 GLY A 25 3.976 11.109 -4.291 1.00 0.00 H new ATOM 0 HA3 GLY A 25 5.426 11.458 -5.211 1.00 0.00 H new ATOM 360 N PHE A 26 3.373 9.174 -5.707 1.00 0.00 N ATOM 361 CA PHE A 26 2.982 8.041 -6.535 1.00 0.00 C ATOM 362 C PHE A 26 2.058 8.487 -7.666 1.00 0.00 C ATOM 363 O PHE A 26 1.573 9.618 -7.676 1.00 0.00 O ATOM 364 CB PHE A 26 2.287 6.976 -5.685 1.00 0.00 C ATOM 365 CG PHE A 26 1.408 7.547 -4.608 1.00 0.00 C ATOM 366 CD1 PHE A 26 1.924 7.828 -3.353 1.00 0.00 C ATOM 367 CD2 PHE A 26 0.069 7.804 -4.851 1.00 0.00 C ATOM 368 CE1 PHE A 26 1.119 8.354 -2.360 1.00 0.00 C ATOM 369 CE2 PHE A 26 -0.742 8.330 -3.863 1.00 0.00 C ATOM 370 CZ PHE A 26 -0.216 8.606 -2.615 1.00 0.00 C ATOM 0 H PHE A 26 2.592 9.690 -5.302 1.00 0.00 H new ATOM 0 HA PHE A 26 3.885 7.615 -6.973 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.686 6.340 -6.334 1.00 0.00 H new ATOM 0 HB3 PHE A 26 3.043 6.339 -5.226 1.00 0.00 H new ATOM 0 HD1 PHE A 26 2.967 7.634 -3.148 1.00 0.00 H new ATOM 0 HD2 PHE A 26 -0.347 7.591 -5.825 1.00 0.00 H new ATOM 0 HE1 PHE A 26 1.533 8.568 -1.386 1.00 0.00 H new ATOM 0 HE2 PHE A 26 -1.785 8.525 -4.066 1.00 0.00 H new ATOM 0 HZ PHE A 26 -0.847 9.018 -1.841 1.00 0.00 H new ATOM 380 N ARG A 27 1.820 7.591 -8.617 1.00 0.00 N ATOM 381 CA ARG A 27 0.957 7.890 -9.753 1.00 0.00 C ATOM 382 C ARG A 27 -0.335 7.083 -9.681 1.00 0.00 C ATOM 383 O ARG A 27 -0.383 6.018 -9.066 1.00 0.00 O ATOM 384 CB ARG A 27 1.685 7.595 -11.066 1.00 0.00 C ATOM 385 CG ARG A 27 2.709 8.653 -11.446 1.00 0.00 C ATOM 386 CD ARG A 27 2.044 9.869 -12.072 1.00 0.00 C ATOM 387 NE ARG A 27 1.601 9.610 -13.438 1.00 0.00 N ATOM 388 CZ ARG A 27 0.918 10.485 -14.168 1.00 0.00 C ATOM 389 NH1 ARG A 27 0.601 11.668 -13.664 1.00 0.00 N ATOM 390 NH2 ARG A 27 0.550 10.175 -15.405 1.00 0.00 N ATOM 0 H ARG A 27 2.213 6.650 -8.624 1.00 0.00 H new ATOM 0 HA ARG A 27 0.705 8.950 -9.717 1.00 0.00 H new ATOM 0 HB2 ARG A 27 2.185 6.630 -10.985 1.00 0.00 H new ATOM 0 HB3 ARG A 27 0.951 7.508 -11.867 1.00 0.00 H new ATOM 0 HG2 ARG A 27 3.266 8.957 -10.560 1.00 0.00 H new ATOM 0 HG3 ARG A 27 3.429 8.230 -12.146 1.00 0.00 H new ATOM 0 HD2 ARG A 27 1.189 10.167 -11.465 1.00 0.00 H new ATOM 0 HD3 ARG A 27 2.743 10.705 -12.071 1.00 0.00 H new ATOM 0 HE ARG A 27 1.828 8.707 -13.855 1.00 0.00 H new ATOM 0 HH11 ARG A 27 0.881 11.909 -12.713 1.00 0.00 H new ATOM 0 HH12 ARG A 27 0.077 12.338 -14.226 1.00 0.00 H new ATOM 0 HH21 ARG A 27 0.792 9.264 -15.796 1.00 0.00 H new ATOM 0 HH22 ARG A 27 0.026 10.847 -15.965 1.00 0.00 H new ATOM 404 N LYS A 28 -1.384 7.598 -10.316 1.00 0.00 N ATOM 405 CA LYS A 28 -2.677 6.925 -10.327 1.00 0.00 C ATOM 406 C LYS A 28 -2.537 5.482 -10.802 1.00 0.00 C ATOM 407 O LYS A 28 -1.779 5.194 -11.728 1.00 0.00 O ATOM 408 CB LYS A 28 -3.658 7.677 -11.230 1.00 0.00 C ATOM 409 CG LYS A 28 -5.077 7.134 -11.173 1.00 0.00 C ATOM 410 CD LYS A 28 -5.953 7.750 -12.250 1.00 0.00 C ATOM 411 CE LYS A 28 -7.401 7.308 -12.110 1.00 0.00 C ATOM 412 NZ LYS A 28 -7.642 5.986 -12.751 1.00 0.00 N ATOM 0 H LYS A 28 -1.363 8.479 -10.829 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.063 6.917 -9.307 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -3.669 8.729 -10.944 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -3.301 7.630 -12.259 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -5.058 6.051 -11.293 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -5.507 7.338 -10.192 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -5.896 8.837 -12.190 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -5.578 7.465 -13.233 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -7.663 7.252 -11.053 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -8.054 8.055 -12.562 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -8.623 5.689 -12.575 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -7.481 6.063 -13.776 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -6.990 5.282 -12.350 1.00 0.00 H new ATOM 426 N ASN A 29 -3.273 4.579 -10.163 1.00 0.00 N ATOM 427 CA ASN A 29 -3.233 3.166 -10.521 1.00 0.00 C ATOM 428 C ASN A 29 -1.844 2.584 -10.273 1.00 0.00 C ATOM 429 O ASN A 29 -1.312 1.845 -11.102 1.00 0.00 O ATOM 430 CB ASN A 29 -3.620 2.979 -11.989 1.00 0.00 C ATOM 431 CG ASN A 29 -4.846 3.787 -12.371 1.00 0.00 C