USER MOD reduce.3.24.130724 H: found=0, std=0, add=325, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 326 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 13 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -2.87! C(o=-2.9!,f=-11!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot -48:sc= 0.111 USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 MET CE :methyl -98:sc= -0.0487 (180deg=-0.327) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0.078 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -153:sc= -0.0142 (180deg=-0.338) USER MOD Single : A 44 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 THR OG1 : rot -63:sc= 1.04 USER MOD Single : A 47 SER OG : rot 180:sc= 0 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 SER OG : rot 73:sc= 0.0207 USER MOD ----------------------------------------------------------------- ATOM 105 N ALA A 9 11.929 0.826 2.168 1.00 0.00 N ATOM 106 CA ALA A 9 12.441 1.716 1.083 1.00 0.00 C ATOM 107 C ALA A 9 12.585 0.925 -0.224 1.00 0.00 C ATOM 108 O ALA A 9 11.720 0.955 -1.082 1.00 0.00 O ATOM 109 CB ALA A 9 13.806 2.276 1.489 1.00 0.00 C ATOM 0 HA ALA A 9 11.736 2.533 0.930 1.00 0.00 H new ATOM 0 HB1 ALA A 9 14.182 2.926 0.699 1.00 0.00 H new ATOM 0 HB2 ALA A 9 13.705 2.847 2.412 1.00 0.00 H new ATOM 0 HB3 ALA A 9 14.504 1.454 1.646 1.00 0.00 H new ATOM 115 N ALA A 10 13.675 0.226 -0.389 1.00 0.00 N ATOM 116 CA ALA A 10 13.873 -0.551 -1.641 1.00 0.00 C ATOM 117 C ALA A 10 12.642 -1.410 -1.918 1.00 0.00 C ATOM 118 O ALA A 10 12.308 -1.671 -3.045 1.00 0.00 O ATOM 119 CB ALA A 10 15.097 -1.454 -1.502 1.00 0.00 C ATOM 0 H ALA A 10 14.434 0.161 0.289 1.00 0.00 H new ATOM 0 HA ALA A 10 14.025 0.143 -2.467 1.00 0.00 H new ATOM 0 HB1 ALA A 10 15.237 -2.021 -2.422 1.00 0.00 H new ATOM 0 HB2 ALA A 10 15.980 -0.843 -1.314 1.00 0.00 H new ATOM 0 HB3 ALA A 10 14.948 -2.143 -0.671 1.00 0.00 H new ATOM 125 N PHE A 11 11.961 -1.854 -0.904 1.00 0.00 N ATOM 126 CA PHE A 11 10.761 -2.693 -1.150 1.00 0.00 C ATOM 127 C PHE A 11 9.918 -2.043 -2.246 1.00 0.00 C ATOM 128 O PHE A 11 9.594 -2.659 -3.245 1.00 0.00 O ATOM 129 CB PHE A 11 9.937 -2.815 0.131 1.00 0.00 C ATOM 130 CG PHE A 11 9.418 -4.224 0.243 1.00 0.00 C ATOM 131 CD1 PHE A 11 10.318 -5.294 0.316 1.00 0.00 C ATOM 132 CD2 PHE A 11 8.040 -4.465 0.264 1.00 0.00 C ATOM 133 CE1 PHE A 11 9.840 -6.604 0.411 1.00 0.00 C ATOM 134 CE2 PHE A 11 7.561 -5.777 0.361 1.00 0.00 C ATOM 135 CZ PHE A 11 8.461 -6.847 0.434 1.00 0.00 C ATOM 0 H PHE A 11 12.180 -1.675 0.076 1.00 0.00 H new ATOM 0 HA PHE A 11 11.071 -3.690 -1.464 1.00 0.00 H new ATOM 0 HB2 PHE A 11 10.549 -2.569 0.998 1.00 0.00 H new ATOM 0 HB3 PHE A 11 9.108 -2.108 0.115 1.00 0.00 H new ATOM 0 HD1 PHE A 11 11.382 -5.107 0.299 1.00 0.00 H new ATOM 0 HD2 PHE A 11 7.346 -3.639 0.205 1.00 0.00 H new ATOM 0 HE1 PHE A 11 10.534 -7.429 0.467 1.00 0.00 H new ATOM 0 HE2 PHE A 11 6.497 -5.964 0.380 1.00 0.00 H new ATOM 0 HZ PHE A 11 8.092 -7.859 0.508 1.00 0.00 H new ATOM 145 N ASP A 12 9.571 -0.799 -2.076 1.00 0.00 N ATOM 146 CA ASP A 12 8.759 -0.108 -3.113 1.00 0.00 C ATOM 147 C ASP A 12 9.601 0.065 -4.385 1.00 0.00 C ATOM 148 O ASP A 12 9.116 -0.098 -5.487 1.00 0.00 O ATOM 149 CB ASP A 12 8.322 1.264 -2.591 1.00 0.00 C ATOM 150 CG ASP A 12 9.518 2.219 -2.589 1.00 0.00 C ATOM 151 OD1 ASP A 12 9.910 2.649 -3.662 1.00 0.00 O ATOM 152 OD2 ASP A 12 10.020 2.504 -1.515 1.00 0.00 O ATOM 0 H ASP A 12 9.815 -0.231 -1.264 1.00 0.00 H new ATOM 0 HA ASP A 12 7.875 -0.703 -3.342 1.00 0.00 H new ATOM 0 HB2 ASP A 12 7.525 1.665 -3.217 1.00 0.00 H new ATOM 0 HB3 ASP A 12 7.918 1.169 -1.583 1.00 0.00 H new ATOM 157 N SER A 13 10.862 0.393 -4.240 1.00 0.00 N ATOM 158 CA SER A 13 11.731 0.572 -5.446 1.00 0.00 C ATOM 159 C SER A 13 11.858 -0.766 -6.188 1.00 0.00 C ATOM 160 O SER A 13 11.243 -0.977 -7.220 1.00 0.00 O ATOM 161 CB SER A 13 13.117 1.046 -5.009 1.00 0.00 C ATOM 162 OG SER A 13 13.321 2.382 -5.459 1.00 0.00 O ATOM 0 H SER A 13 11.325 0.544 -3.344 1.00 0.00 H new ATOM 0 HA SER A 13 11.285 1.314 -6.109 1.00 0.00 H new ATOM 0 HB2 SER A 13 13.205 0.998 -3.924 1.00 0.00 H new ATOM 0 HB3 SER A 13 13.885 0.390 -5.420 1.00 0.00 H new ATOM 0 HG SER A 13 14.208 2.690 -5.179 1.00 0.00 H new ATOM 168 N LEU A 14 12.655 -1.671 -5.667 1.00 0.00 N ATOM 169 CA LEU A 14 12.830 -3.000 -6.329 1.00 0.00 C ATOM 170 C LEU A 14 11.486 -3.478 -6.886 1.00 0.00 C ATOM 171 O LEU A 14 11.427 -4.135 -7.906 1.00 0.00 O ATOM 172 CB LEU A 14 13.339 -4.013 -5.300 1.00 0.00 C ATOM 173 CG LEU A 14 12.263 -4.247 -4.237 1.00 0.00 C ATOM 174 CD1 LEU A 14 11.372 -5.416 -4.659 1.00 0.00 C ATOM 175 CD2 