USER MOD reduce.3.24.130724 H: found=0, std=0, add=583, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 584 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 52 THR OG1 : rot -72:sc= 0.251 USER MOD Set 1.2: A 66 ASN :FLIP amide:sc= -1.02 F(o=-2.2!,f=-0.77) USER MOD Set 2.1: A 24 SER OG : rot 135:sc= -0.0666 USER MOD Set 2.2: A 35 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 2.3: A 56 ASN :FLIP amide:sc= 0.158 F(o=-3.2!,f=0.091) USER MOD Single : A 17 SER OG : rot -95:sc= -0.484 USER MOD Single : A 18 GLN : amide:sc= 0.217 K(o=0.22,f=-0.71) USER MOD Single : A 26 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 SER OG : rot 170:sc= -4.01! USER MOD Single : A 29 LYS NZ :NH3+ -160:sc= 0.956 (180deg=-0.635!) USER MOD Single : A 45 SER OG : rot 50:sc= 0.313 USER MOD Single : A 48 THR OG1 : rot 126:sc= 1.34 USER MOD Single : A 54 SER OG : rot -150:sc= -0.0459 USER MOD Single : A 60 LYS NZ :NH3+ -179:sc= 0 (180deg=-0.0022) USER MOD Single : A 62 GLN :FLIP amide:sc= -2.93! C(o=-5.8!,f=-2.9!) USER MOD Single : A 64 GLN : amide:sc= -0.267 X(o=-0.27,f=-0.71) USER MOD Single : A 70 THR OG1 : rot 180:sc= -0.053 USER MOD Single : A 73 SER OG : rot 180:sc= -1.09 USER MOD Single : A 75 GLN : amide:sc= 0.0426 K(o=0.043,f=-1.4) USER MOD Single : A 76 GLN :FLIP amide:sc= 0 F(o=-0.7,f=0) USER MOD Single : A 82 THR OG1 : rot -13:sc= 0.962 USER MOD Single : A 84 GLN :FLIP amide:sc= -0.329 F(o=-1.7!,f=-0.33) USER MOD ----------------------------------------------------------------- ATOM 89 N ARG A 6 -8.374 -9.622 0.670 1.00 0.00 N ATOM 90 CA ARG A 6 -8.400 -8.195 0.746 1.00 0.00 C ATOM 91 C ARG A 6 -7.732 -7.932 2.053 1.00 0.00 C ATOM 92 O ARG A 6 -7.484 -8.881 2.812 1.00 0.00 O ATOM 93 CB ARG A 6 -9.772 -7.534 0.720 1.00 0.00 C ATOM 94 CG ARG A 6 -10.690 -7.997 -0.379 1.00 0.00 C ATOM 95 CD ARG A 6 -11.733 -6.933 -0.679 1.00 0.00 C ATOM 96 NE ARG A 6 -12.546 -6.601 0.495 1.00 0.00 N ATOM 97 CZ ARG A 6 -13.134 -5.415 0.695 1.00 0.00 C ATOM 98 NH1 ARG A 6 -13.024 -4.451 -0.211 1.00 0.00 N ATOM 99 NH2 ARG A 6 -13.852 -5.205 1.792 1.00 0.00 N ATOM 0 HA ARG A 6 -7.924 -7.770 -0.137 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -10.261 -7.712 1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -9.636 -6.457 0.627 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -10.112 -8.213 -1.278 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -11.181 -8.925 -0.085 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -11.236 -6.032 -1.040 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -12.383 -7.282 -1.481 1.00 0.00 H new ATOM 0 HE ARG A 6 -12.672 -7.321 1.206 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -12.489 -4.612 -1.065 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -13.474 -3.549 -0.053 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -13.956 -5.948 2.483 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -14.300 -4.301 1.943 1.00 0.00 H new ATOM 113 N LEU A 7 -7.329 -6.728 2.299 1.00 0.00 N ATOM 114 CA LEU A 7 -6.488 -6.530 3.428 1.00 0.00 C ATOM 115 C LEU A 7 -6.652 -5.166 4.060 1.00 0.00 C ATOM 116 O LEU A 7 -7.402 -4.320 3.573 1.00 0.00 O ATOM 117 CB LEU A 7 -5.019 -6.769 3.097 1.00 0.00 C ATOM 118 CG LEU A 7 -4.662 -6.852 1.622 1.00 0.00 C ATOM 119 CD1 LEU A 7 -5.023 -8.191 1.026 1.00 0.00 C ATOM 120 CD2 LEU A 7 -5.232 -5.661 0.845 1.00 0.00 C ATOM 0 H LEU A 7 -7.559 -5.896 1.755 1.00 0.00 H new ATOM 0 HA LEU A 7 -6.811 -7.274 4.156 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -4.433 -5.967 3.545 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -4.708 -7.697 3.576 1.00 0.00 H new ATOM 0 HG LEU A 7 -3.578 -6.781 1.534 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -4.750 -8.205 -0.029 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -4.484 -8.980 1.551 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -6.096 -8.356 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -4.960 -5.749 -0.207 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -6.318 -5.651 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -4.824 -4.734 1.249 1.00 0.00 H new ATOM 132 N PHE A 8 -5.922 -4.965 5.139 1.00 0.00 N ATOM 133 CA PHE A 8 -5.957 -3.695 5.867 1.00 0.00 C ATOM 134 C PHE A 8 -4.531 -3.179 6.018 1.00 0.00 C ATOM 135 O PHE A 8 -3.843 -3.505 6.985 1.00 0.00 O ATOM 136 CB PHE A 8 -6.594 -3.865 7.261 1.00 0.00 C ATOM 137 CG PHE A 8 -7.718 -4.874 7.340 1.00 0.00 C ATOM 138 CD1 PHE A 8 -8.720 -4.917 6.383 1.00 0.00 C ATOM 139 CD2 PHE A 8 -7.767 -5.779 8.387 1.00 0.00 C ATOM 140 CE1 PHE A 8 -9.745 -5.842 6.469 1.00 0.00 C ATOM 141 CE2 PHE A 8 -8.788 -6.706 8.479 1.00 0.00 C ATOM 142 CZ PHE A 8 -9.777 -6.738 7.518 1.00 0.00 C ATOM 0 H PHE A 8 -5.293 -5.662 5.538 1.00 0.00 H new ATOM 0 HA PHE A 8 -6.564 -2.985 5.305 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -5.815 -4.158 7.965 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -6.973 -2.897 7.589 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -8.700 -4.219 5.559 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -6.996 -5.760 9.143 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -10.519 -5.863 5.716 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -8.811 -7.405 9.302 1.00 0.00 H new ATOM 0 HZ PHE A 8 -10.575 -7.463 7.586 1.00 0.00 H new ATOM 152 N ALA A 9 -4.066 -2.401 5.058 1.00 0.00 N ATOM 153 CA ALA A 9 -2.652 -2.057 5.048 1.00 0.00 C ATOM 154 C ALA A 9 -2.364 -0.746 5.760 1.00 0.00 C ATOM 155 O ALA A 9 -3.058 0.256 5.562 1.00 0.00 O ATOM 156 CB ALA A 9 -2.120 -2.007 3.630 1.00 0.00 C ATOM 0 H ALA A 9 -4.621 -2.006 4.299 1.00 0.00 H new ATOM 0 HA ALA A 9 -2.137 -2.845 5.598 1.00 0.00 H new ATOM 0 HB1 ALA A 9 -1.061 -1.748 3.647 1.00 0.00 H new ATOM 0 HB2 ALA A 9 -2.247 -2.982 3.159 1.00 0.00 H new ATOM 0 HB3 ALA A 9 -2.668 -1.255 3.062 1.00 0.00 H new ATOM 162 N ILE A 10 -1.331 -0.774 6.592 1.00 0.00 N ATOM 163 CA ILE A 10 -0.847 0.428 7.250 1.00 0.00 C ATOM 164 C ILE A 10 0.325 0.982 6.453 1.00 0.00 C ATOM 165 O ILE A 10 1.389 0.369 6.403 1.00 0.00 O ATOM 166 CB ILE A 10 -0.384 0.168 8.709 1.00 0.00 C ATOM 167 CG1 ILE A 10 -1.522 -0.398 9.571 1.00 0.00 C ATOM 168 CG2 ILE A 10 0.156 1.450 9.329 1.00 0.00 C ATOM 169 CD1 ILE A 10 -1.765 -1.882 9.381 1.00 0.00 C ATOM 0 H ILE A 10 -0.812 -1.620 6.826 1.00 0.00 H new ATOM 0 HA ILE A 10 -1.674 1.137 7.291 1.00 0.00 H new ATOM 0 HB ILE A 10 0.412 -0.576 8.676 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -1.296 -0.209 10.621 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -2.440 0.142 9.341 1.00 0.00 H new ATOM 0 HG21 ILE A 10 0.477 1.252 10.352 1.00 0.00 H new ATOM 0 HG22 ILE A 10 1.004 1.807 8.745 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -0.626 2.209 9.334 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -2.584 -2.202 10.025 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -2.024 -2.078 8.341 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -0.862 -2.435 9.640 1.00 0.00 H new ATOM 181 N LEU A 11 0.131 2.129 5.834 1.00 0.00 N ATOM 182 CA LEU A 11 1.160 2.663 4.977 1.00 0.00 C ATOM 183 C LEU A 11 2.048 3.593 5.772 1.00 0.00 C ATOM 184 O LEU A 11 1.565 4.460 6.500 1.00 0.00 O ATOM 185 CB LEU A 11 0.542 3.399 3.792 1.00 0.00 C ATOM 186 CG LEU A 11 -0.333 2.543 2.880 1.00 0.00 C ATOM 187 CD1 LEU A 11 -0.791 3.354 1.683 1.00 0.00 C ATOM 188 CD2 LEU A 11 0.423 1.305 2.427 1.00 0.00 C ATOM 0 H LEU A 11 -0.713 2.697 5.908 1.00 0.00 H new ATOM 0 HA LEU A 11 1.761 1.841 4.588 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -0.057 4.227 4.171 1.00 0.00 H new ATOM 0 HB3 LEU A 11 1.345 3.833 3.196 1.00 0.00 H new ATOM 0 HG LEU A 11 -1.211 2.222 3.440 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -1.414 2.733 1.040 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -1.366 4.214 2.025 1.00 0.00 H new ATOM 0 HD13 LEU A 11 0.078 3.699 1.123 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -0.216 0.706 1.778 1.00 0.00 H new ATOM 0 HD22 LEU A 11 1.317 1.604 1.881 1.00 0.00 H new ATOM 0 HD23 LEU A 11 0.710 0.715 3.298 1.00 0.00 H new ATOM 200 N ARG A 12 3.341 3.397 5.643 1.00 0.00 N ATOM 201 CA ARG A 12 4.279 4.215 6.406 1.00 0.00 C ATOM 202 C ARG A 12 5.475 4.646 5.548 1.00 0.00 C ATOM 203 O ARG A 12 6.154 3.803 4.957 1.00 0.00 O ATOM 204 CB ARG A 12 4.762 3.411 7.624 1.00 0.00 C ATOM 205 CG ARG A 12 5.619 4.195 8.608 1.00 0.00 C ATOM 206 CD ARG A 12 4.815 5.247 9.355 1.00 0.00 C ATOM 