ATOM 432 OD1 ASN A 29 -5.753 3.976 -11.563 1.00 0.00 O ATOM 433 ND2 ASN A 29 -4.875 4.268 -13.609 1.00 0.00 N ATOM 0 H ASN A 29 -3.905 4.801 -9.394 1.00 0.00 H new ATOM 0 HA ASN A 29 -3.949 2.636 -9.893 1.00 0.00 H new ATOM 0 HB2 ASN A 29 -2.783 3.272 -12.623 1.00 0.00 H new ATOM 0 HB3 ASN A 29 -3.810 1.923 -12.180 1.00 0.00 H new ATOM 0 HD21 ASN A 29 -5.673 4.820 -13.923 1.00 0.00 H new ATOM 0 HD22 ASN A 29 -4.099 4.086 -14.245 1.00 0.00 H new ATOM 440 N ASP A 30 -1.264 2.919 -9.126 1.00 0.00 N ATOM 441 CA ASP A 30 0.061 2.427 -8.765 1.00 0.00 C ATOM 442 C ASP A 30 0.016 1.655 -7.451 1.00 0.00 C ATOM 443 O ASP A 30 -0.607 2.094 -6.484 1.00 0.00 O ATOM 444 CB ASP A 30 1.047 3.591 -8.654 1.00 0.00 C ATOM 445 CG ASP A 30 1.363 4.213 -10.000 1.00 0.00 C ATOM 446 OD1 ASP A 30 0.436 4.341 -10.828 1.00 0.00 O ATOM 447 OD2 ASP A 30 2.538 4.573 -10.225 1.00 0.00 O ATOM 0 H ASP A 30 -1.691 3.530 -8.429 1.00 0.00 H new ATOM 0 HA ASP A 30 0.396 1.750 -9.551 1.00 0.00 H new ATOM 0 HB2 ASP A 30 0.633 4.353 -7.994 1.00 0.00 H new ATOM 0 HB3 ASP A 30 1.970 3.239 -8.194 1.00 0.00 H new ATOM 452 N ILE A 31 0.677 0.503 -7.424 1.00 0.00 N ATOM 453 CA ILE A 31 0.712 -0.329 -6.229 1.00 0.00 C ATOM 454 C ILE A 31 1.901 0.031 -5.342 1.00 0.00 C ATOM 455 O ILE A 31 3.051 -0.029 -5.775 1.00 0.00 O ATOM 456 CB ILE A 31 0.788 -1.824 -6.586 1.00 0.00 C ATOM 457 CG1 ILE A 31 -0.392 -2.219 -7.475 1.00 0.00 C ATOM 458 CG2 ILE A 31 0.813 -2.672 -5.322 1.00 0.00 C ATOM 459 CD1 ILE A 31 -1.740 -1.948 -6.845 1.00 0.00 C ATOM 0 H ILE A 31 1.196 0.125 -8.217 1.00 0.00 H new ATOM 0 HA ILE A 31 -0.214 -0.140 -5.686 1.00 0.00 H new ATOM 0 HB ILE A 31 1.711 -2.003 -7.138 1.00 0.00 H new ATOM 0 HG12 ILE A 31 -0.324 -1.675 -8.417 1.00 0.00 H new ATOM 0 HG13 ILE A 31 -0.318 -3.280 -7.713 1.00 0.00 H new ATOM 0 HG21 ILE A 31 0.867 -3.727 -5.592 1.00 0.00 H new ATOM 0 HG22 ILE A 31 1.684 -2.406 -4.723 1.00 0.00 H new ATOM 0 HG23 ILE A 31 -0.094 -2.491 -4.745 1.00 0.00 H new ATOM 0 HD11 ILE A 31 -2.530 -2.252 -7.531 1.00 0.00 H new ATOM 0 HD12 ILE A 31 -1.828 -2.513 -5.917 1.00 0.00 H new ATOM 0 HD13 ILE A 31 -1.835 -0.883 -6.632 1.00 0.00 H new ATOM 471 N ILE A 32 1.613 0.403 -4.100 1.00 0.00 N ATOM 472 CA ILE A 32 2.659 0.769 -3.152 1.00 0.00 C ATOM 473 C ILE A 32 2.649 -0.155 -1.940 1.00 0.00 C ATOM 474 O ILE A 32 1.607 -0.381 -1.323 1.00 0.00 O ATOM 475 CB ILE A 32 2.499 2.226 -2.674 1.00 0.00 C ATOM 476 CG1 ILE A 32 2.480 3.179 -3.870 1.00 0.00 C ATOM 477 CG2 ILE A 32 3.621 2.593 -1.714 1.00 0.00 C ATOM 478 CD1 ILE A 32 1.698 4.449 -3.618 1.00 0.00 C ATOM 0 H ILE A 32 0.666 0.459 -3.726 1.00 0.00 H new ATOM 0 HA ILE A 32 3.610 0.668 -3.675 1.00 0.00 H new ATOM 0 HB ILE A 32 1.550 2.318 -2.146 1.00 0.00 H new ATOM 0 HG12 ILE A 32 3.505 3.439 -4.133 1.00 0.00 H new ATOM 0 HG13 ILE A 32 2.052 2.663 -4.729 1.00 0.00 H new ATOM 0 HG21 ILE A 32 3.495 3.624 -1.385 1.00 0.00 H new ATOM 0 HG22 ILE A 32 3.592 1.930 -0.849 1.00 0.00 H new ATOM 0 HG23 ILE A 32 4.581 2.488 -2.219 1.00 0.00 H new ATOM 0 HD11 ILE A 32 1.727 5.077 -4.508 1.00 0.00 H new ATOM 0 HD12 ILE A 32 0.663 4.199 -3.384 1.00 0.00 H new ATOM 0 HD13 ILE A 32 2.139 4.988 -2.779 1.00 0.00 H new ATOM 490 N THR A 33 3.819 -0.688 -1.600 1.00 0.00 N ATOM 491 CA THR A 33 3.949 -1.588 -0.462 1.00 0.00 C ATOM 492 C THR A 33 3.928 -0.817 0.854 1.00 0.00 C ATOM 493 O THR A 33 4.836 -0.036 1.140 1.00 0.00 O ATOM 494 CB THR A 33 5.248 -2.412 -0.540 1.00 0.00 C ATOM 495 OG1 THR A 33 5.189 -3.316 -1.650 1.00 0.00 O ATOM 496 CG2 THR A 33 5.471 -3.193 0.745 1.00 0.00 C ATOM 0 H THR A 33 4.691 -0.511 -2.098 1.00 0.00 H new ATOM 0 HA THR A 33 3.096 -2.266 -0.498 1.00 0.00 H new ATOM 0 HB THR A 33 6.082 -1.723 -0.677 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.019 -3.835 -1.694 1.00 0.00 H new ATOM 0 HG21 THR A 33 6.394 -3.767 0.666 1.00 0.00 H new ATOM 0 HG22 THR A 33 5.545 -2.501 1.584 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.634 -3.872 0.908 1.00 0.00 H new ATOM 504 N ILE A 34 2.888 -1.042 1.650 1.00 0.00 N ATOM 505 CA ILE A 34 2.751 -0.370 2.935 1.00 0.00 C ATOM 506 C ILE A 34 3.691 -0.972 3.974 1.00 0.00 C ATOM 507 O ILE A 34 3.497 -2.103 4.419 1.00 0.00 O ATOM 508 CB ILE A 34 1.305 -0.449 3.461 1.00 0.00 C ATOM 509 CG1 ILE A 34 0.320 -0.027 2.370 