USER MOD reduce.3.24.130724 H: found=0, std=0, add=314, rem=0, adj=9 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 Single : A 11 THR OG1 : rot -9:sc= 0.787 USER MOD Single : A 13 GLN : amide:sc= -0.443 X(o=-0.44,f=-0.49) USER MOD Single : A 15 ASN : amide:sc= -15.7! C(o=-16!,f=-18!) USER MOD Single : A 19 SER OG : rot -113:sc=0.000687 USER MOD Single : A 20 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 GLN : amide:sc= 0 K(o=0,f=-0.75) USER MOD Single : A 29 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 63 LYS NZ :NH3+ -161:sc= -0.0161 (180deg=-0.179) USER MOD Single : A 64 SER OG : rot 180:sc= -0.0933 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -0.851 K(o=-0.85,f=-2.3!) USER MOD Single : A 69 THR OG1 : rot 180:sc= -0.16 USER MOD Single : A 71 MET CE :methyl 145:sc= -0.374 (180deg=-1.97!) USER MOD Single : A 75 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -12! C(o=-12!,f=-18!) USER MOD Single : A 79 HIS : no HD1:sc= -8.27! C(o=-8.3!,f=-14!) USER MOD Single : A 80 THR OG1 : rot 180:sc= -2.74! USER MOD Single : A 83 HIS : no HE2:sc= -6.03! C(o=-6!,f=-6.8!) USER MOD ----------------------------------------------------------------- ATOM 133 N THR A 11 -0.778 -1.775 -3.003 1.00 0.00 N ATOM 134 CA THR A 11 0.136 -2.368 -2.038 1.00 0.00 C ATOM 135 C THR A 11 1.574 -2.001 -2.357 1.00 0.00 C ATOM 136 O THR A 11 1.885 -1.569 -3.468 1.00 0.00 O ATOM 137 CB THR A 11 0.009 -3.889 -2.047 1.00 0.00 C ATOM 138 OG1 THR A 11 -0.689 -4.330 -3.198 1.00 0.00 O ATOM 139 CG2 THR A 11 -0.705 -4.440 -0.837 1.00 0.00 C ATOM 0 HA THR A 11 -0.128 -1.979 -1.054 1.00 0.00 H new ATOM 0 HB THR A 11 1.034 -4.261 -2.041 1.00 0.00 H new ATOM 0 HG1 THR A 11 -1.072 -3.558 -3.664 1.00 0.00 H new ATOM 0 HG21 THR A 11 -0.759 -5.526 -0.910 1.00 0.00 H new ATOM 0 HG22 THR A 11 -0.159 -4.164 0.065 1.00 0.00 H new ATOM 0 HG23 THR A 11 -1.713 -4.029 -0.791 1.00 0.00 H new ATOM 147 N LEU A 12 2.457 -2.212 -1.391 1.00 0.00 N ATOM 148 CA LEU A 12 3.868 -1.938 -1.596 1.00 0.00 C ATOM 149 C LEU A 12 4.378 -2.795 -2.732 1.00 0.00 C ATOM 150 O LEU A 12 4.239 -4.017 -2.704 1.00 0.00 O ATOM 151 CB LEU A 12 4.669 -2.250 -0.344 1.00 0.00 C ATOM 152 CG LEU A 12 4.819 -1.102 0.644 1.00 0.00 C ATOM 153 CD1 LEU A 12 3.754 -1.192 1.726 1.00 0.00 C ATOM 154 CD2 LEU A 12 6.206 -1.151 1.250 1.00 0.00 C ATOM 0 H LEU A 12 2.222 -2.569 -0.465 1.00 0.00 H new ATOM 0 HA LEU A 12 3.986 -0.880 -1.832 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.196 -3.088 0.169 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.664 -2.580 -0.644 1.00 0.00 H new ATOM 0 HG LEU A 12 4.688 -0.153 0.125 1.00 0.00 H new ATOM 0 HD11 LEU A 12 3.874 -0.364 2.425 1.00 0.00 H new ATOM 0 HD12 LEU A 12 2.766 -1.140 1.269 1.00 0.00 H new ATOM 0 HD13 LEU A 12 3.857 -2.136 2.261 1.00 0.00 H new ATOM 0 HD21 LEU A 12 6.322 -0.332 1.959 1.00 0.00 H new ATOM 0 HD22 LEU A 12 6.344 -2.101 1.767 1.00 0.00 H new ATOM 0 HD23 LEU A 12 6.952 -1.056 0.461 1.00 0.00 H new ATOM 166 N GLN A 13 4.954 -2.167 -3.738 1.00 0.00 N ATOM 167 CA GLN A 13 5.454 -2.914 -4.871 1.00 0.00 C ATOM 168 C GLN A 13 6.944 -2.781 -5.011 1.00 0.00 C ATOM 169 O GLN A 13 7.465 -2.303 -6.018 1.00 0.00 O ATOM 170 CB GLN A 13 4.753 -2.480 -6.124 1.00 0.00 C ATOM 171 CG GLN A 13 3.252 -2.429 -5.939 1.00 0.00 C ATOM 172 CD GLN A 13 2.500 -3.277 -6.941 1.00 0.00 C ATOM 173 OE1 GLN A 13 2.666 -3.128 -8.152 1.00 0.00 O ATOM 174 NE2 GLN A 13 1.664 -4.180 -6.436 1.00 0.00 N ATOM 0 H GLN A 13 5.085 -1.157 -3.793 1.00 0.00 H new ATOM 0 HA GLN A 13 5.243 -3.970 -4.700 1.00 0.00 H new ATOM 0 HB2 GLN A 13 5.116 -1.496 -6.422 1.00 0.00 H new ATOM 0 HB3 GLN A 13 4.996 -3.168 -6.934 1.00 0.00 H new ATOM 0 HG2 GLN A 13 3.005 -2.763 -4.931 1.00 0.00 H new ATOM 0 HG3 GLN A 13 2.917 -1.395 -6.023 1.00 0.00 H new ATOM 0 HE21 GLN A 13 1.558 -4.268 -5.425 1.00 0.00 H new ATOM 0 HE22 GLN A 13 1.129 -4.784 -7.059 1.00 0.00 H new ATOM 183 N GLU A 14 7.596 -3.226 -3.968 1.00 0.00 N ATOM 184 CA GLU A 14 9.051 -3.215 -3.860 1.00 0.00 C ATOM 185 C GLU A 14 9.689 -2.543 -5.054 1.00 0.00 C ATOM 186 O GLU A 14 9.520 -2.961 -6.198 1.00 0.00 O ATOM 187 CB GLU A 14 9.593 -4.629 -3.725 1.00 0.00 C ATOM 188 CG GLU A 14 11.033 -4.700 -3.238 1.00 0.00 C ATOM 189 CD GLU A 14 11.510 -6.132 -3.072 1.00 0.00 C ATOM 190 OE1 GLU A 14 10.804 -6.918 -2.405 1.00 0.00 O ATOM 191 OE2 GLU A 14 12.588 -6.465 -3.606 1.00 0.00 O ATOM 0 H GLU A 14 7.131 -3.616 -3.148 1.00 0.00 H new ATOM 0 HA GLU A 14 9.303 -2.646 -2.965 1.00 0.00 H new ATOM 0 HB2 GLU A 14 8.959 -5.185 -3.034 1.00 0.00 H new ATOM 0 HB3 GLU A 14 9.523 -5.127 -4.692 1.00 0.00 H new ATOM 0 HG2 GLU A 14 11.681 -4.182 -3.946 1.00 0.00 H new ATOM 0 HG3 GLU A 14 11.119 -4.177 -2.286 1.00 0.00 H new ATOM 198 N ASN A 15 10.420 -1.500 -4.761 1.00 0.00 N ATOM 199 CA ASN A 15 11.101 -0.726 -5.777 1.00 0.00 C ATOM 200 C ASN A 15 11.977 -1.604 -6.654 1.00 0.00 C ATOM 201 O ASN A 15 13.097 -1.945 -6.277 1.00 0.00 O ATOM 202 CB ASN A 15 11.948 0.362 -5.135 1.00 0.00 C ATOM 203 CG ASN A 15 11.707 1.717 -5.762 1.00 0.00 C ATOM 204 OD1 ASN A 15 12.597 2.299 -6.381 1.00 0.00 O ATOM 205 ND2 ASN A 15 10.495 2.224 -5.602 1.00 0.00 N ATOM 0 H ASN A 15 10.563 -1.159 -3.810 1.00 0.00 H new ATOM 0 HA ASN A 15 10.338 -0.269 -6.406 1.00 0.00 H new ATOM 0 HB2 ASN A 15 11.726 0.412 -4.069 1.00 0.00 H new ATOM 0 HB3 ASN A 15 13.002 0.102 -5.229 1.00 0.00 H new ATOM 0 HD21 ASN A 15 10.267 3.135 -6.000 1.00 0.00 H new ATOM 0 HD22 ASN A 15 9.789 1.704 -5.080 1.00 0.00 H new ATOM 212 N PRO A 16 11.501 -1.954 -7.860 1.00 0.00 N ATOM 213 CA PRO A 16 12.285 -2.759 -8.789 1.00 0.00 C ATOM 214 C PRO A 16 13.449 -1.945 -9.325 1.00 0.00 C ATOM 215 O PRO A 16 14.194 -2.377 -10.203 1.00 0.00 O ATOM 216 CB PRO A 16 11.293 -3.098 -9.901 1.00 0.00 C ATOM 217 CG PRO A 16 10.296 -1.989 -9.866 1.00 0.00 C ATOM 218 CD PRO A 16 10.197 -1.559 -8.425 1.00 0.00 C ATOM 0 HA PRO A 16 12.717 -3.650 -8.333 1.00 0.00 H new ATOM 0 HB2 PRO A 16 11.788 -3.155 -10.870 1.00 0.00 H new ATOM 0 HB3 PRO A 16 10.818 -4.064 -9.728 1.00 0.00 H new ATOM 0 HG2 PRO A 16 10.613 -1.160 -10.499 1.00 0.00 H new ATOM 0 HG3 PRO A 16 9.328 -2.323 -10.240 1.00 0.00 H new ATOM 0 HD2 PRO A 16 10.029 -0.486 -8.337 1.00 0.00 H new ATOM 0 HD3 PRO A 16 9.371 -2.054 -7.914 1.00 0.00 H new ATOM 226 N PHE A 17 13.573 -0.751 -8.767 1.00 0.00 N ATOM 227 CA PHE A 17 14.612 0.190 -9.133 1.00 0.00 C ATOM 228 C PHE A 17 15.734 0.184 -8.106 1.00 0.00 C ATOM 229 O PHE A 17 16.887 -0.109 -8.422 1.00 0.00 O ATOM 230 CB PHE A 17 14.010 1.590 -9.216 1.00 0.00 C ATOM 231 CG PHE A 17 14.726 2.483 -10.173 1.00 0.00 C ATOM 232 CD1 PHE A 17 16.107 2.545 -10.176 1.00 0.00 C ATOM 233 CD2 PHE A 17 14.015 3.246 -11.078 1.00 0.00 C ATOM 234 CE1 PHE A 17 16.772 3.360 -11.071 1.00 0.00 C ATOM 235 CE2 PHE A 17 14.672 4.061 -11.979 1.00 0.00 C ATOM 236 CZ PHE A 17 16.052 4.119 -11.976 1.00 0.00 C ATOM 0 H PHE A 17 12.946 -0.407 -8.039 1.00 0.00 H new ATOM 0 HA PHE A 17 15.025 -0.102 -10.098 1.00 0.00 H new ATOM 0 HB2 PHE A 17 12.965 1.512 -9.515 1.00 0.00 H new ATOM 0 HB3 PHE A 17 14.025 2.044 -8.225 1.00 0.00 H new ATOM 0 HD1 PHE A 17 16.671 1.951 -9.472 1.00 0.00 H new ATOM 0 HD2 PHE A 17 12.936 3.205 -11.081 1.00 0.00 H new ATOM 0 HE1 PHE A 17 17.851 3.405 -11.064 1.00 0.00 H new ATOM 0 HE2 PHE A 17 14.107 4.652 -12.685 1.00 0.00 H new ATOM 0 HZ PHE A 17 16.568 4.756 -12.679 1.00 0.00 H new ATOM 246 N PHE A 18 15.378 0.522 -6.874 1.00 0.00 N ATOM 247 CA PHE A 18 16.335 0.573 -5.782 1.00 0.00 C ATOM 248 C PHE A 18 16.556 -0.814 -5.197 1.00 0.00 C ATOM 249 O PHE A 18 17.366 -0.999 -4.289 1.00 0.00 O ATOM 250 CB PHE A 18 15.840 1.536 -4.706 1.00 0.00 C ATOM 251 CG PHE A 18 15.068 2.697 -5.266 1.00 0.00 C ATOM 252 CD1 PHE A 18 15.256 3.101 -6.576 1.00 0.00 C ATOM 253 CD2 PHE A 18 14.153 3.382 -4.485 1.00 0.00 C ATOM 254 CE1 PHE A 18 14.547 4.167 -7.098 1.00 0.00 C ATOM 255 CE2 PHE A 18 13.441 4.448 -4.999 1.00 0.00 C ATOM 256 CZ PHE A 18 13.638 4.841 -6.308 1.00 0.00 C ATOM 0 H PHE A 18 14.425 0.767 -6.607 1.00 0.00 H new ATOM 0 HA PHE A 18 17.289 0.933 -6.167 1.00 0.00 H new ATOM 0 HB2 PHE A 18 15.209 0.993 -4.003 1.00 0.00 H new ATOM 0 HB3 PHE A 18 16.694 1.913 -4.143 1.00 0.00 H new ATOM 0 HD1 PHE A 18 15.966 2.577 -7.199 1.00 0.00 H new ATOM 0 HD2 PHE A 18 13.994 3.079 -3.461 1.00 0.00 H new ATOM 0 HE1 PHE A 18 14.704 4.472 -8.122 1.00 0.00 H new ATOM 0 HE2 PHE A 18 12.731 4.974 -4.378 1.00 0.00 H new ATOM 0 HZ PHE A 18 13.082 5.674 -6.713 1.00 0.00 H new ATOM 266 N SER A 19 15.830 -1.787 -5.733 1.00 0.00 N ATOM 267 CA SER A 19 15.941 -3.164 -5.280 1.00 0.00 C ATOM 268 C SER A 19 17.366 -3.672 -5.454 1.00 0.00 C ATOM 269 O SER A 19 17.687 -4.322 -6.450 1.00 0.00 O ATOM 270 CB SER A 19 14.973 -4.055 -6.059 1.00 0.00 C ATOM 271 OG SER A 19 14.031 -4.665 -5.194 1.00 0.00 O ATOM 0 H SER A 19 15.156 -1.645 -6.485 1.00 0.00 H new ATOM 0 HA SER A 19 15.685 -3.199 -4.221 1.00 0.00 H new ATOM 0 HB2 SER A 19 14.451 -3.461 -6.809 1.00 0.00 H new ATOM 0 HB3 SER A 19 15.531 -4.824 -6.593 1.00 0.00 H new ATOM 0 HG SER A 19 14.183 -5.633 -5.175 1.00 0.00 H new ATOM 277 N GLN A 20 18.220 -3.374 -4.481 1.00 0.00 N ATOM 278 CA GLN A 20 19.609 -3.805 -4.533 1.00 0.00 C ATOM 279 C GLN A 20 19.779 -5.132 -3.814 1.00 0.00 C ATOM 280 O GLN A 20 18.903 -5.553 -3.058 1.00 0.00 O ATOM 281 CB GLN A 20 20.521 -2.751 -3.899 1.00 0.00 C ATOM 282 CG GLN A 20 20.087 -1.321 -4.170 1.00 0.00 C ATOM 283 CD GLN A 20 21.238 -0.339 -4.084 1.00 0.00 C ATOM 284 OE1 GLN A 20 21.678 0.025 -2.992 1.00 0.00 O ATOM 285 NE2 GLN A 20 21.736 0.093 -5.236 1.00 0.00 N ATOM 0 H GLN A 20 17.974 -2.837 -3.649 1.00 0.00 H new ATOM 0 HA GLN A 20 19.889 -3.931 -5.579 1.00 0.00 H new ATOM 0 HB2 GLN A 20 20.553 -2.913 -2.822 1.00 0.00 H new ATOM 0 HB3 GLN A 20 21.535 -2.890 -4.273 1.00 0.00 H new ATOM 0 HG2 GLN A 20 19.637 -1.263 -5.161 1.00 0.00 H new ATOM 0 HG3 GLN A 20 19.317 -1.037 -3.453 1.00 0.00 H new ATOM 0 HE21 GLN A 20 21.341 -0.235 -6.117 1.00 0.00 H new ATOM 0 HE22 GLN A 20 22.514 0.753 -5.240 1.00 0.00 H new ATOM 294 N PRO A 21 20.912 -5.809 -4.034 1.00 0.00 N ATOM 295 CA PRO A 21 21.198 -7.093 -3.394 1.00 0.00 C ATOM 296 C PRO A 21 21.291 -6.945 -1.882 1.00 0.00 C ATOM 297 O PRO A 21 22.322 -7.239 -1.277 1.00 0.00 O ATOM 298 CB PRO A 21 22.552 -7.507 -3.982 1.00 0.00 C ATOM 299 CG PRO A 21 22.734 -6.656 -5.194 1.00 0.00 C ATOM 300 CD PRO A 21 22.004 -5.376 -4.915 1.00 0.00 C ATOM 0 HA PRO A 21 20.415 -7.830 -3.574 1.00 0.00 H new ATOM 0 HB2 PRO A 21 23.357 -7.347 -3.265 1.00 0.00 H new ATOM 0 HB3 PRO A 21 22.561 -8.566 -4.240 1.00 0.00 H new ATOM 0 HG2 PRO A 21 23.791 -6.469 -5.384 1.00 0.00 H new ATOM 0 HG3 PRO A 21 22.333 -7.148 -6.080 1.00 0.00 H new ATOM 0 HD2 PRO A 21 22.647 -4.641 -4.431 1.00 0.00 H new ATOM 0 HD3 PRO A 21 21.628 -4.917 -5.830 1.00 0.00 H new ATOM 308 N GLY A 22 20.204 -6.474 -1.281 1.00 0.00 N ATOM 309 CA GLY A 22 20.172 -6.275 0.154 1.00 0.00 C ATOM 310 C GLY A 22 19.172 -5.220 0.571 1.00 0.00 C ATOM 311 O GLY A 22 18.829 -5.115 1.749 1.00 0.00 O ATOM 0 H GLY A 22 19.341 -6.226 -1.765 1.00 0.00 H new ATOM 0 HA2 GLY A 22 19.926 -7.218 0.643 1.00 0.00 H new ATOM 0 HA3 GLY A 22 21.165 -5.987 0.500 1.00 0.00 H new ATOM 315 N ALA A 23 18.707 -4.428 -0.389 1.00 0.00 N ATOM 316 CA ALA A 23 17.750 -3.377 -0.095 1.00 0.00 C ATOM 317 C ALA A 23 16.729 -3.235 -1.203 1.00 0.00 C ATOM 318 O ALA A 23 17.017 -2.742 -2.295 1.00 0.00 O ATOM 319 CB ALA A 23 18.480 -2.073 0.156 1.00 0.00 C ATOM 0 H ALA A 23 18.977 -4.496 -1.370 1.00 0.00 H new ATOM 0 HA ALA A 23 17.202 -3.647 0.808 1.00 0.00 H new ATOM 0 HB1 ALA A 23 17.757 -1.288 0.376 1.00 0.00 H new ATOM 0 HB2 ALA A 23 19.156 -2.192 1.003 1.00 0.00 H new ATOM 0 HB3 ALA A 23 19.053 -1.800 -0.730 1.00 0.00 H new ATOM 325 N PRO A 24 15.523 -3.723 -0.922 1.00 0.00 N ATOM 326 CA PRO A 24 14.408 -3.738 -1.840 1.00 0.00 C ATOM 327 C PRO A 24 13.348 -2.684 -1.557 1.00 0.00 C ATOM 328 O PRO A 24 12.272 -2.992 -1.044 1.00 0.00 O ATOM 329 CB PRO A 24 13.855 -5.133 -1.572 1.00 0.00 C ATOM 330 CG PRO A 24 14.194 -5.435 -0.139 1.00 0.00 C ATOM 331 CD PRO A 24 15.150 -4.372 0.326 1.00 0.00 C ATOM 0 HA PRO A 24 14.704 -3.520 -2.866 1.00 0.00 H new ATOM 0 HB2 PRO A 24 12.778 -5.165 -1.735 1.00 0.00 H new ATOM 0 HB3 PRO A 24 14.301 -5.867 -2.243 1.00 0.00 H new ATOM 0 HG2 PRO A 24 13.294 -5.439 0.476 1.00 0.00 H new ATOM 0 HG3 PRO A 24 14.645 -6.423 -0.051 1.00 0.00 H new ATOM 0 HD2 PRO A 24 14.679 -3.677 1.021 1.00 0.00 H new ATOM 0 HD3 PRO A 24 16.014 -4.797 0.837 1.00 0.00 H new ATOM 339 N ILE A 25 13.655 -1.448 -1.910 1.00 0.00 N ATOM 340 CA ILE A 25 12.751 -0.342 -1.732 1.00 0.00 C ATOM 341 C ILE A 25 11.327 -0.673 -2.149 1.00 0.00 C ATOM 342 O ILE A 25 11.014 -1.822 -2.452 1.00 0.00 O ATOM 343 CB ILE A 25 13.280 0.849 -2.519 1.00 0.00 C ATOM 344 CG1 ILE A 25 14.557 1.297 -1.856 1.00 0.00 C ATOM 345 CG2 ILE A 25 12.269 1.968 -2.506 1.00 0.00 C ATOM 346 CD1 ILE A 25 14.367 1.424 -0.368 1.00 0.00 C ATOM 0 H ILE A 25 14.547 -1.189 -2.331 1.00 0.00 H new ATOM 0 HA ILE A 25 12.706 -0.105 -0.669 1.00 0.00 H new ATOM 0 HB ILE A 25 13.463 0.573 -3.557 1.00 0.00 H new ATOM 0 HG12 ILE A 25 15.352 0.582 -2.066 1.00 0.00 H new ATOM 0 HG13 ILE A 25 14.871 2.255 -2.271 1.00 0.00 H new ATOM 0 HG21 ILE A 25 12.657 2.815 -3.072 1.00 0.00 H new ATOM 0 HG22 ILE A 25 11.339 1.624 -2.960 1.00 0.00 H new ATOM 0 HG23 ILE A 25 12.079 2.275 -1.477 1.00 0.00 H new ATOM 0 HD11 ILE A 25 15.301 1.748 0.092 1.00 0.00 H new ATOM 0 HD12 ILE A 25 13.587 2.157 -0.162 1.00 0.00 H new ATOM 0 HD13 ILE A 25 14.075 0.458 0.045 1.00 0.00 H new ATOM 358 N LEU A 26 10.449 