USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 475 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 39 GLN : amide:sc= -2.26 K(o=-4.1,f=-9.8!) USER MOD Set 1.2: A 89 MET CE :methyl -141:sc= -1.85 (180deg=-2.44) USER MOD Set 2.1: A 28 SER OG : rot 90:sc= -1.39 USER MOD Set 2.2: A 66 MET CE :methyl -156:sc= -4.9 (180deg=-7.56!) USER MOD Single : A 14 GLN : amide:sc= -0.123 X(o=-0.12,f=-0.12) USER MOD Single : A 15 ASN : amide:sc= -0.0114 K(o=-0.011,f=-3.9!) USER MOD Single : A 20 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 21 ASN : amide:sc= -0.0128 X(o=-0.013,f=-0.011) USER MOD Single : A 31 SER OG : rot -160:sc= -0.666 USER MOD Single : A 36 SER OG : rot 180:sc= 0.0714 USER MOD Single : A 41 THR OG1 : rot -22:sc= 0.113 USER MOD Single : A 45 THR OG1 : rot 180:sc= -0.442 USER MOD Single : A 46 SER OG : rot 110:sc= -0.281 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 TYR OH : rot -105:sc= 0.855 USER MOD Single : A 56 GLN :FLIP amide:sc= -1.42 F(o=-2!,f=-1.4) USER MOD Single : A 64 GLN : amide:sc= -0.292 X(o=-0.29,f=0) USER MOD Single : A 86 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 87 HIS : no HD1:sc= -0.106 X(o=-0.11,f=-0.022) USER MOD ----------------------------------------------------------------- ATOM 149 N TRP A 11 2.212 9.363 4.967 1.00 0.00 N ATOM 150 CA TRP A 11 2.863 8.307 5.733 1.00 0.00 C ATOM 151 C TRP A 11 4.288 8.724 6.106 1.00 0.00 C ATOM 152 O TRP A 11 4.900 9.546 5.426 1.00 0.00 O ATOM 153 CB TRP A 11 2.838 6.974 4.949 1.00 0.00 C ATOM 154 CG TRP A 11 4.125 6.585 4.266 1.00 0.00 C ATOM 155 CD1 TRP A 11 4.760 5.380 4.367 1.00 0.00 C ATOM 156 CD2 TRP A 11 4.935 7.392 3.398 1.00 0.00 C ATOM 157 NE1 TRP A 11 5.908 5.384 3.614 1.00 0.00 N ATOM 158 CE2 TRP A 11 6.038 6.606 3.010 1.00 0.00 C ATOM 159 CE3 TRP A 11 4.834 8.696 2.904 1.00 0.00 C ATOM 160 CZ2 TRP A 11 7.031 7.082 2.158 1.00 0.00 C ATOM 161 CZ3 TRP A 11 5.824 9.168 2.061 1.00 0.00 C ATOM 162 CH2 TRP A 11 6.908 8.362 1.694 1.00 0.00 C ATOM 0 HA TRP A 11 2.313 8.148 6.660 1.00 0.00 H new ATOM 0 HB2 TRP A 11 2.559 6.176 5.637 1.00 0.00 H new ATOM 0 HB3 TRP A 11 2.053 7.033 4.195 1.00 0.00 H new ATOM 0 HD1 TRP A 11 4.410 4.544 4.955 1.00 0.00 H new ATOM 0 HE1 TRP A 11 6.558 4.604 3.520 1.00 0.00 H new ATOM 0 HE3 TRP A 11 3.998 9.324 3.176 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 7.869 6.462 1.874 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.759 10.176 1.679 1.00 0.00 H new ATOM 0 HH2 TRP A 11 7.662 8.759 1.031 1.00 0.00 H new ATOM 173 N ASP A 12 4.800 8.176 7.201 1.00 0.00 N ATOM 174 CA ASP A 12 6.152 8.496 7.639 1.00 0.00 C ATOM 175 C ASP A 12 7.160 7.537 7.010 1.00 0.00 C ATOM 176 O ASP A 12 6.894 6.342 6.879 1.00 0.00 O ATOM 177 CB ASP A 12 6.253 8.434 9.165 1.00 0.00 C ATOM 178 CG ASP A 12 5.008 8.958 9.854 1.00 0.00 C ATOM 179 OD1 ASP A 12 4.454 9.975 9.387 1.00 0.00 O ATOM 180 OD2 ASP A 12 4.589 8.352 10.863 1.00 0.00 O ATOM 0 H ASP A 12 4.304 7.513 7.797 1.00 0.00 H new ATOM 0 HA ASP A 12 6.383 9.511 7.314 1.00 0.00 H new ATOM 0 HB2 ASP A 12 6.427 7.403 9.472 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.116 9.014 9.492 1.00 0.00 H new ATOM 185 N PRO A 13 8.330 8.052 6.596 1.00 0.00 N ATOM 186 CA PRO A 13 9.371 7.240 5.964 1.00 0.00 C ATOM 187 C PRO A 13 10.163 6.417 6.975 1.00 0.00 C ATOM 188 O PRO A 13 10.682 5.350 6.650 1.00 0.00 O ATOM 189 CB PRO A 13 10.270 8.283 5.303 1.00 0.00 C ATOM 190 CG PRO A 13 10.128 9.498 6.154 1.00 0.00 C ATOM 191 CD PRO A 13 8.727 9.469 6.708 1.00 0.00 C ATOM 0 HA PRO A 13 8.956 6.509 5.271 1.00 0.00 H new ATOM 0 HB2 PRO A 13 11.306 7.946 5.264 1.00 0.00 H new ATOM 0 HB3 PRO A 13 9.960 8.480 4.277 1.00 0.00 H new ATOM 0 HG2 PRO A 13 10.864 9.497 6.958 1.00 0.00 H new ATOM 0 HG3 PRO A 13 10.296 10.403 5.570 1.00 0.00 H new ATOM 0 HD2 PRO A 13 8.699 9.811 7.743 1.00 0.00 H new ATOM 0 HD3 PRO A 13 8.059 10.117 6.140 1.00 0.00 H new ATOM 199 N GLN A 14 10.254 6.923 8.200 1.00 0.00 N ATOM 200 CA GLN A 14 10.988 6.236 9.256 1.00 0.00 C ATOM 201 C GLN A 14 10.043 5.439 10.148 1.00 0.00 C ATOM 202 O GLN A 14 10.365 4.332 10.578 1.00 0.00 O ATOM 203 CB GLN A 14 11.772 7.243 10.098 1.00 0.00 C ATOM 204 CG GLN A 14 12.865 7.959 9.323 1.00 0.00 C ATOM 205 CD GLN A 14 13.939 7.014 8.820 1.00 0.00 C ATOM 206 OE1 GLN A 14 14.675 6.417 9.606 1.00 0.00 O ATOM 207 NE2 GLN A 14 14.034 6.875 7.503 1.00 0.00 N ATOM 0 H GLN A 14 9.829 7.805 8.486 1.00 0.00 H new ATOM 0 HA GLN A 14 11.685 5.543 8.786 1.00 0.00 H new ATOM 0 HB2 GLN A 14 11.081 7.982 10.503 1.00 0.00 H new ATOM 0 HB3 GLN A 14 12.219 6.725 10.947 1.00 0.00 H new ATOM 0 HG2 GLN A 14 12.421 8.482 8.476 1.00 0.00 H new ATOM 0 HG3 GLN A 14 13.322 8.715 9.961 1.00 0.00 H new ATOM 0 HE21 GLN A 14 13.403 7.390 6.889 1.00 0.00 H new ATOM 0 HE22 GLN A 14 14.738 6.254 7.105 1.00 0.00 H new ATOM 216 N ASN A 15 8.875 6.010 10.424 1.00 0.00 N ATOM 217 CA ASN A 15 7.883 5.352 11.265 1.00 0.00 C ATOM 218 C ASN A 15 6.978 4.445 10.437 1.00 0.00 C ATOM 219 O ASN A 15 6.360 3.521 10.967 1.00 0.00 O ATOM 220 CB ASN A 15 7.041 6.393 12.004 1.00 0.00 C ATOM 221 CG ASN A 15 7.871 7.559 12.505 1.00 0.00 C ATOM 222 OD1 ASN A 15 7.993 8.583 11.832 1.00 0.00 O ATOM 223 ND2 ASN A 15 8.445 7.410 13.693 1.00 0.00 N ATOM 0 H ASN A 15 8.593 6.927 10.077 1.00 0.00 H new ATOM 0 HA ASN A 15 8.413 4.737 11.993 1.00 0.00 H new ATOM 0 HB2 ASN A 15 6.262 6.765 11.339 1.00 0.00 H new ATOM 0 HB3 ASN A 15 6.540 5.918 12.848 1.00 0.00 H new ATOM 0 HD21 ASN A 15 9.014 8.162 14.082 1.00 0.00 H new ATOM 0 HD22 ASN A 15 8.317 6.544 14.216 1.00 0.00 H new ATOM 230 N GLY A 16 6.905 4.710 9.136 1.00 0.00 N ATOM 231 CA GLY A 16 6.066 3.911 8.263 1.00 0.00 C ATOM 232 C GLY A 16 4.704 4.537 8.048 1.00 0.00 C ATOM 233 O GLY A 16 4.593 5.750 7.873 1.00 0.00 O ATOM 0 H GLY A 16 7.412 5.464 8.672 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.562 3.785 7.301 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.943 2.916 8.691 1.00 0.00 H new ATOM 237 N PHE A 17 3.664 3.712 8.068 1.00 0.00 N ATOM 238 CA PHE A 17 2.304 4.202 7.883 1.00 0.00 C ATOM 239 C PHE A 17 1.748 4.757 9.188 1.00 0.00 C ATOM 240 O PHE A 17 2.480 4.940 10.161 1.00 0.00 O ATOM 241 CB PHE A 17 1.398 3.082 7.368 1.00 0.00 C ATOM 242 CG PHE A 17 0.928 3.289 5.957 1.00 0.00 C ATOM 243 CD1 PHE A 17 -0.116 4.158 5.681 1.00 0.00 C ATOM 244 CD2 PHE A 17 1.528 2.613 4.906 1.00 0.00 C ATOM 245 CE1 PHE A 17 -0.551 4.350 4.384 1.00 0.00 C ATOM 246 CE2 PHE A 17 1.096 2.800 3.607 1.00 0.00 C ATOM 247 CZ PHE A 17 0.055 3.670 3.345 1.00 0.00 C ATOM 0 H PHE A 17 3.736 2.704 8.210 1.00 0.00 H new ATOM 0 HA PHE A 17 2.331 5.004 7.146 1.00 0.00 H new ATOM 0 HB2 PHE A 17 1.935 2.135 7.428 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.530 2.998 8.022 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.595 4.691 6.489 1.00 0.00 H new ATOM 0 HD2 PHE A 17 2.343 1.932 5.105 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -1.364 5.031 4.182 1.00 0.00 H new ATOM 0 HE2 PHE A 17 1.572 