LEU A 14 12.929 -4.573 -2.898 1.00 0.00 C ATOM 0 H LEU A 14 13.192 -1.543 -4.809 1.00 0.00 H new ATOM 0 HA LEU A 14 13.548 -2.908 -7.144 1.00 0.00 H new ATOM 0 HB2 LEU A 14 13.589 -4.953 -5.792 1.00 0.00 H new ATOM 0 HB3 LEU A 14 14.252 -3.645 -4.833 1.00 0.00 H new ATOM 0 HG LEU A 14 11.657 -3.347 -4.133 1.00 0.00 H new ATOM 0 HD11 LEU A 14 10.606 -5.582 -3.901 1.00 0.00 H new ATOM 0 HD12 LEU A 14 10.896 -5.185 -5.612 1.00 0.00 H new ATOM 0 HD13 LEU A 14 11.978 -6.316 -4.765 1.00 0.00 H new ATOM 0 HD21 LEU A 14 12.162 -4.740 -2.141 1.00 0.00 H new ATOM 0 HD22 LEU A 14 13.536 -5.472 -3.003 1.00 0.00 H new ATOM 0 HD23 LEU A 14 13.563 -3.740 -2.595 1.00 0.00 H new ATOM 187 N GLN A 15 10.404 -3.142 -6.233 1.00 0.00 N ATOM 188 CA GLN A 15 9.077 -3.567 -6.738 1.00 0.00 C ATOM 189 C GLN A 15 8.881 -2.993 -8.134 1.00 0.00 C ATOM 190 O GLN A 15 8.712 -3.717 -9.092 1.00 0.00 O ATOM 191 CB GLN A 15 7.981 -3.040 -5.811 1.00 0.00 C ATOM 192 CG GLN A 15 7.245 -4.218 -5.171 1.00 0.00 C ATOM 193 CD GLN A 15 6.019 -4.576 -6.016 1.00 0.00 C ATOM 194 OE1 GLN A 15 5.931 -4.200 -7.168 1.00 0.00 O ATOM 195 NE2 GLN A 15 5.063 -5.293 -5.489 1.00 0.00 N ATOM 0 H GLN A 15 10.388 -2.592 -5.374 1.00 0.00 H new ATOM 0 HA GLN A 15 9.023 -4.655 -6.770 1.00 0.00 H new ATOM 0 HB2 GLN A 15 8.417 -2.407 -5.038 1.00 0.00 H new ATOM 0 HB3 GLN A 15 7.281 -2.422 -6.373 1.00 0.00 H new ATOM 0 HG2 GLN A 15 7.911 -5.078 -5.095 1.00 0.00 H new ATOM 0 HG3 GLN A 15 6.938 -3.961 -4.157 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.136 -5.609 -4.522 1.00 0.00 H new ATOM 0 HE22 GLN A 15 4.243 -5.537 -6.044 1.00 0.00 H new ATOM 204 N ALA A 16 8.912 -1.689 -8.258 1.00 0.00 N ATOM 205 CA ALA A 16 8.731 -1.056 -9.595 1.00 0.00 C ATOM 206 C ALA A 16 9.754 -1.598 -10.575 1.00 0.00 C ATOM 207 O ALA A 16 9.619 -1.460 -11.774 1.00 0.00 O ATOM 208 CB ALA A 16 8.889 0.460 -9.470 1.00 0.00 C ATOM 0 H ALA A 16 9.055 -1.037 -7.487 1.00 0.00 H new ATOM 0 HA ALA A 16 7.732 -1.288 -9.965 1.00 0.00 H new ATOM 0 HB1 ALA A 16 8.756 0.922 -10.449 1.00 0.00 H new ATOM 0 HB2 ALA A 16 8.139 0.848 -8.781 1.00 0.00 H new ATOM 0 HB3 ALA A 16 9.884 0.692 -9.091 1.00 0.00 H new ATOM 214 N SER A 17 10.760 -2.216 -10.081 1.00 0.00 N ATOM 215 CA SER A 17 11.809 -2.794 -10.978 1.00 0.00 C ATOM 216 C SER A 17 11.339 -4.154 -11.531 1.00 0.00 C ATOM 217 O SER A 17 12.120 -5.074 -11.676 1.00 0.00 O ATOM 218 CB SER A 17 13.103 -2.992 -10.187 1.00 0.00 C ATOM 219 OG SER A 17 14.218 -2.786 -11.047 1.00 0.00 O ATOM 0 H SER A 17 10.920 -2.357 -9.084 1.00 0.00 H new ATOM 0 HA SER A 17 11.984 -2.109 -11.808 1.00 0.00 H new ATOM 0 HB2 SER A 17 13.141 -2.295 -9.350 1.00 0.00 H new ATOM 0 HB3 SER A 17 13.135 -3.997 -9.766 1.00 0.00 H new ATOM 0 HG SER A 17 15.048 -2.911 -10.542 1.00 0.00 H new ATOM 225 N ALA A 18 10.071 -4.293 -11.831 1.00 0.00 N ATOM 226 CA ALA A 18 9.567 -5.591 -12.358 1.00 0.00 C ATOM 227 C ALA A 18 10.148 -6.717 -11.522 1.00 0.00 C ATOM 228 O ALA A 18 10.910 -7.534 -12.000 1.00 0.00 O ATOM 229 CB ALA A 18 9.993 -5.763 -13.815 1.00 0.00 C ATOM 0 H ALA A 18 9.367 -3.562 -11.732 1.00 0.00 H new ATOM 0 HA ALA A 18 8.478 -5.610 -12.305 1.00 0.00 H new ATOM 0 HB1 ALA A 18 9.620 -6.715 -14.193 1.00 0.00 H new ATOM 0 HB2 ALA A 18 9.582 -4.949 -14.413 1.00 0.00 H new ATOM 0 HB3 ALA A 18 11.081 -5.748 -13.880 1.00 0.00 H new ATOM 235 N THR A 19 9.801 -6.762 -10.273 1.00 0.00 N ATOM 236 CA THR A 19 10.341 -7.835 -9.391 1.00 0.00 C ATOM 237 C THR A 19 9.233 -8.834 -9.062 1.00 0.00 C ATOM 238 O THR A 19 9.384 -9.682 -8.205 1.00 0.00 O ATOM 239 CB THR A 19 10.872 -7.206 -8.093 1.00 0.00 C ATOM 240 OG1 THR A 19 11.758 -8.117 -7.456 1.00 0.00 O ATOM 241 CG2 THR A 19 9.702 -6.882 -7.153 1.00 0.00 C ATOM 0 H THR A 19 9.167 -6.104 -9.820 1.00 0.00 H new ATOM 0 HA THR A 19 11.152 -8.354 -9.902 1.00 0.00 H new ATOM 0 HB THR A 19 11.404 -6.285 -8.330 1.00 0.00 H new ATOM 0 HG1 THR A 19 11.344 -9.005 -7.420 1.00 0.00 H new ATOM 0 HG21 THR A 19 10.085 -6.437 -6.235 1.00 0.00 H new ATOM 0 HG22 THR A 19 9.026 -6.181 -7.642 1.00 0.00 H new ATOM 0 HG23 THR A 19 9.163 -7.799 -6.914 1.00 0.00 H new ATOM 249 N GLU A 20 8.118 -8.738 -9.725 1.00 0.00 N ATOM 250 CA GLU A 20 7.009 -9.677 -9.431 1.00 0.00 C ATOM 251 C GLU A 20 6.006 -9.657 -10.555 1.00 0.00 C ATOM 252 O GLU A 20 5.685 -10.665 -11.150 1.00 0.00 O ATOM 253 CB GLU A 20 6.330 -9.246 -8.134 1.00 0.00 C ATOM 254 CG GLU A 20 5.581 -10.426 -7.540 1.00 0.00 C ATOM 255 CD GLU A 20 6.586 -11.458 -7.021 1.00 0.00 C ATOM 256 OE1 GLU A 20 7.097 -11.262 -5.931 1.00 0.00 O ATOM 257 OE2 GLU A 20 6.828 -12.425 -7.725 1.00 0.00 O ATOM 0 H GLU A 20 