USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 313 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 27 GLN : amide:sc= -2! C(o=-19!,f=-26!) USER MOD Set 1.2: A 79 HIS : no HD1:sc= -17.2! C(o=-19!,f=-21!) USER MOD Single : A 11 THR OG1 : rot -26:sc= 0.642 USER MOD Single : A 13 GLN : amide:sc= 0 X(o=0,f=-0.013) USER MOD Single : A 15 ASN :FLIP amide:sc= -11.2! C(o=-13!,f=-11!) USER MOD Single : A 19 SER OG : rot 62:sc= -4.19! USER MOD Single : A 20 GLN : amide:sc= -1.63! C(o=-1.6!,f=-1.6!) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -157:sc= -0.0421 (180deg=-0.3) USER MOD Single : A 64 SER OG : rot 180:sc= -1.08 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 USER MOD Single : A 71 MET CE :methyl 168:sc= -0.329 (180deg=-0.725) USER MOD Single : A 75 LYS NZ :NH3+ 161:sc=-0.00777 (180deg=-0.167) USER MOD Single : A 78 ASN : amide:sc= -11! C(o=-11!,f=-15!) USER MOD Single : A 80 THR OG1 : rot 130:sc= -2.32! USER MOD Single : A 83 HIS :FLIP no HD1:sc= -1.91 F(o=-2.4!,f=-1.9) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.589 -2.079 -3.239 1.00 0.00 N ATOM 134 CA THR A 11 0.487 -2.867 -2.659 1.00 0.00 C ATOM 135 C THR A 11 1.844 -2.323 -3.028 1.00 0.00 C ATOM 136 O THR A 11 1.989 -1.544 -3.968 1.00 0.00 O ATOM 137 CB THR A 11 0.419 -4.315 -3.119 1.00 0.00 C ATOM 138 OG1 THR A 11 -0.317 -4.434 -4.323 1.00 0.00 O ATOM 139 CG2 THR A 11 -0.208 -5.232 -2.106 1.00 0.00 C ATOM 0 HA THR A 11 0.355 -2.810 -1.578 1.00 0.00 H new ATOM 0 HB THR A 11 1.457 -4.615 -3.266 1.00 0.00 H new ATOM 0 HG1 THR A 11 -0.954 -3.692 -4.392 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.225 -6.249 -2.497 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.373 -5.208 -1.184 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.227 -4.905 -1.901 1.00 0.00 H new ATOM 147 N LEU A 12 2.841 -2.779 -2.290 1.00 0.00 N ATOM 148 CA LEU A 12 4.211 -2.384 -2.529 1.00 0.00 C ATOM 149 C LEU A 12 4.691 -2.944 -3.845 1.00 0.00 C ATOM 150 O LEU A 12 4.707 -4.159 -4.043 1.00 0.00 O ATOM 151 CB LEU A 12 5.101 -2.896 -1.418 1.00 0.00 C ATOM 152 CG LEU A 12 5.352 -1.908 -0.295 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.583 -2.322 0.950 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.838 -1.838 -0.031 1.00 0.00 C ATOM 0 H LEU A 12 2.721 -3.430 -1.514 1.00 0.00 H new ATOM 0 HA LEU A 12 4.257 -1.295 -2.559 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.652 -3.796 -0.997 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.060 -3.189 -1.846 1.00 0.00 H new ATOM 0 HG LEU A 12 4.999 -0.917 -0.581 1.00 0.00 H new ATOM 0 HD11 LEU A 12 4.771 -1.605 1.749 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.516 -2.346 0.728 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.910 -3.312 1.267 1.00 0.00 H new ATOM 0 HD21 LEU A 12 7.031 -1.130 0.775 1.00 0.00 H new ATOM 0 HD22 LEU A 12 7.203 -2.824 0.256 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.353 -1.509 -0.934 1.00 0.00 H new ATOM 166 N GLN A 13 5.084 -2.068 -4.747 1.00 0.00 N ATOM 167 CA GLN A 13 5.562 -2.519 -6.030 1.00 0.00 C ATOM 168 C GLN A 13 7.035 -2.267 -6.169 1.00 0.00 C ATOM 169 O GLN A 13 7.498 -1.596 -7.091 1.00 0.00 O ATOM 170 CB GLN A 13 4.788 -1.866 -7.136 1.00 0.00 C ATOM 171 CG GLN A 13 3.291 -1.992 -6.933 1.00 0.00 C ATOM 172 CD GLN A 13 2.597 -2.721 -8.066 1.00 0.00 C ATOM 173 OE1 GLN A 13 2.725 -2.348 -9.232 1.00 0.00 O ATOM 174 NE2 GLN A 13 1.855 -3.769 -7.721 1.00 0.00 N ATOM 0 H GLN A 13 5.081 -1.056 -4.616 1.00 0.00 H new ATOM 0 HA GLN A 13 5.405 -3.595 -6.100 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.058 -0.812 -7.194 1.00 0.00 H new ATOM 0 HB3 GLN A 13 5.064 -2.319 -8.088 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.100 -2.520 -5.999 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.859 -0.996 -6.831 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.780 -4.040 -6.741 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.361 -4.302 -8.437 1.00 0.00 H new ATOM 183 N GLU A 14 7.735 -2.824 -5.214 1.00 0.00 N ATOM 184 CA GLU A 14 9.186 -2.721 -5.117 1.00 0.00 C ATOM 185 C GLU A 14 9.744 -1.842 -6.207 1.00 0.00 C ATOM 186 O GLU A 14 9.560 -2.095 -7.396 1.00 0.00 O ATOM 187 CB GLU A 14 9.849 -4.086 -5.182 1.00 0.00 C ATOM 188 CG GLU A 14 11.362 -4.029 -5.049 1.00 0.00 C ATOM 189 CD GLU A 14 12.055 -5.201 -5.716 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.350 -6.067 -6.275 1.00 0.00 O ATOM 191 OE2 GLU A 14 13.303 -5.253 -5.676 1.00 0.00 O ATOM 0 H GLU A 14 7.314 -3.373 -4.465 1.00 0.00 H new ATOM 0 HA GLU A 14 9.405 -2.272 -4.148 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.445 -4.716 -4.389 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.593 -4.562 -6.129 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.726 -3.100 -5.488 