USER MOD reduce.3.24.130724 H: found=0, std=0, add=316, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 316 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 36 MET CE :methyl -157:sc= -2.53! (180deg=-2.47) USER MOD Set 1.2: A 39 ASN : amide:sc= -2.46 K(o=-5,f=-9.6) USER MOD Single : A 12 GLN : amide:sc=-0.00126 K(o=-0.0013,f=-1.5!) USER MOD Single : A 15 MET CE :methyl -162:sc= -0.0232 (180deg=-0.562) USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 GLN : amide:sc=-0.00868 X(o=-0.0087,f=-0.11) USER MOD Single : A 31 SER OG : rot 180:sc= -0.138 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 THR OG1 : rot 143:sc= 1.14 USER MOD Single : A 44 CYS SG : rot -15:sc= -2.04! USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl 167:sc= 0 (180deg=-0.199) USER MOD ----------------------------------------------------------------- ATOM 157 N PHE A 11 -10.609 20.664 22.715 1.00 0.00 N ATOM 158 CA PHE A 11 -9.780 21.661 21.980 1.00 0.00 C ATOM 159 C PHE A 11 -10.459 23.031 22.004 1.00 0.00 C ATOM 160 O PHE A 11 -9.834 24.045 21.776 1.00 0.00 O ATOM 161 CB PHE A 11 -9.703 21.144 20.548 1.00 0.00 C ATOM 162 CG PHE A 11 -8.721 19.999 20.466 1.00 0.00 C ATOM 163 CD1 PHE A 11 -9.150 18.688 20.704 1.00 0.00 C ATOM 164 CD2 PHE A 11 -7.382 20.249 20.140 1.00 0.00 C ATOM 165 CE1 PHE A 11 -8.241 17.629 20.618 1.00 0.00 C ATOM 166 CE2 PHE A 11 -6.473 19.189 20.055 1.00 0.00 C ATOM 167 CZ PHE A 11 -6.904 17.880 20.292 1.00 0.00 C ATOM 0 HA PHE A 11 -8.793 21.778 22.427 1.00 0.00 H new ATOM 0 HB2 PHE A 11 -10.688 20.814 20.218 1.00 0.00 H new ATOM 0 HB3 PHE A 11 -9.395 21.947 19.878 1.00 0.00 H new ATOM 0 HD1 PHE A 11 -10.183 18.495 20.954 1.00 0.00 H new ATOM 0 HD2 PHE A 11 -7.051 21.260 19.954 1.00 0.00 H new ATOM 0 HE1 PHE A 11 -8.571 16.617 20.803 1.00 0.00 H new ATOM 0 HE2 PHE A 11 -5.440 19.381 19.807 1.00 0.00 H new ATOM 0 HZ PHE A 11 -6.203 17.061 20.223 1.00 0.00 H new ATOM 177 N GLN A 12 -11.736 23.071 22.274 1.00 0.00 N ATOM 178 CA GLN A 12 -12.439 24.384 22.306 1.00 0.00 C ATOM 179 C GLN A 12 -11.611 25.385 23.110 1.00 0.00 C ATOM 180 O GLN A 12 -11.502 26.540 22.758 1.00 0.00 O ATOM 181 CB GLN A 12 -13.775 24.115 22.998 1.00 0.00 C ATOM 182 CG GLN A 12 -14.574 25.418 23.074 1.00 0.00 C ATOM 183 CD GLN A 12 -15.859 25.185 23.870 1.00 0.00 C ATOM 184 OE1 GLN A 12 -16.014 24.164 24.510 1.00 0.00 O ATOM 185 NE2 GLN A 12 -16.795 26.095 23.857 1.00 0.00 N ATOM 0 H GLN A 12 -12.318 22.257 22.472 1.00 0.00 H new ATOM 0 HA GLN A 12 -12.584 24.802 21.310 1.00 0.00 H new ATOM 0 HB2 GLN A 12 -14.338 23.361 22.448 1.00 0.00 H new ATOM 0 HB3 GLN A 12 -13.606 23.719 23.999 1.00 0.00 H new ATOM 0 HG2 GLN A 12 -13.976 26.196 23.549 1.00 0.00 H new ATOM 0 HG3 GLN A 12 -14.814 25.768 22.070 1.00 0.00 H new ATOM 0 HE21 GLN A 12 -16.665 26.952 23.320 1.00 0.00 H new ATOM 0 HE22 GLN A 12 -17.656 25.949 24.384 1.00 0.00 H new ATOM 194 N ALA A 13 -11.020 24.944 24.185 1.00 0.00 N ATOM 195 CA ALA A 13 -10.191 25.866 25.009 1.00 0.00 C ATOM 196 C ALA A 13 -9.008 26.376 24.183 1.00 0.00 