207 NE ARG A 12 3.748 4.675 10.180 1.00 0.00 N ATOM 208 CZ ARG A 12 3.403 5.152 11.377 1.00 0.00 C ATOM 209 NH1 ARG A 12 4.063 6.174 11.907 1.00 0.00 N ATOM 210 NH2 ARG A 12 2.389 4.619 12.045 1.00 0.00 N ATOM 0 H ARG A 12 3.767 2.698 5.035 1.00 0.00 H new ATOM 0 HA ARG A 12 3.769 5.121 6.733 1.00 0.00 H new ATOM 0 HB2 ARG A 12 3.892 3.021 8.152 1.00 0.00 H new ATOM 0 HB3 ARG A 12 5.333 2.552 7.271 1.00 0.00 H new ATOM 0 HG2 ARG A 12 6.069 3.507 9.324 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.436 4.677 8.072 1.00 0.00 H new ATOM 0 HD2 ARG A 12 5.486 5.826 9.989 1.00 0.00 H new ATOM 0 HD3 ARG A 12 4.378 5.940 8.636 1.00 0.00 H new ATOM 0 HE ARG A 12 3.241 3.867 9.819 1.00 0.00 H new ATOM 0 HH11 ARG A 12 4.839 6.599 11.399 1.00 0.00 H new ATOM 0 HH12 ARG A 12 3.795 6.535 12.823 1.00 0.00 H new ATOM 0 HH21 ARG A 12 1.868 3.839 11.644 1.00 0.00 H new ATOM 0 HH22 ARG A 12 2.130 4.989 12.960 1.00 0.00 H new ATOM 224 N LEU A 13 5.698 5.968 5.459 1.00 0.00 N ATOM 225 CA LEU A 13 6.919 6.492 4.899 1.00 0.00 C ATOM 226 C LEU A 13 8.076 5.866 5.633 1.00 0.00 C ATOM 227 O LEU A 13 8.018 5.627 6.840 1.00 0.00 O ATOM 228 CB LEU A 13 7.030 8.016 5.086 1.00 0.00 C ATOM 229 CG LEU A 13 6.463 8.946 3.996 1.00 0.00 C ATOM 230 CD1 LEU A 13 7.273 8.865 2.717 1.00 0.00 C ATOM 231 CD2 LEU A 13 4.999 8.674 3.711 1.00 0.00 C ATOM 0 H LEU A 13 5.038 6.680 5.772 1.00 0.00 H new ATOM 0 HA LEU A 13 6.926 6.266 3.833 1.00 0.00 H new ATOM 0 HB2 LEU A 13 6.536 8.269 6.024 1.00 0.00 H new ATOM 0 HB3 LEU A 13 8.086 8.257 5.207 1.00 0.00 H new ATOM 0 HG LEU A 13 6.540 9.960 4.389 1.00 0.00 H new ATOM 0 HD11 LEU A 13 6.844 9.534 1.971 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.303 9.160 2.919 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.256 7.843 2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 13 4.647 9.355 2.936 1.00 0.00 H new ATOM 0 HD22 LEU A 13 4.879 7.645 3.372 1.00 0.00 H new ATOM 0 HD23 LEU A 13 4.417 8.826 4.620 1.00 0.00 H new ATOM 243 N ALA A 14 9.105 5.627 4.893 1.00 0.00 N ATOM 244 CA ALA A 14 10.319 5.018 5.427 1.00 0.00 C ATOM 245 C ALA A 14 10.901 5.853 6.568 1.00 0.00 C ATOM 246 O ALA A 14 11.509 5.317 7.492 1.00 0.00 O ATOM 247 CB ALA A 14 11.351 4.835 4.326 1.00 0.00 C ATOM 0 H ALA A 14 9.148 5.841 3.897 1.00 0.00 H new ATOM 0 HA ALA A 14 10.055 4.039 5.826 1.00 0.00 H new ATOM 0 HB1 ALA A 14 12.250 4.380 4.742 1.00 0.00 H new ATOM 0 HB2 ALA A 14 10.943 4.189 3.549 1.00 0.00 H new ATOM 0 HB3 ALA A 14 11.601 5.805 3.897 1.00 0.00 H new ATOM 253 N ASP A 15 10.688 7.165 6.506 1.00 0.00 N ATOM 254 CA ASP A 15 11.192 8.074 7.531 1.00 0.00 C ATOM 255 C ASP A 15 10.313 8.058 8.781 1.00 0.00 C ATOM 256 O ASP A 15 10.706 8.571 9.828 1.00 0.00 O ATOM 257 CB ASP A 15 11.287 9.504 6.989 1.00 0.00 C ATOM 258 CG ASP A 15 9.948 10.058 6.543 1.00 0.00 C ATOM 259 OD1 ASP A 15 9.085 10.321 7.409 1.00 0.00 O ATOM 260 OD2 ASP A 15 9.749 10.228 5.323 1.00 0.00 O ATOM 0 H ASP A 15 10.169 7.622 5.756 1.00 0.00 H new ATOM 0 HA ASP A 15 12.187 7.726 7.807 1.00 0.00 H new ATOM 0 HB2 ASP A 15 11.704 10.152 7.760 1.00 0.00 H new ATOM 0 HB3 ASP A 15 11.980 9.523 6.148 1.00 0.00 H new ATOM 265 N GLY A 16 9.127 7.471 8.675 1.00 0.00 N ATOM 266 CA GLY A 16 8.246 7.399 9.824 1.00 0.00 C ATOM 267 C GLY A 16 6.951 8.166 9.632 1.00 0.00 C ATOM 268 O GLY A 16 6.024 8.012 10.428 1.00 0.00 O ATOM 0 H GLY A 16 8.762 7.047 7.822 1.00 0.00 H new ATOM 0 HA2 GLY A 16 8.015 6.354 10.032 1.00 0.00 H new ATOM 0 HA3 GLY A 16 8.766 7.790 10.698 1.00 0.00 H new ATOM 272 N SER A 17 6.872 8.986 8.585 1.00 0.00 N ATOM 273 CA SER A 17 5.625 9.689 8.285 1.00 0.00 C ATOM 274 C SER A 17 4.671 8.766 7.518 1.00 0.00 C ATOM 275 O SER A 17 4.874 7.557 7.502 1.00 0.00 O ATOM 276 CB SER A 17 5.911 10.984 7.521 1.00 0.00 C ATOM 277 OG SER A 17 6.723 10.756 6.386 1.00 0.00 O ATOM 0 H SER A 17 7.640 9.178 7.942 1.00 0.00 H new ATOM 0 HA SER A 17 5.135 9.967 9.218 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.970 11.438 7.209 1.00 0.00 H new ATOM 0 HB3 SER A 17 6.404 11.696 8.183 1.00 0.00 H new ATOM 0 HG SER A 17 7.662 10.914 6.618 1.00 0.00 H new ATOM 283 N GLN A 18 3.631 9.305 6.892 1.00 0.00 N ATOM 284 CA GLN A 18 2.622 8.438 6.289 1.00 0.00 C ATOM 285 C GLN A 18 2.288 8.775 4.862 1.00 0.00 C ATOM 286 O GLN A 18 2.210 9.943 4.494 1.00 0.00 O ATOM 287 CB GLN A 18 1.311 8.547 7.017 1.00 0.00 C ATOM 288 CG GLN A 18 1.091 7.487 8.074 1.00 0.00 C ATOM 289 CD GLN A 18 1.472 7.972 9.459 1.00 0.00 C ATOM 290 OE1 GLN A 18 2.621 7.856 9.877 1.00 0.00 O ATOM 291 NE2 GLN A 18 0.506 8.522 10.178 1.00 0.00 N ATOM 0 H GLN A 18 3.465 10.306 6.789 1.00 0.00 H new ATOM 0 HA GLN A 18 3.071 7.447 6.347 1.00 0.00 H new ATOM 0 HB2 GLN A 18 1.251 9.529 7.487 1.00 0.00 H new ATOM 0 HB3 GLN A 18 0.500 8.491 6.290 1.00 0.00 H new ATOM 0 HG2 GLN A 18 0.043 7.186 8.072 1.00 0.00 H new ATOM 0 HG3 GLN A 18 1.678 6.602 7.827 1.00 0.00 H new ATOM 0 HE21 GLN A 18 -0.435 8.599 9.793 1.00 0.00 H new ATOM 0 HE22 GLN A 18 0.703 8.869 11.117 1.00 0.00 H new ATOM 300 N PRO A 19 2.078 7.737 4.038 1.00 0.00 N ATOM 301 CA PRO A 19 1.239 7.858 2.879 1.00 0.00 C ATOM 302 C PRO A 19 -0.179 7.784 3.394 1.00 0.00 C ATOM 303 O PRO A 19 -0.664 6.718 3.770 1.00 0.00 O ATOM 304 CB PRO A 19 1.589 6.640 2.011 1.00 0.00 C ATOM 305 CG PRO A 19 2.670 5.912 2.745 1.00 0.00 C ATOM 306 CD PRO A 19 2.630 6.392 4.169 1.00 0.00 C ATOM 0 HA PRO A 19 1.364 8.774 2.302 1.00 0.00 H new ATOM 0 HB2 PRO A 19 0.718 6.001 1.864 1.00 0.00 H new ATOM 0 HB3 PRO A 19 1.928 6.949 1.022 1.00 0.00 H new ATOM 0 HG2 PRO A 19 2.512 4.835 2.696 1.00 0.00 H new ATOM 0 HG3 PRO A 19 3.643 6.112 2.297 1.00 0.00 H new ATOM 0 HD2 PRO A 19 2.003 5.756 4.793 1.00 0.00 H new ATOM 0 HD3 PRO A 19 3.622 6.403 4.621 1.00 0.00 H new ATOM 314 N PRO A 20 -0.836 8.924 3.461 1.00 0.00 N ATOM 315 CA PRO A 20 -2.037 9.103 4.223 1.00 0.00 C ATOM 316 C PRO A 20 -3.276 9.141 3.329 1.00 0.00 C ATOM 317 O PRO A 20 -3.214 8.687 2.193 1.00 0.00 O ATOM 318 CB PRO A 20 -1.685 10.442 4.854 1.00 0.00 C ATOM 319 CG PRO A 20 -1.101 11.215 3.725 1.00 0.00 C ATOM 320 CD PRO A 20 -0.455 10.184 2.829 1.00 0.00 C ATOM 0 HA PRO A 20 -2.298 8.316 4.931 1.00 0.00 H new ATOM 0 HB2 PRO A 20 -2.565 10.936 5.265 1.00 0.00 H new ATOM 0 HB3 PRO A 20 -0.973 10.326 5.671 1.00 0.00 H new ATOM 0 HG2 PRO A 20 -1.870 11.774 3.191 1.00 0.00 H new ATOM 0 HG3 PRO A 20 -0.370 11.940 4.081 1.00 0.00 H new ATOM 0 HD2 PRO A 20 -0.823 10.251 1.805 1.00 0.00 H new ATOM 0 HD3 PRO A 20 0.627 10.305 2.788 1.00 0.00 H new ATOM 328 N PHE A 21 -4.388 9.661 3.838 1.00 0.00 N ATOM 329 CA PHE A 21 -5.680 9.551 3.150 1.00 0.00 C ATOM 330 C PHE A 21 -5.596 9.951 1.671 1.00 0.00 C ATOM 331 O PHE A 21 -5.296 11.096 1.332 1.00 0.00 O ATOM 332 CB PHE A 21 -6.733 10.361 3.904 1.00 0.00 C ATOM 333 CG PHE A 21 -8.050 10.527 3.199 1.00 0.00 C ATOM 334 CD1 PHE A 21 -8.257 11.580 2.323 1.00 0.00 C ATOM 335 CD2 PHE A 21 -9.085 9.640 3.430 1.00 0.00 C ATOM 336 CE1 PHE A 21 -9.469 11.741 1.686 1.00 0.00 C ATOM 337 CE2 PHE A 21 -10.300 9.793 2.797 1.00 0.00 C ATOM 338 CZ PHE A 21 -10.492 10.846 1.923 1.00 0.00 C ATOM 0 H PHE A 21 -4.426 10.164 4.725 1.00 0.00 H new ATOM 0 HA PHE A 21 -5.977 8.502 3.152 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -6.914 9.882 4.866 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -6.325 11.350 4.112 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -7.459 12.284 2.137 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -8.940 8.817 4.115 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -9.617 12.565 1.004 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -11.100 9.092 2.984 1.00 0.00 H new ATOM 0 HZ PHE A 21 -11.443 10.968 1.425 1.00 0.00 H new ATOM 348 N GLY A 22 -5.829 8.966 0.802 1.00 0.00 N ATOM 349 CA GLY A 22 -5.787 9.192 -0.614 1.00 0.00 C ATOM 350 C GLY A 22 -4.676 8.408 -1.245 1.00 0.00 C ATOM 351 O GLY A 22 -4.686 8.182 -2.453 1.00 0.00 O ATOM 0 H GLY A 22 -6.048 8.007 1.071 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -6.739 8.906 -1.061 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -5.647 10.254 -0.813 1.00 0.00 H new ATOM 355 N ALA A 23 -3.727 7.992 -0.407 1.00 0.00 N ATOM 356 CA ALA A 23 -2.570 7.233 -0.851 1.00 0.00 C ATOM 357 C ALA A 23 -2.992 6.018 -1.644 1.00 0.00 C ATOM 358 O ALA A 23 -3.396 4.995 -1.090 1.00 0.00 O ATOM 359 CB ALA A 23 -1.706 6.827 0.324 1.00 0.00 C ATOM 0 H ALA A 23 -3.743 