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.629 -4.008 -3.992 1.00 0.00 H new ATOM 198 N ASN A 15 10.420 -0.811 -5.777 1.00 0.00 N ATOM 199 CA ASN A 15 11.013 0.146 -6.679 1.00 0.00 C ATOM 200 C ASN A 15 11.808 -0.535 -7.775 1.00 0.00 C ATOM 201 O ASN A 15 12.967 -0.901 -7.578 1.00 0.00 O ATOM 202 CB ASN A 15 11.901 1.115 -5.919 1.00 0.00 C ATOM 203 CG ASN A 15 11.523 2.547 -6.199 1.00 0.00 C ATOM 204 OD1 ASN A 15 10.241 2.842 -6.048 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 12.365 3.375 -6.544 1.00 0.00 N flip ATOM 0 H ASN A 15 10.577 -0.608 -4.790 1.00 0.00 H new ATOM 0 HA ASN A 15 10.199 0.699 -7.148 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.823 0.919 -4.850 1.00 0.00 H new ATOM 0 HB3 ASN A 15 12.942 0.951 -6.198 1.00 0.00 H new ATOM 0 HD21 ASN A 15 13.341 3.097 -6.646 1.00 0.00 H new ATOM 0 HD22 ASN A 15 12.087 4.339 -6.728 1.00 0.00 H new ATOM 212 N PRO A 16 11.213 -0.680 -8.968 1.00 0.00 N ATOM 213 CA PRO A 16 11.902 -1.283 -10.105 1.00 0.00 C ATOM 214 C PRO A 16 13.047 -0.387 -10.546 1.00 0.00 C ATOM 215 O PRO A 16 13.722 -0.637 -11.544 1.00 0.00 O ATOM 216 CB PRO A 16 10.819 -1.368 -11.185 1.00 0.00 C ATOM 217 CG PRO A 16 9.829 -0.315 -10.813 1.00 0.00 C ATOM 218 CD PRO A 16 9.852 -0.233 -9.312 1.00 0.00 C ATOM 0 HA PRO A 16 12.339 -2.256 -9.883 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.234 -1.189 -12.177 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.358 -2.355 -11.206 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.093 0.644 -11.260 1.00 0.00 H new ATOM 0 HG3 PRO A 16 8.833 -0.571 -11.174 1.00 0.00 H new ATOM 0 HD2 PRO A 16 9.661 0.781 -8.962 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.093 -0.873 -8.863 1.00 0.00 H new ATOM 226 N PHE A 17 13.238 0.665 -9.762 1.00 0.00 N ATOM 227 CA PHE A 17 14.273 1.653 -9.993 1.00 0.00 C ATOM 228 C PHE A 17 15.432 1.447 -9.028 1.00 0.00 C ATOM 229 O PHE A 17 16.580 1.273 -9.438 1.00 0.00 O ATOM 230 CB PHE A 17 13.690 3.050 -9.794 1.00 0.00 C ATOM 231 CG PHE A 17 14.406 4.109 -10.568 1.00 0.00 C ATOM 232 CD1 PHE A 17 15.655 3.859 -11.104 1.00 0.00 C ATOM 233 CD2 PHE A 17 13.823 5.347 -10.771 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.315 4.829 -11.835 1.00 0.00 C ATOM 235 CE2 PHE A 17 14.477 6.324 -11.497 1.00 0.00 C ATOM 236 CZ PHE A 17 15.725 6.063 -12.032 1.00 0.00 C ATOM 0 H PHE A 17 12.669 0.855 -8.937 1.00 0.00 H new ATOM 0 HA PHE A 17 14.642 1.545 -11.013 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.640 3.043 -10.088 1.00 0.00 H new ATOM 0 HB3 PHE A 17 13.722 3.301 -8.734 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.120 2.896 -10.950 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.846 5.552 -10.358 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.290 4.623 -12.251 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.015 7.289 -11.646 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.238 6.823 -12.603 1.00 0.00 H new ATOM 246 N PHE A 18 15.115 1.476 -7.738 1.00 0.00 N ATOM 247 CA PHE A 18 16.114 1.302 -6.695 1.00 0.00 C ATOM 248 C PHE A 18 16.310 -0.173 -6.367 1.00 0.00 C ATOM 249 O PHE A 18 17.148 -0.531 -5.540 1.00 0.00 O ATOM 250 CB PHE A 18 15.701 2.081 -5.450 1.00 0.00 C ATOM 251 CG PHE A 18 15.061 3.401 -5.778 1.00 0.00 C ATOM 252 CD1 PHE A 18 15.291 3.997 -7.006 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.241 4.046 -4.868 1.00 0.00 C ATOM 254 CE1 PHE A 18 14.715 5.212 -7.323 1.00 0.00 C ATOM 255 CE2 PHE A 18 13.663 5.264 -5.179 1.00 0.00 C ATOM 256 CZ PHE A 18 13.901 5.847 -6.407 1.00 0.00 C ATOM 0 H PHE A 18 14.167 1.619 -7.390 1.00 0.00 H new ATOM 0 HA PHE A 18 17.066 1.690 -7.056 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.005 1.480 -4.864 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.578 2.252 -4.826 1.00 0.00 H new ATOM 0 HD1 PHE A 18 15.929 3.506 -7.726 1.00 0.00 H new ATOM 0 HD2 PHE A 18 14.051 3.594 -3.906 1.00 0.00 H new ATOM 0 HE1 PHE A 18 14.901 5.664 -8.286 1.00 0.00 H new ATOM 0 HE2 PHE A 18 13.026 5.758 -4.461 1.00 0.00 H new ATOM 0 HZ PHE A 18 13.451 6.798 -6.651 1.00 0.00 H new ATOM 266 N SER A 19 15.531 -1.024 -7.026 1.00 0.00 N ATOM 267 CA SER A 19 15.621 -2.463 -6.811 1.00 0.00 C ATOM 268 C SER A 19 17.017 -2.970 -7.148 1.00 0.00 C ATOM 269 O SER A 19 17.278 -3.407 -8.269 1.00 0.00 O ATOM 270 CB SER A 19 14.581 -3.197 -7.658 1.00 0.00 C ATOM 271 OG SER A 19 13.353 -3.319 -6.961 1.00 0.00 O ATOM 0 H SER A 19 14.831 -0.742 -7.713 1.00 0.00 H new ATOM 0 HA SER A 19 15.422 -2.662 -5.758 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.421 -2.658 -8.592 1.00 0.00 H new ATOM 0 HB3 SER A 19 14.954 -4.187 -7.921 1.00 0.00 H new ATOM 0 HG SER A 19 12.995 -2.427 -6.771 1.00 0.00 H new ATOM 277 N GLN A 20 17.911 -2.904 -6.169 1.00 0.00 N ATOM 278 CA GLN A 20 19.285 -3.350 -6.353 1.00 0.00 C ATOM 279 C GLN