USER MOD reduce.3.24.130724 H: found=0, std=0, add=298, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 297 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 13 GLN : amide:sc= 0 K(o=0.27,f=-1.3) USER MOD Set 1.2: A 27 GLN :FLIP amide:sc= 0.269! C(o=-2.2!,f=0.27!) USER MOD Single : A 15 ASN : amide:sc= -12.3! C(o=-12!,f=-18!) USER MOD Single : A 19 SER OG : rot 48:sc= -1.7 USER MOD Single : A 20 GLN : amide:sc= -3.43! C(o=-3.4!,f=-4.5!) USER MOD Single : A 63 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00587) USER MOD Single : A 64 SER OG : rot 14:sc= 0.308 USER MOD Single : A 65 TYR OH : rot 180:sc= 0 USER MOD Single : A 66 ASN : amide:sc= -1.77! C(o=-1.8!,f=-5.4!) USER MOD Single : A 69 THR OG1 : rot 180:sc= 0 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= -7.83! C(o=-7.8!,f=-11!) USER MOD Single : A 79 HIS : no HD1:sc= -22.4! C(o=-22!,f=-27!) USER MOD Single : A 80 THR OG1 : rot 170:sc= -0.46 USER MOD Single : A 83 HIS : no HD1:sc= -5.24! C(o=-5.2!,f=-5.5!) USER MOD ----------------------------------------------------------------- ATOM 147 N LEU A 12 -6.105 3.971 -0.384 1.00 0.00 N ATOM 148 CA LEU A 12 -7.381 3.470 -0.869 1.00 0.00 C ATOM 149 C LEU A 12 -7.937 4.293 -2.005 1.00 0.00 C ATOM 150 O LEU A 12 -8.072 5.513 -1.912 1.00 0.00 O ATOM 151 CB LEU A 12 -8.374 3.373 0.270 1.00 0.00 C ATOM 152 CG LEU A 12 -8.135 2.168 1.168 1.00 0.00 C ATOM 153 CD1 LEU A 12 -6.647 1.979 1.406 1.00 0.00 C ATOM 154 CD2 LEU A 12 -8.875 2.333 2.477 1.00 0.00 C ATOM 0 HA LEU A 12 -7.204 2.472 -1.271 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -8.320 4.282 0.869 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -9.383 3.320 -0.139 1.00 0.00 H new ATOM 0 HG LEU A 12 -8.518 1.276 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -6.489 1.114 2.050 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -6.143 1.819 0.453 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -6.240 2.868 1.887 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -8.695 1.463 3.109 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -8.521 3.230 2.985 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -9.943 2.424 2.282 1.00 0.00 H new ATOM 166 N GLN A 13 -8.257 3.597 -3.085 1.00 0.00 N ATOM 167 CA GLN A 13 -8.803 4.234 -4.262 1.00 0.00 C ATOM 168 C GLN A 13 -10.310 4.281 -4.197 1.00 0.00 C ATOM 169 O GLN A 13 -11.001 3.941 -5.157 1.00 0.00 O ATOM 170 CB GLN A 13 -8.376 3.496 -5.506 1.00 0.00 C ATOM 171 CG GLN A 13 -7.020 2.821 -5.381 1.00 0.00 C ATOM 172 CD GLN A 13 -6.246 2.808 -6.684 1.00 0.00 C ATOM 173 OE1 GLN A 13 -6.203 1.796 -7.383 1.00 0.00 O ATOM 174 NE2 GLN A 13 -5.625 3.934 -7.017 1.00 0.00 N ATOM 0 H GLN A 13 -8.145 2.586 -3.166 1.00 0.00 H new ATOM 0 HA GLN A 13 -8.420 5.254 -4.299 1.00 0.00 H new ATOM 0 HB2 GLN A 13 -9.126 2.743 -5.746 1.00 0.00 H new ATOM 0 HB3 GLN A 13 -8.348 4.196 -6.341 1.00 0.00 H new ATOM 0 HG2 GLN A 13 -6.433 3.335 -4.620 1.00 0.00 H new ATOM 0 HG3 GLN A 13 -7.160 1.796 -5.037 1.00 0.00 H new ATOM 0 HE21 GLN A 13 -5.687 4.750 -6.408 1.00 0.00 H new ATOM 0 HE22 GLN A 13 -5.086 3.983 -7.882 1.00 0.00 H new ATOM 183 N GLU A 14 -10.792 4.688 -3.046 1.00 0.00 N ATOM 184 CA GLU A 14 -12.225 4.784 -2.782 1.00 0.00 C ATOM 185 C GLU A 14 -13.020 4.392 -4.004 1.00 0.00 C ATOM 186 O GLU A 14 -12.959 5.035 -5.051 1.00 0.00 O ATOM 187 CB GLU A 14 -12.635 6.175 -2.335 1.00 0.00 C ATOM 188 CG GLU A 14 -14.087 6.264 -1.882 1.00 0.00 C ATOM 189 CD GLU A 14 -14.586 7.694 -1.815 1.00 0.00 C ATOM 190 OE1 GLU A 14 -13.749 8.619 -1.887 1.00 0.00 O ATOM 191 OE2 GLU A 14 -15.813 7.890 -1.693 1.00 0.00 O ATOM 0 H GLU A 14 -10.207 4.965 -2.258 1.00 0.00 H new ATOM 0 HA GLU A 14 -12.441 4.092 -1.968 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -11.987 6.491 -1.517 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -12.475 6.874 -3.156 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -14.714 5.695 -2.568 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -14.187 5.801 -0.900 1.00 0.00 H new ATOM 198 N ASN A 15 -13.738 3.316 -3.846 1.00 0.00 N ATOM 199 CA ASN A 15 -14.545 2.757 -4.907 1.00 0.00 C ATOM 200 C ASN A 15 -15.543 3.752 -5.477 1.00 0.00 C ATOM 201 O ASN A 15 -16.599 3.995 -4.893 1.00 0.00 O ATOM 202 CB ASN A 15 -15.267 1.513 -4.421 1.00 0.00 C ATOM 203 CG ASN A 15 -15.104 0.365 -5.389 1.00 0.00 C ATOM 204 OD1 ASN A 15 -15.943 0.143 -6.261 1.00 0.00 O ATOM 205 ND2 ASN A 15 -14.013 -0.364 -5.244 1.00 0.00 N ATOM 0 H ASN A 15 -13.784 2.793 -2.971 