8.174 0.597 1.00 0.00 H new ATOM 0 HA ALA A 23 -1.979 7.877 -1.503 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -0.847 6.260 -0.035 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -1.360 7.719 0.846 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -2.288 6.209 1.008 1.00 0.00 H new ATOM 365 N SER A 24 -2.972 6.209 -2.942 1.00 0.00 N ATOM 366 CA SER A 24 -3.241 5.165 -3.903 1.00 0.00 C ATOM 367 C SER A 24 -2.098 4.176 -3.988 1.00 0.00 C ATOM 368 O SER A 24 -1.193 4.359 -4.793 1.00 0.00 O ATOM 369 CB SER A 24 -3.441 5.803 -5.279 1.00 0.00 C ATOM 370 OG SER A 24 -4.811 6.044 -5.556 1.00 0.00 O ATOM 0 H SER A 24 -2.764 7.112 -3.368 1.00 0.00 H new ATOM 0 HA SER A 24 -4.134 4.629 -3.583 1.00 0.00 H new ATOM 0 HB2 SER A 24 -2.890 6.742 -5.327 1.00 0.00 H new ATOM 0 HB3 SER A 24 -3.025 5.150 -6.046 1.00 0.00 H new ATOM 0 HG SER A 24 -4.916 6.943 -5.931 1.00 0.00 H new ATOM 376 N VAL A 25 -2.134 3.149 -3.159 1.00 0.00 N ATOM 377 CA VAL A 25 -1.211 2.049 -3.332 1.00 0.00 C ATOM 378 C VAL A 25 -1.634 1.209 -4.509 1.00 0.00 C ATOM 379 O VAL A 25 -2.407 0.257 -4.367 1.00 0.00 O ATOM 380 CB VAL A 25 -1.115 1.130 -2.110 1.00 0.00 C ATOM 381 CG1 VAL A 25 -0.072 1.647 -1.138 1.00 0.00 C ATOM 382 CG2 VAL A 25 -2.454 1.004 -1.407 1.00 0.00 C ATOM 0 H VAL A 25 -2.780 3.056 -2.375 1.00 0.00 H new ATOM 0 HA VAL A 25 -0.232 2.503 -3.488 1.00 0.00 H new ATOM 0 HB VAL A 25 -0.819 0.142 -2.463 1.00 0.00 H new ATOM 0 HG11 VAL A 25 -0.017 0.982 -0.276 1.00 0.00 H new ATOM 0 HG12 VAL A 25 0.899 1.683 -1.631 1.00 0.00 H new ATOM 0 HG13 VAL A 25 -0.348 2.648 -0.807 1.00 0.00 H new ATOM 0 HG21 VAL A 25 -2.352 0.345 -0.545 1.00 0.00 H new ATOM 0 HG22 VAL A 25 -2.785 1.988 -1.075 1.00 0.00 H new ATOM 0 HG23 VAL A 25 -3.189 0.588 -2.096 1.00 0.00 H new ATOM 392 N THR A 26 -1.148 1.572 -5.672 1.00 0.00 N ATOM 393 CA THR A 26 -1.478 0.834 -6.857 1.00 0.00 C ATOM 394 C THR A 26 -0.281 0.935 -7.754 1.00 0.00 C ATOM 395 O THR A 26 0.378 1.960 -7.742 1.00 0.00 O ATOM 396 CB THR A 26 -2.732 1.368 -7.580 1.00 0.00 C ATOM 397 OG1 THR A 26 -2.422 2.538 -8.356 1.00 0.00 O ATOM 398 CG2 THR A 26 -3.864 1.699 -6.615 1.00 0.00 C ATOM 0 H THR A 26 -0.528 2.368 -5.818 1.00 0.00 H new ATOM 0 HA THR A 26 -1.717 -0.195 -6.590 1.00 0.00 H new ATOM 0 HB THR A 26 -3.066 0.566 -8.238 1.00 0.00 H new ATOM 0 HG1 THR A 26 -3.232 2.856 -8.806 1.00 0.00 H new ATOM 0 HG21 THR A 26 -4.722 2.071 -7.175 1.00 0.00 H new ATOM 0 HG22 THR A 26 -4.149 0.801 -6.067 1.00 0.00 H new ATOM 0 HG23 THR A 26 -3.531 2.463 -5.912 1.00 0.00 H new ATOM 406 N SER A 27 0.052 -0.095 -8.496 1.00 0.00 N ATOM 407 CA SER A 27 1.274 0.022 -9.276 1.00 0.00 C ATOM 408 C SER A 27 1.064 1.005 -10.429 1.00 0.00 C ATOM 409 O SER A 27 -0.035 1.526 -10.590 1.00 0.00 O ATOM 410 CB SER A 27 1.753 -1.332 -9.763 1.00 0.00 C ATOM 411 OG SER A 27 0.839 -1.912 -10.667 1.00 0.00 O ATOM 0 H SER A 27 -0.463 -0.972 -8.580 1.00 0.00 H new ATOM 0 HA SER A 27 2.062 0.416 -8.634 1.00 0.00 H new ATOM 0 HB2 SER A 27 2.724 -1.223 -10.246 1.00 0.00 H new ATOM 0 HB3 SER A 27 1.894 -1.997 -8.911 1.00 0.00 H new ATOM 0 HG SER A 27 1.246 -2.700 -11.083 1.00 0.00 H new ATOM 417 N GLU A 28 2.100 1.255 -11.224 1.00 0.00 N ATOM 418 CA GLU A 28 2.041 2.317 -12.239 1.00 0.00 C ATOM 419 C GLU A 28 0.868 2.115 -13.197 1.00 0.00 C ATOM 420 O GLU A 28 0.329 3.074 -13.744 1.00 0.00 O ATOM 421 CB GLU A 28 3.335 2.386 -13.057 1.00 0.00 C ATOM 422 CG GLU A 28 4.606 2.173 -12.256 1.00 0.00 C ATOM 423 CD GLU A 28 4.887 0.708 -12.017 1.00 0.00 C ATOM 424 OE1 GLU A 28 5.282 0.013 -12.975 1.00 0.00 O ATOM 425 OE2 GLU A 28 4.681 0.236 -10.882 1.00 0.00 O ATOM 0 H GLU A 28 2.984 0.747 -11.191 1.00 0.00 H new ATOM 0 HA GLU A 28 1.906 3.252 -11.696 1.00 0.00 H new ATOM 0 HB2 GLU A 28 3.290 1.636 -13.846 1.00 0.00 H new ATOM 0 HB3 GLU A 28 3.388 3.359 -13.545 1.00 0.00 H new ATOM 0 HG2 GLU A 28 5.447 2.622 -12.785 1.00 0.00 H new ATOM 0 HG3 GLU A 28 4.521 2.687 -11.298 1.00 0.00 H new ATOM 432 N LYS A 29 0.480 0.865 -13.393 1.00 0.00 N ATOM 433 CA LYS A 29 -0.593 0.544 -14.324 1.00 0.00 C ATOM 434 C LYS A 29 -1.959 0.667 -13.643 1.00 0.00 C ATOM 435 O LYS A 29 -2.999 0.699 -14.301 1.00 0.00 O ATOM 436 CB LYS A 29 -0.404 -0.870 -14.893 1.00 0.00 C ATOM 437 CG LYS A 29 0.957 -1.099 -15.546 1.00 0.00 C ATOM 438 CD LYS A 29 2.018 -1.504 -14.527 1.00 0.00 C ATOM 439 CE LYS A 29 3.401 -1.608 -15.156 1.00 0.00 C ATOM 440 NZ LYS A 29 4.025 -0.275 -15.375 1.00 0.00 N ATOM 0 H LYS A 29 0.889 0.058 -12.922 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.556 1.258 -15.146 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -0.537 -1.595 -14.090 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -1.185 -1.062 -15.628 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.869 -1.876 -16.306 1.00 0.00 H new ATOM 0 HG3 LYS A 29 1.272 -0.189 -16.056 1.00 0.00 H new ATOM 0 HD2 LYS A 29 2.041 -0.774 -13.718 1.00 0.00 H new ATOM 0 HD3 LYS A 29 1.748 -2.462 -14.084 1.00 0.00 H new ATOM 0 HE2 LYS A 29 4.046 -2.207 -14.513 1.00 0.00 H new ATOM 0 HE3 LYS A 29 3.326 -2.132 -16.109 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 4.778 -0.357 -16.087 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 3.304 0.395 -15.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 4.430 0.070 -14.481 1.00 0.00 H new ATOM 454 N GLY A 30 -1.944 0.714 -12.316 1.00 0.00 N ATOM 455 CA GLY A 30 -3.162 0.891 -11.570 1.00 0.00 C ATOM 456 C GLY A 30 -3.571 -0.412 -10.987 1.00 0.00 C ATOM 457 O GLY A 30 -4.688 -0.583 -10.491 1.00 0.00 O ATOM 0 H GLY A 30 -1.102 0.632 -11.747 1.00 0.00 H new ATOM 0 HA2 GLY A 30 -3.015 1.627 -10.779 1.00 0.00 H new ATOM 0 HA3 GLY A 30 -3.948 1.275 -12.220 1.00 0.00 H new ATOM 461 N ARG A 31 -2.650 -1.350 -11.089 1.00 0.00 N ATOM 462 CA ARG A 31 -2.780 -2.591 -10.390 1.00 0.00 C ATOM 463 C ARG A 31 -2.750 -2.332 -8.899 1.00 0.00 C ATOM 464 O ARG A 31 -2.641 -1.193 -8.479 1.00 0.00 O ATOM 465 CB ARG A 31 -1.624 -3.518 -10.730 1.00 0.00 C ATOM 466 CG ARG A 31 -1.687 -4.163 -12.097 1.00 0.00 C ATOM 467 CD ARG A 31 -0.497 -5.084 -12.292 1.00 0.00 C ATOM 468 NE ARG A 31 -0.559 -5.827 -13.544 1.00 0.00 N ATOM 469 CZ ARG A 31 0.186 -6.903 -13.797 1.00 0.00 C ATOM 470 NH1 ARG A 31 1.029 -7.361 -12.875 1.00 0.00 N ATOM 471 NH2 ARG A 31 0.087 -7.525 -14.965 1.00 0.00 N ATOM 0 H ARG A 31 -1.805 -1.266 -11.654 1.00 0.00 H new ATOM 0 HA ARG A 31 -3.721 -3.055 -10.685 1.00 0.00 H new ATOM 0 HB2 ARG A 31 -0.695 -2.953 -10.656 1.00 0.00 H new ATOM 0 HB3 ARG A 31 -1.579 -4.305 -9.978 1.00 0.00 H new ATOM 0 HG2 ARG A 31 -2.614 -4.727 -12.200 1.00 0.00 H new ATOM 0 HG3 ARG A 31 -1.694 -3.395 -12.871 1.00 0.00 H new ATOM 0 HD2 ARG A 31 0.420 -4.495 -12.269 1.00 0.00 H new ATOM 0 HD3 ARG A 31 -0.446 -5.786 -11.460 1.00 0.00 H new ATOM 0 HE ARG A 31 -1.206 -5.507 -14.264 1.00 0.00 H new ATOM 0 HH11 ARG A 31 1.105 -6.889 -11.974 1.00 0.00 H new ATOM 0 HH12 ARG A 31 1.599 -8.184 -13.069 1.00 0.00 H new ATOM 0 HH21 ARG A 31 -0.561 -7.180 -15.673 1.00 0.00 H new ATOM 0 HH22 ARG A 31 0.659 -8.348 -15.155 1.00 0.00 H new ATOM 485 N GLU A 32 -2.825 -3.385 -8.115 1.00 0.00 N ATOM 486 CA GLU A 32 -2.482 -3.313 -6.707 1.00 0.00 C ATOM 487 C GLU A 32 -3.637 -2.895 -5.785 1.00 0.00 C ATOM 488 O GLU A 32 -4.812 -3.012 -6.141 1.00 0.00 O ATOM 489 CB GLU A 32 -1.195 -2.509 -6.509 1.00 0.00 C ATOM 490 CG GLU A 32 0.069 -3.372 -6.543 1.00 0.00 C ATOM 491 CD GLU A 32 0.140 -4.326 -7.722 1.00 0.00 C ATOM 492 OE1 GLU A 32 0.541 -3.895 -8.820 1.00 0.00 O ATOM 493 OE2 GLU A 32 -0.187 -5.515 -7.547 1.00 0.00 O ATOM 0 H GLU A 32 -3.122 -4.309 -8.429 1.00 0.00 H new ATOM 0 HA GLU A 32 -2.281 -4.333 -6.379 1.00 0.00 H new ATOM 0 HB2 GLU A 32 -1.128 -1.747 -7.286 1.00 0.00 H new ATOM 0 HB3 GLU A 32 -1.244 -1.987 -5.554 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.941 -2.718 -6.566 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.127 -3.948 -5.620 1.00 0.00 H new ATOM 500 N LEU A 33 -3.282 -2.401 -4.609 1.00 0.00 N ATOM 501 CA LEU A 33 -4.067 -2.665 -3.409 1.00 0.00 C ATOM 502 C LEU A 33 -5.279 -1.747 -3.174 1.00 0.00 C ATOM 503 O LEU A 33 -6.363 -2.255 -2.842 1.00 0.00 O ATOM 504 CB LEU A 33 -3.143 -2.618 -2.192 1.00 0.00 C ATOM 505 CG LEU A 33 -2.138 -3.772 -2.047 1.00 0.00 C ATOM 506 CD1 LEU A 33 -1.140 -3.813 -3.196 1.00 0.00 C ATOM 507 CD2 LEU A 33 -1.405 -3.651 -0.725 1.00 0.00 C ATOM 0 H LEU A 33 -2.459 -1.817 -4.458 1.00 0.00 H new ATOM 