A 20 19.541 -4.642 -5.588 1.00 0.00 C ATOM 280 O GLN A 20 18.878 -4.920 -4.590 1.00 0.00 O ATOM 281 CB GLN A 20 20.257 -2.268 -5.880 1.00 0.00 C ATOM 282 CG GLN A 20 19.935 -1.718 -4.499 1.00 0.00 C ATOM 283 CD GLN A 20 21.148 -1.109 -3.820 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.817 -1.760 -3.017 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.435 0.149 -4.138 1.00 0.00 N ATOM 0 H GLN A 20 17.707 -2.544 -5.237 1.00 0.00 H new ATOM 0 HA GLN A 20 19.443 -3.537 -7.415 1.00 0.00 H new ATOM 0 HB2 GLN A 20 21.267 -2.678 -5.872 1.00 0.00 H new ATOM 0 HB3 GLN A 20 20.252 -1.448 -6.598 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.153 -0.963 -4.585 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.537 -2.519 -3.876 1.00 0.00 H new ATOM 0 HE21 GLN A 20 20.853 0.651 -4.809 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.237 0.613 -3.711 1.00 0.00 H new ATOM 294 N PRO A 21 20.517 -5.444 -6.042 1.00 0.00 N ATOM 295 CA PRO A 21 20.868 -6.706 -5.388 1.00 0.00 C ATOM 296 C PRO A 21 21.244 -6.485 -3.928 1.00 0.00 C ATOM 297 O PRO A 21 22.396 -6.660 -3.533 1.00 0.00 O ATOM 298 CB PRO A 21 22.073 -7.211 -6.189 1.00 0.00 C ATOM 299 CG PRO A 21 21.985 -6.512 -7.502 1.00 0.00 C ATOM 300 CD PRO A 21 21.359 -5.175 -7.218 1.00 0.00 C ATOM 0 HA PRO A 21 20.039 -7.414 -5.376 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.009 -6.980 -5.681 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.037 -8.293 -6.315 1.00 0.00 H new ATOM 0 HG2 PRO A 21 22.972 -6.394 -7.948 1.00 0.00 H new ATOM 0 HG3 PRO A 21 21.382 -7.083 -8.208 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.111 -4.414 -7.010 1.00 0.00 H new ATOM 0 HD3 PRO A 21 20.770 -4.818 -8.063 1.00 0.00 H new ATOM 308 N GLY A 22 20.256 -6.079 -3.140 1.00 0.00 N ATOM 309 CA GLY A 22 20.477 -5.810 -1.733 1.00 0.00 C ATOM 310 C GLY A 22 19.550 -4.732 -1.218 1.00 0.00 C ATOM 311 O GLY A 22 19.390 -4.561 -0.010 1.00 0.00 O ATOM 0 H GLY A 22 19.297 -5.930 -3.455 1.00 0.00 H new ATOM 0 HA2 GLY A 22 20.326 -6.725 -1.159 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.512 -5.504 -1.579 1.00 0.00 H new ATOM 315 N ALA A 23 18.938 -4.001 -2.143 1.00 0.00 N ATOM 316 CA ALA A 23 18.021 -2.931 -1.784 1.00 0.00 C ATOM 317 C ALA A 23 16.933 -2.786 -2.821 1.00 0.00 C ATOM 318 O ALA A 23 17.124 -2.208 -3.890 1.00 0.00 O ATOM 319 CB ALA A 23 18.778 -1.629 -1.598 1.00 0.00 C ATOM 0 H ALA A 23 19.062 -4.132 -3.147 1.00 0.00 H new ATOM 0 HA ALA A 23 17.544 -3.186 -0.838 1.00 0.00 H new ATOM 0 HB1 ALA A 23 18.079 -0.837 -1.330 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.515 -1.747 -0.804 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.284 -1.367 -2.527 1.00 0.00 H new ATOM 325 N PRO A 24 15.783 -3.361 -2.503 1.00 0.00 N ATOM 326 CA PRO A 24 14.619 -3.389 -3.349 1.00 0.00 C ATOM 327 C PRO A 24 13.528 -2.430 -2.918 1.00 0.00 C ATOM 328 O PRO A 24 12.445 -2.850 -2.514 1.00 0.00 O ATOM 329 CB PRO A 24 14.182 -4.832 -3.146 1.00 0.00 C ATOM 330 CG PRO A 24 14.534 -5.139 -1.715 1.00 0.00 C ATOM 331 CD PRO A 24 15.526 -4.099 -1.270 1.00 0.00 C ATOM 0 HA PRO A 24 14.822 -3.086 -4.376 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.114 -4.951 -3.326 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.698 -5.503 -3.833 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.644 -5.116 -1.086 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.960 -6.139 -1.629 1.00 0.00 H new ATOM 0 HD2 PRO A 24 15.118 -3.456 -0.490 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.434 -4.549 -0.870 1.00 0.00 H new ATOM 339 N ILE A 25 13.819 -1.146 -3.014 1.00 0.00 N ATOM 340 CA ILE A 25 12.879 -0.124 -2.659 1.00 0.00 C ATOM 341 C ILE A 25 11.461 -0.452 -3.094 1.00 0.00 C ATOM 342 O ILE A 25 11.195 -1.530 -3.620 1.00 0.00 O ATOM 343 CB ILE A 25 13.327 1.197 -3.256 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.593 1.605 -2.547 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.255 2.237 -3.041 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.419 1.495 -1.056 1.00 0.00 C ATOM 0 H ILE A 25 14.718 -0.792 -3.342 1.00 0.00 H new ATOM 0 HA ILE A 25 12.858 -0.056 -1.571 1.00 0.00 H new ATOM 0 HB ILE A 25 13.503 1.102 -4.327 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.419 0.971 -2.871 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.853 2.629 -2.814 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.577 3.186 -3.470 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.333 1.915 -3.525 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.079 2.363 -1.973 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.342 1.793 -0.559 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.607 2.148 -0.735 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.182 0.464 -0.792 1.00 0.00 H new ATOM 358 N LEU A 26 10.533 