1.00 0.00 H new ATOM 0 HA ASN A 15 -13.862 2.493 -5.715 1.00 0.00 H new ATOM 0 HB2 ASN A 15 -14.879 1.224 -3.444 1.00 0.00 H new ATOM 0 HB3 ASN A 15 -16.327 1.733 -4.291 1.00 0.00 H new ATOM 0 HD21 ASN A 15 -13.838 -1.150 -5.870 1.00 0.00 H new ATOM 0 HD22 ASN A 15 -13.345 -0.142 -4.506 1.00 0.00 H new ATOM 212 N PRO A 16 -15.239 4.305 -6.663 1.00 0.00 N ATOM 213 CA PRO A 16 -16.132 5.234 -7.347 1.00 0.00 C ATOM 214 C PRO A 16 -17.264 4.465 -8.004 1.00 0.00 C ATOM 215 O PRO A 16 -18.047 5.002 -8.788 1.00 0.00 O ATOM 216 CB PRO A 16 -15.228 5.872 -8.397 1.00 0.00 C ATOM 217 CG PRO A 16 -14.250 4.799 -8.731 1.00 0.00 C ATOM 218 CD PRO A 16 -14.024 4.027 -7.455 1.00 0.00 C ATOM 0 HA PRO A 16 -16.596 5.967 -6.687 1.00 0.00 H new ATOM 0 HB2 PRO A 16 -15.794 6.183 -9.275 1.00 0.00 H new ATOM 0 HB3 PRO A 16 -14.729 6.760 -8.008 1.00 0.00 H new ATOM 0 HG2 PRO A 16 -14.637 4.149 -9.516 1.00 0.00 H new ATOM 0 HG3 PRO A 16 -13.316 5.224 -9.100 1.00 0.00 H new ATOM 0 HD2 PRO A 16 -13.905 2.961 -7.647 1.00 0.00 H new ATOM 0 HD3 PRO A 16 -13.124 4.360 -6.939 1.00 0.00 H new ATOM 226 N PHE A 17 -17.316 3.185 -7.660 1.00 0.00 N ATOM 227 CA PHE A 17 -18.313 2.264 -8.173 1.00 0.00 C ATOM 228 C PHE A 17 -19.377 2.012 -7.116 1.00 0.00 C ATOM 229 O PHE A 17 -20.553 2.321 -7.305 1.00 0.00 O ATOM 230 CB PHE A 17 -17.637 0.944 -8.549 1.00 0.00 C ATOM 231 CG PHE A 17 -18.486 0.056 -9.407 1.00 0.00 C ATOM 232 CD1 PHE A 17 -19.542 0.581 -10.132 1.00 0.00 C ATOM 233 CD2 PHE A 17 -18.224 -1.301 -9.492 1.00 0.00 C ATOM 234 CE1 PHE A 17 -20.323 -0.232 -10.930 1.00 0.00 C ATOM 235 CE2 PHE A 17 -19.003 -2.121 -10.288 1.00 0.00 C ATOM 236 CZ PHE A 17 -20.054 -1.584 -11.008 1.00 0.00 C ATOM 0 H PHE A 17 -16.658 2.755 -7.009 1.00 0.00 H new ATOM 0 HA PHE A 17 -18.785 2.697 -9.055 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -16.706 1.159 -9.074 1.00 0.00 H new ATOM 0 HB3 PHE A 17 -17.373 0.409 -7.637 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -19.757 1.638 -10.073 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -17.403 -1.723 -8.931 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -21.143 0.189 -11.492 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -18.791 -3.178 -10.347 1.00 0.00 H new ATOM 0 HZ PHE A 17 -20.664 -2.221 -11.631 1.00 0.00 H new ATOM 246 N PHE A 18 -18.938 1.459 -5.994 1.00 0.00 N ATOM 247 CA PHE A 18 -19.825 1.168 -4.881 1.00 0.00 C ATOM 248 C PHE A 18 -20.118 2.442 -4.103 1.00 0.00 C ATOM 249 O PHE A 18 -20.925 2.447 -3.172 1.00 0.00 O ATOM 250 CB PHE A 18 -19.186 0.120 -3.971 1.00 0.00 C ATOM 251 CG PHE A 18 -18.556 -1.004 -4.739 1.00 0.00 C ATOM 252 CD1 PHE A 18 -19.325 -1.778 -5.585 1.00 0.00 C ATOM 253 CD2 PHE A 18 -17.202 -1.280 -4.628 1.00 0.00 C ATOM 254 CE1 PHE A 18 -18.764 -2.812 -6.310 1.00 0.00 C ATOM 255 CE2 PHE A 18 -16.632 -2.314 -5.352 1.00 0.00 C ATOM 256 CZ PHE A 18 -17.415 -3.080 -6.193 1.00 0.00 C ATOM 0 H PHE A 18 -17.964 1.202 -5.832 1.00 0.00 H new ATOM 0 HA PHE A 18 -20.765 0.772 -5.264 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -18.430 0.598 -3.348 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -19.944 -0.284 -3.300 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -20.381 -1.572 -5.682 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -16.586 -0.683 -3.971 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -19.380 -3.409 -6.967 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -15.576 -2.521 -5.259 1.00 0.00 H new ATOM 0 HZ PHE A 18 -16.973 -3.887 -6.758 1.00 0.00 H new ATOM 266 N SER A 19 -19.455 3.525 -4.501 1.00 0.00 N ATOM 267 CA SER A 19 -19.638 4.814 -3.854 1.00 0.00 C ATOM 268 C SER A 19 -21.081 5.277 -3.972 1.00 0.00 C ATOM 269 O SER A 19 -21.511 5.758 -5.020 1.00 0.00 O ATOM 270 CB SER A 19 -18.706 5.858 -4.462 1.00 0.00 C ATOM 271 OG SER A 19 -18.656 5.743 -5.873 1.00 0.00 O ATOM 0 H SER A 19 -18.786 3.532 -5.271 1.00 0.00 H new ATOM 0 HA SER A 19 -19.394 4.697 -2.798 1.00 0.00 H new ATOM 0 HB2 SER A 19 -19.047 6.856 -4.188 1.00 0.00 H new ATOM 0 HB3 SER A 19 -17.704 5.739 -4.049 1.00 0.00 H new ATOM 0 HG SER A 19 -19.567 5.678 -6.228 1.00 0.00 H new ATOM 277 N GLN A 20 -21.819 5.125 -2.885 1.00 0.00 N ATOM 278 CA GLN A 20 -23.220 5.522 -2.841 1.00 0.00 C ATOM 279 C GLN A 20 -23.479 6.403 -1.628 1.00 0.00 C ATOM 280 O GLN A 20 -22.959 6.144 -0.545 1.00 0.00 O ATOM 281 CB GLN A 20 -24.117 4.277 -2.796 1.00 0.00 C ATOM 282 CG GLN A 20 -25.373 4.437 -1.946 1.00 0.00 C ATOM 283 CD GLN A 20 -26.491 5.160 -2.671 