0 HA LEU A 33 -4.501 -3.653 -3.563 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -2.585 -1.682 -2.224 1.00 0.00 H new ATOM 0 HB3 LEU A 33 -3.762 -2.590 -1.295 1.00 0.00 H new ATOM 0 HG LEU A 33 -2.701 -4.705 -2.073 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.451 -4.645 -3.050 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.674 -3.945 -4.137 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.580 -2.878 -3.225 1.00 0.00 H new ATOM 0 HD21 LEU A 33 -0.694 -4.471 -0.627 1.00 0.00 H new ATOM 0 HD22 LEU A 33 -0.871 -2.701 -0.691 1.00 0.00 H new ATOM 0 HD23 LEU A 33 -2.123 -3.693 0.094 1.00 0.00 H new ATOM 519 N GLY A 34 -5.098 -0.421 -3.276 1.00 0.00 N ATOM 520 CA GLY A 34 -6.193 0.499 -2.973 1.00 0.00 C ATOM 521 C GLY A 34 -5.708 1.881 -2.537 1.00 0.00 C ATOM 522 O GLY A 34 -4.742 2.386 -3.091 1.00 0.00 O ATOM 0 H GLY A 34 -4.225 0.025 -3.559 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -6.827 0.604 -3.854 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -6.812 0.071 -2.184 1.00 0.00 H new ATOM 526 N MET A 35 -6.391 2.499 -1.550 1.00 0.00 N ATOM 527 CA MET A 35 -6.104 3.899 -1.143 1.00 0.00 C ATOM 528 C MET A 35 -6.373 4.115 0.328 1.00 0.00 C ATOM 529 O MET A 35 -7.324 3.554 0.881 1.00 0.00 O ATOM 530 CB MET A 35 -6.977 4.845 -1.944 1.00 0.00 C ATOM 531 CG MET A 35 -6.902 4.484 -3.386 1.00 0.00 C ATOM 532 SD MET A 35 -8.423 4.807 -4.297 1.00 0.00 S ATOM 533 CE MET A 35 -7.967 4.254 -5.938 1.00 0.00 C ATOM 0 H MET A 35 -7.142 2.057 -1.020 1.00 0.00 H new ATOM 0 HA MET A 35 -5.049 4.094 -1.334 1.00 0.00 H new ATOM 0 HB2 MET A 35 -8.009 4.788 -1.597 1.00 0.00 H new ATOM 0 HB3 MET A 35 -6.648 5.874 -1.798 1.00 0.00 H new ATOM 0 HG2 MET A 35 -6.087 5.041 -3.848 1.00 0.00 H new ATOM 0 HG3 MET A 35 -6.655 3.426 -3.474 1.00 0.00 H new ATOM 0 HE1 MET A 35 -8.810 4.392 -6.616 1.00 0.00 H new ATOM 0 HE2 MET A 35 -7.116 4.835 -6.294 1.00 0.00 H new ATOM 0 HE3 MET A 35 -7.697 3.198 -5.904 1.00 0.00 H new ATOM 543 N VAL A 36 -5.531 4.922 0.967 1.00 0.00 N ATOM 544 CA VAL A 36 -5.694 5.189 2.389 1.00 0.00 C ATOM 545 C VAL A 36 -6.982 5.963 2.643 1.00 0.00 C ATOM 546 O VAL A 36 -7.254 6.955 1.980 1.00 0.00 O ATOM 547 CB VAL A 36 -4.504 5.976 2.991 1.00 0.00 C ATOM 548 CG1 VAL A 36 -4.829 6.446 4.393 1.00 0.00 C ATOM 549 CG2 VAL A 36 -3.239 5.148 3.037 1.00 0.00 C ATOM 0 H VAL A 36 -4.741 5.395 0.529 1.00 0.00 H new ATOM 0 HA VAL A 36 -5.735 4.217 2.881 1.00 0.00 H new ATOM 0 HB VAL A 36 -4.335 6.833 2.338 1.00 0.00 H new ATOM 0 HG11 VAL A 36 -3.980 6.997 4.798 1.00 0.00 H new ATOM 0 HG12 VAL A 36 -5.703 7.096 4.365 1.00 0.00 H new ATOM 0 HG13 VAL A 36 -5.038 5.584 5.026 1.00 0.00 H new ATOM 0 HG21 VAL A 36 -2.431 5.741 3.466 1.00 0.00 H new ATOM 0 HG22 VAL A 36 -3.406 4.263 3.651 1.00 0.00 H new ATOM 0 HG23 VAL A 36 -2.967 4.843 2.027 1.00 0.00 H new ATOM 559 N ALA A 37 -7.781 5.501 3.588 1.00 0.00 N ATOM 560 CA ALA A 37 -8.945 6.260 4.001 1.00 0.00 C ATOM 561 C ALA A 37 -8.845 6.566 5.485 1.00 0.00 C ATOM 562 O ALA A 37 -9.719 6.207 6.281 1.00 0.00 O ATOM 563 CB ALA A 37 -10.223 5.512 3.679 1.00 0.00 C ATOM 0 H ALA A 37 -7.648 4.616 4.078 1.00 0.00 H new ATOM 0 HA ALA A 37 -8.974 7.199 3.448 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -11.081 6.103 3.999 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -10.282 5.339 2.605 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -10.226 4.555 4.202 1.00 0.00 H new ATOM 569 N ASP A 38 -7.763 7.247 5.832 1.00 0.00 N ATOM 570 CA ASP A 38 -7.417 7.532 7.217 1.00 0.00 C ATOM 571 C ASP A 38 -6.100 8.300 7.230 1.00 0.00 C ATOM 572 O ASP A 38 -5.650 8.760 6.191 1.00 0.00 O ATOM 573 CB ASP A 38 -7.301 6.217 8.010 1.00 0.00 C ATOM 574 CG ASP A 38 -7.115 6.428 9.498 1.00 0.00 C ATOM 575 OD1 ASP A 38 -8.107 6.720 10.194 1.00 0.00 O ATOM 576 OD2 ASP A 38 -5.968 6.327 9.968 1.00 0.00 O ATOM 0 H ASP A 38 -7.096 7.620 5.156 1.00 0.00 H new ATOM 0 HA ASP A 38 -8.192 8.135 7.690 1.00 0.00 H new ATOM 0 HB2 ASP A 38 -8.198 5.621 7.844 1.00 0.00 H new ATOM 0 HB3 ASP A 38 -6.460 5.641 7.624 1.00 0.00 H new ATOM 581 N GLU A 39 -5.483 8.442 8.381 1.00 0.00 N ATOM 582 CA GLU A 39 -4.229 9.157 8.467 1.00 0.00 C ATOM 583 C GLU A 39 -3.041 8.245 8.162 1.00 0.00 C ATOM 584 O GLU A 39 -1.893 8.679 8.222 1.00 0.00 O ATOM 585 CB GLU A 39 -4.089 9.808 9.842 1.00 0.00 C ATOM 586 CG GLU A 39 -4.242 8.846 11.003 1.00 0.00 C ATOM 587 CD GLU A 39 -4.318 9.565 12.328 1.00 0.00 C ATOM 588 OE1 GLU A 39 -5.433 9.981 12.721 1.00 0.00 O ATOM 589 OE2 GLU A 39 -3.269 9.723 12.981 1.00 0.00 O ATOM 0 H GLU A 39 -5.827 8.074 9.268 1.00 0.00 H new ATOM 0 HA GLU A 39 -4.231 9.942 7.711 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -3.112 10.286 9.907 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -4.836 10.596 9.936 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -5.143 8.249 10.863 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -3.400 8.154 11.014 1.00 0.00 H new ATOM 596 N GLY A 40 -3.318 6.984 7.836 1.00 0.00 N ATOM 597 CA GLY A 40 -2.234 6.102 7.434 1.00 0.00 C ATOM 598 C GLY A 40 -2.685 4.669 7.217 1.00 0.00 C ATOM 599 O GLY A 40 -1.884 3.737 7.317 1.00 0.00 O ATOM 0 H GLY A 40 -4.248 6.565 7.842 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -1.788 6.480 6.514 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -1.456 6.121 8.197 1.00 0.00 H new ATOM 603 N LEU A 41 -3.964 4.492 6.906 1.00 0.00 N ATOM 604 CA LEU A 41 -4.531 3.156 6.754 1.00 0.00 C ATOM 605 C LEU A 41 -5.371 3.058 5.478 1.00 0.00 C ATOM 606 O LEU A 41 -6.332 3.809 5.301 1.00 0.00 O ATOM 607 CB LEU A 41 -5.407 2.838 7.961 1.00 0.00 C ATOM 608 CG LEU A 41 -5.947 1.410 8.044 1.00 0.00 C ATOM 609 CD1 LEU A 41 -4.815 0.417 8.259 1.00 0.00 C ATOM 610 CD2 LEU A 41 -6.969 1.305 9.165 1.00 0.00 C ATOM 0 H LEU A 41 -4.626 5.253 6.755 1.00 0.00 H new ATOM 0 HA LEU A 41 -3.712 2.440 6.685 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -4.832 3.040 8.865 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -6.253 3.525 7.961 1.00 0.00 H new ATOM 0 HG LEU A 41 -6.434 1.167 7.100 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -5.222 -0.592 8.315 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -4.113 0.480 7.427 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -4.297 0.651 9.189 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -7.348 0.285 9.217 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -6.498 1.566 10.113 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -7.795 1.990 8.970 1.00 0.00 H new ATOM 622 N ALA A 42 -5.004 2.136 4.601 1.00 0.00 N ATOM 623 CA ALA A 42 -5.784 1.910 3.384 1.00 0.00 C ATOM 624 C ALA A 42 -6.475 0.552 3.447 1.00 0.00 C ATOM 625 O ALA A 42 -5.844 -0.467 3.745 1.00 0.00 O ATOM 626 CB ALA A 42 -4.911 2.034 2.121 1.00 0.00 C ATOM 0 H ALA A 42 -4.184 1.538 4.702 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.548 2.685 3.321 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.524 1.860 1.237 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.480 3.034 2.073 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -4.110 1.296 2.158 1.00 0.00 H new ATOM 632 N TRP A 43 -7.776 0.550 3.196 1.00 0.00 N ATOM 633 CA TRP A 43 -8.558 -0.672 3.183 1.00 0.00 C ATOM 634 C TRP A 43 -8.457 -1.306 1.823 1.00 0.00 C ATOM 635 O TRP A 43 -9.123 -0.875 0.878 1.00 0.00 O ATOM 636 CB TRP A 43 -9.984 -0.361 3.473 1.00 0.00 C ATOM 637 CG TRP A 43 -10.023 0.119 4.848 1.00 0.00 C ATOM 638 CD1 TRP A 43 -9.776 1.374 5.301 1.00 0.00 C ATOM 639 CD2 TRP A 43 -10.170 -0.712 5.977 1.00 0.00 C ATOM 640 NE1 TRP A 43 -9.747 1.366 6.661 1.00 0.00 N ATOM 641 CE2 TRP A 43 -9.996 0.093 7.090 1.00 0.00 C ATOM 642 CE3 TRP A 43 -10.438 -2.071 6.152 1.00 0.00 C ATOM 643 CZ2 TRP A 43 -10.062 -0.402 8.354 1.00 0.00 C ATOM 644 CZ3 TRP A 43 -10.517 -2.565 7.434 1.00 0.00 C ATOM 645 CH2 TRP A 43 -10.318 -1.730 8.527 1.00 0.00 C ATOM 0 H TRP A 43 -8.315 1.393 2.997 1.00 0.00 H new ATOM 0 HA TRP A 43 -8.176 -1.355 3.942 1.00 0.00 H new ATOM 0 HB2 TRP A 43 -10.365 0.394 2.786 1.00 0.00 H new ATOM 0 HB3 TRP A 43 -10.608 -1.246 3.352 1.00 0.00 H new ATOM 0 HD1 TRP A 43 -9.626 2.244 4.679 1.00 0.00 H new ATOM 0 HE1 TRP A 43 -9.570 2.173 7.259 1.00 0.00 H new ATOM 0 HE3 TRP A 43 -10.580 -2.720 5.300 1.00 0.00 H new ATOM 0 HZ2 TRP A 43 -9.914 0.245 9.206 1.00 0.00 H new ATOM 0 HZ3 TRP A 43 -10.736 -3.611 7.592 1.00 0.00 H new ATOM 0 HH2 TRP A 43 -10.367 -2.138 9.526 