0.460 -2.803 1.00 0.00 N ATOM 359 CA LEU A 26 9.133 0.235 -3.086 1.00 0.00 C ATOM 360 C LEU A 26 8.370 1.481 -3.412 1.00 0.00 C ATOM 361 O LEU A 26 8.922 2.533 -3.724 1.00 0.00 O ATOM 362 CB LEU A 26 8.538 -0.362 -1.846 1.00 0.00 C ATOM 363 CG LEU A 26 9.591 -0.977 -0.967 1.00 0.00 C ATOM 364 CD1 LEU A 26 9.425 -0.536 0.470 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.602 -2.486 -1.097 1.00 0.00 C ATOM 0 H LEU A 26 10.736 1.361 -2.370 1.00 0.00 H new ATOM 0 HA LEU A 26 9.066 -0.408 -3.964 1.00 0.00 H new ATOM 0 HB2 LEU A 26 8.004 0.409 -1.290 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.805 -1.120 -2.122 1.00 0.00 H new ATOM 0 HG LEU A 26 10.563 -0.619 -1.306 1.00 0.00 H new ATOM 0 HD11 LEU A 26 10.200 -0.996 1.084 1.00 0.00 H new ATOM 0 HD12 LEU A 26 9.511 0.549 0.530 1.00 0.00 H new ATOM 0 HD13 LEU A 26 8.444 -0.843 0.834 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.374 -2.901 -0.449 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.630 -2.884 -0.804 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.810 -2.761 -2.131 1.00 0.00 H new ATOM 377 N GLN A 27 7.071 1.315 -3.314 1.00 0.00 N ATOM 378 CA GLN A 27 6.134 2.394 -3.573 1.00 0.00 C ATOM 379 C GLN A 27 4.708 1.865 -3.683 1.00 0.00 C ATOM 380 O GLN A 27 4.076 1.981 -4.733 1.00 0.00 O ATOM 381 CB GLN A 27 6.534 3.131 -4.852 1.00 0.00 C ATOM 382 CG GLN A 27 5.613 4.285 -5.210 1.00 0.00 C ATOM 383 CD GLN A 27 5.660 5.405 -4.187 1.00 0.00 C ATOM 384 OE1 GLN A 27 6.019 5.188 -3.030 1.00 0.00 O ATOM 385 NE2 GLN A 27 5.300 6.610 -4.611 1.00 0.00 N ATOM 0 H GLN A 27 6.631 0.432 -3.054 1.00 0.00 H new ATOM 0 HA GLN A 27 6.167 3.091 -2.736 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.549 3.511 -4.739 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.550 2.421 -5.679 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.892 4.678 -6.188 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.590 3.917 -5.294 1.00 0.00 H new ATOM 0 HE21 GLN A 27 5.009 6.744 -5.579 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.314 7.402 -3.968 1.00 0.00 H new ATOM 394 N CYS A 28 4.205 1.286 -2.591 1.00 0.00 N ATOM 395 CA CYS A 28 2.848 0.747 -2.566 1.00 0.00 C ATOM 396 C CYS A 28 1.961 1.518 -3.537 1.00 0.00 C ATOM 397 O CYS A 28 1.497 2.616 -3.232 1.00 0.00 O ATOM 398 CB CYS A 28 2.264 0.804 -1.151 1.00 0.00 C ATOM 399 SG CYS A 28 1.121 -0.558 -0.759 1.00 0.00 S ATOM 0 H CYS A 28 4.717 1.179 -1.715 1.00 0.00 H new ATOM 0 HA CYS A 28 2.887 -0.298 -2.875 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.083 0.794 -0.432 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.740 1.751 -1.025 1.00 0.00 H new ATOM 404 N MET A 29 1.747 0.944 -4.718 1.00 0.00 N ATOM 405 CA MET A 29 0.934 1.591 -5.740 1.00 0.00 C ATOM 406 C MET A 29 -0.475 1.874 -5.222 1.00 0.00 C ATOM 407 O MET A 29 -0.648 2.637 -4.272 1.00 0.00 O ATOM 408 CB MET A 29 0.889 0.730 -7.005 1.00 0.00 C ATOM 409 CG MET A 29 0.290 1.440 -8.212 1.00 0.00 C ATOM 410 SD MET A 29 0.761 3.178 -8.303 1.00 0.00 S ATOM 411 CE MET A 29 2.512 3.039 -8.650 1.00 0.00 C ATOM 0 H MET A 29 2.124 0.036 -4.989 1.00 0.00 H new ATOM 0 HA MET A 29 1.393 2.548 -5.989 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.901 0.408 -7.250 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.309 -0.170 -6.800 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.610 0.933 -9.122 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.797 1.364 -8.170 1.00 0.00 H new ATOM 0 HE1 MET A 29 2.946 4.035 -8.735 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.001 2.497 -7.841 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.656 2.500 -9.586 1.00 0.00 H new ATOM 894 N VAL A 61 -1.669 5.047 1.332 1.00 0.00 N ATOM 895 CA VAL A 61 -0.444 5.835 1.430 1.00 0.00 C ATOM 896 C VAL A 61 0.486 5.227 2.472 1.00 0.00 C ATOM 897 O VAL A 61 0.673 5.785 3.553 1.00 0.00 O ATOM 898 CB VAL A 61 -0.737 7.298 1.810 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.407 7.370 3.173 1.00 0.00 C ATOM 900 CG2 VAL A 61 0.542 8.121 1.793 1.00 0.00 C ATOM 0 HA VAL A 61 0.032 5.822 0.449 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.420 7.717 1.071 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.607 8.411 3.426 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.346 6.816 3.147 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.750 6.934 3.925 1.00 0.00 H new ATOM 0 HG21 VAL A 61 0.315 9.152 2.064 1.00 0.00 H new ATOM 0 HG22 VAL A 61 1.252 7.706 2.509 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.977 8.096 0.794 1.00 0.00 H new ATOM 910 N ALA A 62 1.057 4.074 2.135 1.00 0.00 N ATOM 911 CA ALA A 62 1.961 3.359 3.028 1.00 0.00 C ATOM 912 C ALA A 62 1.721 3.699 4.493 1.00 0.00 C ATOM 913 O ALA A 62 2.097 4.775 4.964 1.00 0.00 O ATOM 914 CB ALA A 62 3.406 3.644 2.667 1.00 0.00 C