USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=10 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= 0 K(o=-21,f=-23) USER MOD Set 1.2: A 79 HIS : no HE2:sc= -21.3! C(o=-21!,f=-25!) USER MOD Set 2.1: A 13 GLN : amide:sc= -4.85! C(o=-9.3!,f=-15!) USER MOD Set 2.2: A 29 MET CE :methyl 165:sc= -4.4! (180deg=-0.414) USER MOD Single : A 11 THR OG1 : rot -133:sc= -0.898! USER MOD Single : A 15 ASN :FLIP amide:sc= -11.4! C(o=-16!,f=-11!) USER MOD Single : A 19 SER OG : rot 180:sc= -0.0639 USER MOD Single : A 20 GLN : amide:sc= -0.238 X(o=-0.24,f=-0.016) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 SER OG : rot 180:sc= 0 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.0329 K(o=-0.033,f=-2.8!) USER MOD Single : A 69 THR OG1 : rot -54:sc= 0.0382 USER MOD Single : A 71 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -11.2! C(o=-11!,f=-13!) USER MOD Single : A 80 THR OG1 : rot 140:sc= -3.61 USER MOD Single : A 83 HIS :FLIP no HD1:sc= -1.67 F(o=-3.1!,f=-1.7) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.014 -3.475 -2.832 1.00 0.00 N ATOM 134 CA THR A 11 1.206 -4.134 -2.385 1.00 0.00 C ATOM 135 C THR A 11 2.386 -3.178 -2.494 1.00 0.00 C ATOM 136 O THR A 11 2.308 -2.043 -2.044 1.00 0.00 O ATOM 137 CB THR A 11 1.448 -5.411 -3.194 1.00 0.00 C ATOM 138 OG1 THR A 11 2.825 -5.732 -3.256 1.00 0.00 O ATOM 139 CG2 THR A 11 0.928 -5.334 -4.614 1.00 0.00 C ATOM 0 HA THR A 11 1.096 -4.418 -1.338 1.00 0.00 H new ATOM 0 HB THR A 11 0.894 -6.184 -2.662 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.069 -5.948 -4.180 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.134 -6.273 -5.128 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.147 -5.157 -4.599 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.423 -4.517 -5.139 1.00 0.00 H new ATOM 147 N LEU A 12 3.474 -3.634 -3.084 1.00 0.00 N ATOM 148 CA LEU A 12 4.655 -2.798 -3.235 1.00 0.00 C ATOM 149 C LEU A 12 5.383 -3.100 -4.530 1.00 0.00 C ATOM 150 O LEU A 12 5.725 -4.249 -4.809 1.00 0.00 O ATOM 151 CB LEU A 12 5.604 -3.005 -2.063 1.00 0.00 C ATOM 152 CG LEU A 12 5.290 -2.190 -0.810 1.00 0.00 C ATOM 153 CD1 LEU A 12 4.077 -2.756 -0.093 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.499 -2.183 0.097 1.00 0.00 C ATOM 0 H LEU A 12 3.567 -4.575 -3.466 1.00 0.00 H new ATOM 0 HA LEU A 12 4.322 -1.760 -3.257 1.00 0.00 H new ATOM 0 HB2 LEU A 12 5.601 -4.062 -1.798 1.00 0.00 H new ATOM 0 HB3 LEU A 12 6.615 -2.762 -2.390 1.00 0.00 H new ATOM 0 HG LEU A 12 5.055 -1.165 -1.096 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.870 -2.161 0.797 1.00 0.00 H new ATOM 0 HD12 LEU A 12 3.214 -2.726 -0.758 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.275 -3.788 0.198 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.279 -1.602 0.993 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.747 -3.206 0.380 1.00 0.00 H new ATOM 0 HD23 LEU A 12 7.344 -1.736 -0.427 1.00 0.00 H new ATOM 166 N GLN A 13 5.631 -2.061 -5.314 1.00 0.00 N ATOM 167 CA GLN A 13 6.335 -2.223 -6.574 1.00 0.00 C ATOM 168 C GLN A 13 7.811 -2.009 -6.381 1.00 0.00 C ATOM 169 O GLN A 13 8.464 -1.280 -7.128 1.00 0.00 O ATOM 170 CB GLN A 13 5.809 -1.261 -7.601 1.00 0.00 C ATOM 171 CG GLN A 13 4.378 -1.551 -7.981 1.00 0.00 C ATOM 172 CD GLN A 13 4.230 -1.949 -9.436 1.00 0.00 C ATOM 173 OE1 GLN A 13 4.196 -1.100 -10.327 1.00 0.00 O ATOM 174 NE2 GLN A 13 4.144 -3.252 -9.686 1.00 0.00 N ATOM 0 H GLN A 13 5.356 -1.102 -5.100 1.00 0.00 H new ATOM 0 HA GLN A 13 6.168 -3.240 -6.929 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.880 -0.245 -7.213 1.00 0.00 H new ATOM 0 HB3 GLN A 13 6.435 -1.307 -8.492 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.993 -2.351 -7.348 1.00 0.00 H new ATOM 0 HG3 GLN A 13 3.768 -0.669 -7.786 1.00 0.00 H new ATOM 0 HE21 GLN A 13 4.176 -3.922 -8.918 1.00 0.00 H new ATOM 0 HE22 GLN A 13 4.046 -3.582 -10.646 1.00 0.00 H new ATOM 183 N GLU A 14 8.299 -2.642 -5.347 1.00 0.00 N ATOM 184 CA GLU A 14 9.701 -2.558 -4.951 1.00 0.00 C ATOM 185 C GLU A 14 10.488 -1.671 -5.890 1.00 0.00 C ATOM 186 O GLU A 14 10.625 -1.943 -7.082 1.00 0.00 O ATOM 187 CB GLU A 14 10.360 -3.924 -4.876 1.00 0.00 C ATOM 188 CG GLU A 14 11.369 -4.046 -3.738 1.00 0.00 C ATOM 189 CD GLU A 14 11.493 -5.470 -3.228 1.00 0.00 C ATOM 190 OE1 GLU A 14 11.906 -6.348 -4.014 1.00 0.00 O ATOM 191 OE2 GLU A 14 11.178 -5.706 -2.043 1.00 0.00 O ATOM 0 H GLU A 14 7.737 -3.240 -4.742 1.00 0.00 H new ATOM 0 HA GLU A 14 9.709 -2.119 -3.953 1.00 0.00 H new ATOM 0 HB2 GLU A 14 9.590 -4.685 -4.752 1.00 0.00 H new ATOM 0 HB3 GLU A 14 10.862 -4.130 -5.821 1.00 0.00 H new ATOM 0 HG2 