7.928 -8.052 -10.455 1.00 0.00 H new ATOM 0 HA GLU A 20 7.404 -10.688 -9.328 1.00 0.00 H new ATOM 0 HB2 GLU A 20 7.073 -8.879 -7.426 1.00 0.00 H new ATOM 0 HB3 GLU A 20 5.641 -8.424 -8.327 1.00 0.00 H new ATOM 0 HG2 GLU A 20 4.936 -10.090 -6.728 1.00 0.00 H new ATOM 0 HG3 GLU A 20 4.936 -10.878 -8.293 1.00 0.00 H new ATOM 264 N TYR A 21 5.527 -8.526 -10.838 1.00 0.00 N ATOM 265 CA TYR A 21 4.526 -8.367 -11.930 1.00 0.00 C ATOM 266 C TYR A 21 4.036 -6.926 -11.947 1.00 0.00 C ATOM 267 O TYR A 21 3.754 -6.373 -12.991 1.00 0.00 O ATOM 268 CB TYR A 21 3.334 -9.307 -11.701 1.00 0.00 C ATOM 269 CG TYR A 21 2.630 -8.932 -10.421 1.00 0.00 C ATOM 270 CD1 TYR A 21 1.797 -7.806 -10.380 1.00 0.00 C ATOM 271 CD2 TYR A 21 2.811 -9.709 -9.274 1.00 0.00 C ATOM 272 CE1 TYR A 21 1.148 -7.459 -9.190 1.00 0.00 C ATOM 273 CE2 TYR A 21 2.163 -9.363 -8.085 1.00 0.00 C ATOM 274 CZ TYR A 21 1.332 -8.238 -8.041 1.00 0.00 C ATOM 275 OH TYR A 21 0.692 -7.898 -6.867 1.00 0.00 O ATOM 0 H TYR A 21 5.777 -7.660 -10.360 1.00 0.00 H new ATOM 0 HA TYR A 21 4.993 -8.616 -12.883 1.00 0.00 H new ATOM 0 HB2 TYR A 21 2.642 -9.243 -12.540 1.00 0.00 H new ATOM 0 HB3 TYR A 21 3.678 -10.340 -11.649 1.00 0.00 H new ATOM 0 HD1 TYR A 21 1.656 -7.206 -11.267 1.00 0.00 H new ATOM 0 HD2 TYR A 21 3.452 -10.578 -9.306 1.00 0.00 H new ATOM 0 HE1 TYR A 21 0.506 -6.591 -9.158 1.00 0.00 H new ATOM 0 HE2 TYR A 21 2.304 -9.965 -7.199 1.00 0.00 H new ATOM 0 HH TYR A 21 0.927 -8.543 -6.168 1.00 0.00 H new ATOM 285 N ILE A 22 3.933 -6.302 -10.802 1.00 0.00 N ATOM 286 CA ILE A 22 3.464 -4.897 -10.786 1.00 0.00 C ATOM 287 C ILE A 22 4.653 -3.977 -10.857 1.00 0.00 C ATOM 288 O ILE A 22 4.512 -2.779 -10.918 1.00 0.00 O ATOM 289 CB ILE A 22 2.639 -4.616 -9.520 1.00 0.00 C ATOM 290 CG1 ILE A 22 2.577 -3.120 -9.225 1.00 0.00 C ATOM 291 CG2 ILE A 22 3.280 -5.283 -8.358 1.00 0.00 C ATOM 292 CD1 ILE A 22 1.258 -2.810 -8.515 1.00 0.00 C ATOM 0 H ILE A 22 4.152 -6.704 -9.891 1.00 0.00 H new ATOM 0 HA ILE A 22 2.822 -4.723 -11.649 1.00 0.00 H new ATOM 0 HB ILE A 22 1.630 -4.995 -9.685 1.00 0.00 H new ATOM 0 HG12 ILE A 22 3.420 -2.823 -8.601 1.00 0.00 H new ATOM 0 HG13 ILE A 22 2.650 -2.550 -10.151 1.00 0.00 H new ATOM 0 HG21 ILE A 22 2.697 -5.086 -7.458 1.00 0.00 H new ATOM 0 HG22 ILE A 22 3.323 -6.358 -8.534 1.00 0.00 H new ATOM 0 HG23 ILE A 22 4.291 -4.896 -8.228 1.00 0.00 H new ATOM 0 HD11 ILE A 22 1.203 -1.743 -8.299 1.00 0.00 H new ATOM 0 HD12 ILE A 22 0.424 -3.094 -9.157 1.00 0.00 H new ATOM 0 HD13 ILE A 22 1.206 -3.372 -7.582 1.00 0.00 H new ATOM 304 N GLY A 23 5.831 -4.509 -10.890 1.00 0.00 N ATOM 305 CA GLY A 23 6.998 -3.623 -11.006 1.00 0.00 C ATOM 306 C GLY A 23 6.781 -2.738 -12.239 1.00 0.00 C ATOM 307 O GLY A 23 7.379 -1.690 -12.382 1.00 0.00 O ATOM 0 H GLY A 23 6.033 -5.508 -10.842 1.00 0.00 H new ATOM 0 HA2 GLY A 23 7.107 -3.012 -10.110 1.00 0.00 H new ATOM 0 HA3 GLY A 23 7.914 -4.206 -11.108 1.00 0.00 H new ATOM 311 N TYR A 24 5.902 -3.166 -13.132 1.00 0.00 N ATOM 312 CA TYR A 24 5.608 -2.377 -14.354 1.00 0.00 C ATOM 313 C TYR A 24 5.588 -0.867 -14.006 1.00 0.00 C ATOM 314 O TYR A 24 5.918 -0.057 -14.848 1.00 0.00 O ATOM 315 CB TYR A 24 4.283 -2.984 -15.042 1.00 0.00 C ATOM 316 CG TYR A 24 3.027 -2.150 -14.894 1.00 0.00 C ATOM 317 CD1 TYR A 24 3.061 -0.778 -15.007 1.00 0.00 C ATOM 318 CD2 TYR A 24 1.805 -2.799 -14.629 1.00 0.00 C ATOM 319 CE1 TYR A 24 1.931 -0.045 -14.855 1.00 0.00 C ATOM 320 CE2 TYR A 24 0.644 -2.054 -14.473 1.00 0.00 C ATOM 321 CZ TYR A 24 0.703 -0.666 -14.584 1.00 0.00 C ATOM 322 OH TYR A 24 -0.440 0.092 -14.432 1.00 0.00 O ATOM 0 H TYR A 24 5.379 -4.038 -13.051 1.00 0.00 H new ATOM 0 HA TYR A 24 6.386 -2.458 -15.113 1.00 0.00 H new ATOM 0 HB2 TYR A 24 4.480 -3.126 -16.105 1.00 0.00 H new ATOM 0 HB3 TYR A 24 4.095 -3.970 -14.618 1.00 0.00 H new ATOM 0 HD1 TYR A 24 3.996 -0.282 -15.219 1.00 0.00 H new ATOM 0 HD2 TYR A 24 1.771 -3.875 -14.547 1.00 0.00 H new ATOM 0 HE1 TYR A 24 1.977 1.030 -14.944 1.00 0.00 H new ATOM 0 HE2 TYR A 24 -0.296 -2.545 -14.268 1.00 0.00 H new ATOM 0 HH TYR A 24 -1.202 -0.497 -14.250 1.00 0.00 H new ATOM 332 N ALA A 25 5.266 -0.489 -12.753 1.00 0.00 N ATOM 333 CA ALA A 25 5.283 1.003 -12.337 1.00 0.00 C ATOM 334 C ALA A 25 3.988 1.384 -11.598 1.00 0.00 C ATOM 335 O ALA A 25 3.332 2.348 -11.939 1.00 0.00 O ATOM 336 CB ALA A 25 5.417 1.916 -13.559 1.00 0.00 C ATOM 0 H ALA A 25 4.996 -1.135 -12.011 1.00 0.00 H new ATOM 0 HA ALA A 25 6.142 1.137 -11.679 1.00 0.00 H new ATOM 0 HB1 ALA A 25 5.426 2.957 -13.236 1.00 0.00 H new ATOM 0 HB2 ALA A 25 6.346 1.690 -14.082 1.00 0.00 H new ATOM 0 HB3 ALA A 25 4.574 1.752 -14.230 