ATOM 0 H ALA A 62 0.906 3.611 1.239 1.00 0.00 H new ATOM 0 HA ALA A 62 1.754 2.297 2.897 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.064 3.101 3.345 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.595 3.323 1.643 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.598 4.713 2.753 1.00 0.00 H new ATOM 920 N LYS A 63 1.133 2.759 5.222 1.00 0.00 N ATOM 921 CA LYS A 63 0.887 2.938 6.643 1.00 0.00 C ATOM 922 C LYS A 63 2.197 3.269 7.325 1.00 0.00 C ATOM 923 O LYS A 63 2.280 4.157 8.174 1.00 0.00 O ATOM 924 CB LYS A 63 0.315 1.658 7.245 1.00 0.00 C ATOM 925 CG LYS A 63 -0.359 1.871 8.592 1.00 0.00 C ATOM 926 CD LYS A 63 -0.789 0.556 9.220 1.00 0.00 C ATOM 927 CE LYS A 63 -2.248 0.250 8.926 1.00 0.00 C ATOM 928 NZ LYS A 63 -3.165 1.184 9.636 1.00 0.00 N ATOM 0 H LYS A 63 0.818 1.863 4.849 1.00 0.00 H new ATOM 0 HA LYS A 63 0.170 3.746 6.787 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.407 1.230 6.550 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.118 0.929 7.360 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.326 2.388 9.264 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -1.229 2.516 8.466 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -0.163 -0.252 8.841 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -0.635 0.599 10.298 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -2.423 0.315 7.852 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.471 -0.774 9.224 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.100 0.740 9.740 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -2.778 1.402 10.576 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -3.258 2.063 9.088 1.00 0.00 H new ATOM 942 N SER A 64 3.224 2.541 6.913 1.00 0.00 N ATOM 943 CA SER A 64 4.564 2.724 7.431 1.00 0.00 C ATOM 944 C SER A 64 5.547 2.676 6.278 1.00 0.00 C ATOM 945 O SER A 64 5.416 1.855 5.372 1.00 0.00 O ATOM 946 CB SER A 64 4.900 1.655 8.473 1.00 0.00 C ATOM 947 OG SER A 64 3.733 1.215 9.147 1.00 0.00 O ATOM 0 H SER A 64 3.148 1.807 6.209 1.00 0.00 H new ATOM 0 HA SER A 64 4.629 3.693 7.926 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.384 0.808 7.987 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.611 2.057 9.195 1.00 0.00 H new ATOM 0 HG SER A 64 3.974 0.531 9.806 1.00 0.00 H new ATOM 953 N TYR A 65 6.504 3.583 6.291 1.00 0.00 N ATOM 954 CA TYR A 65 7.476 3.660 5.218 1.00 0.00 C ATOM 955 C TYR A 65 8.896 3.611 5.728 1.00 0.00 C ATOM 956 O TYR A 65 9.167 3.923 6.887 1.00 0.00 O ATOM 957 CB TYR A 65 7.293 4.965 4.464 1.00 0.00 C ATOM 958 CG TYR A 65 6.985 6.138 5.367 1.00 0.00 C ATOM 959 CD1 TYR A 65 8.008 6.844 5.987 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.675 6.534 5.605 1.00 0.00 C ATOM 961 CE1 TYR A 65 7.735 7.914 6.820 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.394 7.605 6.435 1.00 0.00 C ATOM 963 CZ TYR A 65 6.427 8.290 7.040 1.00 0.00 C ATOM 964 OH TYR A 65 6.149 9.355 7.869 1.00 0.00 O ATOM 0 H TYR A 65 6.629 4.275 7.030 1.00 0.00 H new ATOM 0 HA TYR A 65 7.309 2.799 4.571 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.199 5.179 3.897 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.485 4.849 3.742 1.00 0.00 H new ATOM 0 HD1 TYR A 65 9.034 6.553 5.816 1.00 0.00 H new ATOM 0 HD2 TYR A 65 4.864 5.998 5.135 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.542 8.452 7.295 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.371 7.903 6.608 1.00 0.00 H new ATOM 0 HH TYR A 65 5.179 9.489 7.916 1.00 0.00 H new ATOM 974 N ASN A 66 9.810 3.283 4.828 1.00 0.00 N ATOM 975 CA ASN A 66 11.227 3.275 5.181 1.00 0.00 C ATOM 976 C ASN A 66 11.957 4.143 4.190 1.00 0.00 C ATOM 977 O ASN A 66 13.141 3.965 3.900 1.00 0.00 O ATOM 978 CB ASN A 66 11.808 1.864 5.203 1.00 0.00 C ATOM 979 CG ASN A 66 12.614 1.585 6.456 1.00 0.00 C ATOM 980 OD1 ASN A 66 12.058 1.320 7.521 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.936 1.642 6.332 1.00 0.00 N ATOM 0 H ASN A 66 9.605 3.023 3.863 1.00 0.00 H new ATOM 0 HA ASN A 66 11.347 3.666 6.191 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.997 1.140 5.129 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.443 1.723 4.328 1.00 0.00 H new ATOM 0 HD21 ASN A 66 14.532 1.462 7.140 1.00 0.00 H new ATOM 0 HD22 ASN A 66 14.354 1.866 5.429 1.00 0.00 H new ATOM 988 N ARG A 67 11.188 5.079 3.680 1.00 0.00 N ATOM 989 CA ARG A 67 11.642 6.043 2.692 1.00 0.00 C ATOM 990 C ARG A 67 13.146 5.979 2.508 1.00 0.00 C ATOM 991 O ARG A 67 13.915 6.147 3.455 1.00 0.00 O ATOM 992 CB ARG A 67 11.222 7.448 3.102 1.00 0.00 C ATOM 993 CG ARG A 67 10.535 8.235 1.998 1.00 0.00 C ATOM 994 CD ARG A 67 10.728 9.732 2.180 1.00 0.00 C ATOM 995 NE ARG A 67 10.108 10.220 3.411 1.00 0.00 N ATOM 996 CZ ARG A 67 9.408 11.349 3.491 1.00 0.00 C ATOM 997 NH1 ARG A 67 9.251 12.118 2.422 1.00 0.00 N ATOM 998 