1.00 0.00 C ATOM 510 CG2 ILE A 34 1.143 0.426 4.696 1.00 0.00 C ATOM 511 CD1 ILE A 34 -1.104 0.115 2.863 1.00 0.00 C ATOM 0 H ILE A 34 2.128 -1.685 1.427 1.00 0.00 H new ATOM 0 HA ILE A 34 3.014 0.675 2.773 1.00 0.00 H new ATOM 0 HB ILE A 34 1.090 -1.481 3.739 1.00 0.00 H new ATOM 0 HG12 ILE A 34 0.645 0.923 1.946 1.00 0.00 H new ATOM 0 HG13 ILE A 34 0.346 -0.761 1.565 1.00 0.00 H new ATOM 0 HG21 ILE A 34 0.116 0.360 5.056 1.00 0.00 H new ATOM 0 HG22 ILE A 34 1.824 0.085 5.476 1.00 0.00 H new ATOM 0 HG23 ILE A 34 1.372 1.461 4.441 1.00 0.00 H new ATOM 0 HD11 ILE A 34 -1.747 0.416 2.036 1.00 0.00 H new ATOM 0 HD12 ILE A 34 -1.448 -0.840 3.261 1.00 0.00 H new ATOM 0 HD13 ILE A 34 -1.144 0.871 3.648 1.00 0.00 H new ATOM 523 N ILE A 35 4.710 -0.209 4.356 1.00 0.00 N ATOM 524 CA ILE A 35 5.678 -0.666 5.343 1.00 0.00 C ATOM 525 C ILE A 35 5.141 -0.495 6.761 1.00 0.00 C ATOM 526 O ILE A 35 5.064 -1.455 7.527 1.00 0.00 O ATOM 527 CB ILE A 35 7.013 0.093 5.218 1.00 0.00 C ATOM 528 CG1 ILE A 35 7.529 0.025 3.780 1.00 0.00 C ATOM 529 CG2 ILE A 35 8.040 -0.478 6.183 1.00 0.00 C ATOM 530 CD1 ILE A 35 8.091 -1.329 3.404 1.00 0.00 C ATOM 0 H ILE A 35 4.886 0.729 3.996 1.00 0.00 H new ATOM 0 HA ILE A 35 5.851 -1.724 5.147 1.00 0.00 H new ATOM 0 HB ILE A 35 6.845 1.139 5.475 1.00 0.00 H new ATOM 0 HG12 ILE A 35 6.716 0.274 3.098 1.00 0.00 H new ATOM 0 HG13 ILE A 35 8.302 0.781 3.644 1.00 0.00 H new ATOM 0 HG21 ILE A 35 8.977 0.069 6.082 1.00 0.00 H new ATOM 0 HG22 ILE A 35 7.672 -0.382 7.205 1.00 0.00 H new ATOM 0 HG23 ILE A 35 8.208 -1.531 5.955 1.00 0.00 H new ATOM 0 HD11 ILE A 35 8.438 -1.305 2.371 1.00 0.00 H new ATOM 0 HD12 ILE A 35 8.926 -1.572 4.062 1.00 0.00 H new ATOM 0 HD13 ILE A 35 7.315 -2.087 3.508 1.00 0.00 H new ATOM 542 N SER A 36 4.769 0.735 7.103 1.00 0.00 N ATOM 543 CA SER A 36 4.238 1.032 8.427 1.00 0.00 C ATOM 544 C SER A 36 3.029 1.956 8.335 1.00 0.00 C ATOM 545 O SER A 36 2.780 2.568 7.296 1.00 0.00 O ATOM 546 CB SER A 36 5.320 1.675 9.299 1.00 0.00 C ATOM 547 OG SER A 36 5.125 1.362 10.667 1.00 0.00 O ATOM 0 H SER A 36 4.826 1.541 6.481 1.00 0.00 H new ATOM 0 HA SER A 36 3.921 0.094 8.883 1.00 0.00 H new ATOM 0 HB2 SER A 36 6.303 1.328 8.980 1.00 0.00 H new ATOM 0 HB3 SER A 36 5.305 2.757 9.164 1.00 0.00 H new ATOM 0 HG SER A 36 5.830 1.783 11.203 1.00 0.00 H new ATOM 553 N GLN A 37 2.279 2.052 9.428 1.00 0.00 N ATOM 554 CA GLN A 37 1.094 2.901 9.470 1.00 0.00 C ATOM 555 C GLN A 37 1.166 3.879 10.638 1.00 0.00 C ATOM 556 O GLN A 37 0.492 3.701 11.653 1.00 0.00 O ATOM 557 CB GLN A 37 -0.167 2.045 9.582 1.00 0.00 C ATOM 558 CG GLN A 37 -0.647 1.489 8.251 1.00 0.00 C ATOM 559 CD GLN A 37 -1.796 0.511 8.406 1.00 0.00 C ATOM 560 OE1 GLN A 37 -2.106 0.072 9.515 1.00 0.00 O ATOM 561 NE2 GLN A 37 -2.433 0.165 7.294 1.00 0.00 N ATOM 0 H GLN A 37 2.471 1.552 10.296 1.00 0.00 H new ATOM 0 HA GLN A 37 1.054 3.474 8.544 1.00 0.00 H new ATOM 0 HB2 GLN A 37 0.026 1.217 10.264 1.00 0.00 H new ATOM 0 HB3 GLN A 37 -0.964 2.643 10.025 1.00 0.00 H new ATOM 0 HG2 GLN A 37 -0.960 2.313 7.609 1.00 0.00 H new ATOM 0 HG3 GLN A 37 0.183 0.992 7.749 1.00 0.00 H new ATOM 0 HE21 GLN A 37 -2.141 0.554 6.397 1.00 0.00 H new ATOM 0 HE22 GLN A 37 -3.214 -0.490 7.336 1.00 0.00 H new ATOM 570 N LYS A 38 1.989 4.912 10.489 1.00 0.00 N ATOM 571 CA LYS A 38 2.149 5.919 11.531 1.00 0.00 C ATOM 572 C LYS A 38 0.826 6.182 12.242 1.00 0.00 C ATOM 573 O LYS A 38 0.782 6.311 13.465 1.00 0.00 O ATOM 574 CB LYS A 38 2.686 7.221 10.932 1.00 0.00 C ATOM 575 CG LYS A 38 4.062 7.080 10.305 1.00 0.00 C ATOM 576 CD LYS A 38 4.845 8.380 10.380 1.00 0.00 C ATOM 577 CE LYS A 38 5.450 8.588 11.760 1.00 0.00 C ATOM 578 NZ LYS A 38 5.720 10.026 12.036 1.00 0.00 N ATOM 0 H LYS A 38 2.556 5.073 9.656 1.00 0.00 H new ATOM 0 HA LYS A 38 2.864 5.540 12.261 1.00 0.00 H new ATOM 0 HB2 LYS A 38 1.987 7.579 10.176 1.00 0.00 H new ATOM 0 HB3 LYS A 38 2.728 7.980 11.713 1.00 0.00 H new ATOM 0 HG2 LYS A 38 4.616 6.291 10.814 1.00 0.00 H new ATOM 0 HG3 LYS A 38 3.959 6.776 9.263 1.00 0.00 H new ATOM 0 HD2 LYS A 38 5.637 8.372 9.632 1.00 0.00 H new ATOM 0 HD3 LYS A 38 4.188 9.216 10.140 1.00 0.00 H new ATOM 0 HE2 LYS A 38 4.772 8.194 12.517 1.00 0.00 H new ATOM 0 HE3 LYS A 38 6.379 8.023 11.838 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 