2.267 2.797 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.284 3.818 2.330 1.00 0.00 H new ATOM 257 N ASP A 18 0.448 5.024 9.200 1.00 0.00 N ATOM 258 CA ASP A 18 -0.215 5.549 10.386 1.00 0.00 C ATOM 259 C ASP A 18 -1.375 4.649 10.791 1.00 0.00 C ATOM 260 O ASP A 18 -2.511 5.104 10.922 1.00 0.00 O ATOM 261 CB ASP A 18 -0.721 6.970 10.127 1.00 0.00 C ATOM 262 CG ASP A 18 -0.586 7.866 11.342 1.00 0.00 C ATOM 263 OD1 ASP A 18 -0.302 7.341 12.439 1.00 0.00 O ATOM 264 OD2 ASP A 18 -0.765 9.093 11.197 1.00 0.00 O ATOM 0 H ASP A 18 -0.169 4.885 8.400 1.00 0.00 H new ATOM 0 HA ASP A 18 0.509 5.575 11.201 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -0.165 7.404 9.296 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -1.767 6.930 9.824 1.00 0.00 H new ATOM 269 N VAL A 19 -1.084 3.363 10.970 1.00 0.00 N ATOM 270 CA VAL A 19 -2.103 2.384 11.339 1.00 0.00 C ATOM 271 C VAL A 19 -2.991 2.895 12.470 1.00 0.00 C ATOM 272 O VAL A 19 -4.147 2.492 12.593 1.00 0.00 O ATOM 273 CB VAL A 19 -1.470 1.045 11.760 1.00 0.00 C ATOM 274 CG1 VAL A 19 -1.163 0.197 10.534 1.00 0.00 C ATOM 275 CG2 VAL A 19 -0.214 1.281 12.585 1.00 0.00 C ATOM 0 H VAL A 19 -0.147 2.973 10.865 1.00 0.00 H new ATOM 0 HA VAL A 19 -2.716 2.226 10.452 1.00 0.00 H new ATOM 0 HB VAL A 19 -2.184 0.504 12.381 1.00 0.00 H new ATOM 0 HG11 VAL A 19 -0.716 -0.747 10.847 1.00 0.00 H new ATOM 0 HG12 VAL A 19 -2.086 -0.002 9.989 1.00 0.00 H new ATOM 0 HG13 VAL A 19 -0.467 0.731 9.887 1.00 0.00 H new ATOM 0 HG21 VAL A 19 0.218 0.322 12.872 1.00 0.00 H new ATOM 0 HG22 VAL A 19 0.510 1.842 11.994 1.00 0.00 H new ATOM 0 HG23 VAL A 19 -0.468 1.848 13.481 1.00 0.00 H new ATOM 285 N ASN A 20 -2.449 3.790 13.288 1.00 0.00 N ATOM 286 CA ASN A 20 -3.198 4.354 14.405 1.00 0.00 C ATOM 287 C ASN A 20 -4.325 5.256 13.909 1.00 0.00 C ATOM 288 O ASN A 20 -5.310 5.476 14.614 1.00 0.00 O ATOM 289 CB ASN A 20 -2.264 5.147 15.323 1.00 0.00 C ATOM 290 CG ASN A 20 -1.562 4.265 16.336 1.00 0.00 C ATOM 291 OD1 ASN A 20 -2.202 3.519 17.077 1.00 0.00 O ATOM 292 ND2 ASN A 20 -0.237 4.348 16.374 1.00 0.00 N ATOM 0 H ASN A 20 -1.495 4.140 13.199 1.00 0.00 H new ATOM 0 HA ASN A 20 -3.638 3.529 14.966 1.00 0.00 H new ATOM 0 HB2 ASN A 20 -1.519 5.665 14.719 1.00 0.00 H new ATOM 0 HB3 ASN A 20 -2.837 5.912 15.847 1.00 0.00 H new ATOM 0 HD21 ASN A 20 0.291 3.779 17.036 1.00 0.00 H new ATOM 0 HD22 ASN A 20 0.253 4.980 15.741 1.00 0.00 H new ATOM 299 N ASN A 21 -4.173 5.782 12.696 1.00 0.00 N ATOM 300 CA ASN A 21 -5.176 6.670 12.119 1.00 0.00 C ATOM 301 C ASN A 21 -5.479 6.309 10.666 1.00 0.00 C ATOM 302 O ASN A 21 -5.919 7.156 9.889 1.00 0.00 O ATOM 303 CB ASN A 21 -4.703 8.123 12.203 1.00 0.00 C ATOM 304 CG ASN A 21 -4.529 8.594 13.629 1.00 0.00 C ATOM 305 OD1 ASN A 21 -3.442 9.007 14.032 1.00 0.00 O ATOM 306 ND2 ASN A 21 -5.603 8.537 14.399 1.00 0.00 N ATOM 0 H ASN A 21 -3.367 5.609 12.096 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.094 6.550 12.695 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -3.756 8.225 11.672 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -5.423 8.766 11.697 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -5.551 8.843 15.371 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.483 8.187 14.021 1.00 0.00 H new ATOM 313 N LEU A 22 -5.253 5.049 10.303 1.00 0.00 N ATOM 314 CA LEU A 22 -5.523 4.590 8.943 1.00 0.00 C ATOM 315 C LEU A 22 -7.021 4.532 8.669 1.00 0.00 C ATOM 316 O LEU A 22 -7.832 4.483 9.594 1.00 0.00 O ATOM 317 CB LEU A 22 -4.899 3.216 8.693 1.00 0.00 C ATOM 318 CG LEU A 22 -3.411 3.233 8.346 1.00 0.00 C ATOM 319 CD1 LEU A 22 -2.913 1.823 8.072 1.00 0.00 C ATOM 320 CD2 LEU A 22 -3.154 4.133 7.146 1.00 0.00 C ATOM 0 H LEU A 22 -4.886 4.331 10.928 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.071 5.311 8.262 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -5.042 2.602 9.582 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -5.440 2.731 7.881 1.00 0.00 H new ATOM 0 HG LEU A 22 -2.862 3.632 9.199 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.851 1.853 7.826 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.063 1.206 8.958 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.467 1.398 7.235 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -2.089 4.133 6.913 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -3.713 3.763 6.287 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -3.475 5.149 7.378 1.00 0.00 H new ATOM 332 N ASP A 23 -7.378 4.545 7.389 1.00 0.00 N ATOM 333 CA ASP A 23 -8.778 4.495 6.985 1.00 0.00 C ATOM 334 C ASP A 23 -9.279 3.052 6.950 1.00 0.00 C ATOM 335 O ASP A 23 -8.578 2.155 6.483 1.00 0.00 O ATOM 336 CB ASP A 23 -8.953 5.141 5.610 1.00 0.00 C ATOM 337 CG ASP A 23 -10.389 5.544 5.337 1.00 0.00 C ATOM 338 OD1 ASP A 23 -10.812 6.607 5.838 1.00 0.00 O ATOM 339 OD2 ASP A 23 -11.089 4.798 4.621 1.00 0.00 O ATOM 0 H ASP A 23 -6.717 4.590 6.614 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.366 5.049 7.717 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.313 6.020 5.541 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.622 4.444 4.840 1.00 0.00 H new ATOM 344 N PRO A 24 -10.506 2.808 7.446 1.00 0.00 N ATOM 345 CA PRO A 24 -11.090 1.464 7.482 1.00 0.00 C ATOM 346 C PRO A 24 -11.107 0.794 6.112 1.00 0.00 C ATOM 347 O PRO A 24 -11.231 -0.426 6.011 1.00 0.00 O ATOM 348 CB PRO A 24 -12.519 1.705 7.973 1.00 0.00 C ATOM 349 CG PRO A 24 -12.462 2.994 8.712 1.00 0.00 C ATOM 350 CD PRO A 24 -11.408 3.817 8.031 1.00 0.00 C ATOM 0 HA PRO A 24 -10.512 0.793 8.118 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -13.219 1.759 7.139 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -12.856 0.894 8.619 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -13.427 3.500 8.688 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -12.213 2.832 9.761 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -11.837 4.464 7.265 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -10.885 4.462 8.737 1.00 0.00 H new ATOM 358 N ASP A 25 -10.988 1.596 5.060 1.00 0.00 N ATOM 359 CA ASP A 25 -11.005 1.073 3.700 1.00 0.00 C ATOM 360 C ASP A 25 -9.636 0.529 3.298 1.00 0.00 C ATOM 361 O ASP A 25 -9.510 -0.634 2.916 1.00 0.00 O ATOM 362 CB ASP A 25 -11.442 2.160 2.716 1.00 0.00 C ATOM 363 CG ASP A 25 -12.836 2.681 3.008 1.00 0.00 C ATOM 364 OD1 ASP A 25 -13.515 2.102 3.882 1.00 0.00 O ATOM 365 OD2 ASP A 25 -13.249 3.666 2.361 1.00 0.00 O ATOM 0 H ASP A 25 -10.879 2.608 5.123 1.00 0.00 H new ATOM 0 HA ASP A 25 -11.722 0.252 3.669 1.00 0.00 H new ATOM 0 HB2 ASP A 25 -10.733 2.987 2.755 1.00 0.00 H new ATOM 0 HB3 ASP A 25 -11.412 1.761 1.702 1.00 0.00 H new ATOM 370 N LEU A 26 -8.618 1.382 3.362 1.00 0.00 N ATOM 371 CA LEU A 26 -7.264 0.979 2.992 1.00 0.00 C ATOM 372 C LEU A 26 -6.673 0.024 4.023 1.00 0.00 C ATOM 373 O LEU A 26 -5.966 -0.920 3.673 1.00 0.00 O ATOM 374 CB LEU A 26 -6.360 2.203 2.830 1.00 0.00 C ATOM 375 CG LEU A 26 -6.040 2.955 4.122 1.00 0.00 C ATOM 376 CD1 LEU A 26 -4.866 2.305 4.840 