GLU A 14 12.344 -3.699 -4.081 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.069 -3.394 -2.918 1.00 0.00 H new ATOM 198 N ASN A 15 11.001 -0.615 -5.317 1.00 0.00 N ATOM 199 CA ASN A 15 11.789 0.362 -6.034 1.00 0.00 C ATOM 200 C ASN A 15 13.015 -0.281 -6.676 1.00 0.00 C ATOM 201 O ASN A 15 13.995 -0.586 -5.995 1.00 0.00 O ATOM 202 CB ASN A 15 12.212 1.451 -5.069 1.00 0.00 C ATOM 203 CG ASN A 15 11.884 2.838 -5.563 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.258 3.829 -4.771 1.00 0.00 O flip ATOM 205 ND2 ASN A 15 11.309 3.017 -6.636 1.00 0.00 N flip ATOM 0 H ASN A 15 10.884 -0.403 -4.326 1.00 0.00 H new ATOM 0 HA ASN A 15 11.185 0.788 -6.835 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.722 1.288 -4.109 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.286 1.378 -4.895 1.00 0.00 H new ATOM 0 HD21 ASN A 15 11.041 2.218 -7.211 1.00 0.00 H new ATOM 0 HD22 ASN A 15 11.100 3.964 -6.951 1.00 0.00 H new ATOM 212 N PRO A 16 12.977 -0.496 -8.000 1.00 0.00 N ATOM 213 CA PRO A 16 14.086 -1.103 -8.740 1.00 0.00 C ATOM 214 C PRO A 16 15.251 -0.140 -8.921 1.00 0.00 C ATOM 215 O PRO A 16 16.146 -0.370 -9.733 1.00 0.00 O ATOM 216 CB PRO A 16 13.472 -1.462 -10.104 1.00 0.00 C ATOM 217 CG PRO A 16 12.007 -1.174 -9.987 1.00 0.00 C ATOM 218 CD PRO A 16 11.857 -0.167 -8.884 1.00 0.00 C ATOM 0 HA PRO A 16 14.499 -1.962 -8.211 1.00 0.00 H new ATOM 0 HB2 PRO A 16 13.923 -0.872 -10.902 1.00 0.00 H new ATOM 0 HB3 PRO A 16 13.645 -2.511 -10.346 1.00 0.00 H new ATOM 0 HG2 PRO A 16 11.612 -0.783 -10.925 1.00 0.00 H new ATOM 0 HG3 PRO A 16 11.450 -2.083 -9.761 1.00 0.00 H new ATOM 0 HD2 PRO A 16 11.921 0.855 -9.256 1.00 0.00 H new ATOM 0 HD3 PRO A 16 10.897 -0.262 -8.376 1.00 0.00 H new ATOM 226 N PHE A 17 15.227 0.938 -8.152 1.00 0.00 N ATOM 227 CA PHE A 17 16.268 1.952 -8.204 1.00 0.00 C ATOM 228 C PHE A 17 17.051 1.976 -6.900 1.00 0.00 C ATOM 229 O PHE A 17 18.282 1.936 -6.888 1.00 0.00 O ATOM 230 CB PHE A 17 15.645 3.326 -8.443 1.00 0.00 C ATOM 231 CG PHE A 17 16.657 4.413 -8.645 1.00 0.00 C ATOM 232 CD1 PHE A 17 17.477 4.407 -9.759 1.00 0.00 C ATOM 233 CD2 PHE A 17 16.785 5.438 -7.723 1.00 0.00 C ATOM 234 CE1 PHE A 17 18.411 5.407 -9.954 1.00 0.00 C ATOM 235 CE2 PHE A 17 17.718 6.440 -7.911 1.00 0.00 C ATOM 236 CZ PHE A 17 18.532 6.425 -9.028 1.00 0.00 C ATOM 0 H PHE A 17 14.488 1.134 -7.477 1.00 0.00 H new ATOM 0 HA PHE A 17 16.945 1.710 -9.023 1.00 0.00 H new ATOM 0 HB2 PHE A 17 14.998 3.276 -9.318 1.00 0.00 H new ATOM 0 HB3 PHE A 17 15.012 3.582 -7.593 1.00 0.00 H new ATOM 0 HD1 PHE A 17 17.386 3.612 -10.484 1.00 0.00 H new ATOM 0 HD2 PHE A 17 16.150 5.455 -6.849 1.00 0.00 H new ATOM 0 HE1 PHE A 17 19.045 5.393 -10.828 1.00 0.00 H new ATOM 0 HE2 PHE A 17 17.811 7.235 -7.185 1.00 0.00 H new ATOM 0 HZ PHE A 17 19.261 7.208 -9.177 1.00 0.00 H new ATOM 246 N PHE A 18 16.311 2.053 -5.804 1.00 0.00 N ATOM 247 CA PHE A 18 16.893 2.096 -4.473 1.00 0.00 C ATOM 248 C PHE A 18 17.297 0.702 -4.001 1.00 0.00 C ATOM 249 O PHE A 18 17.975 0.555 -2.988 1.00 0.00 O ATOM 250 CB PHE A 18 15.879 2.689 -3.502 1.00 0.00 C ATOM 251 CG PHE A 18 16.444 3.756 -2.612 1.00 0.00 C ATOM 252 CD1 PHE A 18 16.811 4.981 -3.137 1.00 0.00 C ATOM 253 CD2 PHE A 18 16.612 3.531 -1.256 1.00 0.00 C ATOM 254 CE1 PHE A 18 17.338 5.969 -2.326 1.00 0.00 C ATOM 255 CE2 PHE A 18 17.141 4.512 -0.439 1.00 0.00 C ATOM 256 CZ PHE A 18 17.505 5.733 -0.975 1.00 0.00 C ATOM 0 H PHE A 18 15.292 2.087 -5.813 1.00 0.00 H new ATOM 0 HA PHE A 18 17.789 2.716 -4.507 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.047 3.106 -4.070 1.00 0.00 H new ATOM 0 HB3 PHE A 18 15.473 1.890 -2.882 1.00 0.00 H new ATOM 0 HD1 PHE A 18 16.685 5.168 -4.193 1.00 0.00 H new ATOM 0 HD2 PHE A 18 16.327 2.579 -0.833 1.00 0.00 H new ATOM 0 HE1 PHE A 18 17.618 6.923 -2.748 1.00 0.00 H new ATOM 0 HE2 PHE A 18 17.270 4.325 0.617 1.00 0.00 H new ATOM 0 HZ PHE A 18 17.919 6.501 -0.339 1.00 0.00 H new ATOM 266 N SER A 19 16.863 -0.316 -4.732 1.00 0.00 N ATOM 267 CA SER A 19 17.169 -1.698 -4.380 1.00 0.00 C ATOM 268 C SER A 19 18.666 -1.908 -4.176 1.00 0.00 C ATOM 269 O SER A 19 19.430 -1.983 -5.138 1.00 0.00 O ATOM 270 CB SER A 19 16.649 -2.647 -5.463 1.00 0.00 C ATOM 271 OG SER A 19 15.499 -3.346 -5.018 1.00 0.00 O ATOM 0 H SER A 19 16.297 -0.211 -5.574 1.00 0.00 H new ATOM 0 HA SER A 19 16.669 -1.918 -3.437 1.00 0.00 H new ATOM 0 HB2 SER A 19 16.409 -2.081 -6.363 1.00 0.00 H new ATOM 0 HB3 SER A 19 17.429 -3.359 -5.733 1.00 0.00 H new ATOM 0 HG SER A 19 15.185 -3.944 -5.728 1.00 0.00 H new ATOM 277 N GLN A 20 19.072 -2.014 -2.915 1.00 0.00 N ATOM 278 CA GLN A 20 20.474 -2.230 -2.570 1.00 0.00 C ATOM 279 C GLN A 20 20.631 -3.494 -1.729 1.00 0.00 C ATOM 280 O GLN A 20 19.650 -4.035 -1.218 1.00 0.00 O ATOM 281 CB GLN A 20 21.039 -1.028 -1.809 1.00 0.00 C ATOM 282 CG GLN A 20 20.281 0.264 -2.062 1.00 0.00 C ATOM 283 CD GLN A 20 21.039 1.493 -1.599 1.00 0.00 C ATOM 284 OE1 GLN A 20 20.517 2.309 -0.839 1.00 0.00 O ATOM 285 NE2 GLN A 20 22.277 1.634 -2.058 1.00 0.00 N ATOM 0 H GLN A 20 18.447 -1.954 -2.111 1.00 0.00 H new ATOM 0 HA GLN A 20 21.032 -2.350 -3.498 1.00 0.00 H new ATOM 0 HB2 GLN A 20 21.024 -1.245 -0.741 1.00 0.00 H new ATOM 0 HB3 GLN A 20 22.083 -0.888 -2.091 1.00 0.00 H new ATOM 0 HG2 GLN A 20 20.071 0.353 -3.128 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.320 0.222 -1.550 1.00 0.00 H new ATOM 0 HE21 GLN A 20 22.671 0.934 -2.686 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.834 2.443 -1.782 1.00 0.00 H new ATOM 294 N PRO A 21 21.873 -3.980 -1.576 1.00 0.00 N ATOM 295 CA PRO A 21 22.161 -5.188 -0.794 1.00 0.00 C ATOM 296 C PRO A 21 21.584 -5.122 0.615 1.00 0.00 C ATOM 297 O PRO A 21 22.311 -4.888 1.580 1.00 0.00 O ATOM 298 CB PRO A 21 23.690 -5.222 -0.741 1.00 0.00 C ATOM 299 CG PRO A 21 24.125 -4.466 -1.947 1.00 0.00 C ATOM 300 CD PRO A 21 23.093 -3.392 -2.155 1.00 0.00 C ATOM 0 HA PRO A 21 21.715 -6.076 -1.242 1.00 0.00 H new ATOM 0 HB2 PRO A 21 24.065 -4.761 0.173 1.00 0.00 H new ATOM 0 HB3 PRO A 21 24.065 -6.245 -0.758 1.00 0.00 H new ATOM 0 HG2 PRO A 21 25.115 -4.033 -1.801 1.00 0.00 H new ATOM 0 HG3 PRO A 21 24.188 -5.120 -2.816 1.00 0.00 H new ATOM 0 HD2 PRO A 21 23.370 -2.465 -1.653 1.00 0.00 H new ATOM 0 HD3 PRO A 21 22.964 -3.157 -3.211 1.00 0.00 H new ATOM 308 N GLY A 22 20.278 -5.334 0.727 1.00 0.00 N ATOM 309 CA GLY A 22 19.635 -5.300 2.027 1.00 0.00 C ATOM 310 C GLY A 22 18.558 -4.238 2.127 1.00 0.00 C ATOM 311 O GLY A 22 18.055 -3.964 3.217 1.00 0.00 O ATOM 0 H GLY A 22 19.654 -5.528 -0.056 1.00 0.00 H new ATOM 0 HA2 GLY A 22 19.196 -6.276 2.235 1.00 0.00 H new ATOM 0 HA3 GLY A 22 20.388 -5.119 2.794 1.00 0.00 H new ATOM 315 N ALA A 23 18.196 -3.637 0.997 1.00 0.00 N ATOM 316 CA ALA A 23 17.168 -2.606 0.996 1.00 0.00 C ATOM 317 C ALA A 23 16.590 -2.376 -0.382 1.00 0.00 C ATOM 318 O ALA A 23 17.153 -1.670 -1.219 1.00 0.00 O ATOM 319 CB ALA A 23 17.712 -1.312 1.579 1.00 0.00 C ATOM 0 H ALA A 23 18.595 -3.844 0.081 1.00 0.00 H new ATOM 0 HA ALA A 23 16.352 -2.959 1.627 1.00 0.00 H new ATOM 0 HB1 ALA A 23 16.930 -0.552 1.571 1.00 0.00 H new ATOM 0 HB2 ALA A 23 18.040 -1.484 2.604 1.00 0.00 H new ATOM 0 HB3 ALA A 23 18.557 -0.970 0.981 1.00 0.00 H new ATOM 325 N PRO A 24 15.442 -3.004 -0.610 1.00 0.00 N ATOM 326 CA PRO A 24 14.698 -2.958 -1.844 1.00 0.00 C ATOM 327 C PRO A 24 13.448 -2.104 -1.722 1.00 0.00 C ATOM 328 O PRO A 24 12.353 -2.611 -1.486 1.00 0.00 O ATOM 329 CB PRO A 24 14.342 -4.430 -1.982 1.00 0.00 C ATOM 330 CG PRO A 24 14.165 -4.918 -0.567 1.00 0.00 C ATOM 331 CD PRO A 24 14.756 -3.872 0.338 1.00 0.00 C ATOM 0 HA PRO A 24 15.237 -2.522 -2.686 1.00 0.00 H new ATOM 0 HB2 PRO A 24 13.430 -4.563 -2.563 1.00 0.00 H new ATOM 0 HB3 PRO A 24 15.130 -4.981 -2.495 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.110 -5.071 -0.341 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.664 -5.877 -0.425 1.00 0.00 H new ATOM 0 HD2 PRO A 24 13.989 -3.338 0.899 1.00 0.00 H new ATOM 0 HD3 PRO A 24 15.442 -4.303 1.067 1.00 0.00 H new ATOM 339 N ILE A 25 13.639 -0.805 -1.864 1.00 0.00 N ATOM 340 CA ILE A 25 12.580 0.162 -1.761 1.00 0.00 C ATOM 341 C ILE A 25 11.302 -0.267 -2.449 1.00 0.00 C ATOM 342 O ILE A 25 11.170 -1.411 -2.873 1.00 0.00 O ATOM 343 CB ILE A 25 13.074 1.497 -2.272 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.183 1.930 -1.355 1.00 0.00 C ATOM 345 CG2 ILE A 25 11.962 2.520 -2.237 1.00 0.00 C ATOM 346 CD1 ILE A 25 13.721 1.925 0.071 1.00 0.00 C ATOM 0 H ILE A 25 14.552 -0.393 -2.057 1.00 0.00 H new ATOM 0 HA ILE A 25 12.313 0.251 -0.708 1.00 0.00 H new ATOM 0 HB ILE A 25 13.418 1.410 -3.303 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.037 1.263 -1.468 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.520 2.929 -1.630 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.334 3.475 -2.608 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.138 2.183 -2.866 1.00 0.00 H new ATOM 0 HG23 ILE A 25 11.611 2.641 -1.212 1.00 0.00 H new ATOM 0 HD11 ILE A 25 14.538 2.241 0.719 1.00 0.00 H new ATOM 0 HD12 ILE A 25 12.882 2.611 0.184 1.00 0.00 H new ATOM 0 HD13 ILE A 25 13.407 0.919 0.348 1.00 0.00 H new ATOM 358 N LEU A 26 10.311 0.621 -2.453 1.00 0.00 N ATOM 359 CA LEU A 26 9.009 0.262 -2.959 