1.00 0.00 H new ATOM 342 N TRP A 26 3.609 0.628 -10.614 1.00 0.00 N ATOM 343 CA TRP A 26 2.354 0.929 -9.876 1.00 0.00 C ATOM 344 C TRP A 26 2.349 0.204 -8.570 1.00 0.00 C ATOM 345 O TRP A 26 1.312 -0.041 -7.989 1.00 0.00 O ATOM 346 CB TRP A 26 1.166 0.444 -10.672 1.00 0.00 C ATOM 347 CG TRP A 26 1.415 -0.946 -11.223 1.00 0.00 C ATOM 348 CD1 TRP A 26 2.496 -1.312 -11.919 1.00 0.00 C ATOM 349 CD2 TRP A 26 0.573 -2.139 -11.154 1.00 0.00 C ATOM 350 NE1 TRP A 26 2.399 -2.627 -12.257 1.00 0.00 N ATOM 351 CE2 TRP A 26 1.221 -3.176 -11.844 1.00 0.00 C ATOM 352 CE3 TRP A 26 -0.665 -2.413 -10.578 1.00 0.00 C ATOM 353 CZ2 TRP A 26 0.669 -4.436 -11.972 1.00 0.00 C ATOM 354 CZ3 TRP A 26 -1.242 -3.695 -10.698 1.00 0.00 C ATOM 355 CH2 TRP A 26 -0.573 -4.704 -11.405 1.00 0.00 C ATOM 0 H TRP A 26 4.117 -0.193 -10.285 1.00 0.00 H new ATOM 0 HA TRP A 26 2.296 2.006 -9.717 1.00 0.00 H new ATOM 0 HB2 TRP A 26 0.278 0.435 -10.039 1.00 0.00 H new ATOM 0 HB3 TRP A 26 0.966 1.134 -11.492 1.00 0.00 H new ATOM 0 HD1 TRP A 26 3.321 -0.663 -12.174 1.00 0.00 H new ATOM 0 HE1 TRP A 26 3.122 -3.141 -12.760 1.00 0.00 H new ATOM 0 HE3 TRP A 26 -1.187 -1.639 -10.036 1.00 0.00 H new ATOM 0 HZ2 TRP A 26 1.199 -5.209 -12.509 1.00 0.00 H new ATOM 0 HZ3 TRP A 26 -2.201 -3.899 -10.244 1.00 0.00 H new ATOM 0 HH2 TRP A 26 -1.019 -5.682 -11.509 1.00 0.00 H new ATOM 366 N ALA A 27 3.467 -0.155 -8.098 1.00 0.00 N ATOM 367 CA ALA A 27 3.498 -0.882 -6.839 1.00 0.00 C ATOM 368 C ALA A 27 2.950 0.031 -5.747 1.00 0.00 C ATOM 369 O ALA A 27 2.173 -0.374 -4.898 1.00 0.00 O ATOM 370 CB ALA A 27 4.934 -1.294 -6.507 1.00 0.00 C ATOM 0 H ALA A 27 4.374 0.022 -8.529 1.00 0.00 H new ATOM 0 HA ALA A 27 2.891 -1.784 -6.912 1.00 0.00 H new ATOM 0 HB1 ALA A 27 4.947 -1.838 -5.562 1.00 0.00 H new ATOM 0 HB2 ALA A 27 5.321 -1.934 -7.300 1.00 0.00 H new ATOM 0 HB3 ALA A 27 5.557 -0.404 -6.422 1.00 0.00 H new ATOM 376 N MET A 28 3.349 1.267 -5.773 1.00 0.00 N ATOM 377 CA MET A 28 2.874 2.225 -4.769 1.00 0.00 C ATOM 378 C MET A 28 1.346 2.291 -4.810 1.00 0.00 C ATOM 379 O MET A 28 0.696 2.551 -3.818 1.00 0.00 O ATOM 380 CB MET A 28 3.453 3.609 -5.073 1.00 0.00 C ATOM 381 CG MET A 28 4.938 3.478 -5.415 1.00 0.00 C ATOM 382 SD MET A 28 5.170 3.705 -7.196 1.00 0.00 S ATOM 383 CE MET A 28 4.899 5.493 -7.233 1.00 0.00 C ATOM 0 H MET A 28 3.995 1.651 -6.462 1.00 0.00 H new ATOM 0 HA MET A 28 3.197 1.905 -3.778 1.00 0.00 H new ATOM 0 HB2 MET A 28 2.916 4.064 -5.905 1.00 0.00 H new ATOM 0 HB3 MET A 28 3.324 4.266 -4.213 1.00 0.00 H new ATOM 0 HG2 MET A 28 5.516 4.221 -4.865 1.00 0.00 H new ATOM 0 HG3 MET A 28 5.307 2.498 -5.111 1.00 0.00 H new ATOM 0 HE1 MET A 28 3.871 5.699 -7.531 1.00 0.00 H new ATOM 0 HE2 MET A 28 5.080 5.909 -6.242 1.00 0.00 H new ATOM 0 HE3 MET A 28 5.583 5.950 -7.949 1.00 0.00 H new ATOM 393 N VAL A 29 0.771 2.059 -5.958 1.00 0.00 N ATOM 394 CA VAL A 29 -0.713 2.109 -6.079 1.00 0.00 C ATOM 395 C VAL A 29 -1.345 1.152 -5.068 1.00 0.00 C ATOM 396 O VAL A 29 -2.263 1.507 -4.355 1.00 0.00 O ATOM 397 CB VAL A 29 -1.118 1.695 -7.494 1.00 0.00 C ATOM 398 CG1 VAL A 29 -2.639 1.552 -7.571 1.00 0.00 C ATOM 399 CG2 VAL A 29 -0.655 2.764 -8.486 1.00 0.00 C ATOM 0 H VAL A 29 1.267 1.836 -6.821 1.00 0.00 H new ATOM 0 HA VAL A 29 -1.059 3.123 -5.880 1.00 0.00 H new ATOM 0 HB VAL A 29 -0.653 0.741 -7.741 1.00 0.00 H new ATOM 0 HG11 VAL A 29 -2.926 1.257 -8.580 1.00 0.00 H new ATOM 0 HG12 VAL A 29 -2.969 0.792 -6.863 1.00 0.00 H new ATOM 0 HG13 VAL A 29 -3.107 2.505 -7.325 1.00 0.00 H new ATOM 0 HG21 VAL A 29 -0.942 2.472 -9.496 1.00 0.00 H new ATOM 0 HG22 VAL A 29 -1.121 3.717 -8.238 1.00 0.00 H new ATOM 0 HG23 VAL A 29 0.429 2.865 -8.432 1.00 0.00 H new ATOM 409 N VAL A 30 -0.867 -0.060 -5.001 1.00 0.00 N ATOM 410 CA VAL A 30 -1.448 -1.033 -4.037 1.00 0.00 C ATOM 411 C VAL A 30 -1.117 -0.596 -2.605 1.00 0.00 C ATOM 412 O VAL A 30 -1.894 -0.791 -1.691 1.00 0.00 O ATOM 413 CB VAL A 30 -0.874 -2.434 -4.308 1.00 0.00 C ATOM 414 CG1 VAL A 30 0.521 -2.565 -3.683 1.00 0.00 C ATOM 415 CG2 VAL A 30 -1.805 -3.486 -3.700 1.00 0.00 C ATOM 0 H VAL A 30 -0.101 -0.417 -5.571 1.00 0.00 H new ATOM 0 HA VAL A 30 -2.531 -1.064 -4.158 1.00 0.00 H new ATOM 0 HB VAL A 30 -0.795 -2.586 -5.384 1.00 0.00 H new ATOM 0 HG11 VAL A 30 0.917 -3.561 -3.882 1.00 0.00 H new ATOM 0 HG12 VAL A 30 1.186 -1.818 -4.116 1.00 0.00 H new ATOM 0 HG13 VAL A 30 0.453 -2.410 -2.606 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -1.403 -4.481 -3.889 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -1.883 -3.325 -2.625 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -2.793 -3.402 -4.152 1.00 