1.00 0.00 H new ATOM 656 N LEU A 44 -7.626 -2.293 1.696 1.00 0.00 N ATOM 657 CA LEU A 44 -7.229 -2.688 0.373 1.00 0.00 C ATOM 658 C LEU A 44 -7.786 -4.044 0.005 1.00 0.00 C ATOM 659 O LEU A 44 -8.467 -4.688 0.798 1.00 0.00 O ATOM 660 CB LEU A 44 -5.711 -2.657 0.298 1.00 0.00 C ATOM 661 CG LEU A 44 -5.109 -1.368 0.835 1.00 0.00 C ATOM 662 CD1 LEU A 44 -3.600 -1.402 0.806 1.00 0.00 C ATOM 663 CD2 LEU A 44 -5.626 -0.197 0.042 1.00 0.00 C ATOM 0 H LEU A 44 -7.218 -2.828 2.463 1.00 0.00 H new ATOM 0 HA LEU A 44 -7.640 -1.989 -0.356 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -5.309 -3.500 0.860 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -5.402 -2.790 -0.739 1.00 0.00 H new ATOM 0 HG LEU A 44 -5.411 -1.261 1.877 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -3.207 -0.464 1.197 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -3.243 -2.229 1.420 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -3.259 -1.538 -0.220 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -5.192 0.725 0.430 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -5.349 -0.316 -1.005 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -6.712 -0.151 0.127 1.00 0.00 H new ATOM 675 N SER A 45 -7.493 -4.465 -1.202 1.00 0.00 N ATOM 676 CA SER A 45 -7.973 -5.737 -1.681 1.00 0.00 C ATOM 677 C SER A 45 -6.838 -6.526 -2.321 1.00 0.00 C ATOM 678 O SER A 45 -6.604 -6.409 -3.524 1.00 0.00 O ATOM 679 CB SER A 45 -9.108 -5.518 -2.689 1.00 0.00 C ATOM 680 OG SER A 45 -8.735 -4.579 -3.690 1.00 0.00 O ATOM 0 H SER A 45 -6.924 -3.945 -1.870 1.00 0.00 H new ATOM 0 HA SER A 45 -8.356 -6.311 -0.837 1.00 0.00 H new ATOM 0 HB2 SER A 45 -9.370 -6.467 -3.157 1.00 0.00 H new ATOM 0 HB3 SER A 45 -9.997 -5.163 -2.168 1.00 0.00 H new ATOM 0 HG SER A 45 -7.860 -4.823 -4.058 1.00 0.00 H new ATOM 686 N GLY A 46 -6.118 -7.306 -1.522 1.00 0.00 N ATOM 687 CA GLY A 46 -5.097 -8.177 -2.108 1.00 0.00 C ATOM 688 C GLY A 46 -3.751 -7.502 -2.284 1.00 0.00 C ATOM 689 O GLY A 46 -3.683 -6.314 -2.595 1.00 0.00 O ATOM 0 H GLY A 46 -6.212 -7.357 -0.508 1.00 0.00 H new ATOM 0 HA2 GLY A 46 -4.973 -9.055 -1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 46 -5.446 -8.531 -3.078 1.00 0.00 H new ATOM 693 N VAL A 47 -2.685 -8.261 -2.053 1.00 0.00 N ATOM 694 CA VAL A 47 -1.332 -7.744 -2.234 1.00 0.00 C ATOM 695 C VAL A 47 -0.558 -8.596 -3.238 1.00 0.00 C ATOM 696 O VAL A 47 -0.840 -9.788 -3.400 1.00 0.00 O ATOM 697 CB VAL A 47 -0.546 -7.707 -0.899 1.00 0.00 C ATOM 698 CG1 VAL A 47 -1.313 -6.929 0.154 1.00 0.00 C ATOM 699 CG2 VAL A 47 -0.230 -9.113 -0.404 1.00 0.00 C ATOM 0 H VAL A 47 -2.730 -9.231 -1.742 1.00 0.00 H new ATOM 0 HA VAL A 47 -1.432 -6.726 -2.610 1.00 0.00 H new ATOM 0 HB VAL A 47 0.400 -7.197 -1.084 1.00 0.00 H new ATOM 0 HG11 VAL A 47 -0.743 -6.915 1.083 1.00 0.00 H new ATOM 0 HG12 VAL A 47 -1.469 -5.907 -0.191 1.00 0.00 H new ATOM 0 HG13 VAL A 47 -2.278 -7.405 0.327 1.00 0.00 H new ATOM 0 HG21 VAL A 47 0.322 -9.053 0.534 1.00 0.00 H new ATOM 0 HG22 VAL A 47 -1.159 -9.660 -0.244 1.00 0.00 H new ATOM 0 HG23 VAL A 47 0.374 -9.633 -1.147 1.00 0.00 H new ATOM 709 N THR A 48 0.407 -7.990 -3.912 1.00 0.00 N ATOM 710 CA THR A 48 1.320 -8.765 -4.736 1.00 0.00 C ATOM 711 C THR A 48 2.716 -8.737 -4.124 1.00 0.00 C ATOM 712 O THR A 48 3.393 -7.710 -4.128 1.00 0.00 O ATOM 713 CB THR A 48 1.384 -8.245 -6.176 1.00 0.00 C ATOM 714 OG1 THR A 48 0.061 -7.969 -6.663 1.00 0.00 O ATOM 715 CG2 THR A 48 2.057 -9.261 -7.086 1.00 0.00 C ATOM 0 H THR A 48 0.577 -6.984 -3.906 1.00 0.00 H new ATOM 0 HA THR A 48 0.942 -9.787 -4.769 1.00 0.00 H new ATOM 0 HB THR A 48 1.970 -7.326 -6.179 1.00 0.00 H new ATOM 0 HG1 THR A 48 0.020 -7.048 -6.995 1.00 0.00 H new ATOM 0 HG21 THR A 48 2.092 -8.871 -8.103 1.00 0.00 H new ATOM 0 HG22 THR A 48 3.072 -9.449 -6.734 1.00 0.00 H new ATOM 0 HG23 THR A 48 1.491 -10.192 -7.073 1.00 0.00 H new ATOM 723 N PRO A 49 3.148 -9.878 -3.598 1.00 0.00 N ATOM 724 CA PRO A 49 4.404 -10.011 -2.850 1.00 0.00 C ATOM 725 C PRO A 49 5.643 -9.863 -3.730 1.00 0.00 C ATOM 726 O PRO A 49 5.724 -10.458 -4.808 1.00 0.00 O ATOM 727 CB PRO A 49 4.322 -11.436 -2.298 1.00 0.00 C ATOM 728 CG PRO A 49 3.447 -12.162 -3.264 1.00 0.00 C ATOM 729 CD PRO A 49 2.439 -11.151 -3.733 1.00 0.00 C ATOM 0 HA PRO A 49 4.506 -9.234 -2.092 1.00 0.00 H new ATOM 0 HB2 PRO A 49 5.309 -11.894 -2.235 1.00 0.00 H new ATOM 0 HB3 PRO A 49 3.900 -11.449 -1.293 1.00 0.00 H new ATOM 0 HG2 PRO A 49 4.027 -12.555 -4.099 1.00 0.00 H new ATOM 0 HG3 PRO A 49 2.958 -13.012 -2.788 1.00 0.00 H new ATOM 0 HD2 PRO A 49 2.135 -11.335 -4.764 1.00 0.00 H new ATOM 0 HD3 PRO A 49 1.534 -11.174 -3.125 1.00 0.00 H new ATOM 737 N GLY A 50 6.609 -9.077 -3.267 1.00 0.00 N ATOM 738 CA GLY A 50 7.851 -8.961 -4.006 1.00 0.00 C ATOM 739 C GLY A 50 7.768 -7.942 -5.119 1.00 0.00 C ATOM 740 O GLY A 50 8.380 -8.121 -6.172 1.00 0.00 O ATOM 0 H GLY A 50 6.557 -8.528 -2.409 1.00 0.00 H new ATOM 0 HA2 GLY A 50 8.653 -8.683 -3.322 1.00 0.00 H new ATOM 0 HA3 GLY A 50 8.113 -9.932 -4.426 1.00 0.00 H new ATOM 744 N GLU A 51 7.021 -6.867 -4.894 1.00 0.00 N ATOM 745 CA GLU A 51 6.819 -5.890 -5.956 1.00 0.00 C ATOM 746 C GLU A 51 7.154 -4.499 -5.524 1.00 0.00 C ATOM 747 O GLU A 51 7.642 -4.261 -4.416 1.00 0.00 O ATOM 748 CB GLU A 51 5.375 -5.865 -6.405 1.00 0.00 C ATOM 749 CG GLU A 51 4.989 -7.040 -7.232 1.00 0.00 C ATOM 750 CD GLU A 51 4.730 -6.682 -8.681 1.00 0.00 C ATOM 751 OE1 GLU A 51 5.352 -5.719 -9.185 1.00 0.00 O ATOM 752 OE2 GLU A 51 3.915 -7.371 -9.331 1.00 0.00 O ATOM 0 H GLU A 51 6.557 -6.653 -4.011 1.00 0.00 H new ATOM 0 HA GLU A 51 7.482 -6.200 -6.764 1.00 0.00 H new ATOM 0 HB2 GLU A 51 4.731 -5.822 -5.527 1.00 0.00 H new ATOM 0 HB3 GLU A 51 5.196 -4.954 -6.977 1.00 0.00 H new ATOM 0 HG2 GLU A 51 5.781 -7.788 -7.184 1.00 0.00 H new ATOM 0 HG3 GLU A 51 4.094 -7.496 -6.810 1.00 0.00 H new ATOM 759 N THR A 52 6.847 -3.577 -6.413 1.00 0.00 N ATOM 760 CA THR A 52 6.926 -2.195 -6.077 1.00 0.00 C ATOM 761 C THR A 52 5.649 -1.461 -6.478 1.00 0.00 C ATOM 762 O THR A 52 5.358 -1.276 -7.662 1.00 0.00 O ATOM 763 CB THR A 52 8.157 -1.520 -6.711 1.00 0.00 C ATOM 764 OG1 THR A 52 9.332 -2.294 -6.431 1.00 0.00 O ATOM 765 CG2 THR A 52 8.339 -0.108 -6.173 1.00 0.00 C ATOM 0 H THR A 52 6.543 -3.772 -7.367 1.00 0.00 H new ATOM 0 HA THR A 52 7.036 -2.134 -4.994 1.00 0.00 H new ATOM 0 HB THR A 52 8.001 -1.464 -7.788 1.00 0.00 H new ATOM 0 HG1 THR A 52 9.573 -2.193 -5.486 1.00 0.00 H new ATOM 0 HG21 THR A 52 9.214 0.348 -6.636 1.00 0.00 H new ATOM 0 HG22 THR A 52 7.455 0.486 -6.405 1.00 0.00 H new ATOM 0 HG23 THR A 52 8.478 -0.145 -5.093 1.00 0.00 H new ATOM 773 N LEU A 53 4.881 -1.090 -5.464 1.00 0.00 N ATOM 774 CA LEU A 53 3.659 -0.314 -5.631 1.00 0.00 C ATOM 775 C LEU A 53 3.949 1.100 -6.068 1.00 0.00 C ATOM 776 O LEU A 53 5.040 1.610 -5.831 1.00 0.00 O ATOM 777 CB LEU A 53 2.951 -0.168 -4.295 1.00 0.00 C ATOM 778 CG LEU A 53 2.112 -1.337 -3.832 1.00 0.00 C ATOM 779 CD1 LEU A 53 2.129 -1.479 -2.320 1.00 0.00 C ATOM 780 CD2 LEU A 53 0.701 -1.110 -4.300 1.00 0.00 C ATOM 0 H LEU A 53 5.090 -1.321 -4.493 1.00 0.00 H new ATOM 0 HA LEU A 53 3.063 -0.843 -6.374 1.00 0.00 H new ATOM 0 HB2 LEU A 53 3.704 0.032 -3.533 1.00 0.00 H new ATOM 0 HB3 LEU A 53 2.308 0.711 -4.346 1.00 0.00 H new ATOM 0 HG LEU A 53 2.523 -2.256 -4.250 1.00 0.00 H new ATOM 0 HD11 LEU A 53 1.514 -2.330 -2.028 1.00 0.00 H new ATOM 0 HD12 LEU A 53 3.153 -1.637 -1.981 1.00 0.00 H new ATOM 0 HD13 LEU A 53 1.732 -0.572 -1.865 1.00 0.00 H new ATOM 0 HD21 LEU A 53 0.073 -1.941 -3.979 1.00 0.00 H new ATOM 0 HD22 LEU A 53 0.321 -0.182 -3.873 1.00 0.00 H new ATOM 0 HD23 LEU A 53 0.685 -1.043 -5.388 1.00 0.00 H new ATOM 792 N SER A 54 2.951 1.740 -6.656 1.00 0.00 N ATOM 793 CA SER A 54 2.944 3.179 -6.721 1.00 0.00 C ATOM 794 C SER A 54 1.989 3.697 -5.669 1.00 0.00 C ATOM 795 O SER A 54 1.131 2.962 -5.220 1.00 0.00 O ATOM 796 CB SER A 54 2.591 3.674 -8.127 1.00 0.00 C ATOM 797 OG SER A 54 3.586 3.294 -9.061 1.00 0.00 O ATOM 0 H SER A 54 2.147 1.285 -7.089 1.00 0.00 H new ATOM 0 HA SER A 54 3.942 3.567 -6.515 1.00 0.00 H new ATOM 0 HB2 SER A 54 1.627 3.265 -8.430 1.00 0.00 H new ATOM 0 HB3 SER A 54 2.489 4.759 -8.120 1.00 0.00 H new ATOM 0 HG SER A 54 3.630 3.958 -9.781 1.00 0.00 H new ATOM 803 N VAL A 55 2.191 4.916 -5.202 1.00 0.00 N ATOM 804 CA VAL A 55 1.322 5.435 -4.158 1.00 0.00 C ATOM 805 C VAL A 55 0.955 6.889 -4.437 1.00 0.00 C ATOM 806 O VAL A 55 