1.00 0.00 C ATOM 360 C LEU A 26 8.170 1.419 -3.439 1.00 0.00 C ATOM 361 O LEU A 26 8.656 2.485 -3.801 1.00 0.00 O ATOM 362 CB LEU A 26 8.316 -0.376 -1.785 1.00 0.00 C ATOM 363 CG LEU A 26 9.257 -0.561 -0.606 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.555 -0.286 0.705 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.869 -1.954 -0.609 1.00 0.00 C ATOM 0 H LEU A 26 10.392 1.580 -2.114 1.00 0.00 H new ATOM 0 HA LEU A 26 9.132 -0.376 -3.834 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.471 0.242 -1.482 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.912 -1.344 -2.083 1.00 0.00 H new ATOM 0 HG LEU A 26 10.064 0.164 -0.712 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.255 -0.427 1.529 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.187 0.740 0.713 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.716 -0.973 0.820 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.538 -2.059 0.245 1.00 0.00 H new ATOM 0 HD22 LEU A 26 9.077 -2.700 -0.543 1.00 0.00 H new ATOM 0 HD23 LEU A 26 10.431 -2.102 -1.531 1.00 0.00 H new ATOM 377 N GLN A 27 6.880 1.148 -3.431 1.00 0.00 N ATOM 378 CA GLN A 27 5.872 2.110 -3.855 1.00 0.00 C ATOM 379 C GLN A 27 4.555 1.398 -4.192 1.00 0.00 C ATOM 380 O GLN A 27 4.188 1.269 -5.361 1.00 0.00 O ATOM 381 CB GLN A 27 6.396 2.908 -5.053 1.00 0.00 C ATOM 382 CG GLN A 27 5.332 3.741 -5.755 1.00 0.00 C ATOM 383 CD GLN A 27 5.279 5.170 -5.250 1.00 0.00 C ATOM 384 OE1 GLN A 27 4.772 5.436 -4.161 1.00 0.00 O ATOM 385 NE2 GLN A 27 5.802 6.100 -6.042 1.00 0.00 N ATOM 0 H GLN A 27 6.496 0.252 -3.130 1.00 0.00 H new ATOM 0 HA GLN A 27 5.670 2.803 -3.039 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.195 3.568 -4.715 1.00 0.00 H new ATOM 0 HB3 GLN A 27 6.835 2.217 -5.773 1.00 0.00 H new ATOM 0 HG2 GLN A 27 5.529 3.746 -6.827 1.00 0.00 H new ATOM 0 HG3 GLN A 27 4.358 3.273 -5.612 1.00 0.00 H new ATOM 0 HE21 GLN A 27 6.213 5.835 -6.937 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.793 7.079 -5.755 1.00 0.00 H new ATOM 394 N CYS A 28 3.861 0.921 -3.150 1.00 0.00 N ATOM 395 CA CYS A 28 2.591 0.198 -3.314 1.00 0.00 C ATOM 396 C CYS A 28 1.930 0.509 -4.650 1.00 0.00 C ATOM 397 O CYS A 28 1.488 1.633 -4.885 1.00 0.00 O ATOM 398 CB CYS A 28 1.586 0.533 -2.197 1.00 0.00 C ATOM 399 SG CYS A 28 2.112 0.096 -0.507 1.00 0.00 S ATOM 0 H CYS A 28 4.159 1.023 -2.180 1.00 0.00 H new ATOM 0 HA CYS A 28 2.850 -0.860 -3.267 1.00 0.00 H new ATOM 0 HB2 CYS A 28 1.378 1.603 -2.228 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.648 0.020 -2.411 1.00 0.00 H new ATOM 404 N MET A 29 1.837 -0.497 -5.510 1.00 0.00 N ATOM 405 CA MET A 29 1.194 -0.318 -6.806 1.00 0.00 C ATOM 406 C MET A 29 -0.183 0.317 -6.617 1.00 0.00 C ATOM 407 O MET A 29 -0.591 1.187 -7.388 1.00 0.00 O ATOM 408 CB MET A 29 1.060 -1.663 -7.523 1.00 0.00 C ATOM 409 CG MET A 29 0.128 -1.627 -8.727 1.00 0.00 C ATOM 410 SD MET A 29 0.189 -0.060 -9.618 1.00 0.00 S ATOM 411 CE MET A 29 1.850 -0.102 -10.282 1.00 0.00 C ATOM 0 H MET A 29 2.195 -1.436 -5.337 1.00 0.00 H new ATOM 0 HA MET A 29 1.810 0.341 -7.418 1.00 0.00 H new ATOM 0 HB2 MET A 29 2.047 -1.990 -7.849 1.00 0.00 H new ATOM 0 HB3 MET A 29 0.695 -2.407 -6.815 1.00 0.00 H new ATOM 0 HG2 MET A 29 0.391 -2.436 -9.408 1.00 0.00 H new ATOM 0 HG3 MET A 29 -0.894 -1.810 -8.394 1.00 0.00 H new ATOM 0 HE1 MET A 29 1.949 0.652 -11.063 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.565 0.104 -9.486 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.049 -1.088 -10.703 1.00 0.00 H new ATOM 894 N VAL A 61 -2.462 4.552 -0.065 1.00 0.00 N ATOM 895 CA VAL A 61 -1.385 5.477 0.278 1.00 0.00 C ATOM 896 C VAL A 61 -0.537 4.918 1.416 1.00 0.00 C ATOM 897 O VAL A 61 -0.478 5.490 2.504 1.00 0.00 O ATOM 898 CB VAL A 61 -1.926 6.862 0.680 1.00 0.00 C ATOM 899 CG1 VAL A 61 -0.838 7.694 1.341 1.00 0.00 C ATOM 900 CG2 VAL A 61 -2.485 7.584 -0.534 1.00 0.00 C ATOM 0 HA VAL A 61 -0.770 5.593 -0.614 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.731 6.720 1.401 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.242 8.668 1.617 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -0.482 7.183 2.235 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -0.010 7.828 0.645 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -2.863 8.561 -0.234 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -1.697 7.712 -1.276 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -3.296 6.997 -0.965 1.00 0.00 H new ATOM 910 N ALA A 62 0.115 3.794 1.148 1.00 0.00 N ATOM 911 CA ALA A 62 0.968 3.131 2.129 1.00 0.00 C ATOM 912 C ALA A 62 0.467 3.317 3.561 1.00 0.00 C