6.132 10.126 12.986 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 6.387 10.396 11.329 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 4.830 10.562 11.986 1.00 0.00 H new ATOM 592 N ASP A 39 -0.251 6.260 11.467 1.00 0.00 N ATOM 593 CA ASP A 39 -1.577 6.504 12.023 1.00 0.00 C ATOM 594 C ASP A 39 -2.663 6.174 11.005 1.00 0.00 C ATOM 595 O ASP A 39 -2.370 5.831 9.860 1.00 0.00 O ATOM 596 CB ASP A 39 -1.705 7.962 12.470 1.00 0.00 C ATOM 597 CG ASP A 39 -2.657 8.129 13.638 1.00 0.00 C ATOM 598 OD1 ASP A 39 -3.207 7.110 14.104 1.00 0.00 O ATOM 599 OD2 ASP A 39 -2.850 9.278 14.085 1.00 0.00 O ATOM 0 H ASP A 39 -0.231 6.158 10.452 1.00 0.00 H new ATOM 0 HA ASP A 39 -1.706 5.854 12.888 1.00 0.00 H new ATOM 0 HB2 ASP A 39 -0.722 8.341 12.750 1.00 0.00 H new ATOM 0 HB3 ASP A 39 -2.053 8.566 11.632 1.00 0.00 H new ATOM 604 N GLU A 40 -3.919 6.279 11.431 1.00 0.00 N ATOM 605 CA GLU A 40 -5.048 5.990 10.554 1.00 0.00 C ATOM 606 C GLU A 40 -5.189 7.060 9.477 1.00 0.00 C ATOM 607 O GLU A 40 -6.005 6.933 8.562 1.00 0.00 O ATOM 608 CB GLU A 40 -6.340 5.893 11.368 1.00 0.00 C ATOM 609 CG GLU A 40 -6.566 4.527 11.993 1.00 0.00 C ATOM 610 CD GLU A 40 -5.374 4.051 12.800 1.00 0.00 C ATOM 611 OE1 GLU A 40 -5.295 4.394 13.998 1.00 0.00 O ATOM 612 OE2 GLU A 40 -4.523 3.334 12.233 1.00 0.00 O ATOM 0 H GLU A 40 -4.179 6.561 12.376 1.00 0.00 H new ATOM 0 HA GLU A 40 -4.862 5.033 10.066 1.00 0.00 H new ATOM 0 HB2 GLU A 40 -6.319 6.645 12.157 1.00 0.00 H new ATOM 0 HB3 GLU A 40 -7.185 6.132 10.722 1.00 0.00 H new ATOM 0 HG2 GLU A 40 -7.444 4.567 12.638 1.00 0.00 H new ATOM 0 HG3 GLU A 40 -6.781 3.803 11.207 1.00 0.00 H new ATOM 619 N HIS A 41 -4.391 8.117 9.592 1.00 0.00 N ATOM 620 CA HIS A 41 -4.427 9.211 8.628 1.00 0.00 C ATOM 621 C HIS A 41 -3.112 9.301 7.859 1.00 0.00 C ATOM 622 O HIS A 41 -3.085 9.727 6.705 1.00 0.00 O ATOM 623 CB HIS A 41 -4.709 10.536 9.338 1.00 0.00 C ATOM 624 CG HIS A 41 -5.851 10.468 10.302 1.00 0.00 C ATOM 625 ND1 HIS A 41 -6.083 9.634 11.344 1.00 0.00 N flip ATOM 626 CD2 HIS A 41 -6.929 11.326 10.253 1.00 0.00 C flip ATOM 627 CE1 HIS A 41 -7.283 10.001 11.901 1.00 0.00 C flip ATOM 628 NE2 HIS A 41 -7.773 11.025 11.225 1.00 0.00 N flip ATOM 0 H HIS A 41 -3.712 8.239 10.343 1.00 0.00 H new ATOM 0 HA HIS A 41 -5.229 9.011 7.918 1.00 0.00 H new ATOM 0 HB2 HIS A 41 -3.812 10.851 9.872 1.00 0.00 H new ATOM 0 HB3 HIS A 41 -4.920 11.301 8.591 1.00 0.00 H new ATOM 0 HD2 HIS A 41 -7.063 12.120 9.533 1.00 0.00 H new ATOM 0 HE1 HIS A 41 -7.750 9.529 12.753 1.00 0.00 H new ATOM 0 HE2 HIS A 41 -8.653 11.502 11.420 1.00 0.00 H new ATOM 637 N CYS A 42 -2.025 8.898 8.507 1.00 0.00 N ATOM 638 CA CYS A 42 -0.706 8.936 7.885 1.00 0.00 C ATOM 639 C CYS A 42 -0.132 7.528 7.742 1.00 0.00 C ATOM 640 O CYS A 42 0.108 6.842 8.735 1.00 0.00 O ATOM 641 CB CYS A 42 0.245 9.805 8.708 1.00 0.00 C ATOM 642 SG CYS A 42 -0.110 9.814 10.481 1.00 0.00 S ATOM 0 H CYS A 42 -2.031 8.541 9.463 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.813 9.369 6.891 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.265 9.454 8.555 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.200 10.828 8.334 1.00 0.00 H new ATOM 0 HG CYS A 42 0.749 10.575 11.092 1.00 0.00 H new ATOM 648 N TRP A 43 0.082 7.106 6.502 1.00 0.00 N ATOM 649 CA TRP A 43 0.625 5.780 6.228 1.00 0.00 C ATOM 650 C TRP A 43 2.010 5.879 5.598 1.00 0.00 C ATOM 651 O TRP A 43 2.380 6.915 5.047 1.00 0.00 O ATOM 652 CB TRP A 43 -0.314 5.000 5.309 1.00 0.00 C ATOM 653 CG TRP A 43 -1.503 4.427 6.021 1.00 0.00 C ATOM 654 CD1 TRP A 43 -1.803 4.552 7.348 1.00 0.00 C ATOM 655 CD2 TRP A 43 -2.548 3.638 5.444 1.00 0.00 C ATOM 656 NE1 TRP A 43 -2.972 3.889 7.629 1.00 0.00 N ATOM 657 CE2 TRP A 43 -3.450 3.320 6.479 1.00 0.00 C ATOM 658 CE3 TRP A 43 -2.813 3.171 4.154 1.00 0.00 C ATOM 659 CZ2 TRP A 43 -4.592 2.556 6.261 1.00 0.00 C ATOM 660 CZ3 TRP A 43 -3.948 2.412 3.939 1.00 0.00 C ATOM 661 CH2 TRP A 43 -4.826 2.111 4.989 1.00 0.00 C ATOM 0 H TRP A 43 -0.112 7.662 5.669 1.00 0.00 H new ATOM 0 HA TRP A 43 0.715 5.249 7.176 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -0.659 5.658 4.512 1.00 0.00 H new ATOM 0 HB3 TRP A 43 0.242 4.191 4.836 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -1.208 5.093 8.070 