1.00 0.00 C ATOM 377 CD2 LEU A 26 -5.743 4.416 3.820 1.00 0.00 C ATOM 0 H LEU A 26 -8.703 2.352 3.665 1.00 0.00 H new ATOM 0 HA LEU A 26 -7.323 0.458 2.037 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -5.423 1.884 2.373 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -6.835 2.895 2.134 1.00 0.00 H new ATOM 0 HG LEU A 26 -6.909 2.907 4.778 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.652 2.853 5.757 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -5.115 1.272 5.084 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -3.989 2.323 4.193 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.517 4.941 4.748 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -4.887 4.482 3.148 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -6.612 4.874 3.347 1.00 0.00 H new ATOM 389 N ARG A 27 -6.962 0.274 5.295 1.00 0.00 N ATOM 390 CA ARG A 27 -6.463 -0.580 6.366 1.00 0.00 C ATOM 391 C ARG A 27 -7.006 -1.996 6.216 1.00 0.00 C ATOM 392 O ARG A 27 -6.313 -2.971 6.508 1.00 0.00 O ATOM 393 CB ARG A 27 -6.849 -0.007 7.731 1.00 0.00 C ATOM 394 CG ARG A 27 -8.332 -0.112 8.039 1.00 0.00 C ATOM 395 CD ARG A 27 -8.642 -1.342 8.875 1.00 0.00 C ATOM 396 NE ARG A 27 -9.231 -0.992 10.164 1.00 0.00 N ATOM 397 CZ ARG A 27 -9.381 -1.855 11.162 1.00 0.00 C ATOM 398 NH1 ARG A 27 -8.988 -3.113 11.018 1.00 0.00 N ATOM 399 NH2 ARG A 27 -9.925 -1.460 12.305 1.00 0.00 N ATOM 0 H ARG A 27 -7.536 1.057 5.609 1.00 0.00 H new ATOM 0 HA ARG A 27 -5.376 -0.616 6.298 1.00 0.00 H new ATOM 0 HB2 ARG A 27 -6.288 -0.529 8.506 1.00 0.00 H new ATOM 0 HB3 ARG A 27 -6.551 1.041 7.773 1.00 0.00 H new ATOM 0 HG2 ARG A 27 -8.658 0.782 8.570 1.00 0.00 H new ATOM 0 HG3 ARG A 27 -8.896 -0.153 7.107 1.00 0.00 H new ATOM 0 HD2 ARG A 27 -9.327 -1.990 8.327 1.00 0.00 H new ATOM 0 HD3 ARG A 27 -7.726 -1.911 9.037 1.00 0.00 H new ATOM 0 HE ARG A 27 -9.545 -0.032 10.306 1.00 0.00 H new ATOM 0 HH11 ARG A 27 -8.570 -3.419 10.140 1.00 0.00 H new ATOM 0 HH12 ARG A 27 -9.104 -3.775 11.786 1.00 0.00 H new ATOM 0 HH21 ARG A 27 -10.229 -0.493 12.418 1.00 0.00 H new ATOM 0 HH22 ARG A 27 -10.040 -2.123 13.071 1.00 0.00 H new ATOM 413 N SER A 28 -8.246 -2.103 5.751 1.00 0.00 N ATOM 414 CA SER A 28 -8.872 -3.401 5.537 1.00 0.00 C ATOM 415 C SER A 28 -8.120 -4.191 4.472 1.00 0.00 C ATOM 416 O SER A 28 -7.993 -5.412 4.562 1.00 0.00 O ATOM 417 CB SER A 28 -10.333 -3.226 5.120 1.00 0.00 C ATOM 418 OG SER A 28 -10.850 -4.419 4.558 1.00 0.00 O ATOM 0 H SER A 28 -8.837 -1.306 5.515 1.00 0.00 H new ATOM 0 HA SER A 28 -8.835 -3.955 6.475 1.00 0.00 H new ATOM 0 HB2 SER A 28 -10.930 -2.940 5.986 1.00 0.00 H new ATOM 0 HB3 SER A 28 -10.413 -2.415 4.396 1.00 0.00 H new ATOM 0 HG SER A 28 -11.240 -4.972 5.267 1.00 0.00 H new ATOM 424 N LEU A 29 -7.625 -3.482 3.462 1.00 0.00 N ATOM 425 CA LEU A 29 -6.881 -4.111 2.376 1.00 0.00 C ATOM 426 C LEU A 29 -5.690 -4.889 2.921 1.00 0.00 C ATOM 427 O LEU A 29 -5.499 -6.061 2.595 1.00 0.00 O ATOM 428 CB LEU A 29 -6.406 -3.052 1.377 1.00 0.00 C ATOM 429 CG LEU A 29 -5.373 -3.534 0.356 1.00 0.00 C ATOM 430 CD1 LEU A 29 -6.010 -4.501 -0.631 1.00 0.00 C ATOM 431 CD2 LEU A 29 -4.756 -2.352 -0.377 1.00 0.00 C ATOM 0 H LEU A 29 -7.726 -2.471 3.373 1.00 0.00 H new ATOM 0 HA LEU A 29 -7.544 -4.808 1.864 1.00 0.00 H new ATOM 0 HB2 LEU A 29 -7.273 -2.669 0.839 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -5.981 -2.216 1.933 1.00 0.00 H new ATOM 0 HG LEU A 29 -4.581 -4.059 0.889 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -5.261 -4.833 -1.350 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -6.404 -5.363 -0.093 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -6.822 -4.000 -1.159 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -4.024 -2.714 -1.099 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -5.537 -1.799 -0.898 1.00 0.00 H new ATOM 0 HD23 LEU A 29 -4.264 -1.695 0.341 1.00 0.00 H new ATOM 443 N PHE A 30 -4.894 -4.232 3.757 1.00 0.00 N ATOM 444 CA PHE A 30 -3.727 -4.867 4.356 1.00 0.00 C ATOM 445 C PHE A 30 -4.128 -6.141 5.089 1.00 0.00 C ATOM 446 O PHE A 30 -3.468 -7.174 4.970 1.00 0.00 O ATOM 447 CB PHE A 30 -3.035 -3.905 5.323 1.00 0.00 C ATOM 448 CG PHE A 30 -2.606 -2.616 4.684 1.00 0.00 C ATOM 449 CD1 PHE A 30 -1.942 -2.617 3.468 1.00 0.00 C ATOM 450 CD2 PHE A 30 -2.867 -1.402 5.300 1.00 0.00 C ATOM 451 CE1 PHE A 30 -1.546 -1.432 2.878 1.00 0.00 C ATOM 452 CE2 PHE A 30 -2.474 -0.214 4.714 1.00 0.00 C ATOM 453 CZ PHE A 30 -1.813 -0.228 3.502 1.00 0.00 C ATOM 0 H PHE A 30 -5.036 -3.261 4.035 1.00 0.00 H new ATOM 0 HA PHE A 30 -3.032 -5.127 3.558 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -3.711 -3.684 6.149 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -2.161 -4.398 5.750 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.731 -3.555 2.976 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -3.383 -1.384 6.248 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.028 -1.447 1.930 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -2.684 0.725 5.204 1.00 0.00 H new ATOM 0 HZ PHE A 30 -1.505 0.700 3.043 1.00 0.00 H new ATOM 463 N SER A 31 -5.220 -6.063 5.843 1.00 0.00 N ATOM 464 CA SER A 31 -5.714 -7.211 6.593 1.00 0.00 C ATOM 465 C SER A 31 -6.072 -8.360 5.657 1.00 0.00 C ATOM 466 O SER A 31 -5.649 -9.497 5.864 1.00 0.00 O ATOM 467 CB SER A 31 -6.937 -6.815 7.424 1.00 0.00 C ATOM 468 OG SER A 31 -7.284 -5.459 7.206 1.00 0.00 O ATOM 0 H SER A 31 -5.779 -5.217 5.950 1.00 0.00 H new ATOM 0 HA SER A 31 -4.921 -7.545 7.262 1.00 0.00 H new ATOM 0 HB2 SER A 31 -7.780 -7.456 7.164 1.00 0.00 H new ATOM 0 HB3 SER A 31 -6.729 -6.975 8.482 1.00 0.00 H new ATOM 0 HG SER A 31 -7.837 -5.139 7.949 1.00 0.00 H new ATOM 474 N ARG A 32 -6.855 -8.056 4.626 1.00 0.00 N ATOM 475 CA ARG A 32 -7.271 -9.064 3.658 1.00 0.00 C ATOM 476 C ARG A 32 -6.063 -9.675 2.955 1.00 0.00 C ATOM 477 O ARG A 32 -6.094 -10.833 2.539 1.00 0.00 O ATOM 478 CB ARG A 32 -8.218 -8.449 2.626 1.00 0.00 C ATOM 479 CG ARG A 32 -9.504 -7.907 3.229 1.00 0.00 C ATOM 480 CD ARG A 32 -10.223 -6.977 2.265 1.00 0.00 C ATOM 481 NE ARG A 32 -11.349 -6.296 2.899 1.00 0.00 N ATOM 482 CZ ARG A 32 -12.262 -5.602 2.227 1.00 0.00 C ATOM 483 NH1 ARG A 32 -12.180 -5.498 0.908 1.00 0.00 N ATOM 484 NH2 ARG A 32 -13.257 -5.011 2.874 1.00 0.00 N ATOM 0 H ARG A 32 -7.214 -7.120 4.440 1.00 0.00 H new ATOM 0 HA ARG A 32 -7.794 -9.855 4.196 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -7.702 -7.642 2.106 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -8.466 -9.202 1.878 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -10.160 -8.736 3.494 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -9.277 -7.372 4.151 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -9.520 -6.237 1.883 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -10.581 -7.549 1.409 1.00 0.00 H new ATOM 0 HE ARG A 32 -11.440 -6.356 3.913 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -11.415 -5.951 0.407 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -12.881 -4.965 