1.692 7.830 -4.083 1.00 0.00 O ATOM 807 CB VAL A 55 1.957 5.294 -2.759 1.00 0.00 C ATOM 808 CG1 VAL A 55 0.960 5.656 -1.674 1.00 0.00 C ATOM 809 CG2 VAL A 55 2.514 3.891 -2.542 1.00 0.00 C ATOM 0 H VAL A 55 2.926 5.550 -5.516 1.00 0.00 H new ATOM 0 HA VAL A 55 0.411 4.837 -4.165 1.00 0.00 H new ATOM 0 HB VAL A 55 2.791 5.993 -2.700 1.00 0.00 H new ATOM 0 HG11 VAL A 55 1.431 5.549 -0.697 1.00 0.00 H new ATOM 0 HG12 VAL A 55 0.634 6.687 -1.809 1.00 0.00 H new ATOM 0 HG13 VAL A 55 0.098 4.992 -1.736 1.00 0.00 H new ATOM 0 HG21 VAL A 55 2.954 3.824 -1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 55 1.709 3.162 -2.632 1.00 0.00 H new ATOM 0 HG23 VAL A 55 3.277 3.683 -3.292 1.00 0.00 H new ATOM 819 N ASN A 56 -0.178 7.053 -5.114 1.00 0.00 N ATOM 820 CA ASN A 56 -0.657 8.362 -5.517 1.00 0.00 C ATOM 821 C ASN A 56 -1.387 9.039 -4.371 1.00 0.00 C ATOM 822 O ASN A 56 -2.478 8.660 -3.972 1.00 0.00 O ATOM 823 CB ASN A 56 -1.521 8.237 -6.786 1.00 0.00 C ATOM 824 CG ASN A 56 -2.706 9.180 -6.830 1.00 0.00 C ATOM 825 OD1 ASN A 56 -3.874 8.659 -6.489 1.00 0.00 O flip ATOM 826 ND2 ASN A 56 -2.581 10.347 -7.199 1.00 0.00 N flip ATOM 0 H ASN A 56 -0.784 6.283 -5.395 1.00 0.00 H new ATOM 0 HA ASN A 56 0.190 9.002 -5.765 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.893 8.420 -7.658 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -1.884 7.212 -6.864 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -1.660 10.706 -7.452 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.398 10.956 -7.252 1.00 0.00 H new ATOM 833 N TRP A 57 -0.745 10.048 -3.864 1.00 0.00 N ATOM 834 CA TRP A 57 -1.118 10.685 -2.632 1.00 0.00 C ATOM 835 C TRP A 57 -1.456 12.164 -2.881 1.00 0.00 C ATOM 836 O TRP A 57 -1.046 12.720 -3.889 1.00 0.00 O ATOM 837 CB TRP A 57 0.047 10.408 -1.642 1.00 0.00 C ATOM 838 CG TRP A 57 0.219 11.334 -0.479 1.00 0.00 C ATOM 839 CD1 TRP A 57 -0.625 12.299 -0.051 1.00 0.00 C ATOM 840 CD2 TRP A 57 1.322 11.365 0.423 1.00 0.00 C ATOM 841 NE1 TRP A 57 -0.095 12.985 0.981 1.00 0.00 N ATOM 842 CE2 TRP A 57 1.084 12.421 1.304 1.00 0.00 C ATOM 843 CE3 TRP A 57 2.496 10.626 0.573 1.00 0.00 C ATOM 844 CZ2 TRP A 57 1.942 12.771 2.288 1.00 0.00 C ATOM 845 CZ3 TRP A 57 3.360 10.982 1.592 1.00 0.00 C ATOM 846 CH2 TRP A 57 3.078 12.049 2.437 1.00 0.00 C ATOM 0 H TRP A 57 0.075 10.464 -4.306 1.00 0.00 H new ATOM 0 HA TRP A 57 -2.033 10.291 -2.189 1.00 0.00 H new ATOM 0 HB2 TRP A 57 -0.082 9.400 -1.249 1.00 0.00 H new ATOM 0 HB3 TRP A 57 0.976 10.412 -2.211 1.00 0.00 H new ATOM 0 HD1 TRP A 57 -1.597 12.495 -0.480 1.00 0.00 H new ATOM 0 HE1 TRP A 57 -0.515 13.794 1.439 1.00 0.00 H new ATOM 0 HE3 TRP A 57 2.723 9.801 -0.087 1.00 0.00 H new ATOM 0 HZ2 TRP A 57 1.727 13.605 2.939 1.00 0.00 H new ATOM 0 HZ3 TRP A 57 4.271 10.420 1.734 1.00 0.00 H new ATOM 0 HH2 TRP A 57 3.774 12.306 3.222 1.00 0.00 H new ATOM 857 N ASP A 58 -2.315 12.723 -2.012 1.00 0.00 N ATOM 858 CA ASP A 58 -2.610 14.168 -1.926 1.00 0.00 C ATOM 859 C ASP A 58 -1.589 15.031 -2.649 1.00 0.00 C ATOM 860 O ASP A 58 -1.918 15.638 -3.668 1.00 0.00 O ATOM 861 CB ASP A 58 -2.643 14.612 -0.464 1.00 0.00 C ATOM 862 CG ASP A 58 -3.146 16.031 -0.287 1.00 0.00 C ATOM 863 OD1 ASP A 58 -2.332 16.970 -0.386 1.00 0.00 O ATOM 864 OD2 ASP A 58 -4.354 16.211 -0.027 1.00 0.00 O ATOM 0 H ASP A 58 -2.838 12.171 -1.332 1.00 0.00 H new ATOM 0 HA ASP A 58 -3.578 14.304 -2.408 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -3.281 13.933 0.102 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -1.641 14.533 -0.043 1.00 0.00 H new ATOM 869 N GLY A 59 -0.347 15.088 -2.134 1.00 0.00 N ATOM 870 CA GLY A 59 0.633 15.943 -2.801 1.00 0.00 C ATOM 871 C GLY A 59 0.910 15.544 -4.253 1.00 0.00 C ATOM 872 O GLY A 59 1.012 16.403 -5.131 1.00 0.00 O ATOM 0 H GLY A 59 -0.018 14.584 -1.310 1.00 0.00 H new ATOM 0 HA2 GLY A 59 0.279 16.974 -2.778 1.00 0.00 H new ATOM 0 HA3 GLY A 59 1.568 15.915 -2.241 1.00 0.00 H new ATOM 876 N LYS A 60 1.015 14.238 -4.497 1.00 0.00 N ATOM 877 CA LYS A 60 1.480 13.681 -5.769 1.00 0.00 C ATOM 878 C LYS A 60 1.629 12.179 -5.602 1.00 0.00 C ATOM 879 O LYS A 60 1.239 11.648 -4.584 1.00 0.00 O ATOM 880 CB LYS A 60 2.836 14.262 -6.083 1.00 0.00 C ATOM 881 CG LYS A 60 3.797 13.949 -4.970 1.00 0.00 C ATOM 882 CD LYS A 60 4.603 15.176 -4.560 1.00 0.00 C ATOM 883 CE LYS A 60 5.373 15.768 -5.734 1.00 0.00 C ATOM 884 NZ LYS A 60 6.458 14.869 -6.208 1.00 0.00 N ATOM 0 H LYS A 60 0.776 13.526 -3.807 1.00 0.00 H new ATOM 0 HA LYS A 60 0.775 13.913 -6.568 1.00 0.00 H new ATOM 0 HB2 LYS A 60 3.208 13.853 -7.022 1.00 0.00 H new ATOM 0 HB3 LYS A 60 2.757 15.341 -6.215 1.00 0.00 H new ATOM 0 HG2 LYS A 60 3.246 13.571 -4.109 1.00 0.00 H new ATOM 0 HG3 LYS A 60 4.476 13.157 -5.287 1.00 0.00 H new ATOM 0 HD2 LYS A 60 3.932 15.930 -4.148 1.00 0.00 H new ATOM 0 HD3 LYS A 60 5.301 14.904 -3.768 1.00 0.00 H new ATOM 0 HE2 LYS A 60 4.684 15.966 -6.555 1.00 0.00 H new ATOM 0 HE3 LYS A 60 5.801 16.726 -5.439 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 6.964 15.321 -6.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 7.122 14.686 -5.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 6.047 13.970 -6.531 1.00 0.00 H new ATOM 898 N ILE A 61 2.246 11.505 -6.546 1.00 0.00 N ATOM 899 CA ILE A 61 2.500 10.111 -6.313 1.00 0.00 C ATOM 900 C ILE A 61 3.833 10.011 -5.598 1.00 0.00 C ATOM 901 O ILE A 61 4.912 9.999 -6.185 1.00 0.00 O ATOM 902 CB ILE A 61 2.436 9.259 -7.604 1.00 0.00 C ATOM 903 CG1 ILE A 61 2.376 7.775 -7.215 1.00 0.00 C ATOM 904 CG2 ILE A 61 3.596 9.543 -8.553 1.00 0.00 C ATOM 905 CD1 ILE A 61 3.563 6.949 -7.670 1.00 0.00 C ATOM 0 H ILE A 61 2.566 11.880 -7.439 1.00 0.00 H new ATOM 0 HA ILE A 61 1.713 9.689 -5.688 1.00 0.00 H new ATOM 0 HB ILE A 61 1.535 9.531 -8.154 1.00 0.00 H new ATOM 0 HG12 ILE A 61 2.295 7.701 -6.131 1.00 0.00 H new ATOM 0 HG13 ILE A 61 1.468 7.341 -7.633 1.00 0.00 H new ATOM 0 HG21 ILE A 61 3.501 8.918 -9.441 1.00 0.00 H new ATOM 0 HG22 ILE A 61 3.579 10.593 -8.845 1.00 0.00 H new ATOM 0 HG23 ILE A 61 4.538 9.321 -8.052 1.00 0.00 H new ATOM 0 HD11 ILE A 61 3.431 5.916 -7.350 1.00 0.00 H new ATOM 0 HD12 ILE A 61 3.636 6.985 -8.757 1.00 0.00 H new ATOM 0 HD13 ILE A 61 4.476 7.351 -7.231 1.00 0.00 H new ATOM 917 N GLN A 62 3.744 10.017 -4.297 1.00 0.00 N ATOM 918 CA GLN A 62 4.910 10.367 -3.524 1.00 0.00 C ATOM 919 C GLN A 62 5.612 9.139 -3.005 1.00 0.00 C ATOM 920 O GLN A 62 6.840 9.047 -3.012 1.00 0.00 O ATOM 921 CB GLN A 62 4.521 11.277 -2.378 1.00 0.00 C ATOM 922 CG GLN A 62 3.255 12.073 -2.593 1.00 0.00 C ATOM 923 CD GLN A 62 3.131 13.262 -1.658 1.00 0.00 C ATOM 924 OE1 GLN A 62 1.902 13.656 -1.391 1.00 0.00 O flip ATOM 925 NE2 GLN A 62 4.121 13.821 -1.199 1.00 0.00 N flip ATOM 0 H GLN A 62 2.906 9.792 -3.760 1.00 0.00 H new ATOM 0 HA GLN A 62 5.604 10.895 -4.178 1.00 0.00 H new ATOM 0 HB2 GLN A 62 4.403 10.673 -1.478 1.00 0.00 H new ATOM 0 HB3 GLN A 62 5.341 11.971 -2.191 1.00 0.00 H new ATOM 0 HG2 GLN A 62 3.225 12.425 -3.624 1.00 0.00 H new ATOM 0 HG3 GLN A 62 2.394 11.419 -2.455 1.00 0.00 H new ATOM 0 HE21 GLN A 62 5.054 13.481 -1.433 1.00 0.00 H new ATOM 0 HE22 GLN A 62 4.012 14.626 -0.583 1.00 0.00 H new ATOM 934 N CYS A 63 4.824 8.200 -2.557 1.00 0.00 N ATOM 935 CA CYS A 63 5.362 6.947 -2.105 1.00 0.00 C ATOM 936 C CYS A 63 5.325 5.932 -3.218 1.00 0.00 C ATOM 937 O CYS A 63 4.511 6.025 -4.134 1.00 0.00 O ATOM 938 CB CYS A 63 4.559 6.422 -0.922 1.00 0.00 C ATOM 939 SG CYS A 63 5.061 7.105 0.675 1.00 0.00 S ATOM 0 H CYS A 63 3.809 8.279 -2.495 1.00 0.00 H new ATOM 0 HA CYS A 63 6.395 7.110 -1.797 1.00 0.00 H new ATOM 0 HB2 CYS A 63 3.505 6.645 -1.085 1.00 0.00 H new ATOM 0 HB3 CYS A 63 4.653 5.337 -0.886 1.00 0.00 H new ATOM 944 N GLN A 64 6.237 4.993 -3.160 1.00 0.00 N ATOM 945 CA GLN A 64 6.095 3.766 -3.896 1.00 0.00 C ATOM 946 C GLN A 64 6.422 2.668 -2.949 1.00 0.00 C ATOM 947 O GLN A 64 7.393 2.774 -2.201 1.00 0.00 O ATOM 948 CB GLN A 64 6.995 3.707 -5.105 1.00 0.00 C ATOM 949 CG GLN A 64 6.665 4.800 -6.070 1.00 0.00 C ATOM 950 CD GLN A 64 7.439 4.720 -7.372 1.00 0.00 C ATOM 951 OE1 GLN A 64 8.572 4.242 -7.412 1.00 0.00 O ATOM 952 NE2 GLN A 64 6.832 5.193 -8.451 1.00 0.00 N ATOM 0 H GLN A 64 7.091 5.058 -2.606 1.00 0.00 H new ATOM 0 HA GLN A 64 5.079 3.682 -4.282 1.00 0.00 H new ATOM 0 HB2 GLN A 64 8.036 3.794 -4.793 1.00 0.00 H new ATOM 0 HB3 GLN A 64 6.889 2.739 -5.595 1.00 0.00 H new ATOM 0 HG2 GLN A 64 5.598 