1.00 0.00 C ATOM 284 OE1 GLN A 20 -26.655 5.022 -3.883 1.00 0.00 O ATOM 285 NE2 GLN A 20 -27.271 5.937 -1.927 1.00 0.00 N ATOM 0 H GLN A 20 -21.469 4.726 -2.014 1.00 0.00 H new ATOM 0 HA GLN A 20 -23.454 6.092 -3.740 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -24.412 4.019 -3.813 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -23.536 3.439 -2.410 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -25.724 3.452 -1.638 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -25.123 4.985 -1.037 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -27.099 6.022 -0.925 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -28.042 6.448 -2.358 1.00 0.00 H new ATOM 294 N PRO A 21 -24.291 7.454 -1.796 1.00 0.00 N ATOM 295 CA PRO A 21 -24.627 8.374 -0.722 1.00 0.00 C ATOM 296 C PRO A 21 -24.653 7.692 0.641 1.00 0.00 C ATOM 297 O PRO A 21 -25.717 7.329 1.143 1.00 0.00 O ATOM 298 CB PRO A 21 -26.023 8.842 -1.120 1.00 0.00 C ATOM 299 CG PRO A 21 -26.044 8.786 -2.617 1.00 0.00 C ATOM 300 CD PRO A 21 -24.956 7.829 -3.053 1.00 0.00 C ATOM 0 HA PRO A 21 -23.899 9.177 -0.612 1.00 0.00 H new ATOM 0 HB2 PRO A 21 -26.791 8.199 -0.691 1.00 0.00 H new ATOM 0 HB3 PRO A 21 -26.217 9.853 -0.761 1.00 0.00 H new ATOM 0 HG2 PRO A 21 -27.017 8.448 -2.974 1.00 0.00 H new ATOM 0 HG3 PRO A 21 -25.875 9.776 -3.040 1.00 0.00 H new ATOM 0 HD2 PRO A 21 -25.370 6.958 -3.561 1.00 0.00 H new ATOM 0 HD3 PRO A 21 -24.261 8.303 -3.747 1.00 0.00 H new ATOM 308 N GLY A 22 -23.476 7.522 1.235 1.00 0.00 N ATOM 309 CA GLY A 22 -23.391 6.885 2.534 1.00 0.00 C ATOM 310 C GLY A 22 -22.400 5.737 2.566 1.00 0.00 C ATOM 311 O GLY A 22 -22.259 5.066 3.590 1.00 0.00 O ATOM 0 H GLY A 22 -22.582 7.814 0.840 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -23.103 7.627 3.279 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -24.377 6.515 2.817 1.00 0.00 H new ATOM 315 N ALA A 23 -21.714 5.501 1.449 1.00 0.00 N ATOM 316 CA ALA A 23 -20.740 4.416 1.381 1.00 0.00 C ATOM 317 C ALA A 23 -19.766 4.595 0.233 1.00 0.00 C ATOM 318 O ALA A 23 -20.099 4.407 -0.934 1.00 0.00 O ATOM 319 CB ALA A 23 -21.452 3.077 1.273 1.00 0.00 C ATOM 0 H ALA A 23 -21.813 6.040 0.589 1.00 0.00 H new ATOM 0 HA ALA A 23 -20.158 4.439 2.303 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -20.715 2.276 1.223 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -22.087 2.931 2.147 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -22.065 3.063 0.372 1.00 0.00 H new ATOM 325 N PRO A 24 -18.542 4.986 0.585 1.00 0.00 N ATOM 326 CA PRO A 24 -17.455 5.239 -0.335 1.00 0.00 C ATOM 327 C PRO A 24 -16.405 4.142 -0.327 1.00 0.00 C ATOM 328 O PRO A 24 -15.280 4.336 0.133 1.00 0.00 O ATOM 329 CB PRO A 24 -16.900 6.521 0.267 1.00 0.00 C ATOM 330 CG PRO A 24 -17.100 6.363 1.753 1.00 0.00 C ATOM 331 CD PRO A 24 -18.106 5.257 1.949 1.00 0.00 C ATOM 0 HA PRO A 24 -17.762 5.294 -1.379 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -15.846 6.650 0.021 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -17.426 7.397 -0.113 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -16.158 6.119 2.245 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -17.459 7.293 2.195 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -17.659 4.379 2.415 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -18.934 5.569 2.586 1.00 0.00 H new ATOM 339 N ILE A 25 -16.797 2.991 -0.833 1.00 0.00 N ATOM 340 CA ILE A 25 -15.945 1.830 -0.906 1.00 0.00 C ATOM 341 C ILE A 25 -14.527 2.138 -1.361 1.00 0.00 C ATOM 342 O ILE A 25 -14.154 3.298 -1.514 1.00 0.00 O ATOM 343 CB ILE A 25 -16.598 0.798 -1.815 1.00 0.00 C ATOM 344 CG1 ILE A 25 -17.871 0.337 -1.149 1.00 0.00 C ATOM 345 CG2 ILE A 25 -15.671 -0.375 -2.021 1.00 0.00 C ATOM 346 CD1 ILE A 25 -17.691 0.255 0.344 1.00 0.00 C ATOM 0 H ILE A 25 -17.732 2.837 -1.210 1.00 0.00 H new ATOM 0 HA ILE A 25 -15.841 1.436 0.105 1.00 0.00 H new ATOM 0 HB ILE A 25 -16.814 1.236 -2.790 1.00 0.00 H new ATOM 0 HG12 ILE A 25 -18.681 1.027 -1.385 1.00 0.00 H new ATOM 0 HG13 ILE A 25 -18.159 -0.639 -1.540 1.00 0.00 H new ATOM 0 HG21 ILE A 25 -16.149 -1.106 -2.673 1.00 0.00 H new ATOM 0 HG22 ILE A 25 -14.745 -0.030 -2.480 1.00 0.00 H new ATOM 0 HG23 ILE A 25 -15.449 -0.837 -1.059 1.00 0.00 H new ATOM 0 HD11 ILE A 25 -18.621 -0.079 0.805 1.00 0.00 H new ATOM 0 HD12 ILE A 25 -16.896 -0.453 0.576 1.00 0.00 H new ATOM 0 HD13 ILE A 25 -17.426 1.238 0.733 1.00 0.00 H new ATOM 358 N LEU A 26 -13.708 1.083 -1.488 1.00 0.00 N ATOM 359 CA LEU A 26 -12.303 1.243 -1.820 1.00 0.00 C ATOM 360 C LEU A 26 -11.687 0.053 -2.497 1.00 0.00 C ATOM 361 O LEU A 26 -12.355 -0.848 -3.001 1.00 0.00 O ATOM 362 CB LEU A 26 -11.574 1.453 -0.521 1.00 0.00 C ATOM 363 CG LEU A 26 -12.495 1.930 0.562 1.00 0.00 C ATOM 364 CD1 LEU A 26 -12.311 1.119 1.823 1.00 0.00 C ATOM 365 CD2 LEU A 26 -12.312 3.415 0.819 1.00 0.00 C ATOM 0 H LEU A 26 -14.004 0.115 -1.364 1.00 0.00 H new ATOM 0 HA LEU A 26 -12.224 2.075 -2.519 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.103 0.519 -0.213 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.775 2.180 -0.666 1.00 0.00 H new ATOM 0 HG LEU A 26 -13.521 1.782 0.224 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -12.990 1.485 2.593 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -12.527 0.071 1.616 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -11.282 1.215 2.171 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -12.992 3.734 1.609 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -11.284 3.607 1.126 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -12.528 3.971 -0.093 1.00 0.00 H new ATOM 377 N GLN A 27 -10.374 0.094 -2.470 1.00 0.00 N ATOM 378 CA GLN A 27 -9.543 -0.951 -3.046 1.00 0.00 C ATOM 379 C GLN A 27 -8.080 -0.520 -3.057 1.00 0.00 C ATOM 380 O GLN A 27 -7.461 -0.390 -4.114 1.00 0.00 O ATOM 381 CB GLN A 27 -10.025 -1.289 -4.456 1.00 0.00 C ATOM 382 CG GLN A 27 -9.214 -2.383 -5.132 1.00 0.00 C ATOM 383 CD GLN A 27 -8.507 -1.905 -6.385 1.00 0.00 C ATOM 384 OE1 GLN A 27 -8.830 -2.522 -7.515 1.00 0.00 O flip ATOM 385 NE2 GLN A 27 -7.680 -0.995 -6.338 1.00 0.00 N flip ATOM 0 H GLN A 27 -9.845 0.856 -2.046 1.00 0.00 H new ATOM 0 HA GLN A 27 -9.626 -1.848 -2.432 1.00 0.00 H new ATOM 0 HB2 GLN A 27 -11.069 -1.599 -4.409 1.00 0.00 H new ATOM 0 HB3 GLN A 27 -9.987 -0.389 -5.069 1.00 0.00 H new ATOM 0 HG2 GLN A 27 -8.476 -2.768 -4.429 1.00 0.00 H new ATOM 0 HG3 GLN A 27 -9.874 -3.212 -5.387 1.00 0.00 H new ATOM 0 HE21 GLN A 27 -7.463 -0.549 -5.447 1.00 0.00 H new ATOM 0 HE22 GLN A 27 -7.212 -0.687 -7.190 1.00 0.00 H new ATOM 394 N CYS A 28 -7.553 -0.280 -1.860 1.00 0.00 N ATOM 395 CA CYS A 28 -6.174 0.162 -1.680 1.00 0.00 C ATOM 396 C CYS A 28 -5.306 -0.132 -2.891 1.00 0.00 C ATOM 397 O CYS A 28 -5.068 -1.290 -3.234 1.00 0.00 O ATOM 398 CB CYS A 28 -5.538 -0.466 -0.441 1.00 0.00 C ATOM 399 SG CYS A 28 -3.887 0.205 -0.061 1.00 0.00 S ATOM 0 H CYS A 28 -8.070 -0.387 -0.987 1.00 0.00 H new ATOM 0 HA CYS A 28 -6.225 1.243 -1.549 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -6.193 -0.307 0.415 1.00 0.00 H new ATOM 0 HB3 CYS A 28 -5.460 -1.543 -0.587 1.00 0.00 H new ATOM 892 N VAL A 61 -1.659 -4.554 1.441 1.00 0.00 N ATOM 893 CA VAL A 61 -2.934 -5.263 1.486 1.00 0.00 C ATOM 894 C VAL A 61 -3.760 -4.799 2.678 1.00 0.00 C ATOM 895 O VAL A 61 -3.669 -5.367 3.765 1.00 0.00 O ATOM 896 CB VAL A 61 -2.734 -6.789 1.576 1.00 0.00 C ATOM 897 CG1 VAL A 61 -2.098 -7.168 2.903 1.00 0.00 C ATOM 898 CG2 VAL A 61 -4.059 -7.513 1.391 1.00 0.00 C ATOM 0 HA VAL A 61 -3.461 -5.035 0.559 1.00 0.00 H new ATOM 0 HB VAL A 61 -2.061 -7.095 0.775 1.00 0.00 H new ATOM 0 HG11 VAL A 61 -1.965 -8.249 2.947 1.00 0.00 H new ATOM 0 HG12 VAL A 61 -1.128 -6.679 2.994 1.00 0.00 H new ATOM 0 HG13 VAL A 61 -2.744 -6.848 3.721 1.00 0.00 H new ATOM 0 HG21 VAL A 61 -3.898 -8.589 1.458 1.00 0.00 H new ATOM 0 HG22 VAL A 61 -4.756 -7.201 2.169 1.00 0.00 H new ATOM 0 HG23 VAL A 61 -4.474 -7.268 0.413 1.00 0.00 H new ATOM 908 N ALA A 62 -4.559 -3.758 2.459 1.00 0.00 N ATOM 909 CA ALA A 62 -5.410 -3.189 3.501 1.00 0.00 C ATOM 910 C ALA A 62 -5.150 -3.804 4.871 1.00 0.00 C ATOM 911 O ALA A 62 -5.446 -4.974 5.110 1.00 0.00 O ATOM 912 CB ALA A 62 -6.869 -3.352 3.132 1.00 0.00 C ATOM 0 H ALA A 62 -4.635 -3.286 1.558 1.00 0.00 H new ATOM 0 HA ALA A 62 -5.162 -2.130 3.569 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -7.493 -2.924 3.917 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -7.066 -2.838 2.191 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -7.100 -4.411 3.022 1.00 0.00 H new ATOM 918 N LYS A 63 -4.621 -2.990 5.772 1.00 0.00 N ATOM 919 CA LYS A 63 -4.340 -3.411 7.125 1.00 0.00 C ATOM 920 C LYS A 63 -5.629 -3.821 7.809 1.00 0.00 C ATOM 921 O LYS A 63 -5.645 -4.685 8.686 1.00 0.00 O ATOM 922 CB LYS A 63 -3.699 -2.262 7.887 1.00 0.00 C ATOM 923 CG LYS A 63 -3.033 -2.697 9.172 1.00 0.00 C ATOM 924 CD LYS A 63 -2.735 -1.510 10.071 1.00 0.00 C ATOM 925 CE LYS A 63 -1.725 -1.870 11.148 1.00 0.00 C ATOM 926 NZ LYS A 63 -2.248 -2.913 12.073 1.00 0.00 N ATOM 0 H LYS A 63 -4.376 -2.019 5.580 1.00 0.00 H new ATOM 0 HA LYS A 63 -3.658 -4.261 7.108 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -2.960 -1.778 7.248 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -4.460 -1.516 8.115 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -3.678 -3.401 9.698 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -2.107 -3.224 8.943 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -2.351 -0.685 9.471 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -3.658 -1.163 10.537 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -0.807 -2.227 10.680 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -1.467 -0.977 11.717 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -1.550 -3.094 12.822 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -3.137 -2.584 12.500 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -2.423 -3.791 11.543 1.00 0.00 H new ATOM 940 N SER A 64 -6.712 -3.189 7.383 1.00 0.00 N ATOM 941 CA SER A 64 -8.026 -3.468 7.922 1.00 0.00 C ATOM 942 C SER A 64 -9.087 -3.195 6.865 1.00 0.00 C ATOM 943 O SER A 64 -9.218 -2.071 6.383 1.00 0.00 O ATOM 944 CB SER A 64 -8.293 -2.621 9.167 1.00 0.00 C ATOM 945 OG SER A 64 -7.676 -3.185 10.311 1.00 0.00 O ATOM 0 H SER A 64 -6.701 -2.472 6.657 1.00 0.00 H new ATOM 0 HA SER A 64 -8.067 -4.519 8.209 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.918 -1.610 9.010 1.00 0.00 H new ATOM 0 HB3 SER A 64 -9.367 -2.541 9.332 1.00 0.00 H new ATOM 0 HG SER A 64 -7.029 -3.866 10.031 1.00 0.00 H new ATOM 951 N TYR A 65 -9.827 -4.227 6.495 1.00 0.00 N ATOM 952 CA TYR A 65 -10.863 -4.097 5.478 1.00 0.00 C ATOM 953 C TYR A 65 -12.234 -3.930 6.097 1.00 0.00 C ATOM 954 O TYR A 65 -12.455 -4.273 7.259 1.00 0.00 O ATOM 955 CB TYR A 65 -10.881 -5.339 4.587 1.00 0.00 C ATOM 956 CG TYR A 65 -10.710 -6.634 5.345 1.00 0.00 C ATOM 957 CD1 TYR A 65 -11.600 -6.997 6.348 1.00 0.00 C ATOM 958 CD2 TYR A 65 -9.660 -7.496 5.056 1.00 0.00 C ATOM 959 CE1 TYR A 65 -11.449 -8.182 7.042 1.00 0.00 C ATOM 960 CE2 TYR A 65 -9.501 -8.683 5.746 1.00 0.00 C ATOM 961 CZ TYR A 65 -10.398 -9.021 6.738 1.00 0.00 C ATOM 962 OH TYR A 65 -10.244 -10.203 7.426 1.00 0.00 O ATOM 0 H TYR A 65 -9.731 -5.166 6.883 1.00 0.00 H new ATOM 0 HA TYR A 65 -10.631 -3.209 4.890 1.00 0.00 H new ATOM 0 HB2 TYR A 65 -11.824 -5.370 4.041 1.00 0.00 H new ATOM 0 HB3 TYR A 65 -10.086 -5.255 3.846 1.00 0.00 H new ATOM 0 HD1 TYR A 65 -12.424 -6.342 6.589 1.00 0.00 H new ATOM 0 HD2 TYR A 65 -8.956 -7.235 4.280 1.00 0.00 H new ATOM 0 HE1 TYR A 65 -12.150 -8.450 7.818 1.00 0.00 H new ATOM 0 HE2 TYR A 65 -8.679 -9.342 5.510 1.00 0.00 H new ATOM 0 HH TYR A 65 -9.456 -10.677 7.089 1.00 0.00 H new ATOM 972 N ASN A 66 -13.167 -3.447 5.292 1.00 0.00 N ATOM 973 CA ASN A 66 -14.539 -3.289 5.736 1.00 0.00 C ATOM 974 C ASN A 66 -15.434 -3.839 4.660 1.00 0.00 C ATOM 975 O ASN A 66 -16.586 -3.445 4.492 1.00 0.00 O ATOM 976 CB ASN A 66 -14.868 -1.833 6.040 1.00 0.00 C ATOM 977 CG ASN A 66 -15.215 -1.605 7.498 1.00 0.00 C ATOM 978 OD1 ASN A 66 -14.360 -1.718 8.375 1.00 0.00 O ATOM 979 ND2 ASN A 66 -16.475 -1.281 7.763 1.00 0.00 N ATOM 0 H ASN A 66 -12.997 -3.158 4.329 1.00 0.00 H new ATOM 0 HA ASN A 66 -14.692 -3.834 6.667 1.00 0.00 H new ATOM 0 HB2 ASN A 66 -14.016 -1.208 5.771 1.00 0.00 H new ATOM 0 HB3 ASN A 66 -15.705 -1.516 5.418 1.00 0.00 H new ATOM 0 HD21 ASN A 66 -16.767 -1.115 8.726 1.00 0.00 H new ATOM 0 HD22 ASN A 66 -17.151 -1.198 7.004 1.00 0.00 H new ATOM 986 N ARG A 67 -14.839 -4.768 3.945 1.00 0.00 N ATOM 987 CA ARG A 67 -15.472 -5.470 2.839 1.00 0.00 C ATOM 988 C ARG A 67 -16.965 -5.208 2.790 1.00 0.00 C ATOM 989 O ARG A 67 -17.714 -5.574 3.695 1.00 0.00 O ATOM 990 CB ARG A 67 -15.210 -6.961 2.973 1.00 0.00 C ATOM 991 CG ARG A 67 -15.411 -7.442 4.386 1.00 0.00 C ATOM 992 CD ARG A 67 -15.974 -8.853 4.433 1.00 0.00 C ATOM 993 NE ARG A 67 -17.374 -8.900 4.022 1.00 0.00 N ATOM 994 CZ ARG A 67 -18.008 -10.024 3.707 1.00 0.00 C ATOM 995 NH1 ARG A 67 -17.375 -11.186 3.790 1.00 0.00 N ATOM 996 NH2 ARG A 67 -19.276 -9.989 3.319 1.00 0.00 N ATOM 0 H ARG A 67 -13.879 -5.067 4.117 1.00 0.00 H new ATOM 0 HA ARG A 67 -15.042 -5.099 1.909 1.00 0.00 H new ATOM 0 HB2 ARG A 67 -15.876 -7.508 2.305 1.00 0.00 H new ATOM 0 HB3 ARG A 67 -14.190 -7.180 2.656 1.00 0.00 H new ATOM 0 HG2 ARG A 67 -14.460 -7.413 4.917 1.00 0.00 H new ATOM 0 HG3 ARG A 67 -16.087 -6.764 4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 67 -15.384 -9.500 3.784 