ATOM 913 O ALA A 62 0.636 4.380 4.159 1.00 0.00 O ATOM 914 CB ALA A 62 2.402 3.623 2.014 1.00 0.00 C ATOM 0 H ALA A 62 0.069 3.317 0.248 1.00 0.00 H new ATOM 0 HA ALA A 62 0.931 2.065 1.905 1.00 0.00 H new ATOM 0 HB1 ALA A 62 3.021 3.116 2.754 1.00 0.00 H new ATOM 0 HB2 ALA A 62 2.781 3.408 1.015 1.00 0.00 H new ATOM 0 HB3 ALA A 62 2.433 4.698 2.190 1.00 0.00 H new ATOM 920 N LYS A 63 -0.108 2.254 4.113 1.00 0.00 N ATOM 921 CA LYS A 63 -0.591 2.259 5.484 1.00 0.00 C ATOM 922 C LYS A 63 0.539 2.677 6.402 1.00 0.00 C ATOM 923 O LYS A 63 0.361 3.466 7.328 1.00 0.00 O ATOM 924 CB LYS A 63 -1.057 0.857 5.866 1.00 0.00 C ATOM 925 CG LYS A 63 -1.550 0.742 7.300 1.00 0.00 C ATOM 926 CD LYS A 63 -2.378 1.950 7.705 1.00 0.00 C ATOM 927 CE LYS A 63 -3.383 1.598 8.791 1.00 0.00 C ATOM 928 NZ LYS A 63 -4.263 2.750 9.131 1.00 0.00 N ATOM 0 H LYS A 63 -0.251 1.370 3.624 1.00 0.00 H new ATOM 0 HA LYS A 63 -1.424 2.956 5.578 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -1.858 0.554 5.191 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -0.234 0.158 5.718 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -2.148 -0.163 7.408 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.697 0.643 7.972 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -1.719 2.742 8.061 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -2.904 2.341 6.834 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -3.995 0.759 8.460 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -2.851 1.272 9.685 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -4.933 2.468 9.875 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.682 3.542 9.471 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -4.790 3.046 8.285 1.00 0.00 H new ATOM 942 N SER A 64 1.711 2.134 6.107 1.00 0.00 N ATOM 943 CA SER A 64 2.914 2.426 6.861 1.00 0.00 C ATOM 944 C SER A 64 4.078 2.506 5.899 1.00 0.00 C ATOM 945 O SER A 64 4.323 1.576 5.132 1.00 0.00 O ATOM 946 CB SER A 64 3.164 1.351 7.921 1.00 0.00 C ATOM 947 OG SER A 64 2.208 1.431 8.964 1.00 0.00 O ATOM 0 H SER A 64 1.851 1.479 5.338 1.00 0.00 H new ATOM 0 HA SER A 64 2.799 3.378 7.380 1.00 0.00 H new ATOM 0 HB2 SER A 64 3.122 0.364 7.460 1.00 0.00 H new ATOM 0 HB3 SER A 64 4.167 1.468 8.333 1.00 0.00 H new ATOM 0 HG SER A 64 2.388 0.733 9.627 1.00 0.00 H new ATOM 953 N TYR A 65 4.766 3.630 5.905 1.00 0.00 N ATOM 954 CA TYR A 65 5.871 3.826 4.988 1.00 0.00 C ATOM 955 C TYR A 65 7.201 3.931 5.686 1.00 0.00 C ATOM 956 O TYR A 65 7.288 4.297 6.858 1.00 0.00 O ATOM 957 CB TYR A 65 5.671 5.103 4.184 1.00 0.00 C ATOM 958 CG TYR A 65 5.024 6.222 4.964 1.00 0.00 C ATOM 959 CD1 TYR A 65 3.700 6.138 5.374 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.741 7.365 5.293 1.00 0.00 C ATOM 961 CE1 TYR A 65 3.110 7.160 6.092 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.158 8.391 6.008 1.00 0.00 C ATOM 963 CZ TYR A 65 3.842 8.285 6.406 1.00 0.00 C ATOM 964 OH TYR A 65 3.260 9.304 7.123 1.00 0.00 O ATOM 0 H TYR A 65 4.582 4.416 6.529 1.00 0.00 H new ATOM 0 HA TYR A 65 5.883 2.948 4.343 1.00 0.00 H new ATOM 0 HB2 TYR A 65 6.638 5.443 3.814 1.00 0.00 H new ATOM 0 HB3 TYR A 65 5.057 4.879 3.312 1.00 0.00 H new ATOM 0 HD1 TYR A 65 3.122 5.259 5.128 1.00 0.00 H new ATOM 0 HD2 TYR A 65 6.772 7.452 4.984 1.00 0.00 H new ATOM 0 HE1 TYR A 65 2.080 7.078 6.406 1.00 0.00 H new ATOM 0 HE2 TYR A 65 5.730 9.273 6.255 1.00 0.00 H new ATOM 0 HH TYR A 65 3.913 10.022 7.260 1.00 0.00 H new ATOM 974 N ASN A 66 8.244 3.672 4.921 1.00 0.00 N ATOM 975 CA ASN A 66 9.601 3.808 5.437 1.00 0.00 C ATOM 976 C ASN A 66 10.377 4.669 4.470 1.00 0.00 C ATOM 977 O ASN A 66 11.585 4.532 4.284 1.00 0.00 O ATOM 978 CB ASN A 66 10.275 2.456 5.633 1.00 0.00 C ATOM 979 CG ASN A 66 10.760 2.252 7.055 1.00 0.00 C ATOM 980 OD1 ASN A 66 10.042 1.714 7.898 1.00 0.00 O ATOM 981 ND2 ASN A 66 11.986 2.684 7.329 1.00 0.00 N ATOM 0 H ASN A 66 8.184 3.369 3.949 1.00 0.00 H new ATOM 0 HA ASN A 66 9.572 4.275 6.422 1.00 0.00 H new ATOM 0 HB2 ASN A 66 9.574 1.663 5.374 1.00 0.00 H new ATOM 0 HB3 ASN A 66 11.119 2.371 4.949 1.00 0.00 H new ATOM 0 HD21 ASN A 66 12.367 2.575 8.269 1.00 0.00 H new ATOM 0 HD22 ASN A 66 12.547 3.124 6.599 1.00 0.00 H new ATOM 988 N ARG A 67 9.609 5.544 3.858 1.00 0.00 N ATOM 989 CA ARG A 67 10.081 6.496 2.862 1.00 0.00 C ATOM 990 C ARG A 67 11.592 6.498 2.735 1.00 0.00 C ATOM 991 O ARG A 67 12.324 6.528 3.725 1.00 0.00 O ATOM 992 CB ARG A 67 9.575 7.891 3.205 1.00 0.00 C ATOM 993 CG ARG A 67 9.587 8.162 4.690 1.00 0.00 C ATOM 994 CD ARG A 67 9.718 9.645 4.990 1.00 0.00 C ATOM 995 NE ARG A 67 10.918 9.946 5.765 1.00 0.00 N