4.768 -6.290 1.00 0.00 H new ATOM 0 HG3 GLN A 64 6.865 5.762 -5.598 1.00 0.00 H new ATOM 0 HE21 GLN A 64 5.892 5.582 -8.378 1.00 0.00 H new ATOM 0 HE22 GLN A 64 7.305 5.168 -9.354 1.00 0.00 H new ATOM 961 N VAL A 65 5.637 1.630 -2.922 1.00 0.00 N ATOM 962 CA VAL A 65 5.862 0.752 -1.818 1.00 0.00 C ATOM 963 C VAL A 65 6.681 -0.448 -2.199 1.00 0.00 C ATOM 964 O VAL A 65 6.549 -0.970 -3.299 1.00 0.00 O ATOM 965 CB VAL A 65 4.568 0.292 -1.117 1.00 0.00 C ATOM 966 CG1 VAL A 65 4.845 -0.748 -0.037 1.00 0.00 C ATOM 967 CG2 VAL A 65 3.869 1.476 -0.519 1.00 0.00 C ATOM 0 H VAL A 65 4.902 1.385 -3.585 1.00 0.00 H new ATOM 0 HA VAL A 65 6.425 1.354 -1.105 1.00 0.00 H new ATOM 0 HB VAL A 65 3.930 -0.175 -1.867 1.00 0.00 H new ATOM 0 HG11 VAL A 65 3.907 -1.045 0.432 1.00 0.00 H new ATOM 0 HG12 VAL A 65 5.319 -1.621 -0.486 1.00 0.00 H new ATOM 0 HG13 VAL A 65 5.508 -0.323 0.716 1.00 0.00 H new ATOM 0 HG21 VAL A 65 2.955 1.147 -0.024 1.00 0.00 H new ATOM 0 HG22 VAL A 65 4.523 1.955 0.209 1.00 0.00 H new ATOM 0 HG23 VAL A 65 3.620 2.187 -1.306 1.00 0.00 H new ATOM 977 N ASN A 66 7.536 -0.887 -1.298 1.00 0.00 N ATOM 978 CA ASN A 66 8.202 -2.131 -1.562 1.00 0.00 C ATOM 979 C ASN A 66 7.459 -3.283 -0.916 1.00 0.00 C ATOM 980 O ASN A 66 7.421 -3.403 0.309 1.00 0.00 O ATOM 981 CB ASN A 66 9.665 -2.118 -1.119 1.00 0.00 C ATOM 982 CG ASN A 66 10.619 -1.789 -2.254 1.00 0.00 C ATOM 983 OD1 ASN A 66 10.257 -2.171 -3.472 1.00 0.00 O flip ATOM 984 ND2 ASN A 66 11.682 -1.205 -2.036 1.00 0.00 N flip ATOM 0 H ASN A 66 7.774 -0.424 -0.421 1.00 0.00 H new ATOM 0 HA ASN A 66 8.199 -2.269 -2.643 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.792 -1.387 -0.320 1.00 0.00 H new ATOM 0 HB3 ASN A 66 9.923 -3.092 -0.704 1.00 0.00 H new ATOM 0 HD21 ASN A 66 11.926 -0.927 -1.085 1.00 0.00 H new ATOM 0 HD22 ASN A 66 12.318 -1.000 -2.806 1.00 0.00 H new ATOM 991 N VAL A 67 6.845 -4.110 -1.746 1.00 0.00 N ATOM 992 CA VAL A 67 6.134 -5.268 -1.244 1.00 0.00 C ATOM 993 C VAL A 67 7.093 -6.426 -1.094 1.00 0.00 C ATOM 994 O VAL A 67 7.682 -6.865 -2.073 1.00 0.00 O ATOM 995 CB VAL A 67 4.962 -5.687 -2.153 1.00 0.00 C ATOM 996 CG1 VAL A 67 4.042 -6.645 -1.408 1.00 0.00 C ATOM 997 CG2 VAL A 67 4.193 -4.471 -2.643 1.00 0.00 C ATOM 0 H VAL A 67 6.826 -4.001 -2.760 1.00 0.00 H new ATOM 0 HA VAL A 67 5.712 -4.992 -0.277 1.00 0.00 H new ATOM 0 HB VAL A 67 5.366 -6.198 -3.027 1.00 0.00 H new ATOM 0 HG11 VAL A 67 3.217 -6.936 -2.058 1.00 0.00 H new ATOM 0 HG12 VAL A 67 4.602 -7.532 -1.114 1.00 0.00 H new ATOM 0 HG13 VAL A 67 3.648 -6.153 -0.519 1.00 0.00 H new ATOM 0 HG21 VAL A 67 3.371 -4.794 -3.282 1.00 0.00 H new ATOM 0 HG22 VAL A 67 3.795 -3.924 -1.789 1.00 0.00 H new ATOM 0 HG23 VAL A 67 4.861 -3.822 -3.210 1.00 0.00 H new ATOM 1007 N PRO A 68 7.287 -6.910 0.139 1.00 0.00 N ATOM 1008 CA PRO A 68 8.176 -8.032 0.420 1.00 0.00 C ATOM 1009 C PRO A 68 7.522 -9.368 0.095 1.00 0.00 C ATOM 1010 O PRO A 68 6.300 -9.458 -0.050 1.00 0.00 O ATOM 1011 CB PRO A 68 8.444 -7.920 1.933 1.00 0.00 C ATOM 1012 CG PRO A 68 7.737 -6.681 2.390 1.00 0.00 C ATOM 1013 CD PRO A 68 6.673 -6.400 1.369 1.00 0.00 C ATOM 0 HA PRO A 68 9.083 -7.995 -0.184 1.00 0.00 H new ATOM 0 HB2 PRO A 68 8.072 -8.798 2.461 1.00 0.00 H new ATOM 0 HB3 PRO A 68 9.513 -7.856 2.136 1.00 0.00 H new ATOM 0 HG2 PRO A 68 7.299 -6.825 3.378 1.00 0.00 H new ATOM 0 HG3 PRO A 68 8.431 -5.844 2.468 1.00 0.00 H new ATOM 0 HD2 PRO A 68 5.739 -6.912 1.601 1.00 0.00 H new ATOM 0 HD3 PRO A 68 6.445 -5.336 1.300 1.00 0.00 H new ATOM 1021 N GLU A 69 8.337 -10.406 -0.015 1.00 0.00 N ATOM 1022 CA GLU A 69 7.825 -11.740 -0.295 1.00 0.00 C ATOM 1023 C GLU A 69 7.287 -12.382 0.981 1.00 0.00 C ATOM 1024 O GLU A 69 6.704 -13.461 0.952 1.00 0.00 O ATOM 1025 CB GLU A 69 8.926 -12.608 -0.906 1.00 0.00 C ATOM 1026 CG GLU A 69 9.539 -12.005 -2.161 1.00 0.00 C ATOM 1027 CD GLU A 69 10.649 -12.855 -2.745 1.00 0.00 C ATOM 1028 OE1 GLU A 69 11.145 -13.759 -2.041 1.00 0.00 O ATOM 1029 OE2 GLU A 69 11.021 -12.622 -3.916 1.00 0.00 O ATOM 0 H GLU A 69 9.351 -10.352 0.085 1.00 0.00 H new ATOM 0 HA GLU A 69 7.007 -11.658 -1.010 1.00 0.00 H new ATOM 0 HB2 GLU A 69 9.710 -12.763 -0.165 1.00 0.00 H new ATOM 0 HB3 GLU A 69 8.515 -13.589 -1.146 1.00 0.00 H new ATOM 0 HG2 GLU A 69 8.759 -11.870 -2.911 1.00 0.00 H new ATOM 0 HG3 GLU A 69 9.931 -11.015 -1.928 1.00 0.00 H new ATOM 1036 N THR A 70 7.491 -11.698 2.099 1.00 0.00 N ATOM 1037 CA THR A 70 6.999 -12.162 3.387 1.00 0.00 C ATOM 1038 C THR A 70 5.618 -11.586 3.684 1.00 0.00 C ATOM 1039 O THR A 70 4.994 -11.922 4.688 1.00 0.00 O ATOM 1040 CB THR A 70 7.972 -11.760 4.511 1.00 0.00 C ATOM 1041 OG1 THR A 70 8.352 -10.386 4.345 1.00 0.00 O ATOM 1042 CG2 THR A 70 9.213 -12.641 4.499 1.00 0.00 C ATOM 0 H THR A 70 7.998 -10.814 2.138 1.00 0.00 H new ATOM 0 HA THR A 70 6.926 -13.249 3.343 1.00 0.00 H new ATOM 0 HB THR A 70 7.469 -11.892 5.469 1.00 0.00 H new ATOM 0 HG1 THR A 70 8.970 -10.129 5.061 1.00 0.00 H new ATOM 0 HG21 THR A 70 9.883 -12.336 5.302 1.00 0.00 H new ATOM 0 HG22 THR A 70 8.922 -13.681 4.644 1.00 0.00 H new ATOM 0 HG23 THR A 70 9.723 -12.537 3.542 1.00 0.00 H new ATOM 1050 N ALA A 71 5.145 -10.716 2.798 1.00 0.00 N ATOM 1051 CA ALA A 71 3.861 -10.062 2.997 1.00 0.00 C ATOM 1052 C ALA A 71 2.711 -11.019 2.739 1.00 0.00 C ATOM 1053 O ALA A 71 2.861 -12.019 2.030 1.00 0.00 O ATOM 1054 CB ALA A 71 3.751 -8.831 2.111 1.00 0.00 C ATOM 0 H ALA A 71 5.630 -10.450 1.941 1.00 0.00 H new ATOM 0 HA ALA A 71 3.799 -9.745 4.038 1.00 0.00 H new ATOM 0 HB1 ALA A 71 2.785 -8.353 2.271 1.00 0.00 H new ATOM 0 HB2 ALA A 71 4.548 -8.131 2.360 1.00 0.00 H new ATOM 0 HB3 ALA A 71 3.841 -9.126 1.066 1.00 0.00 H new ATOM 1060 N ILE A 72 1.564 -10.710 3.317 1.00 0.00 N ATOM 1061 CA ILE A 72 0.430 -11.598 3.232 1.00 0.00 C ATOM 1062 C ILE A 72 -0.870 -10.801 3.138 1.00 0.00 C ATOM 1063 O ILE A 72 -0.960 -9.680 3.636 1.00 0.00 O ATOM 1064 CB ILE A 72 0.398 -12.544 4.455 1.00 0.00 C ATOM 1065 CG1 ILE A 72 -0.598 -13.687 4.244 1.00 0.00 C ATOM 1066 CG2 ILE A 72 0.064 -11.775 5.728 1.00 0.00 C ATOM 1067 CD1 ILE A 72 -0.248 -14.594 3.084 1.00 0.00 C ATOM 0 H ILE A 72 1.398 -9.854 3.847 1.00 0.00 H new ATOM 0 HA ILE A 72 0.528 -12.200 2.329 1.00 0.00 H new ATOM 0 HB ILE A 72 1.392 -12.977 4.565 1.00 0.00 H new ATOM 0 HG12 ILE A 72 -0.652 -14.282 5.155 1.00 0.00 H new ATOM 0 HG13 ILE A 72 -1.590 -13.267 4.078 1.00 0.00 H new ATOM 0 HG21 ILE A 72 0.047 -12.462 6.574 1.00 0.00 H new ATOM 0 HG22 ILE A 72 0.819 -11.008 5.898 1.00 0.00 H new ATOM 0 HG23 ILE A 72 -0.914 -11.305 5.623 1.00 0.00 H new ATOM 0 HD11 ILE A 72 -0.999 -15.379 2.997 1.00 0.00 H new ATOM 0 HD12 ILE A 72 -0.222 -14.013 2.162 1.00 0.00 H new ATOM 0 HD13 ILE A 72 0.730 -15.044 3.256 1.00 0.00 H new ATOM 1079 N SER A 73 -1.851 -11.372 2.458 1.00 0.00 N ATOM 1080 CA SER A 73 -3.165 -10.765 2.343 1.00 0.00 C ATOM 1081 C SER A 73 -4.033 -11.163 3.529 1.00 0.00 C ATOM 1082 O SER A 73 -3.646 -12.061 4.282 1.00 0.00 O ATOM 1083 CB SER A 73 -3.809 -11.219 1.045 1.00 0.00 C ATOM 1084 OG SER A 73 -2.984 -10.911 -0.062 1.00 0.00 O ATOM 0 H SER A 73 -1.759 -12.265 1.973 1.00 0.00 H new ATOM 0 HA SER A 73 -3.066 -9.680 2.339 1.00 0.00 H new ATOM 0 HB2 SER A 73 -3.991 -12.293 1.081 1.00 0.00 H new ATOM 0 HB3 SER A 73 -4.779 -10.735 0.927 1.00 0.00 H new ATOM 0 HG SER A 73 -3.417 -11.214 -0.887 1.00 0.00 H new ATOM 1090 N ASP A 74 -5.208 -10.519 3.676 1.00 0.00 N ATOM 1091 CA ASP A 74 -6.084 -10.755 4.822 1.00 0.00 C ATOM 1092 C ASP A 74 -5.452 -10.157 6.082 1.00 0.00 C ATOM 1093 O ASP A 74 -4.227 -10.093 6.202 1.00 0.00 O ATOM 1094 CB ASP A 74 -6.374 -12.259 4.984 1.00 0.00 C ATOM 1095 CG ASP A 74 -7.589 -12.550 5.835 1.00 0.00 C ATOM 1096 OD1 ASP A 74 -8.498 -11.696 5.893 1.00 0.00 O ATOM 1097 OD2 ASP A 74 -7.664 -13.658 6.414 1.00 0.00 O ATOM 0 H ASP A 74 -5.565 -9.833 3.011 1.00 0.00 H new ATOM 0 HA ASP A 74 -7.041 -10.262 4.655 1.00 0.00 H new ATOM 0 HB2 ASP A 74 -6.516 -12.702 3.998 1.00 0.00 H new ATOM 0 HB3 ASP A 74 -5.504 -12.743 5.429 1.00 0.00 H new ATOM 1102 N GLN A 75 -6.291 -9.687 6.999 1.00 0.00 N ATOM 1103 CA GLN A 75 -5.822 -8.990 8.199 1.00 0.00 C ATOM 1104 C GLN A 75 -5.080 -7.694 7.852 1.00 0.00 C ATOM 1105 O GLN A 75 -5.146 -7.192 6.721 1.00 0.00 O ATOM 1106 CB GLN A 75 -4.925 -9.884 9.072 1.00 0.00 C ATOM 1107 CG GLN A 75 -5.672 -11.001 9.789 1.00 0.00 C ATOM 1108 CD GLN A 75 -5.926 -12.211 8.912 1.00 0.00 C ATOM 1109 OE1 GLN