C ATOM 197 O ALA A 13 -8.411 27.388 24.495 1.00 0.00 O ATOM 198 CB ALA A 13 -9.704 25.019 26.183 1.00 0.00 C ATOM 0 H ALA A 13 -11.075 23.985 24.528 1.00 0.00 H new ATOM 0 HA ALA A 13 -10.747 26.740 25.347 1.00 0.00 H new ATOM 0 HB1 ALA A 13 -9.084 25.629 26.839 1.00 0.00 H new ATOM 0 HB2 ALA A 13 -10.562 24.643 26.741 1.00 0.00 H new ATOM 0 HB3 ALA A 13 -9.119 24.179 25.808 1.00 0.00 H new ATOM 204 N PHE A 14 -8.663 25.680 23.132 1.00 0.00 N ATOM 205 CA PHE A 14 -7.520 26.123 22.290 1.00 0.00 C ATOM 206 C PHE A 14 -8.013 27.007 21.140 1.00 0.00 C ATOM 207 O PHE A 14 -7.320 27.207 20.162 1.00 0.00 O ATOM 208 CB PHE A 14 -6.917 24.832 21.740 1.00 0.00 C ATOM 209 CG PHE A 14 -6.671 23.856 22.866 1.00 0.00 C ATOM 210 CD1 PHE A 14 -6.520 24.316 24.179 1.00 0.00 C ATOM 211 CD2 PHE A 14 -6.591 22.486 22.591 1.00 0.00 C ATOM 212 CE1 PHE A 14 -6.290 23.405 25.218 1.00 0.00 C ATOM 213 CE2 PHE A 14 -6.362 21.575 23.628 1.00 0.00 C ATOM 214 CZ PHE A 14 -6.211 22.034 24.942 1.00 0.00 C ATOM 0 H PHE A 14 -9.125 24.825 22.823 1.00 0.00 H new ATOM 0 HA PHE A 14 -6.797 26.711 22.856 1.00 0.00 H new ATOM 0 HB2 PHE A 14 -7.591 24.390 21.006 1.00 0.00 H new ATOM 0 HB3 PHE A 14 -5.981 25.049 21.225 1.00 0.00 H new ATOM 0 HD1 PHE A 14 -6.581 25.373 24.391 1.00 0.00 H new ATOM 0 HD2 PHE A 14 -6.706 22.132 21.577 1.00 0.00 H new ATOM 0 HE1 PHE A 14 -6.174 23.760 26.231 1.00 0.00 H new ATOM 0 HE2 PHE A 14 -6.302 20.518 23.415 1.00 0.00 H new ATOM 0 HZ PHE A 14 -6.034 21.331 25.743 1.00 0.00 H new ATOM 224 N MET A 15 -9.205 27.530 21.238 1.00 0.00 N ATOM 225 CA MET A 15 -9.727 28.384 20.139 1.00 0.00 C ATOM 226 C MET A 15 -9.557 29.871 20.477 1.00 0.00 C ATOM 227 O MET A 15 -10.140 30.381 21.412 1.00 0.00 O ATOM 228 CB MET A 15 -11.207 28.011 20.029 1.00 0.00 C ATOM 229 CG MET A 15 -11.998 28.654 21.172 1.00 0.00 C ATOM 230 SD MET A 15 -13.627 27.874 21.292 1.00 0.00 S ATOM 231 CE MET A 15 -14.299 28.508 19.734 1.00 0.00 C ATOM 0 H MET A 15 -9.836 27.402 22.029 1.00 0.00 H new ATOM 0 HA MET A 15 -9.194 28.225 19.202 1.00 0.00 H new ATOM 0 HB2 MET A 15 -11.604 28.344 19.070 1.00 0.00 H new ATOM 0 HB3 MET A 15 -11.320 26.927 20.062 1.00 0.00 H new ATOM 0 HG2 MET A 15 -11.458 28.539 22.112 1.00 0.00 H new ATOM 0 HG3 MET A 15 -12.107 29.724 20.996 1.00 0.00 H new ATOM 0 HE1 MET A 15 -15.386 28.423 19.745 1.00 0.00 H new ATOM 0 HE2 MET A 15 -14.018 29.554 19.616 1.00 0.00 H new ATOM 0 HE3 MET A 15 -13.898 27.928 18.902 1.00 0.00 H new ATOM 241 N LYS A 16 -8.761 30.570 19.714 1.00 0.00 N ATOM 242 CA LYS A 16 -8.554 32.023 19.976 1.00 0.00 C ATOM 243 C LYS A 16 -9.488 32.847 19.089 1.00 0.00 C ATOM 244 O LYS A 16 -9.131 33.247 17.998 1.00 0.00 O ATOM 245 CB LYS A 16 -7.093 32.292 19.611 1.00 0.00 C ATOM 246 CG LYS A 16 -6.662 33.640 20.194 1.00 0.00 C ATOM 247 CD LYS A 16 -6.167 34.551 19.070 1.00 0.00 C ATOM 248 CE LYS A 16 -5.496 35.787 19.671 1.00 0.00 C ATOM 249 NZ LYS A 16 -4.266 35.991 18.855 1.00 0.00 N ATOM 0 H LYS A 16 -8.244 30.196 18.918 1.00 0.00 H new ATOM 0 HA LYS A 16 -8.768 32.293 21.010 