0.329 -2.105 1.00 0.00 N ATOM 359 CA LEU A 26 9.050 0.113 -2.416 1.00 0.00 C ATOM 360 C LEU A 26 8.355 1.296 -3.040 1.00 0.00 C ATOM 361 O LEU A 26 8.966 2.224 -3.567 1.00 0.00 O ATOM 362 CB LEU A 26 8.344 -0.196 -1.124 1.00 0.00 C ATOM 363 CG LEU A 26 9.287 -0.522 -0.001 1.00 0.00 C ATOM 364 CD1 LEU A 26 8.763 0.030 1.302 1.00 0.00 C ATOM 365 CD2 LEU A 26 9.536 -2.016 0.084 1.00 0.00 C ATOM 0 H LEU A 26 10.687 1.290 -1.858 1.00 0.00 H new ATOM 0 HA LEU A 26 9.011 -0.695 -3.147 1.00 0.00 H new ATOM 0 HB2 LEU A 26 7.730 0.658 -0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 26 7.668 -1.037 -1.278 1.00 0.00 H new ATOM 0 HG LEU A 26 10.246 -0.046 -0.204 1.00 0.00 H new ATOM 0 HD11 LEU A 26 9.457 -0.214 2.106 1.00 0.00 H new ATOM 0 HD12 LEU A 26 8.664 1.113 1.225 1.00 0.00 H new ATOM 0 HD13 LEU A 26 7.789 -0.409 1.518 1.00 0.00 H new ATOM 0 HD21 LEU A 26 10.222 -2.224 0.905 1.00 0.00 H new ATOM 0 HD22 LEU A 26 8.592 -2.533 0.259 1.00 0.00 H new ATOM 0 HD23 LEU A 26 9.973 -2.366 -0.851 1.00 0.00 H new ATOM 377 N GLN A 27 7.040 1.216 -2.944 1.00 0.00 N ATOM 378 CA GLN A 27 6.143 2.243 -3.463 1.00 0.00 C ATOM 379 C GLN A 27 4.722 1.696 -3.619 1.00 0.00 C ATOM 380 O GLN A 27 4.315 1.279 -4.704 1.00 0.00 O ATOM 381 CB GLN A 27 6.671 2.783 -4.792 1.00 0.00 C ATOM 382 CG GLN A 27 5.601 3.377 -5.696 1.00 0.00 C ATOM 383 CD GLN A 27 6.179 3.970 -6.967 1.00 0.00 C ATOM 384 OE1 GLN A 27 7.289 3.630 -7.375 1.00 0.00 O ATOM 385 NE2 GLN A 27 5.428 4.862 -7.600 1.00 0.00 N ATOM 0 H GLN A 27 6.558 0.434 -2.502 1.00 0.00 H new ATOM 0 HA GLN A 27 6.106 3.065 -2.748 1.00 0.00 H new ATOM 0 HB2 GLN A 27 7.422 3.546 -4.588 1.00 0.00 H new ATOM 0 HB3 GLN A 27 7.173 1.976 -5.325 1.00 0.00 H new ATOM 0 HG2 GLN A 27 4.879 2.603 -5.956 1.00 0.00 H new ATOM 0 HG3 GLN A 27 5.058 4.150 -5.152 1.00 0.00 H new ATOM 0 HE21 GLN A 27 4.513 5.115 -7.227 1.00 0.00 H new ATOM 0 HE22 GLN A 27 5.765 5.294 -8.460 1.00 0.00 H new ATOM 394 N CYS A 28 3.976 1.698 -2.516 1.00 0.00 N ATOM 395 CA CYS A 28 2.599 1.205 -2.505 1.00 0.00 C ATOM 396 C CYS A 28 1.899 1.524 -3.824 1.00 0.00 C ATOM 397 O CYS A 28 1.471 2.656 -4.042 1.00 0.00 O ATOM 398 CB CYS A 28 1.799 1.839 -1.358 1.00 0.00 C ATOM 399 SG CYS A 28 1.754 0.855 0.179 1.00 0.00 S ATOM 0 H CYS A 28 4.304 2.038 -1.612 1.00 0.00 H new ATOM 0 HA CYS A 28 2.642 0.125 -2.365 1.00 0.00 H new ATOM 0 HB2 CYS A 28 2.225 2.817 -1.134 1.00 0.00 H new ATOM 0 HB3 CYS A 28 0.776 2.006 -1.696 1.00 0.00 H new ATOM 404 N MET A 29 1.777 0.535 -4.701 1.00 0.00 N ATOM 405 CA MET A 29 1.117 0.748 -5.988 1.00 0.00 C ATOM 406 C MET A 29 -0.221 0.018 -6.050 1.00 0.00 C ATOM 407 O MET A 29 -0.368 -1.079 -5.511 1.00 0.00 O ATOM 408 CB MET A 29 2.015 0.285 -7.136 1.00 0.00 C ATOM 409 CG MET A 29 1.839 1.090 -8.414 1.00 0.00 C ATOM 410 SD MET A 29 3.346 1.956 -8.900 1.00 0.00 S ATOM 411 CE MET A 29 2.667 3.409 -9.701 1.00 0.00 C ATOM 0 H MET A 29 2.121 -0.413 -4.550 1.00 0.00 H new ATOM 0 HA MET A 29 0.931 1.817 -6.091 1.00 0.00 H new ATOM 0 HB2 MET A 29 3.056 0.347 -6.819 1.00 0.00 H new ATOM 0 HB3 MET A 29 1.808 -0.764 -7.347 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.531 0.423 -9.220 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.036 1.814 -8.275 1.00 0.00 H new ATOM 0 HE1 MET A 29 3.480 4.043 -10.055 1.00 0.00 H new ATOM 0 HE2 MET A 29 2.050 3.104 -10.546 1.00 0.00 H new ATOM 0 HE3 MET A 29 2.057 3.965 -8.989 1.00 0.00 H new ATOM 894 N VAL A 61 -1.635 6.035 1.418 1.00 0.00 N ATOM 895 CA VAL A 61 -0.524 6.945 1.664 1.00 0.00 C ATOM 896 C VAL A 61 0.387 6.401 2.757 1.00 0.00 C ATOM 897 O VAL A 61 0.419 6.927 3.869 1.00 0.00 O ATOM 898 CB VAL A 61 -1.021 8.344 2.075 1.00 0.00 C ATOM 899 CG1 VAL A 61 -1.882 8.262 3.326 1.00 0.00 C ATOM 900 CG2 VAL A 61 0.154 9.286 2.293 1.00 0.00 C ATOM 0 HA VAL A 61 0.033 7.029 0.731 1.00 0.00 H new ATOM 0 HB VAL A 61 -1.633 8.741 1.265 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -2.223 9.261 3.599 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -2.745 7.624 3.133 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -1.296 7.842 4.144 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -0.217 10.269 2.583 1.00 0.00 H new ATOM 0 HG22 VAL A 61 0.794 8.893 3.083 1.00 0.00 H new ATOM 0 HG23 VAL A 61 0.727 9.372 1.370 1.00 0.00 H new ATOM 910 N ALA A 62 1.121 5.337 2.428 1.00 0.00 N ATOM 911 CA ALA A 62 2.034 4.696 3.370 1.00 0.00 C ATOM 912 C ALA A 62 1.873 5.237 4.785 1.00 0.00 C ATOM 913 O ALA A 62 2.298 6.351 5.091 1.00 0.00 O ATOM 914 CB ALA A 62 3.475 4.854 2.914 