A 75 -5.118 -12.551 8.049 1.00 0.00 O ATOM 1110 NE2 GLN A 75 -7.055 -12.868 9.125 1.00 0.00 N ATOM 0 H GLN A 75 -7.305 -9.775 6.936 1.00 0.00 H new ATOM 0 HA GLN A 75 -6.715 -8.737 8.770 1.00 0.00 H new ATOM 0 HB2 GLN A 75 -4.149 -10.324 8.446 1.00 0.00 H new ATOM 0 HB3 GLN A 75 -4.422 -9.263 9.813 1.00 0.00 H new ATOM 0 HG2 GLN A 75 -5.099 -11.309 10.664 1.00 0.00 H new ATOM 0 HG3 GLN A 75 -6.626 -10.617 10.151 1.00 0.00 H new ATOM 0 HE21 GLN A 75 -7.699 -12.554 9.851 1.00 0.00 H new ATOM 0 HE22 GLN A 75 -7.281 -13.689 8.563 1.00 0.00 H new ATOM 1119 N GLN A 76 -4.394 -7.146 8.850 1.00 0.00 N ATOM 1120 CA GLN A 76 -3.665 -5.900 8.678 1.00 0.00 C ATOM 1121 C GLN A 76 -2.227 -6.172 8.240 1.00 0.00 C ATOM 1122 O GLN A 76 -1.606 -7.144 8.676 1.00 0.00 O ATOM 1123 CB GLN A 76 -3.701 -5.085 9.977 1.00 0.00 C ATOM 1124 CG GLN A 76 -3.190 -5.841 11.197 1.00 0.00 C ATOM 1125 CD GLN A 76 -3.448 -5.108 12.500 1.00 0.00 C ATOM 1126 OE1 GLN A 76 -3.490 -3.789 12.446 1.00 0.00 O flip ATOM 1127 NE2 GLN A 76 -3.617 -5.731 13.547 1.00 0.00 N flip ATOM 0 H GLN A 76 -4.329 -7.547 9.785 1.00 0.00 H new ATOM 0 HA GLN A 76 -4.147 -5.317 7.893 1.00 0.00 H new ATOM 0 HB2 GLN A 76 -3.103 -4.183 9.845 1.00 0.00 H new ATOM 0 HB3 GLN A 76 -4.726 -4.764 10.164 1.00 0.00 H new ATOM 0 HG2 GLN A 76 -3.667 -6.820 11.237 1.00 0.00 H new ATOM 0 HG3 GLN A 76 -2.119 -6.012 11.089 1.00 0.00 H new ATOM 0 HE21 GLN A 76 -3.577 -6.750 13.546 1.00 0.00 H new ATOM 0 HE22 GLN A 76 -3.797 -5.228 14.416 1.00 0.00 H new ATOM 1136 N LEU A 77 -1.706 -5.310 7.378 1.00 0.00 N ATOM 1137 CA LEU A 77 -0.391 -5.522 6.814 1.00 0.00 C ATOM 1138 C LEU A 77 0.317 -4.187 6.709 1.00 0.00 C ATOM 1139 O LEU A 77 -0.148 -3.287 6.017 1.00 0.00 O ATOM 1140 CB LEU A 77 -0.506 -6.165 5.427 1.00 0.00 C ATOM 1141 CG LEU A 77 0.826 -6.487 4.746 1.00 0.00 C ATOM 1142 CD1 LEU A 77 1.531 -7.630 5.459 1.00 0.00 C ATOM 1143 CD2 LEU A 77 0.609 -6.825 3.280 1.00 0.00 C ATOM 0 H LEU A 77 -2.175 -4.463 7.058 1.00 0.00 H new ATOM 0 HA LEU A 77 0.178 -6.193 7.458 1.00 0.00 H new ATOM 0 HB2 LEU A 77 -1.081 -7.086 5.518 1.00 0.00 H new ATOM 0 HB3 LEU A 77 -1.074 -5.497 4.780 1.00 0.00 H new ATOM 0 HG LEU A 77 1.462 -5.604 4.804 1.00 0.00 H new ATOM 0 HD11 LEU A 77 2.476 -7.843 4.959 1.00 0.00 H new ATOM 0 HD12 LEU A 77 1.724 -7.349 6.494 1.00 0.00 H new ATOM 0 HD13 LEU A 77 0.900 -8.518 5.435 1.00 0.00 H new ATOM 0 HD21 LEU A 77 1.568 -7.051 2.813 1.00 0.00 H new ATOM 0 HD22 LEU A 77 -0.047 -7.692 3.200 1.00 0.00 H new ATOM 0 HD23 LEU A 77 0.151 -5.975 2.775 1.00 0.00 H new ATOM 1155 N LEU A 78 1.417 -4.037 7.415 1.00 0.00 N ATOM 1156 CA LEU A 78 2.106 -2.767 7.372 1.00 0.00 C ATOM 1157 C LEU A 78 3.036 -2.725 6.166 1.00 0.00 C ATOM 1158 O LEU A 78 3.831 -3.643 5.959 1.00 0.00 O ATOM 1159 CB LEU A 78 2.899 -2.506 8.662 1.00 0.00 C ATOM 1160 CG LEU A 78 2.059 -2.329 9.934 1.00 0.00 C ATOM 1161 CD1 LEU A 78 1.548 -3.666 10.449 1.00 0.00 C ATOM 1162 CD2 LEU A 78 2.859 -1.609 11.009 1.00 0.00 C ATOM 0 H LEU A 78 1.842 -4.752 8.006 1.00 0.00 H new ATOM 0 HA LEU A 78 1.356 -1.981 7.282 1.00 0.00 H new ATOM 0 HB2 LEU A 78 3.589 -3.335 8.817 1.00 0.00 H new ATOM 0 HB3 LEU A 78 3.504 -1.610 8.520 1.00 0.00 H new ATOM 0 HG LEU A 78 1.193 -1.717 9.680 1.00 0.00 H new ATOM 0 HD11 LEU A 78 0.957 -3.507 11.351 1.00 0.00 H new ATOM 0 HD12 LEU A 78 0.927 -4.136 9.686 1.00 0.00 H new ATOM 0 HD13 LEU A 78 2.393 -4.314 10.679 1.00 0.00 H new ATOM 0 HD21 LEU A 78 2.246 -1.493 11.903 1.00 0.00 H new ATOM 0 HD22 LEU A 78 3.748 -2.191 11.252 1.00 0.00 H new ATOM 0 HD23 LEU A 78 3.157 -0.626 10.644 1.00 0.00 H new ATOM 1174 N LEU A 79 2.928 -1.673 5.372 1.00 0.00 N ATOM 1175 CA LEU A 79 3.712 -1.564 4.154 1.00 0.00 C ATOM 1176 C LEU A 79 4.736 -0.436 4.235 1.00 0.00 C ATOM 1177 O LEU A 79 4.416 0.699 4.638 1.00 0.00 O ATOM 1178 CB LEU A 79 2.798 -1.352 2.947 1.00 0.00 C ATOM 1179 CG LEU A 79 1.918 -2.549 2.574 1.00 0.00 C ATOM 1180 CD1 LEU A 79 1.026 -2.205 1.392 1.00 0.00 C ATOM 1181 CD2 LEU A 79 2.778 -3.766 2.256 1.00 0.00 C ATOM 0 H LEU A 79 2.306 -0.884 5.549 1.00 0.00 H new ATOM 0 HA LEU A 79 4.256 -2.501 4.035 1.00 0.00 H new ATOM 0 HB2 LEU A 79 2.153 -0.496 3.146 1.00 0.00 H new ATOM 0 HB3 LEU A 79 3.415 -1.093 2.086 1.00 0.00 H new ATOM 0 HG LEU A 79 1.284 -2.789 3.427 1.00 0.00 H new ATOM 0 HD11 LEU A 79 0.407 -3.066 1.140 1.00 0.00 H new ATOM 0 HD12 LEU A 79 0.386 -1.362 1.653 1.00 0.00 H new ATOM 0 HD13 LEU A 79 1.644 -1.939 0.535 1.00 0.00 H new ATOM 0 HD21 LEU A 79 2.136 -4.607 1.993 1.00 0.00 H new ATOM 0 HD22 LEU A 79 3.437 -3.537 1.418 1.00 0.00 H new ATOM 0 HD23 LEU A 79 3.377 -4.026 3.129 1.00 0.00 H new ATOM 1193 N PRO A 80 5.989 -0.752 3.850 1.00 0.00 N ATOM 1194 CA PRO A 80 7.083 0.208 3.816 1.00 0.00 C ATOM 1195 C PRO A 80 7.103 1.035 2.527 1.00 0.00 C ATOM 1196 O PRO A 80 7.322 0.514 1.418 1.00 0.00 O ATOM 1197 CB PRO A 80 8.324 -0.676 3.914 1.00 0.00 C ATOM 1198 CG PRO A 80 7.930 -1.975 3.296 1.00 0.00 C ATOM 1199 CD PRO A 80 6.431 -2.099 3.433 1.00 0.00 C ATOM 0 HA PRO A 80 7.004 0.947 4.614 1.00 0.00 H new ATOM 0 HB2 PRO A 80 9.168 -0.230 3.388 1.00 0.00 H new ATOM 0 HB3 PRO A 80 8.630 -0.811 4.951 1.00 0.00 H new ATOM 0 HG2 PRO A 80 8.224 -2.007 2.247 1.00 0.00 H new ATOM 0 HG3 PRO A 80 8.432 -2.805 3.793 1.00 0.00 H new ATOM 0 HD2 PRO A 80 5.969 -2.395 2.491 1.00 0.00 H new ATOM 0 HD3 PRO A 80 6.160 -2.853 4.172 1.00 0.00 H new ATOM 1207 N CYS A 81 6.847 2.320 2.687 1.00 0.00 N ATOM 1208 CA CYS A 81 6.909 3.260 1.588 1.00 0.00 C ATOM 1209 C CYS A 81 8.344 3.669 1.313 1.00 0.00 C ATOM 1210 O CYS A 81 9.027 4.197 2.192 1.00 0.00 O ATOM 1211 CB CYS A 81 6.083 4.509 1.906 1.00 0.00 C ATOM 1212 SG CYS A 81 6.717 6.026 1.113 1.00 0.00 S ATOM 0 H CYS A 81 6.591 2.739 3.581 1.00 0.00 H new ATOM 0 HA CYS A 81 6.500 2.770 0.704 1.00 0.00 H new ATOM 0 HB2 CYS A 81 5.054 4.345 1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 81 6.062 4.655 2.986 1.00 0.00 H new ATOM 1217 N THR A 82 8.806 3.409 0.107 1.00 0.00 N ATOM 1218 CA THR A 82 10.080 3.944 -0.313 1.00 0.00 C ATOM 1219 C THR A 82 9.844 5.239 -1.076 1.00 0.00 C ATOM 1220 O THR A 82 8.968 5.303 -1.952 1.00 0.00 O ATOM 1221 CB THR A 82 10.875 2.947 -1.183 1.00 0.00 C ATOM 1222 OG1 THR A 82 10.110 2.557 -2.332 1.00 0.00 O ATOM 1223 CG2 THR A 82 11.250 1.712 -0.380 1.00 0.00 C ATOM 0 H THR A 82 8.325 2.839 -0.589 1.00 0.00 H new ATOM 0 HA THR A 82 10.680 4.134 0.577 1.00 0.00 H new ATOM 0 HB THR A 82 11.786 3.445 -1.514 1.00 0.00 H new ATOM 0 HG1 THR A 82 9.177 2.830 -2.212 1.00 0.00 H new ATOM 0 HG21 THR A 82 11.810 1.023 -1.012 1.00 0.00 H new ATOM 0 HG22 THR A 82 11.865 2.004 0.471 1.00 0.00 H new ATOM 0 HG23 THR A 82 10.345 1.222 -0.022 1.00 0.00 H new ATOM 1231 N PRO A 83 10.573 6.300 -0.717 1.00 0.00 N ATOM 1232 CA PRO A 83 10.467 7.589 -1.390 1.00 0.00 C ATOM 1233 C PRO A 83 11.056 7.530 -2.790 1.00 0.00 C ATOM 1234 O PRO A 83 12.260 7.347 -2.957 1.00 0.00 O ATOM 1235 CB PRO A 83 11.281 8.546 -0.506 1.00 0.00 C ATOM 1236 CG PRO A 83 11.575 7.789 0.746 1.00 0.00 C ATOM 1237 CD PRO A 83 11.555 6.337 0.373 1.00 0.00 C ATOM 0 HA PRO A 83 9.430 7.903 -1.511 1.00 0.00 H new ATOM 0 HB2 PRO A 83 12.201 8.851 -1.004 1.00 0.00 H new ATOM 0 HB3 PRO A 83 10.718 9.454 -0.291 1.00 0.00 H new ATOM 0 HG2 PRO A 83 12.545 8.073 1.153 1.00 0.00 H new ATOM 0 HG3 PRO A 83 10.832 8.004 1.514 1.00 0.00 H new ATOM 0 HD2 PRO A 83 12.535 5.989 0.048 1.00 0.00 H new ATOM 0 HD3 PRO A 83 11.255 5.707 1.211 1.00 0.00 H new ATOM 1245 N GLN A 84 10.205 7.687 -3.795 1.00 0.00 N ATOM 1246 CA GLN A 84 10.644 7.622 -5.188 1.00 0.00 C ATOM 1247 C GLN A 84 11.391 8.895 -5.600 1.00 0.00 C ATOM 1248 O GLN A 84 11.578 9.164 -6.786 1.00 0.00 O ATOM 1249 CB GLN A 84 9.440 7.363 -6.109 1.00 0.00 C ATOM 1250 CG GLN A 84 8.244 8.279 -5.863 1.00 0.00 C ATOM 1251 CD GLN A 84 8.346 9.616 -6.572 1.00 0.00 C ATOM 1252 OE1 GLN A 84 8.938 9.622 -7.758 1.00 0.00 O flip ATOM 1253 NE2 GLN A 84 7.873 10.632 -6.068 1.00 0.00 N flip ATOM 0 H GLN A 84 9.207 7.860 -3.675 1.00 0.00 H new ATOM 0 HA GLN A 84 11.344 6.792 -5.288 1.00 0.00 H new ATOM 0 HB2 GLN A 84 9.760 7.476 -7.145 1.00 0.00 H new ATOM 0 HB3 GLN A 84 9.120 6.328 -5.985 1.00 0.00 H new ATOM 0 HG2 GLN A 84 7.336 7.772 -6.190 1.00 0.00 H new ATOM 0 HG3 GLN A 84 8.144 8.452 -4.791 1.00 0.00 H new ATOM 0 HE21 GLN A 84 7.425 10.586 -5.153 1.00 0.00 H new ATOM 0 HE22 GLN A 84 7.928 11.521 -6.565 1.00 0.00 H new