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -6.457 31.496 19.999 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -6.972 32.297 18.528 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -7.499 34.108 20.713 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.872 33.493 20.931 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.462 34.013 18.436 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -7.002 34.850 18.436 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -6.152 36.656 19.621 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -5.252 35.632 20.722 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.750 36.823 19.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -3.658 35.150 18.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -4.530 36.143 17.861 1.00 0.00 H new ATOM 263 N ASN A 17 -10.684 33.098 19.544 1.00 0.00 N ATOM 264 CA ASN A 17 -11.645 33.891 18.726 1.00 0.00 C ATOM 265 C ASN A 17 -11.883 33.208 17.376 1.00 0.00 C ATOM 266 O ASN A 17 -11.769 33.817 16.331 1.00 0.00 O ATOM 267 CB ASN A 17 -10.976 35.251 18.531 1.00 0.00 C ATOM 268 CG ASN A 17 -10.654 35.861 19.897 1.00 0.00 C ATOM 269 OD1 ASN A 17 -11.500 35.913 20.768 1.00 0.00 O ATOM 270 ND2 ASN A 17 -9.458 36.329 20.122 1.00 0.00 N ATOM 0 H ASN A 17 -11.038 32.788 20.449 1.00 0.00 H new ATOM 0 HA ASN A 17 -12.618 33.983 19.209 1.00 0.00 H new ATOM 0 HB2 ASN A 17 -10.063 35.139 17.946 1.00 0.00 H new ATOM 0 HB3 ASN A 17 -11.634 35.915 17.970 1.00 0.00 H new ATOM 0 HD21 ASN A 17 -9.233 36.738 21.029 1.00 0.00 H new ATOM 0 HD22 ASN A 17 -8.748 36.286 19.391 1.00 0.00 H new ATOM 277 N GLY A 18 -12.219 31.948 17.393 1.00 0.00 N ATOM 278 CA GLY A 18 -12.473 31.224 16.114 1.00 0.00 C ATOM 279 C GLY A 18 -11.165 30.638 15.575 1.00 0.00 C ATOM 280 O GLY A 18 -11.165 29.839 14.659 1.00 0.00 O ATOM 0 H GLY A 18 -12.329 31.387 18.238 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -13.199 30.427 16.276 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -12.905 31.905 15.381 1.00 0.00 H new ATOM 284 N LYS A 19 -10.049 31.026 16.129 1.00 0.00 N ATOM 285 CA LYS A 19 -8.748 30.486 15.636 1.00 0.00 C ATOM 286 C LYS A 19 -8.307 29.298 16.494 1.00 0.00 C ATOM 287 O LYS A 19 -7.958 29.447 17.647 1.00 0.00 O ATOM 288 CB LYS A 19 -7.758 31.643 15.773 1.00 0.00 C ATOM 289 CG LYS A 19 -6.560 31.404 14.849 1.00 0.00 C ATOM 290 CD LYS A 19 -5.968 30.019 15.126 1.00 0.00 C ATOM 291 CE LYS A 19 -4.588 29.916 14.475 1.00 0.00 C ATOM 292 NZ LYS A 19 -4.822 29.176 13.202 1.00 0.00 N ATOM 0 H LYS A 19 -9.981 31.691 16.899 1.00 0.00 H new ATOM 0 HA LYS A 19 -8.815 30.127 14.609 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -8.245 32.584 15.518 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -7.422 31.728 16.807 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -6.871 31.476 13.807 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -5.804 32.173 15.010 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -5.888 29.854 16.200 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -6.626 