NH2 ARG A 67 8.872 11.714 4.646 1.00 0.00 N ATOM 0 H ARG A 67 10.210 5.197 3.943 1.00 0.00 H new ATOM 0 HA ARG A 67 11.177 5.793 1.738 1.00 0.00 H new ATOM 0 HB2 ARG A 67 10.550 7.380 3.958 1.00 0.00 H new ATOM 0 HB3 ARG A 67 12.103 7.998 3.432 1.00 0.00 H new ATOM 0 HG2 ARG A 67 10.933 7.930 1.030 1.00 0.00 H new ATOM 0 HG3 ARG A 67 9.470 8.002 1.992 1.00 0.00 H new ATOM 0 HD2 ARG A 67 11.794 9.961 2.196 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.302 10.259 1.326 1.00 0.00 H new ATOM 0 HE ARG A 67 10.218 9.662 4.258 1.00 0.00 H new ATOM 0 HH11 ARG A 67 9.668 11.845 1.532 1.00 0.00 H new ATOM 0 HH12 ARG A 67 8.713 12.982 2.490 1.00 0.00 H new ATOM 0 HH21 ARG A 67 8.996 11.130 5.473 1.00 0.00 H new ATOM 0 HH22 ARG A 67 8.335 12.579 4.708 1.00 0.00 H new ATOM 1012 N VAL A 68 13.550 5.744 1.276 1.00 0.00 N ATOM 1013 CA VAL A 68 14.960 5.660 0.938 1.00 0.00 C ATOM 1014 C VAL A 68 15.318 6.724 -0.077 1.00 0.00 C ATOM 1015 O VAL A 68 16.068 6.475 -1.018 1.00 0.00 O ATOM 1016 CB VAL A 68 15.344 4.266 0.381 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.667 3.154 1.177 1.00 0.00 C ATOM 1018 CG2 VAL A 68 14.995 4.141 -1.102 1.00 0.00 C ATOM 0 H VAL A 68 12.919 5.607 0.487 1.00 0.00 H new ATOM 0 HA VAL A 68 15.521 5.820 1.858 1.00 0.00 H new ATOM 0 HB VAL A 68 16.424 4.161 0.486 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.953 2.186 0.766 1.00 0.00 H new ATOM 0 HG12 VAL A 68 14.979 3.212 2.220 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.585 3.269 1.115 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.278 3.151 -1.460 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.923 4.283 -1.237 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.535 4.900 -1.668 1.00 0.00 H new ATOM 1028 N THR A 69 14.764 7.912 0.121 1.00 0.00 N ATOM 1029 CA THR A 69 15.005 9.026 -0.784 1.00 0.00 C ATOM 1030 C THR A 69 16.242 8.764 -1.623 1.00 0.00 C ATOM 1031 O THR A 69 17.341 8.599 -1.095 1.00 0.00 O ATOM 1032 CB THR A 69 15.166 10.341 -0.032 1.00 0.00 C ATOM 1033 OG1 THR A 69 13.954 10.715 0.600 1.00 0.00 O ATOM 1034 CG2 THR A 69 15.585 11.476 -0.943 1.00 0.00 C ATOM 0 H THR A 69 14.144 8.129 0.901 1.00 0.00 H new ATOM 0 HA THR A 69 14.134 9.112 -1.433 1.00 0.00 H new ATOM 0 HB THR A 69 15.947 10.170 0.709 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.082 11.561 1.078 1.00 0.00 H new ATOM 0 HG21 THR A 69 15.686 12.392 -0.360 1.00 0.00 H new ATOM 0 HG22 THR A 69 16.540 11.235 -1.409 1.00 0.00 H new ATOM 0 HG23 THR A 69 14.830 11.620 -1.716 1.00 0.00 H new ATOM 1042 N VAL A 70 16.050 8.699 -2.925 1.00 0.00 N ATOM 1043 CA VAL A 70 17.149 8.422 -3.835 1.00 0.00 C ATOM 1044 C VAL A 70 17.188 9.392 -4.998 1.00 0.00 C ATOM 1045 O VAL A 70 16.521 10.426 -4.998 1.00 0.00 O ATOM 1046 CB VAL A 70 17.061 6.996 -4.404 1.00 0.00 C ATOM 1047 CG1 VAL A 70 18.447 6.381 -4.514 1.00 0.00 C ATOM 1048 CG2 VAL A 70 16.159 6.127 -3.544 1.00 0.00 C ATOM 0 H VAL A 70 15.146 8.834 -3.378 1.00 0.00 H new ATOM 0 HA VAL A 70 18.058 8.533 -3.244 1.00 0.00 H new ATOM 0 HB VAL A 70 16.627 7.053 -5.402 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.366 5.372 -4.918 1.00 0.00 H new ATOM 0 HG12 VAL A 70 19.063 6.989 -5.176 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.906 6.340 -3.526 1.00 0.00 H new ATOM 0 HG21 VAL A 70 16.112 5.123 -3.965 1.00 0.00 H new ATOM 0 HG22 VAL A 70 16.560 6.077 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL A 70 15.158 6.557 -3.517 1.00 0.00 H new ATOM 1058 N MET A 71 17.992 9.036 -5.984 1.00 0.00 N ATOM 1059 CA MET A 71 18.159 9.843 -7.176 1.00 0.00 C ATOM 1060 C MET A 71 18.262 11.311 -6.820 1.00 0.00 C ATOM 1061 O MET A 71 19.010 11.700 -5.923 1.00 0.00 O ATOM 1062 CB MET A 71 16.993 9.643 -8.141 1.00 0.00 C ATOM 1063 CG MET A 71 16.639 8.197 -8.366 1.00 0.00 C ATOM 1064 SD MET A 71 17.152 7.599 -9.988 1.00 0.00 S ATOM 1065 CE MET A 71 18.878 8.077 -10.001 1.00 0.00 C ATOM 0 H MET A 71 18.546 8.180 -5.980 1.00 0.00 H new ATOM 0 HA MET A 71 19.082 9.523 -7.660 1.00 0.00 H new ATOM 0 HB2 MET A 71 16.119 10.167 -7.755 1.00 0.00 H new ATOM 0 HB3 MET A 71 17.242 10.101 -9.098 1.00 0.00 H new ATOM 0 HG2 MET A 71 17.109 7.588 -7.594 1.00 0.00 H new ATOM 0 HG3 MET A 71 15.562 8.070 -8.261 1.00 0.00 H new ATOM 0 HE1 MET A 71 19.383 7.594 -10.837 1.00 0.00 H new ATOM 0 HE2 MET A 71 18.955 9.159 -10.107 1.00 0.00 H new ATOM 0 HE3 MET A 71 19.348 7.769 -9.067 1.00 0.00 H new ATOM 1075 N GLY A 72 17.489 12.119 -7.527 1.00 0.00 N ATOM 1076 CA GLY A 72 17.480 13.533 -7.282 1.00 0.00 C ATOM 1077 C GLY A 72 16.555 13.908 -6.143 1.00 0.00 C ATOM 1078 O GLY A 72 15.893 14.945 -6.186 1.00 0.00 O ATOM 0 H GLY A 72 16.864 11.811 -8.272 1.00 0.00 H new ATOM 0 HA2 GLY A 72 18.492 13.867 -7.052 1.00 0.00 H new ATOM 0 HA3 GLY A 72 17.170 14.055 -8.187 1.00 0.00 H new ATOM 1082 