ATOM 996 CZ ARG A 67 11.525 11.129 5.755 1.00 0.00 C ATOM 997 NH1 ARG A 67 11.042 12.117 5.012 1.00 0.00 N ATOM 998 NH2 ARG A 67 12.614 11.324 6.487 1.00 0.00 N ATOM 0 H ARG A 67 8.608 5.619 4.041 1.00 0.00 H new ATOM 0 HA ARG A 67 9.683 6.187 1.895 1.00 0.00 H new ATOM 0 HB2 ARG A 67 10.193 8.633 2.699 1.00 0.00 H new ATOM 0 HB3 ARG A 67 8.560 8.009 2.826 1.00 0.00 H new ATOM 0 HG2 ARG A 67 8.669 7.780 5.137 1.00 0.00 H new ATOM 0 HG3 ARG A 67 10.414 7.623 5.151 1.00 0.00 H new ATOM 0 HD2 ARG A 67 9.743 10.203 4.054 1.00 0.00 H new ATOM 0 HD3 ARG A 67 8.839 9.982 5.539 1.00 0.00 H new ATOM 0 HE ARG A 67 11.313 9.207 6.347 1.00 0.00 H new ATOM 0 HH11 ARG A 67 10.205 11.969 4.448 1.00 0.00 H new ATOM 0 HH12 ARG A 67 11.508 13.024 5.005 1.00 0.00 H new ATOM 0 HH21 ARG A 67 12.987 10.566 7.059 1.00 0.00 H new ATOM 0 HH22 ARG A 67 13.079 12.232 6.478 1.00 0.00 H new ATOM 1012 N VAL A 68 12.038 6.466 1.495 1.00 0.00 N ATOM 1013 CA VAL A 68 13.456 6.457 1.181 1.00 0.00 C ATOM 1014 C VAL A 68 13.751 7.347 -0.010 1.00 0.00 C ATOM 1015 O VAL A 68 14.484 6.960 -0.918 1.00 0.00 O ATOM 1016 CB VAL A 68 13.947 5.030 0.871 1.00 0.00 C ATOM 1017 CG1 VAL A 68 13.342 4.028 1.845 1.00 0.00 C ATOM 1018 CG2 VAL A 68 13.612 4.650 -0.569 1.00 0.00 C ATOM 0 H VAL A 68 11.430 6.445 0.676 1.00 0.00 H new ATOM 0 HA VAL A 68 13.982 6.835 2.057 1.00 0.00 H new ATOM 0 HB VAL A 68 15.030 5.008 0.990 1.00 0.00 H new ATOM 0 HG11 VAL A 68 13.702 3.027 1.608 1.00 0.00 H new ATOM 0 HG12 VAL A 68 13.635 4.287 2.862 1.00 0.00 H new ATOM 0 HG13 VAL A 68 12.255 4.051 1.763 1.00 0.00 H new ATOM 0 HG21 VAL A 68 13.966 3.639 -0.770 1.00 0.00 H new ATOM 0 HG22 VAL A 68 12.533 4.692 -0.715 1.00 0.00 H new ATOM 0 HG23 VAL A 68 14.098 5.347 -1.252 1.00 0.00 H new ATOM 1028 N THR A 69 13.167 8.534 0.000 1.00 0.00 N ATOM 1029 CA THR A 69 13.350 9.489 -1.088 1.00 0.00 C ATOM 1030 C THR A 69 14.463 9.033 -2.021 1.00 0.00 C ATOM 1031 O THR A 69 15.609 8.865 -1.603 1.00 0.00 O ATOM 1032 CB THR A 69 13.667 10.877 -0.548 1.00 0.00 C ATOM 1033 OG1 THR A 69 12.538 11.443 0.095 1.00 0.00 O ATOM 1034 CG2 THR A 69 14.110 11.831 -1.633 1.00 0.00 C ATOM 0 H THR A 69 12.560 8.863 0.751 1.00 0.00 H new ATOM 0 HA THR A 69 12.416 9.538 -1.647 1.00 0.00 H new ATOM 0 HB THR A 69 14.483 10.740 0.162 1.00 0.00 H new ATOM 0 HG1 THR A 69 11.774 11.436 -0.519 1.00 0.00 H new ATOM 0 HG21 THR A 69 14.324 12.806 -1.195 1.00 0.00 H new ATOM 0 HG22 THR A 69 15.009 11.444 -2.113 1.00 0.00 H new ATOM 0 HG23 THR A 69 13.317 11.932 -2.375 1.00 0.00 H new ATOM 1042 N VAL A 70 14.114 8.810 -3.278 1.00 0.00 N ATOM 1043 CA VAL A 70 15.083 8.344 -4.259 1.00 0.00 C ATOM 1044 C VAL A 70 15.232 9.294 -5.427 1.00 0.00 C ATOM 1045 O VAL A 70 14.732 10.418 -5.416 1.00 0.00 O ATOM 1046 CB VAL A 70 14.708 6.958 -4.814 1.00 0.00 C ATOM 1047 CG1 VAL A 70 14.375 6.001 -3.681 1.00 0.00 C ATOM 1048 CG2 VAL A 70 13.542 7.058 -5.784 1.00 0.00 C ATOM 0 H VAL A 70 13.171 8.943 -3.643 1.00 0.00 H new ATOM 0 HA VAL A 70 16.031 8.288 -3.723 1.00 0.00 H new ATOM 0 HB VAL A 70 15.569 6.568 -5.356 1.00 0.00 H new ATOM 0 HG11 VAL A 70 14.112 5.027 -4.093 1.00 0.00 H new ATOM 0 HG12 VAL A 70 15.240 5.897 -3.026 1.00 0.00 H new ATOM 0 HG13 VAL A 70 13.533 6.392 -3.110 1.00 0.00 H new ATOM 0 HG21 VAL A 70 13.297 6.065 -6.162 1.00 0.00 H new ATOM 0 HG22 VAL A 70 12.676 7.475 -5.270 1.00 0.00 H new ATOM 0 HG23 VAL A 70 13.816 7.706 -6.617 1.00 0.00 H new ATOM 1058 N MET A 71 15.938 8.810 -6.436 1.00 0.00 N ATOM 1059 CA MET A 71 16.190 9.573 -7.642 1.00 0.00 C ATOM 1060 C MET A 71 16.410 11.039 -7.324 1.00 0.00 C ATOM 1061 O MET A 71 17.269 11.393 -6.517 1.00 0.00 O ATOM 1062 CB MET A 71 15.031 9.415 -8.622 1.00 0.00 C ATOM 1063 CG MET A 71 14.969 8.043 -9.245 1.00 0.00 C ATOM 1064 SD MET A 71 14.347 8.065 -10.938 1.00 0.00 S ATOM 1065 CE MET A 71 14.394 6.318 -11.329 1.00 0.00 C ATOM 0 H MET A 71 16.351 7.877 -6.440 1.00 0.00 H new ATOM 0 HA MET A 71 17.098 9.185 -8.103 1.00 0.00 H new ATOM 0 HB2 MET A 71 14.094 9.615 -8.103 1.00 0.00 H new ATOM 0 HB3 MET A 71 15.124 10.162 -9.410 1.00 0.00 H new ATOM 0 HG2 MET A 71 15.965 7.600 -9.235 1.00 0.00 H new ATOM 0 HG3 MET A 71 14.330 7.403 -8.637 1.00 0.00 H new ATOM 0 HE1 MET A 71 14.038 6.163 -12.348 1.00 0.00 H new ATOM 0 HE2 MET A 71 15.418 5.953 -11.243 1.00 0.00 H new ATOM 0 HE3 MET A 71 13.755 5.772 -10.635 1.00 0.00 H new ATOM 1075 N GLY A 72 15.630 11.882 -7.973 1.00 0.00 N ATOM 1076 CA GLY A 72 15.745 13.299 -7.766 1.00 0.00 C ATOM 1077 C GLY A 72 14.892 13.793 -6.612 1.00 0.00 C ATOM 1078 O GLY A 72 14.331 14.887 -6.671 1.00 0.00 O ATOM 0 H GLY A 72 