0.00 H new ATOM 425 N VAL A 31 0.031 -0.005 -2.403 1.00 0.00 N ATOM 426 CA VAL A 31 0.405 0.443 -1.030 1.00 0.00 C ATOM 427 C VAL A 31 -0.669 1.396 -0.490 1.00 0.00 C ATOM 428 O VAL A 31 -1.275 1.153 0.545 1.00 0.00 O ATOM 429 CB VAL A 31 1.749 1.167 -1.081 1.00 0.00 C ATOM 430 CG1 VAL A 31 2.082 1.726 0.304 1.00 0.00 C ATOM 431 CG2 VAL A 31 2.842 0.184 -1.510 1.00 0.00 C ATOM 0 H VAL A 31 0.724 0.186 -3.127 1.00 0.00 H new ATOM 0 HA VAL A 31 0.482 -0.424 -0.374 1.00 0.00 H new ATOM 0 HB VAL A 31 1.693 1.985 -1.799 1.00 0.00 H new ATOM 0 HG11 VAL A 31 3.041 2.242 0.267 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.305 2.426 0.610 1.00 0.00 H new ATOM 0 HG13 VAL A 31 2.138 0.908 1.023 1.00 0.00 H new ATOM 0 HG21 VAL A 31 3.801 0.700 -1.547 1.00 0.00 H new ATOM 0 HG22 VAL A 31 2.897 -0.634 -0.792 1.00 0.00 H new ATOM 0 HG23 VAL A 31 2.606 -0.214 -2.497 1.00 0.00 H new ATOM 441 N ILE A 32 -0.910 2.482 -1.172 1.00 0.00 N ATOM 442 CA ILE A 32 -1.933 3.435 -0.691 1.00 0.00 C ATOM 443 C ILE A 32 -3.271 2.767 -0.644 1.00 0.00 C ATOM 444 O ILE A 32 -3.936 2.819 0.335 1.00 0.00 O ATOM 445 CB ILE A 32 -2.007 4.615 -1.613 1.00 0.00 C ATOM 446 CG1 ILE A 32 -3.162 5.526 -1.185 1.00 0.00 C ATOM 447 CG2 ILE A 32 -2.229 4.145 -3.052 1.00 0.00 C ATOM 448 CD1 ILE A 32 -2.675 6.975 -1.128 1.00 0.00 C ATOM 0 H ILE A 32 -0.441 2.745 -2.039 1.00 0.00 H new ATOM 0 HA ILE A 32 -1.656 3.769 0.309 1.00 0.00 H new ATOM 0 HB ILE A 32 -1.068 5.167 -1.562 1.00 0.00 H new ATOM 0 HG12 ILE A 32 -3.990 5.437 -1.889 1.00 0.00 H new ATOM 0 HG13 ILE A 32 -3.539 5.219 -0.209 1.00 0.00 H new ATOM 0 HG21 ILE A 32 -2.281 5.010 -3.713 1.00 0.00 H new ATOM 0 HG22 ILE A 32 -1.402 3.504 -3.357 1.00 0.00 H new ATOM 0 HG23 ILE A 32 -3.162 3.585 -3.112 1.00 0.00 H new ATOM 0 HD11 ILE A 32 -3.497 7.623 -0.824 1.00 0.00 H new ATOM 0 HD12 ILE A 32 -1.862 7.057 -0.407 1.00 0.00 H new ATOM 0 HD13 ILE A 32 -2.319 7.278 -2.113 1.00 0.00 H new ATOM 460 N VAL A 33 -3.685 2.126 -1.692 1.00 0.00 N ATOM 461 CA VAL A 33 -5.006 1.462 -1.642 1.00 0.00 C ATOM 462 C VAL A 33 -5.086 0.661 -0.359 1.00 0.00 C ATOM 463 O VAL A 33 -6.151 0.419 0.171 1.00 0.00 O ATOM 464 CB VAL A 33 -5.184 0.547 -2.851 1.00 0.00 C ATOM 465 CG1 VAL A 33 -6.580 -0.076 -2.819 1.00 0.00 C ATOM 466 CG2 VAL A 33 -5.019 1.364 -4.134 1.00 0.00 C ATOM 0 H VAL A 33 -3.174 2.033 -2.570 1.00 0.00 H new ATOM 0 HA VAL A 33 -5.800 2.208 -1.665 1.00 0.00 H new ATOM 0 HB VAL A 33 -4.434 -0.244 -2.823 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -6.707 -0.729 -3.682 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -6.698 -0.657 -1.904 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -7.331 0.713 -2.848 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -5.146 0.713 -4.999 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -5.770 2.154 -4.161 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -4.024 1.808 -4.157 1.00 0.00 H new ATOM 476 N GLY A 34 -3.963 0.289 0.181 1.00 0.00 N ATOM 477 CA GLY A 34 -3.992 -0.440 1.465 1.00 0.00 C ATOM 478 C GLY A 34 -4.482 0.552 2.503 1.00 0.00 C ATOM 479 O GLY A 34 -5.407 0.298 3.248 1.00 0.00 O ATOM 0 H GLY A 34 -3.036 0.458 -0.210 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -4.655 -1.303 1.408 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -3.002 -0.815 1.722 1.00 0.00 H new ATOM 483 N ALA A 35 -3.870 1.704 2.531 1.00 0.00 N ATOM 484 CA ALA A 35 -4.288 2.762 3.491 1.00 0.00 C ATOM 485 C ALA A 35 -5.725 3.241 3.167 1.00 0.00 C ATOM 486 O ALA A 35 -6.589 3.225 4.021 1.00 0.00 O ATOM 487 CB ALA A 35 -3.328 3.947 3.386 1.00 0.00 C ATOM 0 H ALA A 35 -3.091 1.959 1.924 1.00 0.00 H new ATOM 0 HA ALA A 35 -4.267 2.353 4.501 1.00 0.00 H new ATOM 0 HB1 ALA A 35 -3.631 4.724 4.088 1.00 0.00 H new ATOM 0 HB2 ALA A 35 -2.316 3.618 3.624 1.00 0.00 H new ATOM 0 HB3 ALA A 35 -3.351 4.345 2.372 1.00 0.00 H new ATOM 493 N THR A 36 -5.992 3.675 1.941 1.00 0.00 N ATOM 494 CA THR A 36 -7.369 4.149 1.611 1.00 0.00 C ATOM 495 C THR A 36 -8.384 3.073 1.992 1.00 0.00 C ATOM 496 O THR A 36 -9.225 3.268 2.846 1.00 0.00 O ATOM 497 CB THR A 36 -7.462 4.430 0.109 1.00 0.00 C ATOM 498 OG1 THR A 36 -6.194 4.861 -0.370 1.00 0.00 O ATOM 499 CG2 THR A 36 -8.503 5.521 -0.146 1.00 0.00 C ATOM 0 H THR A 36 -5.320 3.716 1.175 1.00 0.00 H new ATOM 0 HA THR A 36 -7.583 5.062 2.167 1.00 0.00 H new ATOM 0 HB THR A 36 -7.759 3.520 -0.413 1.00 0.00 H new ATOM 0 HG1 THR A 36 -6.251 5.040 -1.332 1.00 0.00 H new ATOM 0 HG21 THR A 36 -8.568 5.719 -1.216 1.00 0.00 H new ATOM 0 HG22 THR A 36 -9.475 5.190 0.221 1.00 0.00 H new ATOM 0 HG23 THR A 36 -8.210 6.432 0.375 1.00 0.00 