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -3.413 3.830 8.547 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -2.142 3.399 3.339 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -5.270 2.322 7.068 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -4.162 2.045 2.946 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -5.705 1.516 4.790 1.00 0.00 H new ATOM 672 N VAL A 44 2.772 4.793 5.680 1.00 0.00 N ATOM 673 CA VAL A 44 4.116 4.757 5.115 1.00 0.00 C ATOM 674 C VAL A 44 4.282 3.574 4.170 1.00 0.00 C ATOM 675 O VAL A 44 4.134 2.419 4.570 1.00 0.00 O ATOM 676 CB VAL A 44 5.187 4.673 6.218 1.00 0.00 C ATOM 677 CG1 VAL A 44 6.547 4.353 5.619 1.00 0.00 C ATOM 678 CG2 VAL A 44 5.237 5.971 7.011 1.00 0.00 C ATOM 0 H VAL A 44 2.482 3.926 6.132 1.00 0.00 H new ATOM 0 HA VAL A 44 4.251 5.685 4.559 1.00 0.00 H new ATOM 0 HB VAL A 44 4.919 3.866 6.900 1.00 0.00 H new ATOM 0 HG11 VAL A 44 7.291 4.298 6.414 1.00 0.00 H new ATOM 0 HG12 VAL A 44 6.500 3.396 5.099 1.00 0.00 H new ATOM 0 HG13 VAL A 44 6.827 5.135 4.914 1.00 0.00 H new ATOM 0 HG21 VAL A 44 5.999 5.894 7.786 1.00 0.00 H new ATOM 0 HG22 VAL A 44 5.481 6.797 6.343 1.00 0.00 H new ATOM 0 HG23 VAL A 44 4.267 6.153 7.473 1.00 0.00 H new ATOM 688 N GLY A 45 4.593 3.867 2.910 1.00 0.00 N ATOM 689 CA GLY A 45 4.776 2.816 1.926 1.00 0.00 C ATOM 690 C GLY A 45 6.148 2.854 1.284 1.00 0.00 C ATOM 691 O GLY A 45 6.977 3.695 1.630 1.00 0.00 O ATOM 0 H GLY A 45 4.721 4.814 2.554 1.00 0.00 H new ATOM 0 HA2 GLY A 45 4.628 1.847 2.403 1.00 0.00 H new ATOM 0 HA3 GLY A 45 4.014 2.910 1.153 1.00 0.00 H new ATOM 695 N GLU A 46 6.388 1.942 0.349 1.00 0.00 N ATOM 696 CA GLU A 46 7.672 1.874 -0.340 1.00 0.00 C ATOM 697 C GLU A 46 7.474 1.769 -1.850 1.00 0.00 C ATOM 698 O GLU A 46 6.802 0.859 -2.337 1.00 0.00 O ATOM 699 CB GLU A 46 8.484 0.679 0.164 1.00 0.00 C ATOM 700 CG GLU A 46 9.982 0.833 -0.035 1.00 0.00 C ATOM 701 CD GLU A 46 10.788 -0.089 0.859 1.00 0.00 C ATOM 702 OE1 GLU A 46 10.389 -1.262 1.014 1.00 0.00 O ATOM 703 OE2 GLU A 46 11.817 0.362 1.401 1.00 0.00 O ATOM 0 H GLU A 46 5.711 1.240 0.050 1.00 0.00 H new ATOM 0 HA GLU A 46 8.220 2.792 -0.126 1.00 0.00 H new ATOM 0 HB2 GLU A 46 8.280 0.534 1.225 1.00 0.00 H new ATOM 0 HB3 GLU A 46 8.148 -0.221 -0.351 1.00 0.00 H new ATOM 0 HG2 GLU A 46 10.229 0.630 -1.077 1.00 0.00 H new ATOM 0 HG3 GLU A 46 10.267 1.866 0.164 1.00 0.00 H new ATOM 710 N LEU A 47 8.064 2.706 -2.583 1.00 0.00 N ATOM 711 CA LEU A 47 7.954 2.720 -4.038 1.00 0.00 C ATOM 712 C LEU A 47 9.147 3.433 -4.668 1.00 0.00 C ATOM 713 O LEU A 47 9.665 4.402 -4.116 1.00 0.00 O ATOM 714 CB LEU A 47 6.653 3.405 -4.464 1.00 0.00 C ATOM 715 CG LEU A 47 6.206 3.160 -5.906 1.00 0.00 C ATOM 716 CD1 LEU A 47 5.382 1.886 -6.001 1.00 0.00 C ATOM 717 CD2 LEU A 47 5.415 4.350 -6.429 1.00 0.00 C ATOM 0 H LEU A 47 8.623 3.466 -2.195 1.00 0.00 H new ATOM 0 HA LEU A 47 7.946 1.687 -4.387 1.00 0.00 H new ATOM 0 HB2 LEU A 47 5.857 3.075 -3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 47 6.767 4.479 -4.318 1.00 0.00 H new ATOM 0 HG LEU A 47 7.095 3.040 -6.526 1.00 0.00 H new ATOM 0 HD11 LEU A 47 5.073 1.729 -7.034 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.982 1.039 -5.669 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.499 1.976 -5.368 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.105 4.158 -7.456 1.00 0.00 H new ATOM 0 HD22 LEU A 47 4.533 4.503 -5.807 1.00 0.00 H new ATOM 0 HD23 LEU A 47 6.039 5.243 -6.399 1.00 0.00 H new ATOM 729 N ASN A 48 9.575 2.946 -5.828 1.00 0.00 N ATOM 730 CA ASN A 48 10.705 3.536 -6.534 1.00 0.00 C ATOM 731 C ASN A 48 11.950 3.555 -5.651 1.00 0.00 C ATOM 732 O ASN A 48 12.798 4.437 -5.774 1.00 0.00 O ATOM 733 CB ASN A 48 10.364 4.958 -6.985 1.00 0.00 C ATOM 734 CG ASN A 48 9.392 4.979 -8.148 1.00 0.00 C ATOM 735 OD1 ASN A 48 8.103 4.909 -7.842 1.00 0.00 O flip ATOM 736 ND2 ASN A 48 9.796 5.057 -9.309 1.00 0.00 N flip ATOM 0 H ASN A 48 9.156 2.144 -6.299 1.00 0.00 H new ATOM 0 HA ASN A 48 10.914 2.923 -7.411 1.00 0.00 H new ATOM 0 HB2 ASN A 48 9.936 5.509 -6.147 1.00 0.00 H new ATOM 0 HB3 ASN A 48 11.280 5.475 -7.271 1.00 0.00 H new ATOM 0 HD21 ASN A 48 10.797 5.109 -9.498 1.00 0.00 H new ATOM 0 HD22 ASN A 48 9.130 5.070 -10.081 1.00 0.00 H new ATOM 743 N GLY A 49 12.050 2.574 -4.758 