1.00 0.00 C ATOM 0 H ALA A 62 1.099 4.899 1.507 1.00 0.00 H new ATOM 0 HA ALA A 62 1.778 3.637 3.389 1.00 0.00 H new ATOM 0 HB1 ALA A 62 4.138 4.369 3.630 1.00 0.00 H new ATOM 0 HB2 ALA A 62 3.599 4.393 1.934 1.00 0.00 H new ATOM 0 HB3 ALA A 62 3.722 5.914 2.850 1.00 0.00 H new ATOM 920 N LYS A 63 1.284 4.425 5.650 1.00 0.00 N ATOM 921 CA LYS A 63 1.090 4.795 7.039 1.00 0.00 C ATOM 922 C LYS A 63 2.424 5.170 7.650 1.00 0.00 C ATOM 923 O LYS A 63 2.535 6.119 8.427 1.00 0.00 O ATOM 924 CB LYS A 63 0.496 3.624 7.811 1.00 0.00 C ATOM 925 CG LYS A 63 0.126 3.973 9.240 1.00 0.00 C ATOM 926 CD LYS A 63 0.546 2.879 10.207 1.00 0.00 C ATOM 927 CE LYS A 63 -0.580 1.891 10.455 1.00 0.00 C ATOM 928 NZ LYS A 63 -1.673 2.487 11.273 1.00 0.00 N ATOM 0 H LYS A 63 0.931 3.499 5.409 1.00 0.00 H new ATOM 0 HA LYS A 63 0.407 5.643 7.091 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -0.392 3.268 7.290 1.00 0.00 H new ATOM 0 HB3 LYS A 63 1.212 2.802 7.819 1.00 0.00 H new ATOM 0 HG2 LYS A 63 0.603 4.912 9.522 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -0.950 4.129 9.311 1.00 0.00 H new ATOM 0 HD2 LYS A 63 1.412 2.352 9.807 1.00 0.00 H new ATOM 0 HD3 LYS A 63 0.853 3.326 11.152 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.984 1.554 9.500 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -0.185 1.011 10.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -2.249 1.728 11.688 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -1.262 3.065 12.034 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.272 3.085 10.669 1.00 0.00 H new ATOM 942 N SER A 64 3.438 4.410 7.267 1.00 0.00 N ATOM 943 CA SER A 64 4.789 4.627 7.736 1.00 0.00 C ATOM 944 C SER A 64 5.761 4.317 6.612 1.00 0.00 C ATOM 945 O SER A 64 5.606 3.323 5.903 1.00 0.00 O ATOM 946 CB SER A 64 5.089 3.761 8.960 1.00 0.00 C ATOM 947 OG SER A 64 3.985 3.730 9.848 1.00 0.00 O ATOM 0 H SER A 64 3.343 3.626 6.622 1.00 0.00 H new ATOM 0 HA SER A 64 4.899 5.669 8.035 1.00 0.00 H new ATOM 0 HB2 SER A 64 5.331 2.747 8.641 1.00 0.00 H new ATOM 0 HB3 SER A 64 5.965 4.150 9.478 1.00 0.00 H new ATOM 0 HG SER A 64 4.203 3.168 10.621 1.00 0.00 H new ATOM 953 N TYR A 65 6.736 5.185 6.428 1.00 0.00 N ATOM 954 CA TYR A 65 7.701 5.014 5.358 1.00 0.00 C ATOM 955 C TYR A 65 9.116 4.880 5.873 1.00 0.00 C ATOM 956 O TYR A 65 9.433 5.303 6.985 1.00 0.00 O ATOM 957 CB TYR A 65 7.631 6.211 4.427 1.00 0.00 C ATOM 958 CG TYR A 65 7.156 7.475 5.104 1.00 0.00 C ATOM 959 CD1 TYR A 65 7.899 8.061 6.119 1.00 0.00 C ATOM 960 CD2 TYR A 65 5.964 8.078 4.727 1.00 0.00 C ATOM 961 CE1 TYR A 65 7.466 9.216 6.743 1.00 0.00 C ATOM 962 CE2 TYR A 65 5.524 9.235 5.345 1.00 0.00 C ATOM 963 CZ TYR A 65 6.278 9.799 6.353 1.00 0.00 C ATOM 964 OH TYR A 65 5.845 10.949 6.971 1.00 0.00 O ATOM 0 H TYR A 65 6.882 6.014 7.004 1.00 0.00 H new ATOM 0 HA TYR A 65 7.448 4.092 4.834 1.00 0.00 H new ATOM 0 HB2 TYR A 65 8.618 6.387 3.999 1.00 0.00 H new ATOM 0 HB3 TYR A 65 6.961 5.978 3.599 1.00 0.00 H new ATOM 0 HD1 TYR A 65 8.830 7.608 6.426 1.00 0.00 H new ATOM 0 HD2 TYR A 65 5.371 7.637 3.939 1.00 0.00 H new ATOM 0 HE1 TYR A 65 8.055 9.660 7.532 1.00 0.00 H new ATOM 0 HE2 TYR A 65 4.595 9.694 5.040 1.00 0.00 H new ATOM 0 HH TYR A 65 4.992 11.230 6.578 1.00 0.00 H new ATOM 974 N ASN A 66 9.978 4.332 5.028 1.00 0.00 N ATOM 975 CA ASN A 66 11.385 4.196 5.379 1.00 0.00 C ATOM 976 C ASN A 66 12.197 4.889 4.317 1.00 0.00 C ATOM 977 O ASN A 66 13.346 4.548 4.035 1.00 0.00 O ATOM 978 CB ASN A 66 11.797 2.735 5.509 1.00 0.00 C ATOM 979 CG ASN A 66 12.302 2.392 6.896 1.00 0.00 C ATOM 980 OD1 ASN A 66 11.676 2.732 7.900 1.00 0.00 O ATOM 981 ND2 ASN A 66 13.445 1.718 6.953 1.00 0.00 N ATOM 0 H ASN A 66 9.732 3.978 4.104 1.00 0.00 H new ATOM 0 HA ASN A 66 11.562 4.654 6.352 1.00 0.00 H new ATOM 0 HB2 ASN A 66 10.945 2.099 5.269 1.00 0.00 H new ATOM 0 HB3 ASN A 66 12.575 2.515 4.778 1.00 0.00 H new ATOM 0 HD21 ASN A 66 13.840 1.460 7.857 1.00 0.00 H new ATOM 0 HD22 ASN A 66 13.927 1.458 6.093 1.00 0.00 H new ATOM 988 N ARG A 67 11.535 5.864 3.741 1.00 0.00 N ATOM 989 CA ARG A 67 12.072 6.697 2.677 1.00 0.00 C ATOM 990 C ARG A 67 13.538 6.414 2.411 1.00 0.00 C ATOM 991 O ARG A 67 14.367 6.419 3.321 1.00 0.00 O ATOM 992 CB ARG A 67 11.871 8.160 3.035 1.00 0.00 C ATOM 993 CG ARG A 67 11.302 8.996 1.907 1.00 0.00 C ATOM 994 CD ARG A 67 11.614 10.470 2.107 1.00 0.00 C ATOM 995 NE ARG A 67 11.683 10.823 3.522 1.00 0.00 N ATOM 996 CZ ARG A 67 12.440 11.804 4.004 1.00 0.00 C ATOM 997 NH1 ARG A 67 13.191 12.530 3.187 1.00 0.00 N ATOM 