0.394 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -13.323 -5.089 3.889 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -13.957 -4.479 2.357 1.00 0.00 H new ATOM 498 N ALA A 33 -5.000 -8.888 2.828 1.00 0.00 N ATOM 499 CA ALA A 33 -3.779 -9.351 2.179 1.00 0.00 C ATOM 500 C ALA A 33 -2.913 -10.156 3.144 1.00 0.00 C ATOM 501 O ALA A 33 -2.067 -10.945 2.723 1.00 0.00 O ATOM 502 CB ALA A 33 -2.996 -8.170 1.624 1.00 0.00 C ATOM 0 H ALA A 33 -4.959 -7.926 3.166 1.00 0.00 H new ATOM 0 HA ALA A 33 -4.062 -10.006 1.355 1.00 0.00 H new ATOM 0 HB1 ALA A 33 -2.087 -8.530 1.142 1.00 0.00 H new ATOM 0 HB2 ALA A 33 -3.607 -7.639 0.894 1.00 0.00 H new ATOM 0 HB3 ALA A 33 -2.732 -7.494 2.437 1.00 0.00 H new ATOM 508 N GLY A 34 -3.131 -9.954 4.440 1.00 0.00 N ATOM 509 CA GLY A 34 -2.359 -10.665 5.442 1.00 0.00 C ATOM 510 C GLY A 34 -1.212 -9.837 5.992 1.00 0.00 C ATOM 511 O GLY A 34 -0.309 -10.371 6.637 1.00 0.00 O ATOM 0 H GLY A 34 -3.829 -9.311 4.814 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.016 -10.958 6.261 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.964 -11.583 5.007 1.00 0.00 H new ATOM 515 N ILE A 35 -1.241 -8.532 5.734 1.00 0.00 N ATOM 516 CA ILE A 35 -0.195 -7.636 6.213 1.00 0.00 C ATOM 517 C ILE A 35 -0.500 -7.142 7.622 1.00 0.00 C ATOM 518 O ILE A 35 -1.537 -6.526 7.864 1.00 0.00 O ATOM 519 CB ILE A 35 -0.025 -6.422 5.281 1.00 0.00 C ATOM 520 CG1 ILE A 35 0.237 -6.883 3.846 1.00 0.00 C ATOM 521 CG2 ILE A 35 1.107 -5.533 5.772 1.00 0.00 C ATOM 522 CD1 ILE A 35 0.192 -5.761 2.832 1.00 0.00 C ATOM 0 H ILE A 35 -1.977 -8.073 5.197 1.00 0.00 H new ATOM 0 HA ILE A 35 0.733 -8.208 6.223 1.00 0.00 H new ATOM 0 HB ILE A 35 -0.948 -5.843 5.292 1.00 0.00 H new ATOM 0 HG12 ILE A 35 1.214 -7.364 3.800 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.502 -7.637 3.575 1.00 0.00 H new ATOM 0 HG21 ILE A 35 1.215 -4.679 5.103 1.00 0.00 H new ATOM 0 HG22 ILE A 35 0.882 -5.180 6.778 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.036 -6.102 5.787 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.387 -6.162 1.837 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -0.793 -5.294 2.849 1.00 0.00 H new ATOM 0 HD13 ILE A 35 0.950 -5.017 3.078 1.00 0.00 H new ATOM 534 N SER A 36 0.413 -7.413 8.549 1.00 0.00 N ATOM 535 CA SER A 36 0.242 -6.992 9.934 1.00 0.00 C ATOM 536 C SER A 36 0.772 -5.577 10.141 1.00 0.00 C ATOM 537 O SER A 36 1.599 -5.094 9.367 1.00 0.00 O ATOM 538 CB SER A 36 0.961 -7.961 10.875 1.00 0.00 C ATOM 539 OG SER A 36 2.141 -8.472 10.279 1.00 0.00 O ATOM 0 H SER A 36 1.278 -7.922 8.366 1.00 0.00 H new ATOM 0 HA SER A 36 -0.824 -6.999 10.161 1.00 0.00 H new ATOM 0 HB2 SER A 36 1.212 -7.451 11.805 1.00 0.00 H new ATOM 0 HB3 SER A 36 0.294 -8.784 11.133 1.00 0.00 H new ATOM 0 HG SER A 36 2.582 -9.087 10.902 1.00 0.00 H new ATOM 545 N GLU A 37 0.292 -4.918 11.190 1.00 0.00 N ATOM 546 CA GLU A 37 0.718 -3.557 11.495 1.00 0.00 C ATOM 547 C GLU A 37 2.239 -3.463 11.545 1.00 0.00 C ATOM 548 O GLU A 37 2.815 -2.404 11.293 1.00 0.00 O ATOM 549 CB GLU A 37 0.123 -3.101 12.829 1.00 0.00 C ATOM 550 CG GLU A 37 -1.003 -2.092 12.679 1.00 0.00 C ATOM 551 CD GLU A 37 -2.268 -2.516 13.398 1.00 0.00 C ATOM 552 OE1 GLU A 37 -2.159 -3.162 14.461 1.00 0.00 O ATOM 553 OE2 GLU A 37 -3.369 -2.199 12.899 1.00 0.00 O ATOM 0 H GLU A 37 -0.391 -5.303 11.842 1.00 0.00 H new ATOM 0 HA GLU A 37 0.357 -2.903 10.702 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -0.250 -3.972 13.368 1.00 0.00 H new ATOM 0 HB3 GLU A 37 0.913 -2.663 13.439 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -0.675 -1.128 13.067 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -1.221 -1.952 11.620 1.00 0.00 H new ATOM 560 N ALA A 38 2.885 -4.578 11.871 1.00 0.00 N ATOM 561 CA ALA A 38 4.340 -4.622 11.950 1.00 0.00 C ATOM 562 C ALA A 38 4.975 -4.153 10.645 1.00 0.00 C ATOM 563 O ALA A 38 5.956 -3.410 10.652 1.00 0.00 O ATOM 564 CB ALA A 38 4.807 -6.029 12.291 1.00 0.00 C ATOM 0 H ALA A 38 2.424 -5.462 12.085 1.00 0.00 H new ATOM 0 HA ALA A 38 4.657 -3.944 12.742 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.895 -6.048 12.347 1.00 0.00 H new ATOM 0 HB2 ALA A 38 4.389 -6.328 13.252 1.00 0.00 H new ATOM 0 HB3 ALA A 38 4.471 -6.721 11.519 1.00 0.00 H new ATOM 570 N GLN A 39 4.407 -4.592 9.526 1.00 0.00 N ATOM 571 CA GLN A 39 4.919 -4.220 8.213 1.00 0.00 C ATOM 572 C GLN A 39 4.484 -2.808 7.837 1.00 0.00 C ATOM 573 O GLN A 39 5.190 -2.101 7.117 1.00 0.00 O ATOM 574 CB GLN A 39 4.434 -5.213 7.154 1.00 0.00 C ATOM 575 CG GLN A 39 4.959 -6.624 7.360 1.00 0.00 C ATOM 576 CD GLN A 39 4.658 -7.536 6.187 1.00 0.00 C ATOM 577 OE1 GLN A 39 5.445 -7.635 5.246 1.00 0.00 O ATOM 578 NE2 GLN A 39 3.514 -8.208 6.239 1.00 0.00 N ATOM 0 H GLN A 39 3.592 -5.205 9.503 1.00 0.00 H new ATOM 0 HA GLN A 39 6.008 -4.245 8.256 1.00 0.00 H new ATOM 0 HB2 GLN A 39 3.344 -5.235 7.160 1.00 0.00 H new ATOM 0 HB3 GLN A 39 4.740 -4.860 6.169 1.00 0.00 H new ATOM 0 HG2 GLN A 39 6.037 -6.587 7.519 1.00 0.00 H new ATOM 0 HG3 GLN A 39 4.517 -7.043 8.264 1.00 0.00 H new ATOM 0 HE21 GLN A 39 2.892 -8.095 7.039 1.00 0.00 H new ATOM 0 HE22 GLN A 39 3.257 -8.838 5.479 1.00 0.00 H new ATOM 587 N LEU A 40 3.321 -2.399 8.333 1.00 0.00 N ATOM 588 CA LEU A 40 2.794 -1.070 8.047 1.00 0.00 C ATOM 589 C LEU A 40 3.615 0.004 8.754 1.00 0.00 C ATOM 590 O LEU A 40 3.656 1.154 8.319 1.00 0.00 O ATOM 591 CB LEU A 40 1.329 -0.976 8.477 1.00 0.00 C ATOM 592 CG LEU A 40 0.356 -1.813 7.644 1.00 0.00 C ATOM 593 CD1 LEU A 40 -1.067 -1.640 8.153 1.00 0.00 C ATOM 594 CD2 LEU A 40 0.450 -1.434 6.174 1.00 0.00 C ATOM 0 H LEU A 40 2.726 -2.968 8.935 1.00 0.00 H new ATOM 0 HA LEU A 40 2.860 -0.903 6.972 1.00 0.00 H new ATOM 0 HB2 LEU A 40 1.251 -1.286 9.519 1.00 0.00 H new ATOM 0 HB3 LEU A 40 1.019 0.068 8.431 1.00 0.00 H new ATOM 0 HG LEU A 40 0.630 -2.863 7.745 1.00 0.00 H new ATOM 0 HD11 LEU A 40 -1.745 -2.242 7.549 1.00 0.00 H new ATOM 0 HD12 LEU A 40 -1.123 -1.963 9.193 1.00 0.00 H new ATOM 0 HD13 LEU A 40 -1.353 -0.591 8.083 1.00 0.00 H new ATOM 0 HD21 LEU A 40 -0.249 -2.039 5.597 1.00 0.00 H new ATOM 0 HD22 LEU A 40 0.202 -0.379 6.054 1.00 0.00 H new ATOM 0 HD23 LEU A 40 1.464 -1.611 5.817 1.00 0.00 H new ATOM 606 N THR A 41 4.273 -0.381 9.844 1.00 0.00 N ATOM 607 CA THR A 41 5.097 0.549 10.607 1.00 0.00 C ATOM 608 C THR A 41 6.578 0.420 10.246 1.00 0.00 C ATOM 609 O THR A 41 7.404 1.206 10.711 1.00 0.00 O ATOM 610 CB THR A 41 4.907 0.313 12.106 1.00 0.00 C ATOM 611 OG1 THR A 41 5.476 -0.926 12.493 1.00 0.00 O ATOM 612 CG2 THR A 41 3.456 0.307 12.533 1.00 0.00 C ATOM 0 H THR A 41 4.251 -1.330 10.218 1.00 0.00 H new ATOM 0 HA THR A 41 4.776 1.559 10.352 1.00 0.00 H new ATOM 0 HB THR A 41 5.407 1.148 12.596 1.00 0.00 H new ATOM 0 HG1 THR A 41 5.552 -1.510 11.710 1.00 0.00 H new ATOM 0 HG21 THR A 41 3.394 0.135 13.607 1.00 0.00 H new ATOM 0 HG22 THR A 41 3.002 1.268 12.293 1.00 0.00 H new ATOM 0 HG23 THR A 41 2.925 -0.486 12.007 1.00 0.00 H new ATOM 620 N ASP A 42 6.916 -0.566 