1.00 0.00 N ATOM 744 CA GLY A 49 13.193 2.495 -3.867 1.00 0.00 C ATOM 745 C GLY A 49 13.214 3.620 -2.852 1.00 0.00 C ATOM 746 O GLY A 49 14.274 3.988 -2.344 1.00 0.00 O ATOM 0 H GLY A 49 11.360 1.833 -4.636 1.00 0.00 H new ATOM 0 HA2 GLY A 49 13.177 1.538 -3.345 1.00 0.00 H new ATOM 0 HA3 GLY A 49 14.111 2.522 -4.455 1.00 0.00 H new ATOM 750 N LEU A 50 12.042 4.171 -2.557 1.00 0.00 N ATOM 751 CA LEU A 50 11.929 5.263 -1.596 1.00 0.00 C ATOM 752 C LEU A 50 10.962 4.902 -0.473 1.00 0.00 C ATOM 753 O LEU A 50 10.159 3.979 -0.604 1.00 0.00 O ATOM 754 CB LEU A 50 11.461 6.539 -2.296 1.00 0.00 C ATOM 755 CG LEU A 50 12.223 6.927 -3.563 1.00 0.00 C ATOM 756 CD1 LEU A 50 11.534 8.087 -4.266 1.00 0.00 C ATOM 757 CD2 LEU A 50 13.665 7.283 -3.231 1.00 0.00 C ATOM 0 H LEU A 50 11.156 3.880 -2.970 1.00 0.00 H new ATOM 0 HA LEU A 50 12.914 5.435 -1.162 1.00 0.00 H new ATOM 0 HB2 LEU A 50 10.407 6.424 -2.550 1.00 0.00 H new ATOM 0 HB3 LEU A 50 11.530 7.364 -1.587 1.00 0.00 H new ATOM 0 HG LEU A 50 12.228 6.071 -4.237 1.00 0.00 H new ATOM 0 HD11 LEU A 50 12.091 8.349 -5.166 1.00 0.00 H new ATOM 0 HD12 LEU A 50 10.519 7.796 -4.539 1.00 0.00 H new ATOM 0 HD13 LEU A 50 11.498 8.947 -3.598 1.00 0.00 H new ATOM 0 HD21 LEU A 50 14.192 7.557 -4.145 1.00 0.00 H new ATOM 0 HD22 LEU A 50 13.682 8.123 -2.537 1.00 0.00 H new ATOM 0 HD23 LEU A 50 14.155 6.424 -2.773 1.00 0.00 H new ATOM 769 N ARG A 51 11.047 5.637 0.632 1.00 0.00 N ATOM 770 CA ARG A 51 10.179 5.395 1.778 1.00 0.00 C ATOM 771 C ARG A 51 9.763 6.710 2.433 1.00 0.00 C ATOM 772 O ARG A 51 10.608 7.497 2.861 1.00 0.00 O ATOM 773 CB ARG A 51 10.886 4.506 2.801 1.00 0.00 C ATOM 774 CG ARG A 51 10.679 3.018 2.563 1.00 0.00 C ATOM 775 CD ARG A 51 11.002 2.203 3.804 1.00 0.00 C ATOM 776 NE ARG A 51 10.034 2.428 4.873 1.00 0.00 N ATOM 777 CZ ARG A 51 10.203 2.001 6.120 1.00 0.00 C ATOM 778 NH1 ARG A 51 11.298 1.331 6.453 1.00 0.00 N ATOM 779 NH2 ARG A 51 9.278 2.246 7.039 1.00 0.00 N ATOM 0 H ARG A 51 11.708 6.404 0.757 1.00 0.00 H new ATOM 0 HA ARG A 51 9.283 4.887 1.422 1.00 0.00 H new ATOM 0 HB2 ARG A 51 11.954 4.723 2.782 1.00 0.00 H new ATOM 0 HB3 ARG A 51 10.527 4.759 3.799 1.00 0.00 H new ATOM 0 HG2 ARG A 51 9.646 2.837 2.267 1.00 0.00 H new ATOM 0 HG3 ARG A 51 11.310 2.690 1.737 1.00 0.00 H new ATOM 0 HD2 ARG A 51 11.019 1.144 3.548 1.00 0.00 H new ATOM 0 HD3 ARG A 51 12.000 2.462 4.158 1.00 0.00 H new ATOM 0 HE ARG A 51 9.181 2.941 4.651 1.00 0.00 H new ATOM 0 HH11 ARG A 51 12.014 1.142 5.751 1.00 0.00 H new ATOM 0 HH12 ARG A 51 11.425 1.005 7.411 1.00 0.00 H new ATOM 0 HH21 ARG A 51 8.435 2.763 6.789 1.00 0.00 H new ATOM 0 HH22 ARG A 51 9.410 1.917 7.996 1.00 0.00 H new ATOM 793 N GLY A 52 8.457 6.942 2.508 1.00 0.00 N ATOM 794 CA GLY A 52 7.952 8.161 3.110 1.00 0.00 C ATOM 795 C GLY A 52 6.526 8.019 3.601 1.00 0.00 C ATOM 796 O GLY A 52 6.003 6.909 3.693 1.00 0.00 O ATOM 0 H GLY A 52 7.738 6.306 2.162 1.00 0.00 H new ATOM 0 HA2 GLY A 52 8.594 8.443 3.945 1.00 0.00 H new ATOM 0 HA3 GLY A 52 8.003 8.970 2.381 1.00 0.00 H new ATOM 800 N TRP A 53 5.896 9.145 3.919 1.00 0.00 N ATOM 801 CA TRP A 53 4.521 9.140 4.404 1.00 0.00 C ATOM 802 C TRP A 53 3.562 9.644 3.332 1.00 0.00 C ATOM 803 O TRP A 53 3.982 10.262 2.352 1.00 0.00 O ATOM 804 CB TRP A 53 4.401 10.003 5.662 1.00 0.00 C ATOM 805 CG TRP A 53 4.399 11.474 5.375 1.00 0.00 C ATOM 806 CD1 TRP A 53 5.480 12.252 5.075 1.00 0.00 C ATOM 807 CD2 TRP A 53 3.260 12.343 5.362 1.00 0.00 C ATOM 808 NE1 TRP A 53 5.083 13.552 4.876 1.00 0.00 N ATOM 809 CE2 TRP A 53 3.726 13.634 5.044 1.00 0.00 C ATOM 810 CE3 TRP A 53 1.894 12.155 5.584 1.00 0.00 C ATOM 811 CZ2 TRP A 53 2.873 14.730 4.949 1.00 0.00 C ATOM 812 CZ3 TRP A 53 1.048 13.244 5.487 1.00 0.00 C ATOM 813 CH2 TRP A 53 1.539 14.517 5.171 1.00 0.00 C ATOM 0 H TRP A 53 6.316 10.072 3.850 1.00 0.00 H new ATOM 0 HA TRP A 53 4.252 8.113 4.649 1.00 0.00 H new ATOM 0 HB2 TRP A 53 3.482 9.741 6.187 1.00 0.00 H new ATOM 0 HB3 TRP A 53 5.229 9.772 6.333 1.00 0.00 H new ATOM 0 HD1 TRP A 53 6.498 11.898 5.004 1.00 0.00 H new ATOM 0 HE1 TRP A 53 5.699 14.330 4.641 1.00 0.00 H new ATOM 0 HE3 TRP A 53 1.506 11.177 5.827 1.00 0.00 H new ATOM 0 HZ2 TRP A 53 3.250 15.713 4.