N GLY A 73 16.499 13.055 -5.125 1.00 0.00 N ATOM 1083 CA GLY A 73 15.640 13.311 -3.992 1.00 0.00 C ATOM 1084 C GLY A 73 14.294 12.628 -4.133 1.00 0.00 C ATOM 1085 O GLY A 73 13.253 13.244 -3.908 1.00 0.00 O ATOM 0 H GLY A 73 17.036 12.190 -5.068 1.00 0.00 H new ATOM 0 HA2 GLY A 73 16.129 12.965 -3.081 1.00 0.00 H new ATOM 0 HA3 GLY A 73 15.492 14.386 -3.885 1.00 0.00 H new ATOM 1089 N PHE A 74 14.314 11.349 -4.507 1.00 0.00 N ATOM 1090 CA PHE A 74 13.083 10.586 -4.673 1.00 0.00 C ATOM 1091 C PHE A 74 12.549 10.155 -3.315 1.00 0.00 C ATOM 1092 O PHE A 74 13.162 10.439 -2.289 1.00 0.00 O ATOM 1093 CB PHE A 74 13.331 9.361 -5.557 1.00 0.00 C ATOM 1094 CG PHE A 74 13.280 9.663 -7.029 1.00 0.00 C ATOM 1095 CD1 PHE A 74 13.901 10.793 -7.537 1.00 0.00 C ATOM 1096 CD2 PHE A 74 12.610 8.821 -7.902 1.00 0.00 C ATOM 1097 CE1 PHE A 74 13.856 11.077 -8.888 1.00 0.00 C ATOM 1098 CE2 PHE A 74 12.562 9.100 -9.256 1.00 0.00 C ATOM 1099 CZ PHE A 74 13.186 10.230 -9.749 1.00 0.00 C ATOM 0 H PHE A 74 15.167 10.823 -4.699 1.00 0.00 H new ATOM 0 HA PHE A 74 12.341 11.220 -5.159 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.306 8.939 -5.314 1.00 0.00 H new ATOM 0 HB3 PHE A 74 12.587 8.599 -5.325 1.00 0.00 H new ATOM 0 HD1 PHE A 74 14.426 11.459 -6.869 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.120 7.937 -7.521 1.00 0.00 H new ATOM 0 HE1 PHE A 74 14.344 11.961 -9.271 1.00 0.00 H new ATOM 0 HE2 PHE A 74 12.038 8.436 -9.927 1.00 0.00 H new ATOM 0 HZ PHE A 74 13.150 10.450 -10.806 1.00 0.00 H new ATOM 1109 N LYS A 75 11.409 9.473 -3.307 1.00 0.00 N ATOM 1110 CA LYS A 75 10.813 9.017 -2.057 1.00 0.00 C ATOM 1111 C LYS A 75 9.906 7.807 -2.273 1.00 0.00 C ATOM 1112 O LYS A 75 8.823 7.921 -2.849 1.00 0.00 O ATOM 1113 CB LYS A 75 10.010 10.144 -1.403 1.00 0.00 C ATOM 1114 CG LYS A 75 10.817 11.400 -1.115 1.00 0.00 C ATOM 1115 CD LYS A 75 10.594 12.458 -2.183 1.00 0.00 C ATOM 1116 CE LYS A 75 9.523 13.453 -1.766 1.00 0.00 C ATOM 1117 NZ LYS A 75 9.991 14.349 -0.674 1.00 0.00 N ATOM 0 H LYS A 75 10.883 9.225 -4.145 1.00 0.00 H new ATOM 0 HA LYS A 75 11.630 8.721 -1.399 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.175 10.404 -2.053 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.585 9.777 -0.469 1.00 0.00 H new ATOM 0 HG2 LYS A 75 10.536 11.799 -0.140 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.877 11.150 -1.064 1.00 0.00 H new ATOM 0 HD2 LYS A 75 11.528 12.986 -2.374 1.00 0.00 H new ATOM 0 HD3 LYS A 75 10.302 11.978 -3.117 1.00 0.00 H new ATOM 0 HE2 LYS A 75 9.230 14.053 -2.627 1.00 0.00 H new ATOM 0 HE3 LYS A 75 8.635 12.913 -1.437 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 9.387 15.195 -0.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 9.939 13.845 0.234 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 10.975 14.634 -0.856 1.00 0.00 H new ATOM 1131 N VAL A 76 10.348 6.653 -1.786 1.00 0.00 N ATOM 1132 CA VAL A 76 9.576 5.417 -1.897 1.00 0.00 C ATOM 1133 C VAL A 76 9.023 5.050 -0.565 1.00 0.00 C ATOM 1134 O VAL A 76 8.533 3.939 -0.360 1.00 0.00 O ATOM 1135 CB VAL A 76 10.454 4.244 -2.366 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.798 4.405 -3.838 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.716 4.241 -1.509 1.00 0.00 C ATOM 0 H VAL A 76 11.242 6.546 -1.307 1.00 0.00 H new ATOM 0 HA VAL A 76 8.783 5.595 -2.623 1.00 0.00 H new ATOM 0 HB VAL A 76 9.926 3.297 -2.255 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.420 3.570 -4.160 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.881 4.422 -4.426 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.341 5.339 -3.985 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.363 3.419 -1.816 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.245 5.186 -1.636 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.444 4.116 -0.461 1.00 0.00 H new ATOM 1147 N GLU A 77 9.146 5.985 0.340 1.00 0.00 N ATOM 1148 CA GLU A 77 8.705 5.767 1.703 1.00 0.00 C ATOM 1149 C GLU A 77 8.827 4.289 1.967 1.00 0.00 C ATOM 1150 O GLU A 77 7.945 3.668 2.555 1.00 0.00 O ATOM 1151 CB GLU A 77 7.260 6.233 1.884 1.00 0.00 C ATOM 1152 CG GLU A 77 7.101 7.372 2.875 1.00 0.00 C ATOM 1153 CD GLU A 77 7.036 8.725 2.197 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.076 8.961 1.434 1.00 0.00 O ATOM 1155 OE2 GLU A 77 7.946 9.548 2.426 1.00 0.00 O ATOM 0 H GLU A 77 9.547 6.906 0.164 1.00 0.00 H new ATOM 0 HA GLU A 77 9.313 6.338 2.405 1.00 0.00 H new ATOM 0 HB2 GLU A 77 6.866 6.548 0.918 1.00 0.00 H new ATOM 0 HB3 GLU A 77 6.655 5.389 2.215 1.00 0.00 H new ATOM 0 HG2 GLU A 77 6.194 7.218 3.459 1.00 0.00 H new ATOM 0 HG3 GLU A 77 7.936 7.360 3.575 1.00 0.00 H new ATOM 1162 N ASN A 78 9.924 3.731 1.452 1.00 0.00 N ATOM 1163 CA ASN A 78 10.173 2.308 1.531 1.00 0.00 C ATOM 1164 C ASN A 78 8.948 1.676 2.125 1.00 0.00 C