1.00 0.00 H new ATOM 0 HD3 ARG A 67 -15.880 -9.247 5.445 1.00 0.00 H new ATOM 0 HE ARG A 67 -17.893 -8.023 3.974 1.00 0.00 H new ATOM 0 HH11 ARG A 67 -16.402 -11.216 4.095 1.00 0.00 H new ATOM 0 HH12 ARG A 67 -17.861 -12.050 3.548 1.00 0.00 H new ATOM 0 HH21 ARG A 67 -19.767 -9.097 3.262 1.00 0.00 H new ATOM 0 HH22 ARG A 67 -19.760 -10.854 3.078 1.00 0.00 H new ATOM 1010 N VAL A 68 -17.377 -4.576 1.712 1.00 0.00 N ATOM 1011 CA VAL A 68 -18.776 -4.247 1.490 1.00 0.00 C ATOM 1012 C VAL A 68 -19.281 -4.949 0.248 1.00 0.00 C ATOM 1013 O VAL A 68 -20.008 -4.369 -0.559 1.00 0.00 O ATOM 1014 CB VAL A 68 -18.981 -2.726 1.326 1.00 0.00 C ATOM 1015 CG1 VAL A 68 -18.207 -1.956 2.387 1.00 0.00 C ATOM 1016 CG2 VAL A 68 -18.561 -2.273 -0.068 1.00 0.00 C ATOM 0 H VAL A 68 -16.755 -4.274 0.962 1.00 0.00 H new ATOM 0 HA VAL A 68 -19.335 -4.580 2.364 1.00 0.00 H new ATOM 0 HB VAL A 68 -20.043 -2.515 1.455 1.00 0.00 H new ATOM 0 HG11 VAL A 68 -18.368 -0.887 2.250 1.00 0.00 H new ATOM 0 HG12 VAL A 68 -18.555 -2.251 3.377 1.00 0.00 H new ATOM 0 HG13 VAL A 68 -17.144 -2.178 2.295 1.00 0.00 H new ATOM 0 HG21 VAL A 68 -18.714 -1.198 -0.163 1.00 0.00 H new ATOM 0 HG22 VAL A 68 -17.507 -2.505 -0.224 1.00 0.00 H new ATOM 0 HG23 VAL A 68 -19.161 -2.792 -0.815 1.00 0.00 H new ATOM 1026 N THR A 69 -18.867 -6.196 0.101 1.00 0.00 N ATOM 1027 CA THR A 69 -19.242 -6.997 -1.056 1.00 0.00 C ATOM 1028 C THR A 69 -20.392 -6.359 -1.810 1.00 0.00 C ATOM 1029 O THR A 69 -21.482 -6.167 -1.271 1.00 0.00 O ATOM 1030 CB THR A 69 -19.605 -8.423 -0.664 1.00 0.00 C ATOM 1031 OG1 THR A 69 -18.478 -9.100 -0.133 1.00 0.00 O ATOM 1032 CG2 THR A 69 -20.125 -9.228 -1.839 1.00 0.00 C ATOM 0 H THR A 69 -18.268 -6.679 0.771 1.00 0.00 H new ATOM 0 HA THR A 69 -18.371 -7.038 -1.709 1.00 0.00 H new ATOM 0 HB THR A 69 -20.392 -8.341 0.086 1.00 0.00 H new ATOM 0 HG1 THR A 69 -18.732 -10.014 0.114 1.00 0.00 H new ATOM 0 HG21 THR A 69 -20.370 -10.237 -1.509 1.00 0.00 H new ATOM 0 HG22 THR A 69 -21.019 -8.750 -2.240 1.00 0.00 H new ATOM 0 HG23 THR A 69 -19.360 -9.276 -2.614 1.00 0.00 H new ATOM 1040 N VAL A 70 -20.126 -6.015 -3.056 1.00 0.00 N ATOM 1041 CA VAL A 70 -21.118 -5.376 -3.898 1.00 0.00 C ATOM 1042 C VAL A 70 -21.301 -6.111 -5.198 1.00 0.00 C ATOM 1043 O VAL A 70 -20.963 -7.286 -5.332 1.00 0.00 O ATOM 1044 CB VAL A 70 -20.736 -3.924 -4.224 1.00 0.00 C ATOM 1045 CG1 VAL A 70 -21.926 -3.000 -4.013 1.00 0.00 C ATOM 1046 CG2 VAL A 70 -19.543 -3.472 -3.393 1.00 0.00 C ATOM 0 H VAL A 70 -19.225 -6.169 -3.509 1.00 0.00 H new ATOM 0 HA VAL A 70 -22.048 -5.394 -3.330 1.00 0.00 H new ATOM 0 HB VAL A 70 -20.446 -3.876 -5.274 1.00 0.00 H new ATOM 0 HG11 VAL A 70 -21.637 -1.976 -4.249 1.00 0.00 H new ATOM 0 HG12 VAL A 70 -22.744 -3.306 -4.665 1.00 0.00 H new ATOM 0 HG13 VAL A 70 -22.250 -3.056 -2.974 1.00 0.00 H new ATOM 0 HG21 VAL A 70 -19.294 -2.441 -3.644 1.00 0.00 H new ATOM 0 HG22 VAL A 70 -19.792 -3.538 -2.334 1.00 0.00 H new ATOM 0 HG23 VAL A 70 -18.688 -4.113 -3.605 1.00 0.00 H new ATOM 1056 N MET A 71 -21.861 -5.389 -6.142 1.00 0.00 N ATOM 1057 CA MET A 71 -22.140 -5.908 -7.461 1.00 0.00 C ATOM 1058 C MET A 71 -21.364 -7.181 -7.756 1.00 0.00 C ATOM 1059 O MET A 71 -20.155 -7.253 -7.549 1.00 0.00 O ATOM 1060 CB MET A 71 -21.852 -4.845 -8.513 1.00 0.00 C ATOM 1061 CG MET A 71 -22.961 -3.821 -8.604 1.00 0.00 C ATOM 1062 SD MET A 71 -22.483 -2.344 -9.521 1.00 0.00 S ATOM 1063 CE MET A 71 -23.779 -1.209 -9.033 1.00 0.00 C ATOM 0 H MET A 71 -22.138 -4.416 -6.014 1.00 0.00 H new ATOM 0 HA MET A 71 -23.198 -6.168 -7.494 1.00 0.00 H new ATOM 0 HB2 MET A 71 -20.914 -4.343 -8.274 1.00 0.00 H new ATOM 0 HB3 MET A 71 -21.719 -5.323 -9.484 1.00 0.00 H new ATOM 0 HG2 MET A 71 -23.828 -4.275 -9.083 1.00 0.00 H new ATOM 0 HG3 MET A 71 -23.267 -3.534 -7.598 1.00 0.00 H new ATOM 0 HE1 MET A 71 -23.622 -0.246 -9.520 1.00 0.00 H new ATOM 0 HE2 MET A 71 -24.747 -1.612 -9.330 1.00 0.00 H new ATOM 0 HE3 MET A 71 -23.758 -1.076 -7.951 1.00 0.00 H new ATOM 1073 N GLY A 72 -22.078 -8.183 -8.245 1.00 0.00 N ATOM 1074 CA GLY A 72 -21.458 -9.446 -8.574 1.00 0.00 C ATOM 1075 C GLY A 72 -20.665 -10.036 -7.422 1.00 0.00 C ATOM 1076 O GLY A 72 -19.733 -10.809 -7.640 1.00 0.00 O ATOM 0 H GLY A 72 -23.082 -8.142 -8.420 1.00 0.00 H new ATOM 0 HA2 GLY A 72 -22.229 -10.154 -8.878 1.00 0.00 H new ATOM 0 HA3 GLY A 72 -20.797 -9.308 -9.430 1.00 0.00 H new ATOM 1080 N GLY A 73 -21.033 -9.677 -6.195 1.00 0.00 N ATOM 1081 CA GLY A 73 -20.336 -10.193 -5.035 1.00 0.00 C ATOM 1082 C GLY