29.245 14.732 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -4.165 30.903 14.287 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -3.886 29.385 15.118 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -3.921 29.064 12.695 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.219 28.238 13.413 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.489 29.709 12.608 1.00 0.00 H new ATOM 306 N LEU A 20 -8.316 28.117 15.940 1.00 0.00 N ATOM 307 CA LEU A 20 -7.896 26.922 16.727 1.00 0.00 C ATOM 308 C LEU A 20 -6.406 26.642 16.510 1.00 0.00 C ATOM 309 O LEU A 20 -5.982 26.304 15.423 1.00 0.00 O ATOM 310 CB LEU A 20 -8.740 25.771 16.179 1.00 0.00 C ATOM 311 CG LEU A 20 -8.886 24.688 17.249 1.00 0.00 C ATOM 312 CD1 LEU A 20 -9.651 23.497 16.667 1.00 0.00 C ATOM 313 CD2 LEU A 20 -7.501 24.228 17.707 1.00 0.00 C ATOM 0 H LEU A 20 -8.596 27.927 14.978 1.00 0.00 H new ATOM 0 HA LEU A 20 -8.041 27.062 17.798 1.00 0.00 H new ATOM 0 HB2 LEU A 20 -9.723 26.137 15.881 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -8.271 25.355 15.287 1.00 0.00 H new ATOM 0 HG LEU A 20 -9.433 25.093 18.101 1.00 0.00 H new ATOM 0 HD11 LEU A 20 -9.756 22.724 17.429 1.00 0.00 H new ATOM 0 HD12 LEU A 20 -10.639 23.823 16.342 1.00 0.00 H new ATOM 0 HD13 LEU A 20 -9.104 23.094 15.815 1.00 0.00 H new ATOM 0 HD21 LEU A 20 -7.608 23.456 18.469 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -6.952 23.824 16.856 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -6.955 25.075 18.122 1.00 0.00 H new ATOM 325 N PHE A 21 -5.608 26.769 17.537 1.00 0.00 N ATOM 326 CA PHE A 21 -4.148 26.496 17.372 1.00 0.00 C ATOM 327 C PHE A 21 -3.818 25.086 17.871 1.00 0.00 C ATOM 328 O PHE A 21 -3.161 24.905 18.877 1.00 0.00 O ATOM 329 CB PHE A 21 -3.409 27.558 18.196 1.00 0.00 C ATOM 330 CG PHE A 21 -4.116 27.802 19.509 1.00 0.00 C ATOM 331 CD1 PHE A 21 -3.836 26.996 20.619 1.00 0.00 C ATOM 332 CD2 PHE A 21 -5.047 28.843 19.616 1.00 0.00 C ATOM 333 CE1 PHE A 21 -4.487 27.231 21.836 1.00 0.00 C ATOM 334 CE2 PHE A 21 -5.697 29.078 20.833 1.00 0.00 C ATOM 335 CZ PHE A 21 -5.417 28.272 21.942 1.00 0.00 C ATOM 0 H PHE A 21 -5.899 27.047 18.474 1.00 0.00 H new ATOM 0 HA PHE A 21 -3.847 26.545 16.325 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -2.386 27.233 18.383 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -3.350 28.488 17.631 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -3.118 26.193 20.536 1.00 0.00 H new ATOM 0 HD2 PHE A 21 -5.263 29.464 18.759 1.00 0.00 H new ATOM 0 HE1 PHE A 21 -4.272 26.609 22.693 1.00 0.00 H new ATOM 0 HE2 PHE A 21 -6.414 29.881 20.916 1.00 0.00 H new ATOM 0 HZ PHE A 21 -5.919 28.453 22.881 1.00 0.00 H new ATOM 345 N CYS A 22 -4.273 24.088 17.165 1.00 0.00 N ATOM 346 CA CYS A 22 -3.999 22.681 17.575 1.00 0.00 C ATOM 347 C CYS A 22 -2.510 22.467 17.889 1.00 0.00 C ATOM 348 O CYS A 22 -2.180 21.902 18.914 1.00 0.00 O ATOM 349 CB CYS A 22 -4.417 21.829 16.376 1.00 0.00 C ATOM 350 SG CYS A 22 -5.392 20.417 16.948 1.00 0.00 S ATOM 0 H CYS A 22 -4.827 24.187 16.315 