ATOM 1165 O ASN A 78 8.970 1.156 3.233 1.00 0.00 O ATOM 1166 CB ASN A 78 11.362 1.982 2.405 1.00 0.00 C ATOM 1167 CG ASN A 78 11.512 0.490 2.567 1.00 0.00 C ATOM 1168 OD1 ASN A 78 10.745 -0.158 3.272 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.513 -0.045 1.915 1.00 0.00 N ATOM 0 H ASN A 78 10.655 4.257 0.973 1.00 0.00 H new ATOM 0 HA ASN A 78 10.392 1.931 0.532 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.268 2.398 1.965 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.240 2.448 3.383 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.686 -1.048 1.979 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.120 0.541 1.343 1.00 0.00 H new ATOM 1174 N HIS A 79 7.859 1.818 1.416 1.00 0.00 N ATOM 1175 CA HIS A 79 6.593 1.350 1.917 1.00 0.00 C ATOM 1176 C HIS A 79 6.731 0.058 2.686 1.00 0.00 C ATOM 1177 O HIS A 79 6.911 -1.018 2.133 1.00 0.00 O ATOM 1178 CB HIS A 79 5.555 1.274 0.804 1.00 0.00 C ATOM 1179 CG HIS A 79 5.271 2.637 0.281 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.253 2.968 -0.581 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.931 3.780 0.546 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.328 4.283 -0.813 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.332 4.828 -0.149 1.00 0.00 N ATOM 0 H HIS A 79 7.822 2.252 0.494 1.00 0.00 H new ATOM 0 HA HIS A 79 6.227 2.083 2.636 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.918 0.635 -0.001 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.638 0.821 1.181 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.789 3.870 1.195 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.656 4.828 -1.459 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.610 5.809 -0.146 1.00 0.00 H new ATOM 1191 N THR A 80 6.666 0.208 3.990 1.00 0.00 N ATOM 1192 CA THR A 80 6.803 -0.916 4.900 1.00 0.00 C ATOM 1193 C THR A 80 5.442 -1.362 5.443 1.00 0.00 C ATOM 1194 O THR A 80 5.338 -2.378 6.131 1.00 0.00 O ATOM 1195 CB THR A 80 7.765 -0.530 6.021 1.00 0.00 C ATOM 1196 OG1 THR A 80 7.119 0.283 6.985 1.00 0.00 O ATOM 1197 CG2 THR A 80 8.975 0.232 5.502 1.00 0.00 C ATOM 0 H THR A 80 6.518 1.106 4.451 1.00 0.00 H new ATOM 0 HA THR A 80 7.213 -1.771 4.363 1.00 0.00 H new ATOM 0 HB THR A 80 8.096 -1.466 6.471 1.00 0.00 H new ATOM 0 HG1 THR A 80 7.284 -0.078 7.881 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.630 0.485 6.335 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.518 -0.389 4.789 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.645 1.147 5.009 1.00 0.00 H new ATOM 1205 N ALA A 81 4.401 -0.604 5.103 1.00 0.00 N ATOM 1206 CA ALA A 81 3.041 -0.910 5.514 1.00 0.00 C ATOM 1207 C ALA A 81 2.083 -0.047 4.706 1.00 0.00 C ATOM 1208 O ALA A 81 2.331 1.141 4.522 1.00 0.00 O ATOM 1209 CB ALA A 81 2.856 -0.673 7.007 1.00 0.00 C ATOM 0 H ALA A 81 4.482 0.239 4.534 1.00 0.00 H new ATOM 0 HA ALA A 81 2.833 -1.963 5.326 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.830 -0.909 7.289 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.541 -1.311 7.564 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.064 0.372 7.238 1.00 0.00 H new ATOM 1215 N CYS A 82 1.008 -0.640 4.204 1.00 0.00 N ATOM 1216 CA CYS A 82 0.046 0.108 3.400 1.00 0.00 C ATOM 1217 C CYS A 82 -1.316 0.170 4.089 1.00 0.00 C ATOM 1218 O CYS A 82 -1.655 -0.696 4.896 1.00 0.00 O ATOM 1219 CB CYS A 82 -0.103 -0.528 2.013 1.00 0.00 C ATOM 1220 SG CYS A 82 1.478 -0.935 1.204 1.00 0.00 S ATOM 0 H CYS A 82 0.780 -1.625 4.336 1.00 0.00 H new ATOM 0 HA CYS A 82 0.424 1.124 3.289 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -0.696 -1.438 2.105 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.662 0.153 1.371 1.00 0.00 H new ATOM 1225 N HIS A 83 -2.098 1.195 3.759 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.426 1.362 4.339 1.00 0.00 C ATOM 1227 C HIS A 83 -4.292 2.274 3.474 1.00 0.00 C ATOM 1228 O HIS A 83 -3.985 3.452 3.291 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.332 1.914 5.763 1.00 0.00 C ATOM 1230 CG HIS A 83 -3.230 3.406 5.834 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -2.427 4.277 5.177 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -4.014 4.169 6.672 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -2.740 5.536 5.628 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -3.701 5.444 6.528 1.00 0.00 N flip ATOM 0 H HIS A 83 -1.834 1.921 3.093 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.897 0.380 4.378 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.210 1.593 6.324 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.462 1.477 6.254 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -4.768 3.784 7.343 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.275 6.453 5.299 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -4.129 6.224 7.027 1.00 0.00 H new