9.416 1.00 0.00 N ATOM 621 CA ASP A 42 8.300 -0.776 9.009 1.00 0.00 C ATOM 622 C ASP A 42 8.679 0.163 7.869 1.00 0.00 C ATOM 623 O ASP A 42 8.058 0.149 6.808 1.00 0.00 O ATOM 624 CB ASP A 42 8.511 -2.230 8.580 1.00 0.00 C ATOM 625 CG ASP A 42 9.958 -2.666 8.705 1.00 0.00 C ATOM 626 OD1 ASP A 42 10.618 -2.258 9.683 1.00 0.00 O ATOM 627 OD2 ASP A 42 10.429 -3.417 7.825 1.00 0.00 O ATOM 0 H ASP A 42 6.252 -1.228 9.015 1.00 0.00 H new ATOM 0 HA ASP A 42 8.942 -0.559 9.863 1.00 0.00 H new ATOM 0 HB2 ASP A 42 7.884 -2.880 9.190 1.00 0.00 H new ATOM 0 HB3 ASP A 42 8.186 -2.352 7.547 1.00 0.00 H new ATOM 632 N ALA A 43 9.698 0.984 8.099 1.00 0.00 N ATOM 633 CA ALA A 43 10.156 1.935 7.092 1.00 0.00 C ATOM 634 C ALA A 43 10.375 1.253 5.746 1.00 0.00 C ATOM 635 O ALA A 43 10.130 1.842 4.694 1.00 0.00 O ATOM 636 CB ALA A 43 11.437 2.612 7.553 1.00 0.00 C ATOM 0 H ALA A 43 10.222 1.010 8.973 1.00 0.00 H new ATOM 0 HA ALA A 43 9.380 2.690 6.964 1.00 0.00 H new ATOM 0 HB1 ALA A 43 11.769 3.319 6.793 1.00 0.00 H new ATOM 0 HB2 ALA A 43 11.252 3.143 8.487 1.00 0.00 H new ATOM 0 HB3 ALA A 43 12.210 1.860 7.710 1.00 0.00 H new ATOM 642 N GLU A 44 10.844 0.011 5.787 1.00 0.00 N ATOM 643 CA GLU A 44 11.116 -0.743 4.577 1.00 0.00 C ATOM 644 C GLU A 44 9.829 -1.182 3.885 1.00 0.00 C ATOM 645 O GLU A 44 9.581 -0.829 2.732 1.00 0.00 O ATOM 646 CB GLU A 44 11.965 -1.959 4.910 1.00 0.00 C ATOM 647 CG GLU A 44 12.460 -2.706 3.689 1.00 0.00 C ATOM 648 CD GLU A 44 12.841 -1.797 2.531 1.00 0.00 C ATOM 649 OE1 GLU A 44 11.927 -1.326 1.821 1.00 0.00 O ATOM 650 OE2 GLU A 44 14.051 -1.559 2.337 1.00 0.00 O ATOM 0 H GLU A 44 11.043 -0.494 6.651 1.00 0.00 H new ATOM 0 HA GLU A 44 11.657 -0.092 3.890 1.00 0.00 H new ATOM 0 HB2 GLU A 44 12.822 -1.642 5.504 1.00 0.00 H new ATOM 0 HB3 GLU A 44 11.382 -2.640 5.530 1.00 0.00 H new ATOM 0 HG2 GLU A 44 13.325 -3.307 3.968 1.00 0.00 H new ATOM 0 HG3 GLU A 44 11.685 -3.397 3.357 1.00 0.00 H new ATOM 657 N THR A 45 9.016 -1.960 4.592 1.00 0.00 N ATOM 658 CA THR A 45 7.766 -2.460 4.035 1.00 0.00 C ATOM 659 C THR A 45 6.779 -1.323 3.802 1.00 0.00 C ATOM 660 O THR A 45 5.997 -1.352 2.853 1.00 0.00 O ATOM 661 CB THR A 45 7.148 -3.505 4.964 1.00 0.00 C ATOM 662 OG1 THR A 45 8.111 -3.987 5.885 1.00 0.00 O ATOM 663 CG2 THR A 45 6.578 -4.698 4.228 1.00 0.00 C ATOM 0 H THR A 45 9.201 -2.257 5.550 1.00 0.00 H new ATOM 0 HA THR A 45 7.989 -2.926 3.075 1.00 0.00 H new ATOM 0 HB THR A 45 6.333 -2.992 5.476 1.00 0.00 H new ATOM 0 HG1 THR A 45 7.697 -4.653 6.472 1.00 0.00 H new ATOM 0 HG21 THR A 45 6.155 -5.401 4.946 1.00 0.00 H new ATOM 0 HG22 THR A 45 5.797 -4.365 3.544 1.00 0.00 H new ATOM 0 HG23 THR A 45 7.370 -5.189 3.663 1.00 0.00 H new ATOM 671 N SER A 46 6.818 -0.318 4.666 1.00 0.00 N ATOM 672 CA SER A 46 5.924 0.823 4.534 1.00 0.00 C ATOM 673 C SER A 46 6.105 1.483 3.173 1.00 0.00 C ATOM 674 O SER A 46 5.134 1.885 2.536 1.00 0.00 O ATOM 675 CB SER A 46 6.185 1.840 5.648 1.00 0.00 C ATOM 676 OG SER A 46 7.410 2.521 5.441 1.00 0.00 O ATOM 0 H SER A 46 7.455 -0.270 5.461 1.00 0.00 H new ATOM 0 HA SER A 46 4.897 0.467 4.619 1.00 0.00 H new ATOM 0 HB2 SER A 46 5.367 2.560 5.686 1.00 0.00 H new ATOM 0 HB3 SER A 46 6.207 1.331 6.612 1.00 0.00 H new ATOM 0 HG SER A 46 7.229 3.453 5.198 1.00 0.00 H new ATOM 682 N LYS A 47 7.357 1.577 2.732 1.00 0.00 N ATOM 683 CA LYS A 47 7.682 2.179 1.442 1.00 0.00 C ATOM 684 C LYS A 47 7.043 1.406 0.291 1.00 0.00 C ATOM 685 O LYS A 47 6.371 1.985 -0.562 1.00 0.00 O ATOM 686 CB LYS A 47 9.201 2.228 1.256 1.00 0.00 C ATOM 687 CG LYS A 47 9.640 2.742 -0.107 1.00 0.00 C ATOM 688 CD LYS A 47 9.864 4.245 -0.087 1.00 0.00 C ATOM 689 CE LYS A 47 10.784 4.688 -1.212 1.00 0.00 C ATOM 690 NZ LYS A 47 10.764 6.166 -1.395 1.00 0.00 N ATOM 0 H LYS A 47 8.167 1.242 3.253 1.00 0.00 H new ATOM 0 HA LYS A 47 7.281 3.192 1.433 1.00 0.00 H new ATOM 0 HB2 LYS A 47 9.631 2.865 2.029 1.00 0.00 H new ATOM 0 HB3 LYS A 47 9.608 1.228 1.404 1.00 0.00 H new ATOM 0 HG2 LYS A 47 10.559 2.240 -0.408 1.00 0.00 H new ATOM 0 HG3 LYS A 47 8.883 2.495 -0.852 1.00 0.00 H new ATOM 0 HD2 LYS A 47 8.906 4.757 -0.176 1.00 0.00 H new ATOM 0 HD3 LYS A 47 10.293 4.537 0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 47 11.802 4.362 -0.998 1.00 0.00 H new ATOM 0 HE3 LYS A 47 10.482 4.203 -2.140 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 11.404 6.428 -2.171 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 9.798 6.474 -1.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 11.076 6.629 -0.518 1.00 0.00 H new ATOM 704 N LEU A 48 7.297 0.105 0.243 1.00 0.00 N ATOM 705 CA LEU A 48 6.757 -0.732 -0.822 1.00 0.00 C ATOM 706 C LEU A 48 5.235 -0.832 -0.728 1.00 0.00 C ATOM 707 O LEU A 48 4.552 -0.970 -1.743 1.00 0.00 O ATOM 708 CB LEU A 48 7.389 -2.129 -0.785 1.00 0.00 C ATOM 709 CG LEU A 48 6.806 -3.091 0.253 1.00 0.00 C ATOM 710 CD1 LEU A 48 5.685 -3.917 -0.353 1.00 0.00 C ATOM 711 CD2 LEU A 48 7.891 -4.002 0.805 1.00 0.00 C ATOM 0 H LEU A 48 7.870 -0.392 0.925 1.00 0.00 H new ATOM 0 HA LEU A 48 7.006 -0.263 -1.774 1.00 0.00 H new ATOM 0 HB2 LEU A 48 7.286 -2.581 -1.771 1.00 0.00 H new ATOM 0 HB3 LEU A 48 8.457 -2.020 -0.594 1.00 0.00 H new ATOM 0 HG LEU A 48 6.397 -2.500 1.073 1.00 0.00 H new ATOM 0 HD11 LEU A 48 5.284 -4.595 0.401 1.00 0.00 H new ATOM 0 HD12 LEU A 48 4.894 -3.255 -0.704 1.00 0.00 H new ATOM 0 HD13 LEU A 48 6.072 -4.496 -1.192 1.00 0.00 H new ATOM 0 HD21 LEU A 48 7.458 -4.679 1.541 1.00 0.00 H new ATOM 0 HD22 LEU A 48 8.328 -4.582 -0.008 1.00 0.00 H new ATOM 0 HD23 LEU A 48 8.666 -3.399 1.278 1.00 0.00 H new ATOM 723 N ILE A 49 4.709 -0.771 0.493 1.00 0.00 N ATOM 724 CA ILE A 49 3.267 -0.868 0.707 1.00 0.00 C ATOM 725 C ILE A 49 2.532 0.377 0.197 1.00 0.00 C ATOM 726 O ILE A 49 1.731 0.290 -0.733 1.00 0.00 O ATOM 727 CB ILE A 49 2.935 -1.107 2.200 1.00 0.00 C ATOM 728 CG1 ILE A 49 3.463 -2.475 2.640 1.00 0.00 C ATOM 729 CG2 ILE A 49 1.434 -1.024 2.455 1.00 0.00 C ATOM 730 CD1 ILE A 49 3.676 -2.591 4.134 1.00 0.00 C ATOM 0 H ILE A 49 5.257 -0.655 1.346 1.00 0.00 H new ATOM 0 HA ILE A 49 2.920 -1.726 0.132 1.00 0.00 H new ATOM 0 HB ILE A 49 3.421 -0.324 2.783 1.00 0.00 H new ATOM 0 HG12 ILE A 49 2.761 -3.246 2.321 1.00 0.00 H new ATOM 0 HG13 ILE A 49 4.406 -2.672 2.131 1.00 0.00 H new ATOM 0 HG21 ILE A 49 1.235 -1.196 3.513 1.00 0.00 H new ATOM 0 HG22 ILE A 49 1.071 -0.035 2.174 1.00 0.00 H new ATOM 0 HG23 ILE A 49 0.922 -1.781 1.861 1.00 0.00 H new ATOM 0 HD11 ILE A 49 4.051 -3.587 4.372 1.00 0.00 H new ATOM 0 HD12 ILE A 49 4.401 -1.844 4.457 1.00 0.00 H new ATOM 0 HD13 ILE A 49 2.730 -2.426 4.650 1.00 0.00 H new ATOM 742 N TYR A 50 2.791 1.532 0.809 1.00 0.00 N ATOM 743 CA TYR A 50 2.107 2.760 0.407 1.00 0.00 C ATOM 744 C TYR A 50 2.279 2.998 -1.094 1.00 0.00 C ATOM 745 O TYR A 50 1.361 3.464 -1.769 1.00 0.00 O ATOM 746 CB TYR A 50 2.594 3.970 1.230 1.00 0.00 C ATOM 747 CG TYR A 50 3.752 4.741 0.628 1.00 0.00 C ATOM 748 CD1 TYR A 50 4.997 4.154 0.466 1.00 0.00 C ATOM 749 CD2 TYR A 50 3.590 6.059 