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 53 -0.010 13.111 5.658 1.00 0.00 H new ATOM 0 HH2 TRP A 53 0.852 15.347 5.101 1.00 0.00 H new ATOM 824 N PHE A 54 2.275 9.377 3.524 1.00 0.00 N ATOM 825 CA PHE A 54 1.256 9.805 2.570 1.00 0.00 C ATOM 826 C PHE A 54 -0.143 9.509 3.101 1.00 0.00 C ATOM 827 O PHE A 54 -0.353 8.591 3.894 1.00 0.00 O ATOM 828 CB PHE A 54 1.462 9.106 1.225 1.00 0.00 C ATOM 829 CG PHE A 54 1.269 7.618 1.288 1.00 0.00 C ATOM 830 CD1 PHE A 54 0.020 7.077 1.551 1.00 0.00 C ATOM 831 CD2 PHE A 54 2.337 6.759 1.084 1.00 0.00 C ATOM 832 CE1 PHE A 54 -0.160 5.709 1.608 1.00 0.00 C ATOM 833 CE2 PHE A 54 2.163 5.389 1.139 1.00 0.00 C ATOM 834 CZ PHE A 54 0.913 4.864 1.402 1.00 0.00 C ATOM 0 H PHE A 54 1.912 8.867 4.330 1.00 0.00 H new ATOM 0 HA PHE A 54 1.352 10.882 2.431 1.00 0.00 H new ATOM 0 HB2 PHE A 54 0.767 9.524 0.497 1.00 0.00 H new ATOM 0 HB3 PHE A 54 2.468 9.319 0.864 1.00 0.00 H new ATOM 0 HD1 PHE A 54 -0.822 7.733 1.713 1.00 0.00 H new ATOM 0 HD2 PHE A 54 3.317 7.165 0.880 1.00 0.00 H new ATOM 0 HE1 PHE A 54 -1.138 5.300 1.813 1.00 0.00 H new ATOM 0 HE2 PHE A 54 3.003 4.730 0.977 1.00 0.00 H new ATOM 0 HZ PHE A 54 0.775 3.794 1.447 1.00 0.00 H new ATOM 844 N PRO A 55 -1.125 10.309 2.657 1.00 0.00 N ATOM 845 CA PRO A 55 -2.522 10.153 3.074 1.00 0.00 C ATOM 846 C PRO A 55 -3.160 8.890 2.507 1.00 0.00 C ATOM 847 O PRO A 55 -3.116 8.650 1.300 1.00 0.00 O ATOM 848 CB PRO A 55 -3.203 11.399 2.504 1.00 0.00 C ATOM 849 CG PRO A 55 -2.357 11.795 1.342 1.00 0.00 C ATOM 850 CD PRO A 55 -0.946 11.424 1.712 1.00 0.00 C ATOM 0 HA PRO A 55 -2.616 10.056 4.156 1.00 0.00 H new ATOM 0 HB2 PRO A 55 -4.226 11.184 2.194 1.00 0.00 H new ATOM 0 HB3 PRO A 55 -3.255 12.196 3.246 1.00 0.00 H new ATOM 0 HG2 PRO A 55 -2.672 11.278 0.436 1.00 0.00 H new ATOM 0 HG3 PRO A 55 -2.441 12.864 1.144 1.00 0.00 H new ATOM 0 HD2 PRO A 55 -0.367 11.122 0.839 1.00 0.00 H new ATOM 0 HD3 PRO A 55 -0.418 12.260 2.171 1.00 0.00 H new ATOM 858 N ALA A 56 -3.751 8.085 3.384 1.00 0.00 N ATOM 859 CA ALA A 56 -4.399 6.848 2.970 1.00 0.00 C ATOM 860 C ALA A 56 -5.577 7.129 2.044 1.00 0.00 C ATOM 861 O ALA A 56 -5.772 6.438 1.043 1.00 0.00 O ATOM 862 CB ALA A 56 -4.858 6.059 4.187 1.00 0.00 C ATOM 0 H ALA A 56 -3.794 8.268 4.386 1.00 0.00 H new ATOM 0 HA ALA A 56 -3.671 6.253 2.419 1.00 0.00 H new ATOM 0 HB1 ALA A 56 -5.340 5.137 3.862 1.00 0.00 H new ATOM 0 HB2 ALA A 56 -3.997 5.818 4.810 1.00 0.00 H new ATOM 0 HB3 ALA A 56 -5.566 6.656 4.762 1.00 0.00 H new ATOM 868 N LYS A 57 -6.361 8.146 2.383 1.00 0.00 N ATOM 869 CA LYS A 57 -7.522 8.521 1.583 1.00 0.00 C ATOM 870 C LYS A 57 -7.170 8.553 0.098 1.00 0.00 C ATOM 871 O LYS A 57 -8.005 8.251 -0.753 1.00 0.00 O ATOM 872 CB LYS A 57 -8.051 9.887 2.021 1.00 0.00 C ATOM 873 CG LYS A 57 -7.045 11.013 1.852 1.00 0.00 C ATOM 874 CD LYS A 57 -7.724 12.372 1.837 1.00 0.00 C ATOM 875 CE LYS A 57 -6.760 13.482 2.225 1.00 0.00 C ATOM 876 NZ LYS A 57 -6.332 13.371 3.647 1.00 0.00 N ATOM 0 H LYS A 57 -6.214 8.727 3.208 1.00 0.00 H new ATOM 0 HA LYS A 57 -8.298 7.772 1.740 1.00 0.00 H new ATOM 0 HB2 LYS A 57 -8.946 10.122 1.445 1.00 0.00 H new ATOM 0 HB3 LYS A 57 -8.350 9.833 3.068 1.00 0.00 H new ATOM 0 HG2 LYS A 57 -6.319 10.978 2.664 1.00 0.00 H new ATOM 0 HG3 LYS A 57 -6.492 10.872 0.923 1.00 0.00 H new ATOM 0 HD2 LYS A 57 -8.125 12.568 0.843 1.00 0.00 H new ATOM 0 HD3 LYS A 57 -8.569 12.365 2.526 1.00 0.00 H new ATOM 0 HE2 LYS A 57 -5.884 13.445 1.578 1.00 0.00 H new ATOM 0 HE3 LYS A 57 -7.235 14.449 2.063 1.00 0.00 H new ATOM 0 HZ1 LYS A 57 -5.999 14.297 3.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 57 -7.136 13.060 4.228 1.00 0.00 H new ATOM 0 HZ3 LYS A 57 -5.561 12.678 3.724 1.00 0.00 H new ATOM 890 N PHE A 58 -5.928 8.918 -0.203 1.00 0.00 N ATOM 891 CA PHE A 58 -5.467 8.989 -1.585 1.00 0.00 C ATOM 892 C PHE A 58 -5.365 7.595 -2.197 1.00 0.00 C ATOM 893 O PHE A 58 -5.630 7.404 -3.383 1.00 0.00 O ATOM 894 CB PHE A 58 -4.109 9.689 -1.656 1.00 0.00 C ATOM 895 CG PHE A 58 -4.210 11.177 -1.834 1.00 0.00 C ATOM 896 CD1 PHE A 58 -4.566 11.992 -0.772 1.00 0.00 C ATOM 897 CD2 PHE A 58 -3.951 11.761 -3.064 1.00 0.00 C ATOM 898 CE1 PHE A 58 -4.660 13.361 -0.933 1.00 0.00 C ATOM 899 CE2 PHE A 58 -4.042 13.130 -3.230 1.00 0.00 C ATOM 900 CZ PHE A 58 -4.399 13.931 -2.163 1.00 0.00 C ATOM 0 H PHE A 58 -5.223 9.169 0.491 1.00 0.00 H