H new ATOM 507 N ILE A 37 -8.310 1.941 1.361 1.00 0.00 N ATOM 508 CA ILE A 37 -9.266 0.838 1.673 1.00 0.00 C ATOM 509 C ILE A 37 -9.146 0.455 3.146 1.00 0.00 C ATOM 510 O ILE A 37 -10.005 -0.198 3.703 1.00 0.00 O ATOM 511 CB ILE A 37 -8.925 -0.366 0.815 1.00 0.00 C ATOM 512 CG1 ILE A 37 -8.888 0.053 -0.656 1.00 0.00 C ATOM 513 CG2 ILE A 37 -9.984 -1.452 1.012 1.00 0.00 C ATOM 514 CD1 ILE A 37 -10.177 0.799 -1.005 1.00 0.00 C ATOM 0 H ILE A 37 -7.625 1.726 0.636 1.00 0.00 H new ATOM 0 HA ILE A 37 -10.284 1.168 1.468 1.00 0.00 H new ATOM 0 HB ILE A 37 -7.950 -0.756 1.107 1.00 0.00 H new ATOM 0 HG12 ILE A 37 -8.024 0.691 -0.842 1.00 0.00 H new ATOM 0 HG13 ILE A 37 -8.779 -0.825 -1.293 1.00 0.00 H new ATOM 0 HG21 ILE A 37 -9.738 -2.316 0.395 1.00 0.00 H new ATOM 0 HG22 ILE A 37 -10.009 -1.750 2.060 1.00 0.00 H new ATOM 0 HG23 ILE A 37 -10.961 -1.065 0.721 1.00 0.00 H new ATOM 0 HD11 ILE A 37 -10.152 1.098 -2.053 1.00 0.00 H new ATOM 0 HD12 ILE A 37 -11.033 0.146 -0.834 1.00 0.00 H new ATOM 0 HD13 ILE A 37 -10.266 1.685 -0.377 1.00 0.00 H new ATOM 526 N GLY A 38 -8.092 0.864 3.778 1.00 0.00 N ATOM 527 CA GLY A 38 -7.906 0.539 5.219 1.00 0.00 C ATOM 528 C GLY A 38 -8.923 1.329 6.012 1.00 0.00 C ATOM 529 O GLY A 38 -9.854 0.784 6.569 1.00 0.00 O ATOM 0 H GLY A 38 -7.342 1.414 3.359 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -8.037 -0.530 5.389 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -6.895 0.790 5.539 1.00 0.00 H new ATOM 533 N ILE A 39 -8.777 2.621 6.041 1.00 0.00 N ATOM 534 CA ILE A 39 -9.756 3.450 6.763 1.00 0.00 C ATOM 535 C ILE A 39 -11.090 3.363 6.027 1.00 0.00 C ATOM 536 O ILE A 39 -12.108 3.815 6.511 1.00 0.00 O ATOM 537 CB ILE A 39 -9.274 4.899 6.797 1.00 0.00 C ATOM 538 CG1 ILE A 39 -10.235 5.736 7.646 1.00 0.00 C ATOM 539 CG2 ILE A 39 -9.230 5.460 5.373 1.00 0.00 C ATOM 540 CD1 ILE A 39 -9.443 6.791 8.421 1.00 0.00 C ATOM 0 H ILE A 39 -8.018 3.133 5.593 1.00 0.00 H new ATOM 0 HA ILE A 39 -9.871 3.096 7.787 1.00 0.00 H new ATOM 0 HB ILE A 39 -8.275 4.938 7.232 1.00 0.00 H new ATOM 0 HG12 ILE A 39 -10.976 6.218 7.008 1.00 0.00 H new ATOM 0 HG13 ILE A 39 -10.780 5.094 8.338 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -8.886 6.494 5.400 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -8.545 4.865 4.769 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -10.228 5.421 4.936 1.00 0.00 H new ATOM 0 HD11 ILE A 39 -10.126 7.387 9.026 1.00 0.00 H new ATOM 0 HD12 ILE A 39 -8.719 6.298 9.070 1.00 0.00 H new ATOM 0 HD13 ILE A 39 -8.918 7.440 7.720 1.00 0.00 H new ATOM 552 N LYS A 40 -11.098 2.775 4.850 1.00 0.00 N ATOM 553 CA LYS A 40 -12.376 2.656 4.097 1.00 0.00 C ATOM 554 C LYS A 40 -13.260 1.604 4.777 1.00 0.00 C ATOM 555 O LYS A 40 -14.320 1.905 5.296 1.00 0.00 O ATOM 556 CB LYS A 40 -12.085 2.226 2.658 1.00 0.00 C ATOM 557 CG LYS A 40 -13.317 2.484 1.788 1.00 0.00 C ATOM 558 CD LYS A 40 -13.830 1.159 1.223 1.00 0.00 C ATOM 559 CE LYS A 40 -15.193 0.837 1.835 1.00 0.00 C ATOM 560 NZ LYS A 40 -15.611 -0.533 1.423 1.00 0.00 N ATOM 0 H LYS A 40 -10.280 2.378 4.388 1.00 0.00 H new ATOM 0 HA LYS A 40 -12.888 3.618 4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -11.230 2.778 2.268 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -11.822 1.169 2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -14.097 2.966 2.377 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -13.065 3.165 0.975 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -13.912 1.222 0.138 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -13.123 0.359 1.443 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -15.140 0.901 2.922 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -15.932 1.568 1.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -16.538 -0.753 1.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -15.677 -0.579 0.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -14.909 -1.225 1.756 1.00 0.00 H new ATOM 574 N LEU A 41 -12.827 0.371 4.784 1.00 0.00 N ATOM 575 CA LEU A 41 -13.634 -0.699 5.432 1.00 0.00 C ATOM 576 C LEU A 41 -13.735 -0.422 6.933 1.00 0.00 C ATOM 577 O LEU A 41 -14.774 -0.595 7.536 1.00 0.00 O ATOM 578 CB LEU A 41 -12.960 -2.055 5.209 1.00 0.00 C ATOM 579 CG LEU A 41 -13.942 -3.175 5.551 1.00 0.00 C ATOM 580 CD1 LEU A 41 -13.776 -4.324 4.555 1.00 0.00 C ATOM 581 CD2 LEU A 41 -13.659 -3.683 6.967 1.00 0.00 C ATOM 0 H LEU A 41 -11.949 0.060 4.368 1.00 0.00 H new ATOM 0 HA LEU A 41 -14.633 -0.714 4.996 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -12.635 -2.146 4.172 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -12.068 -2.136 5.831 1.00 