0.218 1.00 0.00 C ATOM 750 CE1 TYR A 50 6.051 4.856 -0.085 1.00 0.00 C ATOM 751 CE2 TYR A 50 4.638 6.769 -0.334 1.00 0.00 C ATOM 752 CZ TYR A 50 5.867 6.163 -0.484 1.00 0.00 C ATOM 753 OH TYR A 50 6.915 6.866 -1.033 1.00 0.00 O ATOM 0 H TYR A 50 3.458 1.643 1.573 1.00 0.00 H new ATOM 0 HA TYR A 50 1.043 2.641 0.612 1.00 0.00 H new ATOM 0 HB2 TYR A 50 1.757 4.654 1.369 1.00 0.00 H new ATOM 0 HB3 TYR A 50 2.888 3.620 2.220 1.00 0.00 H new ATOM 0 HD1 TYR A 50 5.145 3.130 0.776 1.00 0.00 H new ATOM 0 HD2 TYR A 50 2.628 6.536 0.333 1.00 0.00 H new ATOM 0 HE1 TYR A 50 7.015 4.383 -0.203 1.00 0.00 H new ATOM 0 HE2 TYR A 50 4.496 7.793 -0.646 1.00 0.00 H new ATOM 0 HH TYR A 50 7.257 7.509 -0.377 1.00 0.00 H new ATOM 763 N ASP A 51 3.460 2.664 -1.608 1.00 0.00 N ATOM 764 CA ASP A 51 3.747 2.821 -3.029 1.00 0.00 C ATOM 765 C ASP A 51 2.705 2.091 -3.866 1.00 0.00 C ATOM 766 O ASP A 51 2.352 2.533 -4.960 1.00 0.00 O ATOM 767 CB ASP A 51 5.146 2.292 -3.352 1.00 0.00 C ATOM 768 CG ASP A 51 6.212 3.365 -3.238 1.00 0.00 C ATOM 769 OD1 ASP A 51 5.850 4.560 -3.210 1.00 0.00 O ATOM 770 OD2 ASP A 51 7.408 3.011 -3.178 1.00 0.00 O ATOM 0 H ASP A 51 4.232 2.283 -1.061 1.00 0.00 H new ATOM 0 HA ASP A 51 3.709 3.883 -3.272 1.00 0.00 H new ATOM 0 HB2 ASP A 51 5.386 1.472 -2.675 1.00 0.00 H new ATOM 0 HB3 ASP A 51 5.152 1.884 -4.363 1.00 0.00 H new ATOM 775 N PHE A 52 2.206 0.977 -3.340 1.00 0.00 N ATOM 776 CA PHE A 52 1.184 0.202 -4.031 1.00 0.00 C ATOM 777 C PHE A 52 -0.101 1.013 -4.149 1.00 0.00 C ATOM 778 O PHE A 52 -0.773 0.988 -5.179 1.00 0.00 O ATOM 779 CB PHE A 52 0.915 -1.112 -3.290 1.00 0.00 C ATOM 780 CG PHE A 52 -0.261 -1.878 -3.826 1.00 0.00 C ATOM 781 CD1 PHE A 52 -0.105 -2.772 -4.873 1.00 0.00 C ATOM 782 CD2 PHE A 52 -1.523 -1.702 -3.281 1.00 0.00 C ATOM 783 CE1 PHE A 52 -1.187 -3.476 -5.366 1.00 0.00 C ATOM 784 CE2 PHE A 52 -2.608 -2.403 -3.770 1.00 0.00 C ATOM 785 CZ PHE A 52 -2.440 -3.291 -4.814 1.00 0.00 C ATOM 0 H PHE A 52 2.492 0.592 -2.440 1.00 0.00 H new ATOM 0 HA PHE A 52 1.545 -0.033 -5.032 1.00 0.00 H new ATOM 0 HB2 PHE A 52 1.804 -1.740 -3.349 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.746 -0.896 -2.235 1.00 0.00 H new ATOM 0 HD1 PHE A 52 0.872 -2.920 -5.308 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -1.660 -1.009 -2.464 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -1.053 -4.170 -6.182 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -3.586 -2.257 -3.336 1.00 0.00 H new ATOM 0 HZ PHE A 52 -3.287 -3.840 -5.198 1.00 0.00 H new ATOM 795 N ILE A 53 -0.428 1.745 -3.089 1.00 0.00 N ATOM 796 CA ILE A 53 -1.613 2.592 -3.084 1.00 0.00 C ATOM 797 C ILE A 53 -1.564 3.577 -4.249 1.00 0.00 C ATOM 798 O ILE A 53 -2.597 3.965 -4.794 1.00 0.00 O ATOM 799 CB ILE A 53 -1.742 3.366 -1.755 1.00 0.00 C ATOM 800 CG1 ILE A 53 -1.857 2.384 -0.585 1.00 0.00 C ATOM 801 CG2 ILE A 53 -2.941 4.305 -1.784 1.00 0.00 C ATOM 802 CD1 ILE A 53 -2.180 3.045 0.737 1.00 0.00 C ATOM 0 H ILE A 53 0.111 1.768 -2.223 1.00 0.00 H new ATOM 0 HA ILE A 53 -2.484 1.946 -3.192 1.00 0.00 H new ATOM 0 HB ILE A 53 -0.846 3.972 -1.621 1.00 0.00 H new ATOM 0 HG12 ILE A 53 -2.631 1.651 -0.813 1.00 0.00 H new ATOM 0 HG13 ILE A 53 -0.919 1.838 -0.488 1.00 0.00 H new ATOM 0 HG21 ILE A 53 -3.009 4.838 -0.836 1.00 0.00 H new ATOM 0 HG22 ILE A 53 -2.822 5.023 -2.596 1.00 0.00 H new ATOM 0 HG23 ILE A 53 -3.852 3.727 -1.941 1.00 0.00 H new ATOM 0 HD11 ILE A 53 -2.245 2.286 1.517 1.00 0.00 H new ATOM 0 HD12 ILE A 53 -1.395 3.758 0.989 1.00 0.00 H new ATOM 0 HD13 ILE A 53 -3.133 3.568 0.659 1.00 0.00 H new ATOM 814 N GLU A 54 -0.351 3.953 -4.643 1.00 0.00 N ATOM 815 CA GLU A 54 -0.159 4.871 -5.757 1.00 0.00 C ATOM 816 C GLU A 54 -0.531 4.202 -7.077 1.00 0.00 C ATOM 817 O GLU A 54 -1.083 4.840 -7.973 1.00 0.00 O ATOM 818 CB GLU A 54 1.292 5.353 -5.805 1.00 0.00 C ATOM 819 CG GLU A 54 1.593 6.264 -6.985 1.00 0.00 C ATOM 820 CD GLU A 54 2.898 5.915 -7.673 1.00 0.00 C ATOM 821 OE1 GLU A 54 3.861 5.545 -6.968 1.00 0.00 O ATOM 822 OE2 GLU A 54 2.958 6.011 -8.916 1.00 0.00 O ATOM 0 H GLU A 54 0.514 3.635 -4.206 1.00 0.00 H new ATOM 0 HA GLU A 54 -0.812 5.731 -5.607 1.00 0.00 H new ATOM 0 HB2 GLU A 54 1.521 5.883 -4.880 1.00 0.00 H new ATOM 0 HB3 GLU A 54 1.952 4.487 -5.848 1.00 0.00 H new ATOM 0 HG2 GLU A 54 0.778 6.200 -7.706 1.00 0.00 H new ATOM 0 HG3 GLU A 54 1.633 7.297 -6.640 1.00 0.00 H new ATOM 829 N ASP A 55 -0.232 2.909 -7.187 1.00 0.00 N ATOM 830 CA ASP A 55 -0.549 2.156 -8.396 1.00 0.00 C ATOM 831 C ASP A 55 -2.056 1.935 -8.513 1.00 0.00 C ATOM 832 O ASP A 55 -2.590 1.781 -9.611 1.00 0.00 O ATOM 833 CB ASP A 55 0.199 0.812 -8.409 1.00 0.00 C ATOM 834 CG ASP A 55 -0.443 -0.245 -7.526 1.00 0.00 C ATOM 835 OD1 ASP A 55 -1.619 -0.587 -7.767 1.00 0.00 O ATOM 836 OD2 ASP A 55 0.237 -0.741 -6.603 1.00 0.00 O ATOM 0 H ASP A 55 0.227 2.364 -6.457 1.00 0.00 H new ATOM 0 HA ASP A 55 -0.221 2.738 -9.257 1.00 0.00 H new ATOM 0 HB2 ASP A 55 0.245 0.440 -9.433 1.00 0.00 H new ATOM 0 HB3 ASP A 55 1.226 0.973 -8.082 1.00 0.00 H new ATOM 841 N GLN A 56 -2.733 1.926 -7.368 1.00 0.00 N ATOM 842 CA GLN A 56 -4.177 1.725 -7.330 1.00 0.00 C ATOM 843 C GLN A 56 -4.931 3.041 -7.519 1.00 0.00 C ATOM 844 O GLN A 56 -6.143 3.101 -7.312 1.00 0.00 O ATOM 845 CB GLN A 56 -4.581 1.090 -5.998 1.00 0.00 C ATOM 846 CG GLN A 56 -3.986 -0.291 -5.774 1.00 0.00 C ATOM 847 CD GLN A 56 -4.463 -1.306 -6.795 1.00 0.00 C ATOM 848 OE1 GLN A 56 -3.546 -2.139 -7.273 1.00 0.00 O flip ATOM 849 NE2 GLN A 56 -5.641 -1.343 -7.147 1.00 0.00 N flip ATOM 0 H GLN A 56 -2.303 2.056 -6.452 1.00 0.00 H new ATOM 0 HA GLN A 56 -4.442 1.060 -8.152 1.00 0.00 H new ATOM 0 HB2 GLN A 56 -4.271 1.746 -5.184 1.00 0.00 H new ATOM 0 HB3 GLN A 56 -5.668 1.019 -5.954 1.00 0.00 H new ATOM 0 HG2 GLN A 56 -2.899 -0.225 -5.814 1.00 0.00 H new ATOM 0 HG3 GLN A 56 -4.248 -0.637 -4.774 1.00 0.00 H new ATOM 0 HE21 GLN A 56 -6.312 -0.683 -6.753 1.00 0.00 H new ATOM 0 HE22 GLN A 56 -5.947 -2.034 -7.833 1.00 0.00 H new ATOM 858 N GLY A 57 -4.215 4.094 -7.910 1.00 0.00 N ATOM 859 CA GLY A 57 -4.847 5.384 -8.106 1.00 0.00 C ATOM 860 C GLY A 57 -4.693 6.295 -6.902 1.00 0.00 C ATOM 861 O GLY A 57 -5.431 7.269 -6.753 1.00 0.00 O ATOM 0 H GLY A 57 -3.212 4.075 -8.093 1.00 0.00 H new ATOM 0 HA2 GLY A 57 -4.414 5.868 -8.982 1.00 0.00 H new ATOM 0 HA3 GLY A 57 -5.907 5.238 -8.314 1.00 0.00 H new ATOM 865 N GLY A 58 -3.734 5.975 -6.037 1.00 0.00 N ATOM 866 CA GLY A 58 -3.493 6.789 -4.861 1.00 0.00 C ATOM 867 C GLY A 58 -4.416 6.450 -3.706 1.00 0.00 C ATOM 868 O GLY A 58 -5.355 5.668 -3.857 1.00 0.00 O ATOM 0 H GLY A 58 -3.120 5.166 -6.131 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -2.459 6.660 -4.542 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -3.617 7.840 -5.122 1.00 0.00 H new ATOM 872 N LEU A 59 -4.143 7.048 -2.551 1.00 0.00 N ATOM 873 CA LEU A 59 -4.942 6.821 -1.352 1.00 0.00 C ATOM 874 C LEU A 59 -6.435 6.952 -1.650 1.00 0.00 C ATOM 875 O LEU A 59 -7.241 6.137 -1.202 1.00 0.00 O ATOM 876 CB LEU A 59 -4.525 7.818 -0.260 1.00 0.00 C ATOM 877 CG LEU A 59 -5.545 8.049 0.862 1.00 0.00 C ATOM 878 CD1 LEU A 59 -5.935 6.729 1.512 1.00 0.00 C ATOM 879 CD2 LEU A 59 -4.986 9.017 1.895 1.00 0.00 C ATOM 0 H LEU A 59 -3.368 7.698 -2.420 1.00 0.00 H new ATOM 0 HA LEU A 59 -4.762 5.804 -1.002 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -3.595 7.469 0.188 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -4.311 8.776 -0.733 1.00 0.00 H new ATOM 0 HG LEU A 59 -6.443 8.491 0.429 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -6.659 6.914 2.305 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -6.377 6.071 0.763 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -5.048 6.255 1.933 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -5.721 9.171 2.685 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -4.073 8.604 2.324 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -4.762 9.971 1.417 1.00 0.00 H new ATOM 891 N GLU A 60 -6.796 7.991 -2.393 1.00 0.00 N ATOM 892 CA GLU A 60 -8.194 8.248 -2.718 1.00 0.00 C ATOM 893 C GLU A 60 -8.785 7.123 -3.560 1.00 0.00 C ATOM 894 O GLU A 60 -9.959 6.786 -3.418 1.00 0.00 O ATOM 895 CB GLU A 60 -8.324 9.577 -3.465 1.00 0.00 C ATOM 896 CG GLU A 60 -8.184 10.795 -2.567 1.00 0.00 C ATOM 897 CD GLU A 60 -8.090 12.089 -3.351 1.00 0.00 C ATOM 898 OE1 GLU A 60 -8.921 12.294 -4.260 1.00 0.00 O ATOM 899 OE2 GLU A 60 -7.183 12.897 -3.057 1.00 0.00 O ATOM 0 H GLU A 60 -6.141 8.669 -2.782 1.00 0.00 H new ATOM 0 HA GLU A 60 -8.750 8.300 -1.782 1.00 0.00 H new ATOM 0 HB2 GLU A 60 -7.564 9.622 -4.245 1.00 0.00 H new ATOM 0 HB3 GLU A 60 -9.293 9.612 -3.962 1.00 0.00 H new ATOM 0 HG2 GLU A 60 -9.039 10.845 -1.892 1.00 0.00 H new ATOM 0 HG3 GLU A 60 -7.294 10.685 -1.947 1.00 0.00 H new ATOM 906 N ALA A 61 -7.971 6.545 -4.437 1.00 0.00 N ATOM 907 CA ALA A 61 -8.433 5.469 -5.306 1.00 0.00 C ATOM 908 C ALA A 61 -8.626 4.167 -4.533 1.00 0.00 C ATOM 909 O ALA A 61 -9.518 3.379 -4.847 1.00 0.00 O ATOM 910 CB ALA A 61 -7.461 5.261 -6.453 1.00 0.00 C ATOM 0 H ALA A 61 -6.992 6.802 -4.565 1.00 0.00 H new ATOM 0 HA ALA A 61 -9.402 5.763 -5.710 1.00 0.00 H new ATOM 0 HB1 ALA A 61 -7.820 4.455 -7.092 1.00 0.00 H new ATOM 0 HB2 ALA A 61 -7.384 6.179 -7.036 1.00 0.00 H new ATOM 0 HB3 ALA A 61 -6.480 5.000 -6.056 1.00 0.00 H new ATOM 916 N VAL A 62 -7.788 3.943 -3.526 1.00 0.00 N ATOM 917 CA VAL A 62 -7.881 2.729 -2.722 1.00 0.00 C ATOM 918 C VAL A 62 -9.196 2.699 -1.955 1.00 0.00 C ATOM 919 O VAL A 62 -10.046 1.842 -2.192 1.00 0.00 O ATOM 920 CB VAL A 62 -6.709 2.610 -1.730 1.00 0.00 C ATOM 921 CG1 VAL A 62 -6.798 1.305 -0.954 1.00 0.00 C ATOM 922 CG2 VAL A 62 -5.381 2.714 -2.464 1.00 0.00 C ATOM 0 H VAL A 62 -7.042 4.581 -3.248 1.00 0.00 H new ATOM 0 HA VAL A 62 -7.836 1.884 -3.408 1.00 0.00 H new ATOM 0 HB VAL A 62 -6.771 3.433 -1.018 1.00 0.00 H new ATOM 0 HG11 VAL A 62 -5.962 1.238 -0.258 1.00 0.00 H new ATOM 0 HG12 VAL A 62 -7.736 1.275 -0.399 1.00 0.00 H new ATOM 0 HG13 VAL A 62 -6.760 0.466 -1.648 1.00 0.00 H new ATOM 0 HG21 VAL A 62 -4.563 2.628 -1.749 1.00 0.00 H new ATOM 0 HG22 VAL A 62 -5.307 1.912 -3.198 1.00 0.00 H new ATOM 0 HG23 VAL A 62 -5.320 3.677 -2.971 1.00 0.00 H new ATOM 932 N ARG A 63 -9.376 3.658 -1.057 1.00 0.00 N ATOM 933 CA ARG A 63 -10.619 3.755 -0.299 1.00 0.00 C ATOM 934 C ARG A 63 -11.815 3.755 -1.250 1.00 0.00 C ATOM 935 O ARG A 63 -12.850 3.151 -0.969 1.00 0.00 O ATOM 936 CB ARG A 63 -10.634 5.017 0.573 1.00 0.00 C ATOM 937 CG ARG A 63 -9.874 6.192 -0.022 1.00 0.00 C ATOM 938 CD ARG A 63 -10.451 7.522 0.435 1.00 0.00 C ATOM 939 NE ARG A 63 -10.062 7.848 1.804 1.00 0.00 N ATOM 940 CZ ARG A 63 -10.685 8.753 2.554 1.00 0.00 C ATOM 941 NH1 ARG A 63 -11.725 9.417 2.069 1.00 0.00 N ATOM 942 NH2 ARG A 63 -10.268 8.992 3.790 1.00 0.00 N ATOM 0 H ARG A 63 -8.685 4.375 -0.836 1.00 0.00 H new ATOM 0 HA ARG A 63 -10.687 2.888 0.358 1.00 0.00 H new ATOM 0 HB2 ARG A 63 -11.668 5.316 0.743 1.00 0.00 H new ATOM 0 HB3 ARG A 63 -10.207 4.778 1.547 1.00 0.00 H new ATOM 0 HG2 ARG A 63 -8.825 6.131 0.267 1.00 0.00 H new ATOM 0 HG3 ARG A 63 -9.908 6.135 -1.110 1.00 0.00 H new ATOM 0 HD2 ARG A 63 -10.114 8.313 -0.235 1.00 0.00 H new ATOM 0 HD3 ARG A 63 -11.538 7.488 0.366 1.00 0.00 H new ATOM 0 HE ARG A 63 -9.267 7.353 2.209 1.00 0.00 H new ATOM 0 HH11 ARG A 63 -12.049 9.234 1.119 1.00 0.00 H new ATOM 0 HH12 ARG A 63 -12.201 10.110 2.646 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -9.469 8.482 4.166 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -10.746 9.686 4.364 1.00 0.00 H new ATOM 956 N GLN A 64 -11.650 4.434 -2.382 1.00 0.00 N ATOM 957 CA GLN A 64 -12.696 4.523 -3.398 1.00 0.00 C ATOM 958 C GLN A 64 -13.017 3.160 -4.006 1.00 0.00 C ATOM 959 O GLN A 64 -14.184 2.792 -4.142 1.00 0.00 O ATOM 960 CB GLN A 64 -12.269 5.485 -4.508 1.00 0.00 C ATOM 961 CG GLN A 64 -12.670 6.928 -4.255 1.00 0.00 C ATOM 962 CD GLN A 64 -12.463 7.812 -5.469 1.00 0.00 C ATOM 963 OE1 GLN A 64 -13.318 7.886 -6.351 1.00 0.00 O ATOM 964 NE2 GLN A 64 -11.322 8.490 -5.520 1.00 0.00 N ATOM 0 H GLN A 64 -10.794 4.935 -2.620 1.00 0.00 H new ATOM 0 HA GLN A 64 -13.595 4.895 -2.907 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -11.186 5.433 -4.624 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -12.707 5.156 -5.450 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -13.718 6.963 -3.959 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -12.090 7.322 -3.420 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -10.641 8.399 -4.766 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -11.127 9.102 -6.313 1.00 0.00 H new ATOM 973 N GLU A 65 -11.979 2.432 -4.413 1.00 0.00 N ATOM 974 CA GLU A 65 -12.163 1.140 -5.066 1.00 0.00 C ATOM 975 C GLU A 65 -12.709 0.095 -4.096 1.00 0.00 C ATOM 976 O GLU A 65 -13.611 -0.669 -4.439 1.00 0.00 O ATOM 977 CB GLU A 65 -10.843 0.661 -5.685 1.00 0.00 C ATOM 978 CG GLU A 65 -9.865 0.061 -4.686 1.00 0.00 C ATOM 979 CD GLU A 65 -8.668 -0.583 -5.357 1.00 0.00 C ATOM 980 OE1 GLU A 65 -8.872 -1.485 -6.197 1.00 0.00 O ATOM 981 OE2 GLU A 65 -7.526 -0.187 -5.042 1.00 0.00 O ATOM 0 H GLU A 65 -11.005 2.715 -4.302 1.00 0.00 H new ATOM 0 HA GLU A 65 -12.898 1.270 -5.860 1.00 0.00 H new ATOM 0 HB2 GLU A 65 -11.063 -0.082 -6.451 1.00 0.00 H new ATOM 0 HB3 GLU A 65 -10.363 1.502 -6.185 1.00 0.00 H new ATOM 0 HG2 GLU A 65 -9.520 0.841 -4.007 1.00 0.00 H new ATOM 0 HG3 GLU A 65 -10.381 -0.683 -4.080 1.00 0.00 H new ATOM 988 N MET A 66 -12.162 0.063 -2.887 1.00 0.00 N ATOM 989 CA MET A 66 -12.612 -0.887 -1.878 1.00 0.00 C ATOM 990 C MET A 66 -14.114 -0.757 -1.652 1.00 0.00 C ATOM 991 O MET A 66 -14.792 -1.728 -1.318 1.00 0.00 O ATOM 992 CB MET A 66 -11.865 -0.658 -0.561 1.00 0.00 C ATOM 993 CG MET A 66 -10.527 -1.374 -0.488 1.00 0.00 C ATOM 994 SD MET A 66 -10.689 -3.107 -0.016 1.00 0.00 S ATOM 995 CE MET A 66 -9.914 -3.092 1.598 1.00 0.00 C ATOM 0 H MET A 66 -11.410 0.681 -2.583 1.00 0.00 H new ATOM 0 HA MET A 66 -12.398 -1.894 -2.237 1.00 0.00 H new ATOM 0 HB2 MET A 66 -11.703 