new ATOM 0 HA PHE A 58 -6.196 9.565 -2.156 1.00 0.00 H new ATOM 0 HB2 PHE A 58 -3.552 9.477 -0.743 1.00 0.00 H new ATOM 0 HB3 PHE A 58 -3.536 9.270 -2.483 1.00 0.00 H new ATOM 0 HD1 PHE A 58 -4.772 11.552 0.193 1.00 0.00 H new ATOM 0 HD2 PHE A 58 -3.675 11.139 -3.903 1.00 0.00 H new ATOM 0 HE1 PHE A 58 -4.938 13.985 -0.097 1.00 0.00 H new ATOM 0 HE2 PHE A 58 -3.834 13.573 -4.193 1.00 0.00 H new ATOM 0 HZ PHE A 58 -4.474 15.001 -2.291 1.00 0.00 H new ATOM 910 N VAL A 59 -4.980 6.622 -1.376 1.00 0.00 N ATOM 911 CA VAL A 59 -4.843 5.245 -1.835 1.00 0.00 C ATOM 912 C VAL A 59 -5.902 4.348 -1.203 1.00 0.00 C ATOM 913 O VAL A 59 -6.742 4.811 -0.432 1.00 0.00 O ATOM 914 CB VAL A 59 -3.448 4.679 -1.509 1.00 0.00 C ATOM 915 CG1 VAL A 59 -2.364 5.666 -1.919 1.00 0.00 C ATOM 916 CG2 VAL A 59 -3.342 4.344 -0.029 1.00 0.00 C ATOM 0 H VAL A 59 -4.758 6.762 -0.390 1.00 0.00 H new ATOM 0 HA VAL A 59 -4.978 5.258 -2.917 1.00 0.00 H new ATOM 0 HB VAL A 59 -3.305 3.760 -2.077 1.00 0.00 H new ATOM 0 HG11 VAL A 59 -1.385 5.250 -1.682 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -2.429 5.853 -2.991 1.00 0.00 H new ATOM 0 HG13 VAL A 59 -2.501 6.603 -1.378 1.00 0.00 H new ATOM 0 HG21 VAL A 59 -2.350 3.945 0.184 1.00 0.00 H new ATOM 0 HG22 VAL A 59 -3.505 5.246 0.561 1.00 0.00 H new ATOM 0 HG23 VAL A 59 -4.095 3.600 0.231 1.00 0.00 H new ATOM 926 N GLU A 60 -5.854 3.061 -1.535 1.00 0.00 N ATOM 927 CA GLU A 60 -6.811 2.099 -1.000 1.00 0.00 C ATOM 928 C GLU A 60 -6.140 0.753 -0.739 1.00 0.00 C ATOM 929 O GLU A 60 -5.278 0.318 -1.503 1.00 0.00 O ATOM 930 CB GLU A 60 -7.983 1.919 -1.967 1.00 0.00 C ATOM 931 CG GLU A 60 -8.994 0.881 -1.511 1.00 0.00 C ATOM 932 CD GLU A 60 -10.020 1.449 -0.549 1.00 0.00 C ATOM 933 OE1 GLU A 60 -10.419 2.618 -0.731 1.00 0.00 O ATOM 934 OE2 GLU A 60 -10.424 0.724 0.384 1.00 0.00 O ATOM 0 H GLU A 60 -5.164 2.661 -2.171 1.00 0.00 H new ATOM 0 HA GLU A 60 -7.188 2.487 -0.054 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -8.489 2.876 -2.093 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -7.596 1.632 -2.945 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.506 0.471 -2.382 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -8.470 0.055 -1.031 1.00 0.00 H new ATOM 941 N VAL A 61 -6.543 0.098 0.345 1.00 0.00 N ATOM 942 CA VAL A 61 -5.983 -1.199 0.707 1.00 0.00 C ATOM 943 C VAL A 61 -6.475 -2.292 -0.235 1.00 0.00 C ATOM 944 O VAL A 61 -7.562 -2.192 -0.806 1.00 0.00 O ATOM 945 CB VAL A 61 -6.345 -1.582 2.154 1.00 0.00 C ATOM 946 CG1 VAL A 61 -5.716 -2.915 2.527 1.00 0.00 C ATOM 947 CG2 VAL A 61 -5.909 -0.490 3.119 1.00 0.00 C ATOM 0 H VAL A 61 -7.255 0.444 0.988 1.00 0.00 H new ATOM 0 HA VAL A 61 -4.900 -1.111 0.622 1.00 0.00 H new ATOM 0 HB VAL A 61 -7.428 -1.686 2.223 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -5.983 -3.169 3.553 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -6.082 -3.691 1.854 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -4.632 -2.842 2.442 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -6.173 -0.777 4.137 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.830 -0.352 3.049 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -6.411 0.443 2.864 1.00 0.00 H new ATOM 957 N LEU A 62 -5.668 -3.336 -0.393 1.00 0.00 N ATOM 958 CA LEU A 62 -6.021 -4.449 -1.266 1.00 0.00 C ATOM 959 C LEU A 62 -5.694 -5.785 -0.605 1.00 0.00 C ATOM 960 O LEU A 62 -4.558 -6.025 -0.197 1.00 0.00 O ATOM 961 CB LEU A 62 -5.280 -4.334 -2.600 1.00 0.00 C ATOM 962 CG LEU A 62 -4.952 -2.914 -3.062 1.00 0.00 C ATOM 963 CD1 LEU A 62 -3.782 -2.927 -4.034 1.00 0.00 C ATOM 964 CD2 LEU A 62 -6.171 -2.266 -3.701 1.00 0.00 C ATOM 0 H LEU A 62 -4.766 -3.434 0.072 1.00 0.00 H new ATOM 0 HA LEU A 62 -7.095 -4.407 -1.449 1.00 0.00 H new ATOM 0 HB2 LEU A 62 -4.349 -4.895 -2.526 1.00 0.00 H new ATOM 0 HB3 LEU A 62 -5.882 -4.816 -3.370 1.00 0.00 H new ATOM 0 HG LEU A 62 -4.668 -2.325 -2.190 1.00 0.00 H new ATOM 0 HD11 LEU A 62 -3.562 -1.908 -4.353 1.00 0.00 H new ATOM 0 HD12 LEU A 62 -2.906 -3.351 -3.543 1.00 0.00 H new ATOM 0 HD13 LEU A 62 -4.038 -3.532 -4.904 1.00 0.00 H new ATOM 0 HD21 LEU A 62 -5.919 -1.256 -4.024 1.00 0.00 H new ATOM 0 HD22 LEU A 62 -6.486 -2.854 -4.563 1.00 0.00 H new ATOM 0 HD23 LEU A 62 -6.983 -2.223 -2.975 1.00 0.00 H new