A 73 -18.946 -9.607 -4.884 1.00 0.00 C ATOM 1083 O GLY A 73 -18.076 -10.214 -4.260 1.00 0.00 O ATOM 0 H GLY A 73 -21.801 -9.039 -5.986 1.00 0.00 H new ATOM 0 HA2 GLY A 73 -20.918 -9.975 -4.139 1.00 0.00 H new ATOM 0 HA3 GLY A 73 -20.263 -11.278 -5.112 1.00 0.00 H new ATOM 1087 N PHE A 74 -18.736 -8.424 -5.452 1.00 0.00 N ATOM 1088 CA PHE A 74 -17.442 -7.761 -5.368 1.00 0.00 C ATOM 1089 C PHE A 74 -16.924 -7.786 -3.934 1.00 0.00 C ATOM 1090 O PHE A 74 -17.650 -8.165 -3.017 1.00 0.00 O ATOM 1091 CB PHE A 74 -17.550 -6.315 -5.859 1.00 0.00 C ATOM 1092 CG PHE A 74 -17.319 -6.159 -7.336 1.00 0.00 C ATOM 1093 CD1 PHE A 74 -16.101 -6.500 -7.903 1.00 0.00 C ATOM 1094 CD2 PHE A 74 -18.320 -5.666 -8.159 1.00 0.00 C ATOM 1095 CE1 PHE A 74 -15.887 -6.356 -9.261 1.00 0.00 C ATOM 1096 CE2 PHE A 74 -18.112 -5.520 -9.517 1.00 0.00 C ATOM 1097 CZ PHE A 74 -16.894 -5.864 -10.069 1.00 0.00 C ATOM 0 H PHE A 74 -19.444 -7.907 -5.974 1.00 0.00 H new ATOM 0 HA PHE A 74 -16.739 -8.298 -6.006 1.00 0.00 H new ATOM 0 HB2 PHE A 74 -18.539 -5.930 -5.612 1.00 0.00 H new ATOM 0 HB3 PHE A 74 -16.826 -5.703 -5.321 1.00 0.00 H new ATOM 0 HD1 PHE A 74 -15.309 -6.883 -7.276 1.00 0.00 H new ATOM 0 HD2 PHE A 74 -19.274 -5.393 -7.733 1.00 0.00 H new ATOM 0 HE1 PHE A 74 -14.934 -6.628 -9.690 1.00 0.00 H new ATOM 0 HE2 PHE A 74 -18.902 -5.137 -10.146 1.00 0.00 H new ATOM 0 HZ PHE A 74 -16.729 -5.749 -11.130 1.00 0.00 H new ATOM 1107 N LYS A 75 -15.670 -7.384 -3.743 1.00 0.00 N ATOM 1108 CA LYS A 75 -15.070 -7.366 -2.411 1.00 0.00 C ATOM 1109 C LYS A 75 -13.958 -6.322 -2.316 1.00 0.00 C ATOM 1110 O LYS A 75 -12.810 -6.588 -2.671 1.00 0.00 O ATOM 1111 CB LYS A 75 -14.506 -8.746 -2.051 1.00 0.00 C ATOM 1112 CG LYS A 75 -15.349 -9.913 -2.541 1.00 0.00 C ATOM 1113 CD LYS A 75 -15.288 -11.087 -1.577 1.00 0.00 C ATOM 1114 CE LYS A 75 -14.058 -11.949 -1.821 1.00 0.00 C ATOM 1115 NZ LYS A 75 -13.079 -11.855 -0.703 1.00 0.00 N ATOM 0 H LYS A 75 -15.052 -7.068 -4.490 1.00 0.00 H new ATOM 0 HA LYS A 75 -15.857 -7.103 -1.704 1.00 0.00 H new ATOM 0 HB2 LYS A 75 -13.503 -8.836 -2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 75 -14.407 -8.814 -0.968 1.00 0.00 H new ATOM 0 HG2 LYS A 75 -16.384 -9.591 -2.660 1.00 0.00 H new ATOM 0 HG3 LYS A 75 -14.999 -10.229 -3.524 1.00 0.00 H new ATOM 0 HD2 LYS A 75 -15.276 -10.717 -0.552 1.00 0.00 H new ATOM 0 HD3 LYS A 75 -16.186 -11.695 -1.686 1.00 0.00 H new ATOM 0 HE2 LYS A 75 -14.363 -12.988 -1.949 1.00 0.00 H new ATOM 0 HE3 LYS A 75 -13.578 -11.641 -2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 75 -12.257 -12.457 -0.910 1.00 0.00 H new ATOM 0 HZ2 LYS A 75 -12.767 -10.869 -0.596 1.00 0.00 H new ATOM 0 HZ3 LYS A 75 -13.528 -12.173 0.179 1.00 0.00 H new ATOM 1129 N VAL A 76 -14.308 -5.141 -1.821 1.00 0.00 N ATOM 1130 CA VAL A 76 -13.345 -4.053 -1.657 1.00 0.00 C ATOM 1131 C VAL A 76 -12.768 -4.085 -0.286 1.00 0.00 C ATOM 1132 O VAL A 76 -12.163 -3.115 0.170 1.00 0.00 O ATOM 1133 CB VAL A 76 -14.030 -2.683 -1.827 1.00 0.00 C ATOM 1134 CG1 VAL A 76 -14.506 -2.516 -3.262 1.00 0.00 C ATOM 1135 CG2 VAL A 76 -15.202 -2.639 -0.852 1.00 0.00 C ATOM 0 H VAL A 76 -15.256 -4.909 -1.524 1.00 0.00 H new ATOM 0 HA VAL A 76 -12.571 -4.186 -2.413 1.00 0.00 H new ATOM 0 HB VAL A 76 -13.338 -1.868 -1.616 1.00 0.00 H new ATOM 0 HG11 VAL A 76 -14.989 -1.545 -3.374 1.00 0.00 H new ATOM 0 HG12 VAL A 76 -13.653 -2.577 -3.938 1.00 0.00 H new ATOM 0 HG13 VAL A 76 -15.218 -3.306 -3.504 1.00 0.00 H new ATOM 0 HG21 VAL A 76 -15.715 -1.681 -0.942 1.00 0.00 H new ATOM 0 HG22 VAL A 76 -15.898 -3.446 -1.083 1.00 0.00 H new ATOM 0 HG23 VAL A 76 -14.833 -2.758 0.167 1.00 0.00 H new ATOM 1145 N GLU A 77 -13.004 -5.188 0.385 1.00 0.00 N ATOM 1146 CA GLU A 77 -12.556 -5.325 1.761 1.00 0.00 C ATOM 1147 C GLU A 77 -12.555 -3.929 2.331 1.00 0.00 C ATOM 1148 O GLU A 77 -11.643 -3.515 3.041 1.00 0.00 O ATOM 1149 CB GLU A 77 -11.156 -5.937 1.818 1.00 0.00 C ATOM 1150 CG GLU A 77 -10.570 -6.234 0.451 1.00 0.00 C ATOM 1151 CD GLU A 77 -11.236 -7.417 -0.223 1.00 0.00 C ATOM 1152 OE1 GLU A 77 -12.168 -7.994 0.376 1.00 0.00 O ATOM 1153 OE2 GLU A 77 -10.823 -7.770 -1.347 1.00 0.00 O ATOM 0 H GLU A 77 -13.498 -5.998 0.011 1.00 0.00 H new ATOM 0 HA GLU A 77 -13.207 -5.989 2.330 1.00 0.00 H new ATOM 0 HB2 GLU A 77 -10.491 -5.256 2.349 1.00 0.00 H new ATOM 0 HB3 GLU A 77 -11.195 -6.860 2.396 1.00 0.00 H new ATOM 0 HG2 GLU A 77 -10.673 -5.354 -0.184 1.00 0.00 H new ATOM 0 HG3 GLU A 77 -9.503 -6.431 0.552 1.00 0.00 H new ATOM 1160 N ASN