998 NH2 ARG A 67 12.447 12.060 5.306 1.00 0.00 N ATOM 0 H ARG A 67 10.581 6.111 4.003 1.00 0.00 H new ATOM 0 HA ARG A 67 11.533 6.461 1.759 1.00 0.00 H new ATOM 0 HB2 ARG A 67 11.204 8.225 3.894 1.00 0.00 H new ATOM 0 HB3 ARG A 67 12.828 8.584 3.341 1.00 0.00 H new ATOM 0 HG2 ARG A 67 11.716 8.659 0.956 1.00 0.00 H new ATOM 0 HG3 ARG A 67 10.223 8.854 1.853 1.00 0.00 H new ATOM 0 HD2 ARG A 67 12.563 10.709 1.626 1.00 0.00 H new ATOM 0 HD3 ARG A 67 10.848 11.073 1.619 1.00 0.00 H new ATOM 0 HE ARG A 67 11.117 10.286 4.179 1.00 0.00 H new ATOM 0 HH11 ARG A 67 13.189 12.337 2.186 1.00 0.00 H new ATOM 0 HH12 ARG A 67 13.771 13.282 3.560 1.00 0.00 H new ATOM 0 HH21 ARG A 67 11.871 11.504 5.938 1.00 0.00 H new ATOM 0 HH22 ARG A 67 13.028 12.813 5.675 1.00 0.00 H new ATOM 1012 N VAL A 68 13.847 6.180 1.146 1.00 0.00 N ATOM 1013 CA VAL A 68 15.213 5.900 0.734 1.00 0.00 C ATOM 1014 C VAL A 68 15.578 6.691 -0.506 1.00 0.00 C ATOM 1015 O VAL A 68 16.309 6.209 -1.367 1.00 0.00 O ATOM 1016 CB VAL A 68 15.436 4.390 0.466 1.00 0.00 C ATOM 1017 CG1 VAL A 68 14.684 3.534 1.480 1.00 0.00 C ATOM 1018 CG2 VAL A 68 15.016 4.009 -0.952 1.00 0.00 C ATOM 0 H VAL A 68 13.168 6.178 0.385 1.00 0.00 H new ATOM 0 HA VAL A 68 15.859 6.203 1.558 1.00 0.00 H new ATOM 0 HB VAL A 68 16.504 4.198 0.572 1.00 0.00 H new ATOM 0 HG11 VAL A 68 14.859 2.479 1.267 1.00 0.00 H new ATOM 0 HG12 VAL A 68 15.038 3.765 2.485 1.00 0.00 H new ATOM 0 HG13 VAL A 68 13.617 3.745 1.414 1.00 0.00 H new ATOM 0 HG21 VAL A 68 15.185 2.944 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 68 13.958 4.233 -1.091 1.00 0.00 H new ATOM 0 HG23 VAL A 68 15.604 4.579 -1.671 1.00 0.00 H new ATOM 1028 N THR A 69 15.063 7.907 -0.578 1.00 0.00 N ATOM 1029 CA THR A 69 15.317 8.790 -1.715 1.00 0.00 C ATOM 1030 C THR A 69 16.522 8.307 -2.504 1.00 0.00 C ATOM 1031 O THR A 69 17.624 8.180 -1.968 1.00 0.00 O ATOM 1032 CB THR A 69 15.529 10.231 -1.263 1.00 0.00 C ATOM 1033 OG1 THR A 69 14.321 10.784 -0.766 1.00 0.00 O ATOM 1034 CG2 THR A 69 16.025 11.130 -2.377 1.00 0.00 C ATOM 0 H THR A 69 14.462 8.311 0.140 1.00 0.00 H new ATOM 0 HA THR A 69 14.438 8.763 -2.358 1.00 0.00 H new ATOM 0 HB THR A 69 16.289 10.187 -0.483 1.00 0.00 H new ATOM 0 HG1 THR A 69 14.478 11.708 -0.480 1.00 0.00 H new ATOM 0 HG21 THR A 69 16.157 12.143 -1.996 1.00 0.00 H new ATOM 0 HG22 THR A 69 16.978 10.755 -2.750 1.00 0.00 H new ATOM 0 HG23 THR A 69 15.297 11.140 -3.188 1.00 0.00 H new ATOM 1042 N VAL A 70 16.295 8.011 -3.770 1.00 0.00 N ATOM 1043 CA VAL A 70 17.347 7.505 -4.638 1.00 0.00 C ATOM 1044 C VAL A 70 17.498 8.324 -5.900 1.00 0.00 C ATOM 1045 O VAL A 70 16.954 9.418 -6.029 1.00 0.00 O ATOM 1046 CB VAL A 70 17.071 6.049 -5.037 1.00 0.00 C ATOM 1047 CG1 VAL A 70 18.360 5.242 -5.060 1.00 0.00 C ATOM 1048 CG2 VAL A 70 16.067 5.432 -4.084 1.00 0.00 C ATOM 0 H VAL A 70 15.387 8.112 -4.224 1.00 0.00 H new ATOM 0 HA VAL A 70 18.272 7.573 -4.065 1.00 0.00 H new ATOM 0 HB VAL A 70 16.651 6.036 -6.043 1.00 0.00 H new ATOM 0 HG11 VAL A 70 18.140 4.213 -5.345 1.00 0.00 H new ATOM 0 HG12 VAL A 70 19.050 5.679 -5.782 1.00 0.00 H new ATOM 0 HG13 VAL A 70 18.815 5.254 -4.070 1.00 0.00 H new ATOM 0 HG21 VAL A 70 15.877 4.399 -4.375 1.00 0.00 H new ATOM 0 HG22 VAL A 70 16.466 5.456 -3.070 1.00 0.00 H new ATOM 0 HG23 VAL A 70 15.135 5.997 -4.121 1.00 0.00 H new ATOM 1058 N MET A 71 18.258 7.767 -6.824 1.00 0.00 N ATOM 1059 CA MET A 71 18.517 8.407 -8.095 1.00 0.00 C ATOM 1060 C MET A 71 18.823 9.878 -7.911 1.00 0.00 C ATOM 1061 O MET A 71 19.592 10.262 -7.028 1.00 0.00 O ATOM 1062 CB MET A 71 17.323 8.236 -9.026 1.00 0.00 C ATOM 1063 CG MET A 71 17.231 6.847 -9.595 1.00 0.00 C ATOM 1064 SD MET A 71 17.007 6.842 -11.385 1.00 0.00 S ATOM 1065 CE MET A 71 18.348 7.911 -11.898 1.00 0.00 C ATOM 0 H MET A 71 18.711 6.860 -6.713 1.00 0.00 H new ATOM 0 HA MET A 71 19.389 7.929 -8.541 1.00 0.00 H new ATOM 0 HB2 MET A 71 16.406 8.464 -8.482 1.00 0.00 H new ATOM 0 HB3 MET A 71 17.396 8.955 -9.842 1.00 0.00 H new ATOM 0 HG2 MET A 71 18.137 6.295 -9.345 1.00 0.00 H new ATOM 0 HG3 MET A 71 16.399 6.321 -9.127 1.00 0.00 H new ATOM 0 HE1 MET A 71 18.748 7.561 -12.850 1.00 0.00 H new ATOM 0 HE2 MET A 71 17.978 8.930 -12.013 1.00 0.00 H new ATOM 0 HE3 MET A 71 19.136 7.894 -11.145 1.00 0.00 H new ATOM 1075 N GLY A 72 18.208 10.701 -8.743 1.00 0.00 N ATOM 1076 CA GLY A 72 18.412 12.118 -8.656 1.00 0.00 C ATOM 1077 C GLY A 72 17.494 12.754 -7.633 1.00 0.00 C ATOM 1078 O GLY A 72 17.205 13.948 -7.702 1.00 0.00 O ATOM 0 H GLY A 72 17.568 10.404 -9.480 1.00 0.00 H new ATOM 0 HA2 GLY A 72 19.449 12.321 -8.390 1.00 0.00 H new ATOM 0 HA3 GLY A 72 18.239 12.571 -9.632 1.00 0.00 H new ATOM 1082 N GLY A 73 17.031 11.944 -6.685 1.00 0.00 N ATOM 1083 CA GLY A 73 16.139 12.436 -5.657 1.00 0.00 C ATOM 1084 C GLY A 73 14.788 11.751 -5.696 1.00 0.00 C ATOM 1085 O GLY A 73 13.761 12.382 -5.450 1.00 0.00 O ATOM 0 H GLY A 73 17.260 10.953 -6.613 1.00 0.00 H new ATOM 0 HA2 GLY A 73 16.595 12.282 -4.679 1.00 0.00 H new ATOM 0 HA3 GLY A 73 16.003 13.511 -5.780 1.00 0.00 H new ATOM 1089 N PHE A 74 14.785 10.453 -5.999 1.00 0.00 N ATOM 1090 CA PHE A 74 13.544 9.694 -6.055 1.00 0.00 C ATOM 1091 C PHE A 74 12.962 9.551 -4.661 1.00 0.00 C ATOM 1092 O PHE A 74 13.510 10.088 -3.697 1.00 0.00 O ATOM 1093 CB PHE A 74 13.780 8.315 -6.676 1.00 0.00 C ATOM 1094 CG PHE A 74 13.772 8.326 -8.181 1.00 0.00 C ATOM 1095 CD1 PHE A 74 14.306 9.395 -8.882 1.00 0.00 C ATOM 1096 CD2 PHE A 74 13.230 7.266 -8.892 1.00 0.00 C ATOM 1097 CE1 PHE A 74 14.299 9.409 -10.265 1.00 0.00 C ATOM 1098 CE2 PHE A 74 13.219 7.275 -10.274 1.00 0.00 C ATOM 1099 CZ PHE A 74 13.755 8.347 -10.962 1.00 0.00 C ATOM 0 H PHE A 74 15.624 9.912 -6.208 1.00 0.00 H new ATOM 0 HA PHE A 74 12.835 10.233 -6.683 1.00 0.00 H new ATOM 0 HB2 PHE A 74 14.738 7.928 -6.328 1.00 0.00 H new ATOM 0 HB3 PHE A 74 13.011 7.629 -6.321 1.00 0.00 H new ATOM 0 HD1 PHE A 74 14.733 10.227 -8.342 1.00 0.00 H new ATOM 0 HD2 PHE A 74 12.812 6.424 -8.360 1.00 0.00 H new ATOM 0 HE1 PHE A 74 14.718 10.249 -10.799 1.00 0.00 H new ATOM 0 HE2 PHE A 74 12.792 6.444 -10.816 1.00 0.00 H new ATOM 0 HZ PHE A 74 13.749 8.355 -12.042 1.00 0.00 H new ATOM 1109 N LYS A 75 11.853 8.840 -4.550 1.00 0.00 N ATOM 1110 CA LYS A 75 11.218 8.658 -3.255 1.00 0.00 C ATOM 1111 C LYS A 75 10.289 7.449 -3.240 1.00 0.00 C ATOM 1112 O LYS A 75 9.487 7.248 -4.152 1.00 0.00 O ATOM 1113 CB LYS A 75 10.443 9.916 -2.877 1.00 0.00 C ATOM 1114 CG LYS A 75 11.337 11.069 -2.455 1.00 0.00 C ATOM 1115 CD LYS A 75 10.714 11.875 -1.330 1.00 0.00 C ATOM 1116 CE LYS A 75 10.442 13.306 -1.761 1.00 0.00 C ATOM 1117 NZ LYS A 75 8.986 13.569 -1.920 1.00 0.00 N ATOM 0 H LYS A 75 11.378 8.384 -5.329 1.00 0.00 H new ATOM 0 HA LYS A 75 12.005 8.476 -2.523 1.00 0.00 H new ATOM 0 HB2 LYS A 75 9.835 10.229 -3.726 1.00 0.00 H new ATOM 0 HB3 LYS A 75 9.757 9.681 -2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 75 12.304 10.682 -2.134 1.00 0.00 H new ATOM 0 HG3 LYS A 75 11.522 11.719 -3.310 1.00 0.00 H new ATOM 0 HD2 LYS A 75 9.782 11.404 -1.015 1.00 0.00 H new ATOM 0 HD3 LYS A 75 11.380 11.873 -0.467 1.00 0.00 H new ATOM 0 HE2 LYS A 75 10.857 13.993 -1.023 1.00 0.00 H new ATOM 0 HE3 LYS A 75 10.952 13.505 -2.704 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 8.842 14.556 -2.215 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 8.595 12.931 -2.642 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 8.502 13.404 -1.014 1.00 0.00 H new ATOM 1131 N VAL A 76 10.407 6.658 -2.183 1.00 0.00 N ATOM 1132 CA VAL A 76 9.591 5.465 -1.999 1.00 0.00 C ATOM 1133 C VAL A 76 9.194 5.350 -0.565 1.00 0.00 C ATOM 1134 O VAL A 76 8.765 4.291 -0.109 1.00 0.00 O ATOM 1135 CB VAL A 76 10.386 4.198 -2.364 1.00 0.00 C ATOM 1136 CG1 VAL A 76 10.661 4.166 -3.862 1.00 0.00 C ATOM 1137 CG2 VAL A 76 11.687 4.254 -1.574 1.00 0.00 C ATOM 0 H VAL A 76 11.072 6.825 -1.428 1.00 0.00 H new ATOM 0 HA VAL A 76 8.717 5.553 -2.644 1.00 0.00 H new ATOM 0 HB VAL A 76 9.828 3.295 -2.119 1.00 0.00 H new ATOM 0 HG11 VAL A 76 11.224 3.266 -4.109 1.00 0.00 H new ATOM 0 HG12 VAL A 76 9.716 4.164 -4.405 1.00 0.00 H new ATOM 0 HG13 VAL A 76 11.240 5.045 -4.144 1.00 0.00 H new ATOM 0 HG21 VAL A 76 12.288 3.373 -1.800 1.00 0.00 H new ATOM 0 HG22 VAL A 76 12.241 5.152 -1.849 1.00 0.00 H new ATOM 0 HG23 VAL A 76 11.464 4.277 -0.507 1.00 0.00 H new ATOM 1147 N GLU A 77 9.368 6.450 0.139 1.00 0.00 N ATOM 1148 CA GLU A 77 9.068 6.490 1.564 1.00 0.00 C ATOM 1149 C GLU A 77 9.074 5.056 2.047 1.00 0.00 C ATOM 1150 O GLU A 77 8.135 4.595 2.689 1.00 0.00 O ATOM 1151 CB GLU A 77 7.704 7.138 1.806 1.00 0.00 C ATOM 1152 CG GLU A 77 7.090 7.745 0.558 1.00 0.00 C ATOM 1153 CD GLU A 77 7.707 9.080 0.194 1.00 0.00 C ATOM 1154 OE1 GLU A 77 8.470 9.626 1.020 1.00 0.00 O ATOM 1155 OE2 GLU A 77 7.429 9.580 -0.915 1.00 0.00 O ATOM 0 H GLU A 77 9.714 7.328 -0.247 1.00 0.00 H new ATOM 0 HA GLU A 77 9.804 7.085 2.104 1.00 0.00 H new ATOM 0 HB2 GLU A 77 7.022 6.390 2.209 1.00 0.00 H new ATOM 0 HB3 GLU A 77 7.809 7.915 2.564 1.00 0.00 H new ATOM 0 HG2 GLU A 77 7.212 