14.914 11.604 -8.644 1.00 0.00 H new ATOM 0 HA2 GLY A 72 16.788 13.551 -7.575 1.00 0.00 H new ATOM 0 HA3 GLY A 72 15.453 13.820 -8.678 1.00 0.00 H new ATOM 1082 N GLY A 73 14.792 12.984 -5.563 1.00 0.00 N ATOM 1083 CA GLY A 73 13.996 13.360 -4.409 1.00 0.00 C ATOM 1084 C GLY A 73 12.677 12.618 -4.360 1.00 0.00 C ATOM 1085 O GLY A 73 11.728 13.058 -3.710 1.00 0.00 O ATOM 0 H GLY A 73 15.248 12.074 -5.491 1.00 0.00 H new ATOM 0 HA2 GLY A 73 14.560 13.157 -3.499 1.00 0.00 H new ATOM 0 HA3 GLY A 73 13.807 14.433 -4.434 1.00 0.00 H new ATOM 1089 N PHE A 74 12.625 11.486 -5.051 1.00 0.00 N ATOM 1090 CA PHE A 74 11.425 10.659 -5.098 1.00 0.00 C ATOM 1091 C PHE A 74 10.919 10.350 -3.694 1.00 0.00 C ATOM 1092 O PHE A 74 11.487 10.814 -2.708 1.00 0.00 O ATOM 1093 CB PHE A 74 11.730 9.360 -5.843 1.00 0.00 C ATOM 1094 CG PHE A 74 11.437 9.438 -7.314 1.00 0.00 C ATOM 1095 CD1 PHE A 74 11.956 10.469 -8.080 1.00 0.00 C ATOM 1096 CD2 PHE A 74 10.643 8.484 -7.929 1.00 0.00 C ATOM 1097 CE1 PHE A 74 11.689 10.548 -9.434 1.00 0.00 C ATOM 1098 CE2 PHE A 74 10.373 8.559 -9.283 1.00 0.00 C ATOM 1099 CZ PHE A 74 10.898 9.592 -10.036 1.00 0.00 C ATOM 0 H PHE A 74 13.408 11.117 -5.591 1.00 0.00 H new ATOM 0 HA PHE A 74 10.644 11.208 -5.625 1.00 0.00 H new ATOM 0 HB2 PHE A 74 12.780 9.106 -5.701 1.00 0.00 H new ATOM 0 HB3 PHE A 74 11.145 8.552 -5.405 1.00 0.00 H new ATOM 0 HD1 PHE A 74 12.577 11.220 -7.614 1.00 0.00 H new ATOM 0 HD2 PHE A 74 10.231 7.674 -7.345 1.00 0.00 H new ATOM 0 HE1 PHE A 74 12.099 11.357 -10.020 1.00 0.00 H new ATOM 0 HE2 PHE A 74 9.752 7.810 -9.752 1.00 0.00 H new ATOM 0 HZ PHE A 74 10.689 9.651 -11.094 1.00 0.00 H new ATOM 1109 N LYS A 75 9.850 9.562 -3.615 1.00 0.00 N ATOM 1110 CA LYS A 75 9.266 9.183 -2.330 1.00 0.00 C ATOM 1111 C LYS A 75 8.518 7.855 -2.442 1.00 0.00 C ATOM 1112 O LYS A 75 7.428 7.791 -3.012 1.00 0.00 O ATOM 1113 CB LYS A 75 8.308 10.266 -1.826 1.00 0.00 C ATOM 1114 CG LYS A 75 8.812 11.684 -2.036 1.00 0.00 C ATOM 1115 CD LYS A 75 8.464 12.199 -3.422 1.00 0.00 C ATOM 1116 CE LYS A 75 8.801 13.674 -3.569 1.00 0.00 C ATOM 1117 NZ LYS A 75 7.578 14.514 -3.711 1.00 0.00 N ATOM 0 H LYS A 75 9.370 9.173 -4.426 1.00 0.00 H new ATOM 0 HA LYS A 75 10.084 9.071 -1.618 1.00 0.00 H new ATOM 0 HB2 LYS A 75 7.350 10.153 -2.333 1.00 0.00 H new ATOM 0 HB3 LYS A 75 8.126 10.110 -0.763 1.00 0.00 H new ATOM 0 HG2 LYS A 75 8.377 12.341 -1.283 1.00 0.00 H new ATOM 0 HG3 LYS A 75 9.893 11.711 -1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.007 11.624 -4.172 1.00 0.00 H new ATOM 0 HD3 LYS A 75 7.401 12.047 -3.612 1.00 0.00 H new ATOM 0 HE2 LYS A 75 9.369 14.005 -2.699 1.00 0.00 H new ATOM 0 HE3 LYS A 75 9.441 13.815 -4.440 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 7.852 15.512 -3.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 7.048 14.216 -4.555 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 6.979 14.400 -2.868 1.00 0.00 H new ATOM 1131 N VAL A 76 9.107 6.801 -1.890 1.00 0.00 N ATOM 1132 CA VAL A 76 8.497 5.472 -1.917 1.00 0.00 C ATOM 1133 C VAL A 76 7.938 5.128 -0.580 1.00 0.00 C ATOM 1134 O VAL A 76 7.602 3.975 -0.310 1.00 0.00 O ATOM 1135 CB VAL A 76 9.535 4.394 -2.260 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.020 4.566 -3.688 1.00 0.00 C ATOM 1137 CG2 VAL A 76 10.676 4.535 -1.268 1.00 0.00 C ATOM 0 H VAL A 76 10.009 6.839 -1.416 1.00 0.00 H new ATOM 0 HA VAL A 76 7.713 5.499 -2.674 1.00 0.00 H new ATOM 0 HB VAL A 76 9.101 3.396 -2.190 1.00 0.00 H new ATOM 0 HG11 VAL A 76 10.756 3.795 -3.918 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.176 4.478 -4.372 1.00 0.00 H new ATOM 0 HG13 VAL A 76 10.477 5.549 -3.801 1.00 0.00 H new ATOM 0 HG21 VAL A 76 11.437 3.784 -1.479 1.00 0.00 H new ATOM 0 HG22 VAL A 76 11.114 5.529 -1.356 1.00 0.00 H new ATOM 0 HG23 VAL A 76 10.298 4.393 -0.256 1.00 0.00 H new ATOM 1147 N GLU A 77 7.863 6.132 0.252 1.00 0.00 N ATOM 1148 CA GLU A 77 7.374 5.947 1.606 1.00 0.00 C ATOM 1149 C GLU A 77 7.584 4.491 1.966 1.00 0.00 C ATOM 1150 O GLU A 77 6.684 3.829 2.476 1.00 0.00 O ATOM 1151 CB GLU A 77 5.892 6.320 1.689 1.00 0.00 C ATOM 1152 CG GLU A 77 5.402 7.123 0.497 1.00 0.00 C ATOM 1153 CD GLU A 77 5.809 8.581 0.569 1.00 0.00 C ATOM 1154 OE1 GLU A 77 6.198 9.035 1.666 1.00 0.00 O ATOM 1155 OE2 GLU A 77 5.739 9.269 -0.471 1.00 0.00 O ATOM 0 H GLU A 77 8.132 7.089 0.023 1.00 0.00 H new ATOM 0 HA GLU A 77 7.911 6.590 2.304 1.00 0.00 H new ATOM 0 HB2 GLU A 77 5.300 5.408 1.771 1.00 0.00 H new ATOM 0 HB3 GLU A 77 5.720 6.894 2.599 1.00 0.00 H new ATOM 0 HG2 GLU A 77 5.797 6.684 -0.419 1.00 0.00 H new ATOM 0 HG3 GLU A 77 4.316 7.055 