0.411 -0.426 1.00 0.00 H new ATOM 0 HB3 MET A 66 -12.492 -0.992 0.266 1.00 0.00 H new ATOM 0 HG2 MET A 66 -10.032 -1.311 -1.457 1.00 0.00 H new ATOM 0 HG3 MET A 66 -9.886 -0.864 0.231 1.00 0.00 H new ATOM 0 HE1 MET A 66 -9.551 -4.092 1.837 1.00 0.00 H new ATOM 0 HE2 MET A 66 -9.077 -2.394 1.593 1.00 0.00 H new ATOM 0 HE3 MET A 66 -10.641 -2.782 2.348 1.00 0.00 H new ATOM 1200 N VAL A 82 -6.785 -6.731 -3.416 1.00 0.00 N ATOM 1201 CA VAL A 82 -6.037 -7.381 -2.346 1.00 0.00 C ATOM 1202 C VAL A 82 -5.061 -8.408 -2.911 1.00 0.00 C ATOM 1203 O VAL A 82 -4.029 -8.697 -2.307 1.00 0.00 O ATOM 1204 CB VAL A 82 -6.973 -8.083 -1.342 1.00 0.00 C ATOM 1205 CG1 VAL A 82 -6.193 -8.559 -0.127 1.00 0.00 C ATOM 1206 CG2 VAL A 82 -8.108 -7.161 -0.925 1.00 0.00 C ATOM 0 HA VAL A 82 -5.486 -6.597 -1.826 1.00 0.00 H new ATOM 0 HB VAL A 82 -7.408 -8.954 -1.833 1.00 0.00 H new ATOM 0 HG11 VAL A 82 -6.871 -9.052 0.570 1.00 0.00 H new ATOM 0 HG12 VAL A 82 -5.422 -9.262 -0.442 1.00 0.00 H new ATOM 0 HG13 VAL A 82 -5.726 -7.705 0.363 1.00 0.00 H new ATOM 0 HG21 VAL A 82 -8.755 -7.678 -0.217 1.00 0.00 H new ATOM 0 HG22 VAL A 82 -7.697 -6.267 -0.456 1.00 0.00 H new ATOM 0 HG23 VAL A 82 -8.687 -6.876 -1.804 1.00 0.00 H new ATOM 1216 N GLY A 83 -5.393 -8.952 -4.078 1.00 0.00 N ATOM 1217 CA GLY A 83 -4.536 -9.940 -4.706 1.00 0.00 C ATOM 1218 C GLY A 83 -3.235 -9.341 -5.201 1.00 0.00 C ATOM 1219 O GLY A 83 -2.181 -9.972 -5.114 1.00 0.00 O ATOM 0 H GLY A 83 -6.240 -8.726 -4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 83 -4.319 -10.735 -3.993 1.00 0.00 H new ATOM 0 HA3 GLY A 83 -5.065 -10.397 -5.543 1.00 0.00 H new ATOM 1223 N ALA A 84 -3.307 -8.120 -5.720 1.00 0.00 N ATOM 1224 CA ALA A 84 -2.121 -7.433 -6.218 1.00 0.00 C ATOM 1225 C ALA A 84 -1.143 -7.145 -5.083 1.00 0.00 C ATOM 1226 O ALA A 84 0.040 -7.473 -5.171 1.00 0.00 O ATOM 1227 CB ALA A 84 -2.512 -6.145 -6.924 1.00 0.00 C ATOM 0 H ALA A 84 -4.172 -7.587 -5.807 1.00 0.00 H new ATOM 0 HA ALA A 84 -1.625 -8.086 -6.936 1.00 0.00 H new ATOM 0 HB1 ALA A 84 -1.616 -5.644 -7.290 1.00 0.00 H new ATOM 0 HB2 ALA A 84 -3.168 -6.375 -7.764 1.00 0.00 H new ATOM 0 HB3 ALA A 84 -3.034 -5.491 -6.225 1.00 0.00 H new ATOM 1233 N LEU A 85 -1.649 -6.536 -4.015 1.00 0.00 N ATOM 1234 CA LEU A 85 -0.826 -6.214 -2.855 1.00 0.00 C ATOM 1235 C LEU A 85 -0.222 -7.479 -2.254 1.00 0.00 C ATOM 1236 O LEU A 85 0.953 -7.504 -1.889 1.00 0.00 O ATOM 1237 CB LEU A 85 -1.660 -5.483 -1.801 1.00 0.00 C ATOM 1238 CG LEU A 85 -0.948 -5.229 -0.470 1.00 0.00 C ATOM 1239 CD1 LEU A 85 0.372 -4.510 -0.698 1.00 0.00 C ATOM 1240 CD2 LEU A 85 -1.840 -4.426 0.463 1.00 0.00 C ATOM 0 H LEU A 85 -2.626 -6.256 -3.929 1.00 0.00 H new ATOM 0 HA LEU A 85 -0.015 -5.563 -3.182 1.00 0.00 H new ATOM 0 HB2 LEU A 85 -1.979 -4.526 -2.213 1.00 0.00 H new ATOM 0 HB3 LEU A 85 -2.562 -6.063 -1.608 1.00 0.00 H new ATOM 0 HG LEU A 85 -0.736 -6.191 -0.003 1.00 0.00 H new ATOM 0 HD11 LEU A 85 0.863 -4.338 0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 85 1.015 -5.122 -1.331 1.00 0.00 H new ATOM 0 HD13 LEU A 85 0.186 -3.554 -1.187 1.00 0.00 H new ATOM 0 HD21 LEU A 85 -1.320 -4.254 1.405 1.00 0.00 H new ATOM 0 HD22 LEU A 85 -2.081 -3.469 0.001 1.00 0.00 H new ATOM 0 HD23 LEU A 85 -2.760 -4.979 0.653 1.00 0.00 H new ATOM 1252 N MET A 86 -1.031 -8.531 -2.163 1.00 0.00 N ATOM 1253 CA MET A 86 -0.566 -9.803 -1.622 1.00 0.00 C ATOM 1254 C MET A 86 0.696 -10.255 -2.345 1.00 0.00 C ATOM 1255 O MET A 86 1.617 -10.794 -1.732 1.00 0.00 O ATOM 1256 CB MET A 86 -1.656 -10.868 -1.753 1.00 0.00 C ATOM 1257 CG MET A 86 -2.537 -10.989 -0.521 1.00 0.00 C ATOM 1258 SD MET A 86 -2.992 -12.695 -0.158 1.00 0.00 S ATOM 1259 CE MET A 86 -4.300 -12.958 -1.352 1.00 0.00 C ATOM 0 H MET A 86 -2.008 -8.527 -2.456 1.00 0.00 H new ATOM 0 HA MET A 86 -0.336 -9.666 -0.565 1.00 0.00 H new ATOM 0 HB2 MET A 86 -2.281 -10.633 -2.615 1.00 0.00 H new ATOM 0 HB3 MET A 86 -1.188 -11.832 -1.952 1.00 0.00 H new ATOM 0 HG2 MET A 86 -2.015 -10.566 0.337 1.00 0.00 H new ATOM 0 HG3 MET A 86 -3.442 -10.399 -0.667 1.00 0.00 H new ATOM 0 HE1 MET A 86 -4.685 -13.973 -1.252 1.00 0.00 H new ATOM 0 HE2 MET A 86 -5.105 -12.245 -1.173 1.00 0.00 H new ATOM 0 HE3 MET A 86 -3.907 -12.817 -2.359 1.00 0.00 H new ATOM 1269 N HIS A 87 0.734 -10.013 -3.651 1.00 0.00 N ATOM 1270 CA HIS A 87 1.895 -10.358 -4.459 1.00 0.00 C ATOM 1271 C HIS A 87 3.070 -9.461 -4.101 1.00 0.00 C ATOM 1272 O HIS A 87 4.189 -9.933 -3.894 1.00 0.00 O ATOM 1273 CB HIS A 87 1.563 -10.211 -5.944 1.00 0.00 C ATOM 1274 CG HIS A 87 2.158 -11.282 -6.803 1.00 0.00 C ATOM 1275 ND1 HIS A 87 1.657 -11.617 -8.044 1.00 0.00 N ATOM 1276 CD2 HIS A 87 3.222 -12.095 -6.598 1.00 0.00 C ATOM 1277 CE1 HIS A 87 2.385 -12.590 -8.563 1.00 0.00 C ATOM 1278 NE2 HIS A 87 3.340 -12.897 -7.706 1.00 0.00 N ATOM 0 H HIS A 87 -0.028 -9.579 -4.172 1.00 0.00 H new ATOM 0 HA HIS A 87 2.167 -11.394 -4.256 1.00 0.00 H new ATOM 0 HB2 HIS A 87 0.480 -10.219 -6.067 1.00 0.00 H new ATOM 0 HB3 HIS A 87 1.917 -9.240 -6.292 1.00 0.00 H new ATOM 0 HD2 HIS A 87 3.859 -12.110 -5.726 1.00 0.00 H new ATOM 0 HE1 HIS A 87 2.225 -13.055 -9.525 1.00 0.00 H new ATOM 0 HE2 HIS A 87 4.051 -13.615 -7.844 1.00 0.00 H new ATOM 1287 N VAL A 88 2.801 -8.163 -4.018 1.00 0.00 N ATOM 1288 CA VAL A 88 3.824 -7.192 -3.661 1.00 0.00 C ATOM 1289 C VAL A 88 4.528 -7.603 -2.374 1.00 0.00 C ATOM 1290 O VAL A 88 5.746 -7.477 -2.252 1.00 0.00 O ATOM 1291 CB VAL A 88 3.219 -5.786 -3.483 1.00 0.00 C ATOM 1292 CG1 VAL A 88 4.287 -4.785 -3.072 1.00 0.00 C ATOM 1293 CG2 VAL A 88 2.522 -5.341 -4.759 1.00 0.00 C ATOM 0 H VAL A 88 1.881 -7.760 -4.194 1.00 0.00 H new ATOM 0 HA VAL A 88 4.547 -7.164 -4.476 1.00 0.00 H new ATOM 0 HB VAL A 88 2.477 -5.831 -2.686 1.00 0.00 H new ATOM 0 HG11 VAL A 88 3.836 -3.800 -2.953 1.00 0.00 H new ATOM 0 HG12 VAL A 88 4.734 -5.097 -2.128 1.00 0.00 H new ATOM 0 HG13 VAL A 88 5.058 -4.740 -3.841 1.00 0.00 H new ATOM 0 HG21 VAL A 88 2.101 -4.346 -4.615 1.00 0.00 H new ATOM 0 HG22 VAL A 88 3.242 -5.316 -5.577 1.00 0.00 H new ATOM 0 HG23 VAL A 88 1.723 -6.042 -5.001 1.00 0.00 H new ATOM 1303 N MET A 89 3.749 -8.090 -1.414 1.00 0.00 N ATOM 1304 CA MET A 89 4.301 -8.534 -0.139 1.00 0.00 C ATOM 1305 C MET A 89 5.229 -9.723 -0.349 1.00 0.00 C ATOM 1306 O MET A 89 6.270 -9.836 0.299 1.00 0.00 O ATOM 1307 CB MET A 89 3.176 -8.912 0.827 1.00 0.00 C ATOM 1308 CG MET A 89 2.225 -7.766 1.131 1.00 0.00 C ATOM 1309 SD MET A 89 3.083 -6.271 1.660 1.00 0.00 S ATOM 1310 CE MET A 89 3.934 -6.867 3.119 1.00 0.00 C ATOM 0 H MET A 89 2.737 -8.187 -1.494 1.00 0.00 H new ATOM 0 HA MET A 89 4.873 -7.713 0.293 1.00 0.00 H new ATOM 0 HB2 MET A 89 2.609 -9.741 0.404 1.00 0.00 H new ATOM 0 HB3 MET A 89 3.613 -9.267 1.760 1.00 0.00 H new ATOM 0 HG2 MET A 89 1.633 -7.545 0.243 1.00 0.00 H new ATOM 0 HG3 MET A 89 1.528 -8.075 1.910 1.00 0.00 H new ATOM 0 HE1 MET A 89 3.912 -6.099 3.892 1.00 0.00 H new ATOM 0 HE2 MET A 89 3.440 -7.767 3.486 1.00 0.00 H new ATOM 0 HE3 MET A 89 4.969 -7.098 2.867 1.00 0.00 H new