7.053 -0.276 1.00 0.00 H new ATOM 0 HG3 GLU A 77 6.018 7.874 0.711 1.00 0.00 H new ATOM 1162 N ASN A 78 10.122 4.339 1.627 1.00 0.00 N ATOM 1163 CA ASN A 78 10.242 2.920 1.894 1.00 0.00 C ATOM 1164 C ASN A 78 9.025 2.481 2.647 1.00 0.00 C ATOM 1165 O ASN A 78 9.074 2.231 3.851 1.00 0.00 O ATOM 1166 CB ASN A 78 11.466 2.543 2.694 1.00 0.00 C ATOM 1167 CG ASN A 78 11.451 1.054 2.935 1.00 0.00 C ATOM 1168 OD1 ASN A 78 10.394 0.468 3.163 1.00 0.00 O ATOM 1169 ND2 ASN A 78 12.601 0.429 2.931 1.00 0.00 N ATOM 0 H ASN A 78 10.900 4.732 1.097 1.00 0.00 H new ATOM 0 HA ASN A 78 10.339 2.423 0.929 1.00 0.00 H new ATOM 0 HB2 ASN A 78 12.370 2.829 2.157 1.00 0.00 H new ATOM 0 HB3 ASN A 78 11.476 3.079 3.643 1.00 0.00 H new ATOM 0 HD21 ASN A 78 12.638 -0.573 3.121 1.00 0.00 H new ATOM 0 HD22 ASN A 78 13.460 0.943 2.738 1.00 0.00 H new ATOM 1174 N HIS A 79 7.921 2.457 1.951 1.00 0.00 N ATOM 1175 CA HIS A 79 6.677 2.126 2.580 1.00 0.00 C ATOM 1176 C HIS A 79 6.833 1.015 3.589 1.00 0.00 C ATOM 1177 O HIS A 79 7.116 -0.136 3.267 1.00 0.00 O ATOM 1178 CB HIS A 79 5.597 1.848 1.548 1.00 0.00 C ATOM 1179 CG HIS A 79 5.313 3.076 0.771 1.00 0.00 C ATOM 1180 ND1 HIS A 79 4.314 3.208 -0.153 1.00 0.00 N ATOM 1181 CD2 HIS A 79 5.964 4.255 0.802 1.00 0.00 C ATOM 1182 CE1 HIS A 79 4.391 4.445 -0.662 1.00 0.00 C ATOM 1183 NE2 HIS A 79 5.378 5.127 -0.111 1.00 0.00 N ATOM 0 H HIS A 79 7.860 2.662 0.954 1.00 0.00 H new ATOM 0 HA HIS A 79 6.347 2.996 3.148 1.00 0.00 H new ATOM 0 HB2 HIS A 79 5.918 1.050 0.879 1.00 0.00 H new ATOM 0 HB3 HIS A 79 4.689 1.503 2.043 1.00 0.00 H new ATOM 0 HD2 HIS A 79 6.807 4.487 1.435 1.00 0.00 H new ATOM 0 HE1 HIS A 79 3.731 4.834 -1.424 1.00 0.00 H new ATOM 0 HE2 HIS A 79 5.653 6.089 -0.312 1.00 0.00 H new ATOM 1191 N THR A 80 6.662 1.404 4.828 1.00 0.00 N ATOM 1192 CA THR A 80 6.784 0.487 5.941 1.00 0.00 C ATOM 1193 C THR A 80 5.408 0.198 6.536 1.00 0.00 C ATOM 1194 O THR A 80 5.251 -0.696 7.366 1.00 0.00 O ATOM 1195 CB THR A 80 7.743 1.069 6.978 1.00 0.00 C ATOM 1196 OG1 THR A 80 7.101 2.067 7.753 1.00 0.00 O ATOM 1197 CG2 THR A 80 8.978 1.694 6.347 1.00 0.00 C ATOM 0 H THR A 80 6.435 2.362 5.096 1.00 0.00 H new ATOM 0 HA THR A 80 7.195 -0.462 5.597 1.00 0.00 H new ATOM 0 HB THR A 80 8.050 0.230 7.603 1.00 0.00 H new ATOM 0 HG1 THR A 80 7.732 2.426 8.412 1.00 0.00 H new ATOM 0 HG21 THR A 80 9.625 2.092 7.129 1.00 0.00 H new ATOM 0 HG22 THR A 80 9.519 0.937 5.779 1.00 0.00 H new ATOM 0 HG23 THR A 80 8.677 2.502 5.680 1.00 0.00 H new ATOM 1205 N ALA A 81 4.408 0.958 6.081 1.00 0.00 N ATOM 1206 CA ALA A 81 3.040 0.793 6.526 1.00 0.00 C ATOM 1207 C ALA A 81 2.119 1.543 5.571 1.00 0.00 C ATOM 1208 O ALA A 81 2.354 2.710 5.276 1.00 0.00 O ATOM 1209 CB ALA A 81 2.884 1.297 7.953 1.00 0.00 C ATOM 0 H ALA A 81 4.534 1.702 5.394 1.00 0.00 H new ATOM 0 HA ALA A 81 2.772 -0.263 6.521 1.00 0.00 H new ATOM 0 HB1 ALA A 81 1.851 1.167 8.274 1.00 0.00 H new ATOM 0 HB2 ALA A 81 3.543 0.732 8.612 1.00 0.00 H new ATOM 0 HB3 ALA A 81 3.147 2.354 7.996 1.00 0.00 H new ATOM 1215 N CYS A 82 1.091 0.870 5.066 1.00 0.00 N ATOM 1216 CA CYS A 82 0.167 1.498 4.124 1.00 0.00 C ATOM 1217 C CYS A 82 -1.245 1.548 4.703 1.00 0.00 C ATOM 1218 O CYS A 82 -1.670 0.628 5.402 1.00 0.00 O ATOM 1219 CB CYS A 82 0.170 0.742 2.790 1.00 0.00 C ATOM 1220 SG CYS A 82 0.372 1.813 1.325 1.00 0.00 S ATOM 0 H CYS A 82 0.876 -0.102 5.289 1.00 0.00 H new ATOM 0 HA CYS A 82 0.501 2.521 3.947 1.00 0.00 H new ATOM 0 HB2 CYS A 82 0.975 0.007 2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -0.765 0.189 2.696 1.00 0.00 H new ATOM 1225 N HIS A 83 -1.965 2.631 4.417 1.00 0.00 N ATOM 1226 CA HIS A 83 -3.324 2.796 4.924 1.00 0.00 C ATOM 1227 C HIS A 83 -4.161 3.685 4.005 1.00 0.00 C ATOM 1228 O HIS A 83 -3.873 4.870 3.839 1.00 0.00 O ATOM 1229 CB HIS A 83 -3.290 3.395 6.333 1.00 0.00 C ATOM 1230 CG HIS A 83 -2.648 4.747 6.396 1.00 0.00 C ATOM 1231 ND1 HIS A 83 -3.051 5.733 7.274 1.00 0.00 N ATOM 1232 CD2 HIS A 83 -1.629 5.279 5.680 1.00 0.00 C ATOM 1233 CE1 HIS A 83 -2.307 6.809 7.096 1.00 0.00 C ATOM 1234 NE2 HIS A 83 -1.437 6.559 6.135 1.00 0.00 N ATOM 0 H HIS A 83 -1.632 3.403 3.840 1.00 0.00 H new ATOM 0 HA HIS A 83 -3.789 1.811 4.957 1.00 0.00 H new ATOM 0 HB2 HIS A 83 -4.309 3.468 6.712 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -2.752 2.716 6.994 1.00 0.00 H new ATOM 0 HD1 HIS A 83 -3.806 5.644 7.954 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.071 4.787 4.897 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -2.395 7.736 7.643 1.00 0.00 H new