0.440 1.00 0.00 H new ATOM 1162 N ASN A 78 8.775 3.988 1.610 1.00 0.00 N ATOM 1163 CA ASN A 78 9.100 2.583 1.796 1.00 0.00 C ATOM 1164 C ASN A 78 7.841 1.888 2.222 1.00 0.00 C ATOM 1165 O ASN A 78 7.706 1.450 3.361 1.00 0.00 O ATOM 1166 CB ASN A 78 10.159 2.340 2.850 1.00 0.00 C ATOM 1167 CG ASN A 78 10.376 0.855 3.026 1.00 0.00 C ATOM 1168 OD1 ASN A 78 9.475 0.129 3.438 1.00 0.00 O ATOM 1169 ND2 ASN A 78 11.567 0.403 2.713 1.00 0.00 N ATOM 0 H ASN A 78 9.524 4.541 1.192 1.00 0.00 H new ATOM 0 HA ASN A 78 9.501 2.205 0.855 1.00 0.00 H new ATOM 0 HB2 ASN A 78 11.093 2.821 2.558 1.00 0.00 H new ATOM 0 HB3 ASN A 78 9.853 2.787 3.796 1.00 0.00 H new ATOM 0 HD21 ASN A 78 11.777 -0.591 2.808 1.00 0.00 H new ATOM 0 HD22 ASN A 78 12.284 1.045 2.375 1.00 0.00 H new ATOM 1174 N HIS A 79 6.885 1.879 1.329 1.00 0.00 N ATOM 1175 CA HIS A 79 5.596 1.332 1.649 1.00 0.00 C ATOM 1176 C HIS A 79 5.694 0.060 2.451 1.00 0.00 C ATOM 1177 O HIS A 79 5.751 -1.043 1.925 1.00 0.00 O ATOM 1178 CB HIS A 79 4.740 1.172 0.403 1.00 0.00 C ATOM 1179 CG HIS A 79 4.461 2.501 -0.194 1.00 0.00 C ATOM 1180 ND1 HIS A 79 3.553 2.763 -1.191 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.017 3.679 0.129 1.00 0.00 C ATOM 1182 CE1 HIS A 79 3.591 4.080 -1.437 1.00 0.00 C ATOM 1183 NE2 HIS A 79 4.469 4.684 -0.659 1.00 0.00 N ATOM 0 H HIS A 79 6.976 2.242 0.380 1.00 0.00 H new ATOM 0 HA HIS A 79 5.091 2.051 2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.252 0.539 -0.321 1.00 0.00 H new ATOM 0 HB3 HIS A 79 3.804 0.674 0.656 1.00 0.00 H new ATOM 0 HD1 HIS A 79 2.958 2.079 -1.659 1.00 0.00 H new ATOM 0 HD2 HIS A 79 5.774 3.824 0.885 1.00 0.00 H new ATOM 0 HE1 HIS A 79 2.983 4.581 -2.175 1.00 0.00 H new ATOM 1191 N THR A 80 5.697 0.248 3.749 1.00 0.00 N ATOM 1192 CA THR A 80 5.780 -0.855 4.681 1.00 0.00 C ATOM 1193 C THR A 80 4.392 -1.458 4.909 1.00 0.00 C ATOM 1194 O THR A 80 4.243 -2.473 5.589 1.00 0.00 O ATOM 1195 CB THR A 80 6.425 -0.368 5.979 1.00 0.00 C ATOM 1196 OG1 THR A 80 5.477 0.283 6.807 1.00 0.00 O ATOM 1197 CG2 THR A 80 7.569 0.603 5.724 1.00 0.00 C ATOM 0 H THR A 80 5.642 1.166 4.190 1.00 0.00 H new ATOM 0 HA THR A 80 6.406 -1.648 4.273 1.00 0.00 H new ATOM 0 HB THR A 80 6.813 -1.259 6.473 1.00 0.00 H new ATOM 0 HG1 THR A 80 5.631 0.030 7.741 1.00 0.00 H new ATOM 0 HG21 THR A 80 7.995 0.921 6.675 1.00 0.00 H new ATOM 0 HG22 THR A 80 8.338 0.111 5.128 1.00 0.00 H new ATOM 0 HG23 THR A 80 7.194 1.473 5.185 1.00 0.00 H new ATOM 1205 N ALA A 81 3.383 -0.824 4.304 1.00 0.00 N ATOM 1206 CA ALA A 81 2.005 -1.271 4.391 1.00 0.00 C ATOM 1207 C ALA A 81 1.142 -0.374 3.510 1.00 0.00 C ATOM 1208 O ALA A 81 1.375 0.830 3.450 1.00 0.00 O ATOM 1209 CB ALA A 81 1.523 -1.244 5.833 1.00 0.00 C ATOM 0 H ALA A 81 3.508 0.016 3.740 1.00 0.00 H new ATOM 0 HA ALA A 81 1.930 -2.301 4.041 1.00 0.00 H new ATOM 0 HB1 ALA A 81 0.488 -1.583 5.877 1.00 0.00 H new ATOM 0 HB2 ALA A 81 2.146 -1.903 6.437 1.00 0.00 H new ATOM 0 HB3 ALA A 81 1.589 -0.227 6.220 1.00 0.00 H new ATOM 1215 N CYS A 82 0.162 -0.948 2.818 1.00 0.00 N ATOM 1216 CA CYS A 82 -0.708 -0.156 1.947 1.00 0.00 C ATOM 1217 C CYS A 82 -2.145 -0.162 2.460 1.00 0.00 C ATOM 1218 O CYS A 82 -2.578 -1.112 3.112 1.00 0.00 O ATOM 1219 CB CYS A 82 -0.667 -0.674 0.505 1.00 0.00 C ATOM 1220 SG CYS A 82 0.908 -1.455 0.031 1.00 0.00 S ATOM 0 H CYS A 82 -0.050 -1.945 2.840 1.00 0.00 H new ATOM 0 HA CYS A 82 -0.336 0.868 1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -1.472 -1.396 0.368 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.865 0.157 -0.172 1.00 0.00 H new ATOM 1225 N HIS A 83 -2.879 0.907 2.163 1.00 0.00 N ATOM 1226 CA HIS A 83 -4.267 1.026 2.596 1.00 0.00 C ATOM 1227 C HIS A 83 -5.063 1.909 1.639 1.00 0.00 C ATOM 1228 O HIS A 83 -4.744 3.083 1.450 1.00 0.00 O ATOM 1229 CB HIS A 83 -4.330 1.591 4.018 1.00 0.00 C ATOM 1230 CG HIS A 83 -4.031 3.056 4.103 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -3.238 3.847 3.339 1.00 0.00 N flip ATOM 1232 CD2 HIS A 83 -4.577 3.881 5.063 1.00 0.00 C flip ATOM 1233 CE1 HIS A 83 -3.321 5.120 3.848 1.00 0.00 C flip ATOM 1234 NE2 HIS A 83 -4.135 5.114 4.887 1.00 0.00 N flip ATOM 0 H HIS A 83 -2.536 1.702 1.625 1.00 0.00 H new ATOM 0 HA HIS A 83 -4.713 0.032 2.591 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -5.324 1.409 4.427 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -3.623 1.049 4.645 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -5.260 3.568 5.839 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.804 5.986 3.461 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -4.381 5.923 5.457 1.00 0.00 H new