0.00 H new ATOM 0 HG LEU A 41 -14.962 -2.794 5.496 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -14.477 -5.122 4.800 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -13.976 -3.963 3.546 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -12.757 -4.707 4.608 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -14.358 -4.482 7.213 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -12.639 -4.064 7.020 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -13.778 -2.865 7.678 1.00 0.00 H new ATOM 593 N PHE A 42 -12.663 0.011 7.540 1.00 0.00 N ATOM 594 CA PHE A 42 -12.700 0.303 9.002 1.00 0.00 C ATOM 595 C PHE A 42 -13.756 1.375 9.276 1.00 0.00 C ATOM 596 O PHE A 42 -14.681 1.172 10.037 1.00 0.00 O ATOM 597 CB PHE A 42 -11.327 0.810 9.457 1.00 0.00 C ATOM 598 CG PHE A 42 -10.661 -0.239 10.313 1.00 0.00 C ATOM 599 CD1 PHE A 42 -10.819 -1.595 10.005 1.00 0.00 C ATOM 600 CD2 PHE A 42 -9.885 0.143 11.415 1.00 0.00 C ATOM 601 CE1 PHE A 42 -10.203 -2.569 10.798 1.00 0.00 C ATOM 602 CE2 PHE A 42 -9.268 -0.832 12.208 1.00 0.00 C ATOM 603 CZ PHE A 42 -9.427 -2.188 11.900 1.00 0.00 C ATOM 0 H PHE A 42 -11.764 0.175 7.087 1.00 0.00 H new ATOM 0 HA PHE A 42 -12.950 -0.605 9.550 1.00 0.00 H new ATOM 0 HB2 PHE A 42 -10.705 1.036 8.590 1.00 0.00 H new ATOM 0 HB3 PHE A 42 -11.438 1.737 10.020 1.00 0.00 H new ATOM 0 HD1 PHE A 42 -11.417 -1.890 9.155 1.00 0.00 H new ATOM 0 HD2 PHE A 42 -9.763 1.189 11.653 1.00 0.00 H new ATOM 0 HE1 PHE A 42 -10.326 -3.615 10.560 1.00 0.00 H new ATOM 0 HE2 PHE A 42 -8.669 -0.538 13.057 1.00 0.00 H new ATOM 0 HZ PHE A 42 -8.952 -2.940 12.512 1.00 0.00 H new ATOM 613 N LYS A 43 -13.623 2.515 8.660 1.00 0.00 N ATOM 614 CA LYS A 43 -14.617 3.606 8.879 1.00 0.00 C ATOM 615 C LYS A 43 -16.034 3.047 8.730 1.00 0.00 C ATOM 616 O LYS A 43 -16.955 3.483 9.393 1.00 0.00 O ATOM 617 CB LYS A 43 -14.396 4.712 7.844 1.00 0.00 C ATOM 618 CG LYS A 43 -15.500 5.764 7.977 1.00 0.00 C ATOM 619 CD LYS A 43 -14.887 7.163 7.889 1.00 0.00 C ATOM 620 CE LYS A 43 -15.464 7.898 6.678 1.00 0.00 C ATOM 621 NZ LYS A 43 -15.087 7.173 5.431 1.00 0.00 N ATOM 0 H LYS A 43 -12.868 2.741 8.013 1.00 0.00 H new ATOM 0 HA LYS A 43 -14.491 4.014 9.882 1.00 0.00 H new ATOM 0 HB2 LYS A 43 -13.420 5.173 7.992 1.00 0.00 H new ATOM 0 HB3 LYS A 43 -14.400 4.290 6.839 1.00 0.00 H new ATOM 0 HG2 LYS A 43 -16.241 5.630 7.189 1.00 0.00 H new ATOM 0 HG3 LYS A 43 -16.020 5.643 8.927 1.00 0.00 H new ATOM 0 HD2 LYS A 43 -15.097 7.722 8.801 1.00 0.00 H new ATOM 0 HD3 LYS A 43 -13.803 7.092 7.802 1.00 0.00 H new ATOM 0 HE2 LYS A 43 -16.549 7.961 6.761 1.00 0.00 H new ATOM 0 HE3 LYS A 43 -15.086 8.920 6.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 -15.055 7.843 4.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 -14.151 6.736 5.553 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 -15.791 6.434 5.233 1.00 0.00 H new ATOM 635 N LYS A 44 -16.220 2.086 7.863 1.00 0.00 N ATOM 636 CA LYS A 44 -17.580 1.506 7.676 1.00 0.00 C ATOM 637 C LYS A 44 -17.944 0.667 8.900 1.00 0.00 C ATOM 638 O LYS A 44 -19.071 0.662 9.353 1.00 0.00 O ATOM 639 CB LYS A 44 -17.588 0.618 6.431 1.00 0.00 C ATOM 640 CG LYS A 44 -18.417 1.284 5.332 1.00 0.00 C ATOM 641 CD LYS A 44 -17.668 2.504 4.795 1.00 0.00 C ATOM 642 CE LYS A 44 -18.674 3.517 4.246 1.00 0.00 C ATOM 643 NZ LYS A 44 -19.005 3.174 2.835 1.00 0.00 N ATOM 0 H LYS A 44 -15.490 1.679 7.278 1.00 0.00 H new ATOM 0 HA LYS A 44 -18.306 2.310 7.554 1.00 0.00 H new ATOM 0 HB2 LYS A 44 -16.568 0.454 6.082 1.00 0.00 H new ATOM 0 HB3 LYS A 44 -18.004 -0.360 6.672 1.00 0.00 H new ATOM 0 HG2 LYS A 44 -18.606 0.576 4.525 1.00 0.00 H new ATOM 0 HG3 LYS A 44 -19.388 1.585 5.726 1.00 0.00 H new ATOM 0 HD2 LYS A 44 -17.074 2.958 5.588 1.00 0.00 H new ATOM 0 HD3 LYS A 44 -16.974 2.202 4.010 1.00 0.00 H new ATOM 0 HE2 LYS A 44 -19.579 3.513 4.854 1.00 0.00 H new ATOM 0 HE3 LYS A 44 -18.259 4.523 4.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 44 -19.689 3.863 2.462 1.00 0.00 H new ATOM 0 HZ2 LYS A 44 -18.139 3.199 2.259 1.00 0.00 H new ATOM 0 HZ3 LYS A 44 -19.418 2.220 2.797 1.00 0.00 H new ATOM 657 N PHE A 45 -16.996 -0.044 9.435 1.00 0.00 N ATOM 658 CA PHE A 45 -17.272 -0.891 10.631 1.00 0.00 C ATOM 659 C PHE A 45 -17.922 -0.040 11.726 1.00 0.00 C ATOM 660 O PHE A 45 -18.815 -0.484 12.423 1.00 0.00 O ATOM 661 CB PHE A 45 -15.956 -1.471 11.152 1.00 0.00 C ATOM 662 CG PHE A 45 -16.217 -2.792 11.835 1.00 0.00 C ATOM 663 CD1 PHE A 45 -16.730 -2.817 13.137 1.00 0.00 C ATOM 664 CD2 PHE A 45 -15.943 -3.991 11.167 1.00 0.00 C ATOM 665 CE1 PHE A 45 -16.971 -4.042 13.770 1.00 0.00 C ATOM 666 CE2 