A 78 -13.581 -3.193 1.903 1.00 0.00 N ATOM 1161 CA ASN A 78 -13.736 -1.792 2.219 1.00 0.00 C ATOM 1162 C ASN A 78 -12.582 -1.343 3.080 1.00 0.00 C ATOM 1163 O ASN A 78 -12.725 -1.045 4.264 1.00 0.00 O ATOM 1164 CB ASN A 78 -15.065 -1.457 2.863 1.00 0.00 C ATOM 1165 CG ASN A 78 -15.245 0.038 2.830 1.00 0.00 C ATOM 1166 OD1 ASN A 78 -15.367 0.628 1.760 1.00 0.00 O ATOM 1167 ND2 ASN A 78 -15.263 0.660 3.990 1.00 0.00 N ATOM 0 H ASN A 78 -14.331 -3.567 1.321 1.00 0.00 H new ATOM 0 HA ASN A 78 -13.730 -1.245 1.276 1.00 0.00 H new ATOM 0 HB2 ASN A 78 -15.879 -1.949 2.331 1.00 0.00 H new ATOM 0 HB3 ASN A 78 -15.091 -1.820 3.891 1.00 0.00 H new ATOM 0 HD21 ASN A 78 -15.382 1.672 4.024 1.00 0.00 H new ATOM 0 HD22 ASN A 78 -15.158 0.129 4.855 1.00 0.00 H new ATOM 1172 N HIS A 79 -11.426 -1.349 2.454 1.00 0.00 N ATOM 1173 CA HIS A 79 -10.189 -0.999 3.108 1.00 0.00 C ATOM 1174 C HIS A 79 -10.342 0.165 4.048 1.00 0.00 C ATOM 1175 O HIS A 79 -10.680 1.280 3.666 1.00 0.00 O ATOM 1176 CB HIS A 79 -9.111 -0.744 2.070 1.00 0.00 C ATOM 1177 CG HIS A 79 -8.908 -1.957 1.245 1.00 0.00 C ATOM 1178 ND1 HIS A 79 -8.021 -2.070 0.208 1.00 0.00 N ATOM 1179 CD2 HIS A 79 -9.533 -3.145 1.342 1.00 0.00 C ATOM 1180 CE1 HIS A 79 -8.135 -3.304 -0.295 1.00 0.00 C ATOM 1181 NE2 HIS A 79 -9.044 -4.003 0.362 1.00 0.00 N ATOM 0 H HIS A 79 -11.319 -1.599 1.471 1.00 0.00 H new ATOM 0 HA HIS A 79 -9.888 -1.844 3.727 1.00 0.00 H new ATOM 0 HB2 HIS A 79 -9.397 0.095 1.435 1.00 0.00 H new ATOM 0 HB3 HIS A 79 -8.178 -0.468 2.562 1.00 0.00 H new ATOM 0 HD2 HIS A 79 -10.294 -3.393 2.067 1.00 0.00 H new ATOM 0 HE1 HIS A 79 -7.560 -3.680 -1.128 1.00 0.00 H new ATOM 0 HE2 HIS A 79 -9.327 -4.967 0.188 1.00 0.00 H new ATOM 1189 N THR A 80 -10.065 -0.124 5.291 1.00 0.00 N ATOM 1190 CA THR A 80 -10.131 0.873 6.336 1.00 0.00 C ATOM 1191 C THR A 80 -8.723 1.308 6.684 1.00 0.00 C ATOM 1192 O THR A 80 -8.503 2.368 7.272 1.00 0.00 O ATOM 1193 CB THR A 80 -10.844 0.306 7.553 1.00 0.00 C ATOM 1194 OG1 THR A 80 -9.924 -0.299 8.446 1.00 0.00 O ATOM 1195 CG2 THR A 80 -11.870 -0.727 7.171 1.00 0.00 C ATOM 0 H THR A 80 -9.788 -1.052 5.611 1.00 0.00 H new ATOM 0 HA THR A 80 -10.697 1.739 5.992 1.00 0.00 H new ATOM 0 HB THR A 80 -11.340 1.148 8.036 1.00 0.00 H new ATOM 0 HG1 THR A 80 -10.377 -0.511 9.289 1.00 0.00 H new ATOM 0 HG21 THR A 80 -12.356 -1.107 8.070 1.00 0.00 H new ATOM 0 HG22 THR A 80 -12.616 -0.274 6.518 1.00 0.00 H new ATOM 0 HG23 THR A 80 -11.381 -1.549 6.648 1.00 0.00 H new ATOM 1203 N ALA A 81 -7.770 0.470 6.294 1.00 0.00 N ATOM 1204 CA ALA A 81 -6.362 0.738 6.536 1.00 0.00 C ATOM 1205 C ALA A 81 -5.491 -0.072 5.581 1.00 0.00 C ATOM 1206 O ALA A 81 -5.867 -1.169 5.175 1.00 0.00 O ATOM 1207 CB ALA A 81 -6.014 0.418 7.983 1.00 0.00 C ATOM 0 H ALA A 81 -7.951 -0.407 5.805 1.00 0.00 H new ATOM 0 HA ALA A 81 -6.169 1.795 6.356 1.00 0.00 H new ATOM 0 HB1 ALA A 81 -4.957 0.621 8.157 1.00 0.00 H new ATOM 0 HB2 ALA A 81 -6.617 1.037 8.648 1.00 0.00 H new ATOM 0 HB3 ALA A 81 -6.219 -0.634 8.182 1.00 0.00 H new ATOM 1213 N CYS A 82 -4.327 0.470 5.227 1.00 0.00 N ATOM 1214 CA CYS A 82 -3.401 -0.213 4.323 1.00 0.00 C ATOM 1215 C CYS A 82 -1.982 -0.168 4.879 1.00 0.00 C ATOM 1216 O CYS A 82 -1.631 0.747 5.624 1.00 0.00 O ATOM 1217 CB CYS A 82 -3.433 0.413 2.932 1.00 0.00 C ATOM 1218 SG CYS A 82 -3.312 -0.815 1.592 1.00 0.00 S ATOM 0 H CYS A 82 -4.002 1.380 5.552 1.00 0.00 H new ATOM 0 HA CYS A 82 -3.718 -1.253 4.242 1.00 0.00 H new ATOM 0 HB2 CYS A 82 -4.358 0.979 2.816 1.00 0.00 H new ATOM 0 HB3 CYS A 82 -2.611 1.123 2.841 1.00 0.00 H new ATOM 1223 N HIS A 83 -1.164 -1.154 4.519 1.00 0.00 N ATOM 1224 CA HIS A 83 0.215 -1.203 4.996 1.00 0.00 C ATOM 1225 C HIS A 83 1.082 -2.108 4.121 1.00 0.00 C ATOM 1226 O HIS A 83 0.895 -3.324 4.097 1.00 0.00 O ATOM 1227 CB HIS A 83 0.259 -1.689 6.445 1.00 0.00 C ATOM 1228 CG HIS A 83 -0.380 -3.027 6.654 1.00 0.00 C ATOM 1229 ND1 HIS A 83 -0.081 -3.843 7.725 1.00 0.00 N ATOM 1230 CD2 HIS A 83 -1.307 -3.692 5.924 1.00 0.00 C ATOM 1231 CE1 HIS A 83 -0.797 -4.951 7.645 1.00 0.00 C ATOM 1232 NE2 HIS A 83 -1.548 -4.884 6.562 1.00 0.00 N ATOM 0 H HIS A 83 -1.429 -1.923 3.904 1.00 0.00 H new ATOM 0 HA HIS A 83 0.617 -0.191 4.940 1.00 0.00 H new ATOM 0 HB2 HIS A 83 1.298 -1.738 6.770 1.00 0.00 H new ATOM 0 HB3 HIS A 83 -0.239 -0.956 7.079 1.00 0.00 H new ATOM 0 HD2 HIS A 83 -1.770 -3.349 5.011 1.00 0.00 H new ATOM 0 HE1 HIS A 83 -0.772 -5.772 8.347 1.00 0.00 H new ATOM 0 HE2 HIS A 83 -2.202 -5.602 6.249 1.00 0.00 H new