PHE A 45 -16.183 -5.216 11.800 1.00 0.00 C ATOM 667 CZ PHE A 45 -16.697 -5.242 13.102 1.00 0.00 C ATOM 0 H PHE A 45 -16.035 -0.077 9.095 1.00 0.00 H new ATOM 0 HA PHE A 45 -17.948 -1.701 10.355 1.00 0.00 H new ATOM 0 HB2 PHE A 45 -15.257 -1.609 10.327 1.00 0.00 H new ATOM 0 HB3 PHE A 45 -15.492 -0.775 11.851 1.00 0.00 H new ATOM 0 HD1 PHE A 45 -16.940 -1.892 13.653 1.00 0.00 H new ATOM 0 HD2 PHE A 45 -15.546 -3.971 10.163 1.00 0.00 H new ATOM 0 HE1 PHE A 45 -17.368 -4.062 14.774 1.00 0.00 H new ATOM 0 HE2 PHE A 45 -15.972 -6.141 11.284 1.00 0.00 H new ATOM 0 HZ PHE A 45 -16.882 -6.187 13.591 1.00 0.00 H new ATOM 677 N THR A 46 -17.476 1.174 11.891 1.00 0.00 N ATOM 678 CA THR A 46 -18.046 2.037 12.927 1.00 0.00 C ATOM 679 C THR A 46 -19.462 2.446 12.535 1.00 0.00 C ATOM 680 O THR A 46 -20.328 2.609 13.372 1.00 0.00 O ATOM 681 CB THR A 46 -17.178 3.286 13.086 1.00 0.00 C ATOM 682 OG1 THR A 46 -17.468 4.198 12.035 1.00 0.00 O ATOM 683 CG2 THR A 46 -15.702 2.895 13.032 1.00 0.00 C ATOM 0 H THR A 46 -16.731 1.598 11.338 1.00 0.00 H new ATOM 0 HA THR A 46 -18.077 1.494 13.871 1.00 0.00 H new ATOM 0 HB THR A 46 -17.390 3.757 14.046 1.00 0.00 H new ATOM 0 HG1 THR A 46 -17.228 3.793 11.175 1.00 0.00 H new ATOM 0 HG21 THR A 46 -15.085 3.786 13.145 1.00 0.00 H new ATOM 0 HG22 THR A 46 -15.481 2.196 13.838 1.00 0.00 H new ATOM 0 HG23 THR A 46 -15.485 2.423 12.073 1.00 0.00 H new ATOM 691 N SER A 47 -19.704 2.619 11.267 1.00 0.00 N ATOM 692 CA SER A 47 -21.066 3.026 10.819 1.00 0.00 C ATOM 693 C SER A 47 -21.381 2.372 9.473 1.00 0.00 C ATOM 694 O SER A 47 -20.589 2.412 8.552 1.00 0.00 O ATOM 695 CB SER A 47 -21.120 4.546 10.672 1.00 0.00 C ATOM 696 OG SER A 47 -21.920 5.092 11.714 1.00 0.00 O ATOM 0 H SER A 47 -19.019 2.497 10.521 1.00 0.00 H new ATOM 0 HA SER A 47 -21.801 2.705 11.557 1.00 0.00 H new ATOM 0 HB2 SER A 47 -20.114 4.963 10.714 1.00 0.00 H new ATOM 0 HB3 SER A 47 -21.535 4.814 9.701 1.00 0.00 H new ATOM 0 HG SER A 47 -21.955 6.067 11.623 1.00 0.00 H new ATOM 702 N LYS A 48 -22.532 1.769 9.352 1.00 0.00 N ATOM 703 CA LYS A 48 -22.897 1.116 8.070 1.00 0.00 C ATOM 704 C LYS A 48 -21.962 -0.060 7.822 1.00 0.00 C ATOM 705 O LYS A 48 -21.723 -0.452 6.697 1.00 0.00 O ATOM 706 CB LYS A 48 -22.765 2.122 6.938 1.00 0.00 C ATOM 707 CG LYS A 48 -24.156 2.495 6.421 1.00 0.00 C ATOM 708 CD LYS A 48 -24.052 3.712 5.498 1.00 0.00 C ATOM 709 CE LYS A 48 -25.379 4.474 5.507 1.00 0.00 C ATOM 710 NZ LYS A 48 -25.175 5.838 4.940 1.00 0.00 N ATOM 0 H LYS A 48 -23.234 1.702 10.089 1.00 0.00 H new ATOM 0 HA LYS A 48 -23.925 0.758 8.118 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -22.245 3.013 7.288 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -22.166 1.700 6.131 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -24.592 1.654 5.882 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -24.819 2.716 7.258 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -23.244 4.364 5.828 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -23.810 3.393 4.484 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -26.124 3.934 4.923 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -25.762 4.546 6.525 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -26.077 6.355 4.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -24.477 6.352 5.515 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -24.828 5.759 3.963 1.00 0.00 H new ATOM 724 N ALA A 49 -21.430 -0.621 8.869 1.00 0.00 N ATOM 725 CA ALA A 49 -20.500 -1.780 8.716 1.00 0.00 C ATOM 726 C ALA A 49 -21.031 -2.723 7.634 1.00 0.00 C ATOM 727 O ALA A 49 -21.912 -3.524 7.874 1.00 0.00 O ATOM 728 CB ALA A 49 -20.406 -2.534 10.043 1.00 0.00 C ATOM 0 H ALA A 49 -21.598 -0.327 9.831 1.00 0.00 H new ATOM 0 HA ALA A 49 -19.513 -1.417 8.430 1.00 0.00 H new ATOM 0 HB1 ALA A 49 -19.728 -3.380 9.933 1.00 0.00 H new ATOM 0 HB2 ALA A 49 -20.029 -1.864 10.816 1.00 0.00 H new ATOM 0 HB3 ALA A 49 -21.394 -2.896 10.327 1.00 0.00 H new ATOM 734 N SER A 50 -20.502 -2.633 6.445 1.00 0.00 N ATOM 735 CA SER A 50 -20.978 -3.523 5.348 1.00 0.00 C ATOM 736 C SER A 50 -19.803 -4.341 4.809 1.00 0.00 C ATOM 737 O SER A 50 -18.949 -3.758 4.162 1.00 0.00 O ATOM 738 CB SER A 50 -21.568 -2.676 4.220 1.00 0.00 C ATOM 739 OG SER A 50 -22.934 -2.397 4.507 1.00 0.00 O ATOM 740 OXT SER A 50 -19.778 -5.536 5.052 1.00 0.00 O ATOM 0 H SER A 50 -19.761 -1.982 6.185 1.00 0.00 H new ATOM 0 HA SER A 50 -21.744 -4.196 5.735 1.00 0.00 H new ATOM 0 HB2 SER A 50 -21.009 -1.746 4.117 1.00 0.00 H new ATOM 0 HB3 SER A 50 -21.485 -3.205 3.271 1.00 0.00 H new ATOM 0 HG SER A 50 -22.988 -1.744 5.236 1.00 0.00 H new