1.00 0.00 H new ATOM 0 HA CYS A 22 -4.542 22.418 18.483 1.00 0.00 H new ATOM 0 HB2 CYS A 22 -5.001 22.428 15.677 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -3.535 21.481 15.839 1.00 0.00 H new ATOM 355 N PRO A 23 -1.649 22.907 17.000 1.00 0.00 N ATOM 356 CA PRO A 23 -0.192 22.729 17.209 1.00 0.00 C ATOM 357 C PRO A 23 0.270 23.466 18.468 1.00 0.00 C ATOM 358 O PRO A 23 0.766 24.575 18.407 1.00 0.00 O ATOM 359 CB PRO A 23 0.411 23.346 15.945 1.00 0.00 C ATOM 360 CG PRO A 23 -0.734 23.851 15.046 1.00 0.00 C ATOM 361 CD PRO A 23 -2.071 23.599 15.756 1.00 0.00 C ATOM 0 HA PRO A 23 0.104 21.691 17.358 1.00 0.00 H new ATOM 0 HB2 PRO A 23 1.077 24.169 16.207 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.011 22.607 15.413 1.00 0.00 H new ATOM 0 HG2 PRO A 23 -0.611 24.914 14.840 1.00 0.00 H new ATOM 0 HG3 PRO A 23 -0.714 23.336 14.085 1.00 0.00 H new ATOM 0 HD2 PRO A 23 -2.599 24.529 15.968 1.00 0.00 H new ATOM 0 HD3 PRO A 23 -2.739 22.982 15.155 1.00 0.00 H new ATOM 369 N GLN A 24 0.114 22.852 19.608 1.00 0.00 N ATOM 370 CA GLN A 24 0.545 23.502 20.878 1.00 0.00 C ATOM 371 C GLN A 24 1.479 22.568 21.649 1.00 0.00 C ATOM 372 O GLN A 24 2.682 22.739 21.655 1.00 0.00 O ATOM 373 CB GLN A 24 -0.748 23.740 21.659 1.00 0.00 C ATOM 374 CG GLN A 24 -0.417 24.042 23.122 1.00 0.00 C ATOM 375 CD GLN A 24 -1.705 24.036 23.946 1.00 0.00 C ATOM 376 OE1 GLN A 24 -2.249 25.077 24.255 1.00 0.00 O ATOM 377 NE2 GLN A 24 -2.221 22.896 24.317 1.00 0.00 N ATOM 0 H GLN A 24 -0.295 21.924 19.715 1.00 0.00 H new ATOM 0 HA GLN A 24 1.091 24.430 20.709 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -1.301 24.571 21.222 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -1.390 22.862 21.595 1.00 0.00 H new ATOM 0 HG2 GLN A 24 0.279 23.298 23.510 1.00 0.00 H new ATOM 0 HG3 GLN A 24 0.075 25.011 23.202 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -1.765 22.021 24.058 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -3.080 22.880 24.866 1.00 0.00 H new ATOM 386 N ASP A 25 0.931 21.576 22.295 1.00 0.00 N ATOM 387 CA ASP A 25 1.781 20.622 23.063 1.00 0.00 C ATOM 388 C ASP A 25 1.317 19.185 22.810 1.00 0.00 C ATOM 389 O ASP A 25 0.659 18.582 23.632 1.00 0.00 O ATOM 390 CB ASP A 25 1.580 20.999 24.530 1.00 0.00 C ATOM 391 CG ASP A 25 2.740 20.450 25.362 1.00 0.00 C ATOM 392 OD1 ASP A 25 3.609 19.816 24.784 1.00 0.00 O ATOM 393 OD2 ASP A 25 2.742 20.671 26.561 1.00 0.00 O ATOM 0 H ASP A 25 -0.070 21.384 22.324 1.00 0.00 H new ATOM 0 HA ASP A 25 2.830 20.676 22.771 1.00 0.00 H new ATOM 0 HB2 ASP A 25 1.525 22.083 24.634 1.00 0.00 H new ATOM 0 HB3 ASP A 25 0.635 20.596 24.894 1.00 0.00 H new ATOM 398 N LYS A 26 1.653 18.633 21.676 1.00 0.00 N ATOM 399 CA LYS A 26 1.226 17.237 21.369 1.00 0.00 C ATOM 400 C LYS A 26 1.952 16.233 22.274 1.00 0.00 C ATOM 401 O LYS A 26 1.706 15.045 22.214 1.00 0.00 O ATOM 402 CB LYS A 26 1.611 17.020 19.905 1.00 0.00 C ATOM 403 CG LYS A 26 0.493 17.542 18.999 1.00 0.00 C ATOM 404 CD LYS A 26 0.983 17.572 17.550 1.00 0.00 C ATOM 405 CE LYS A 26 0.589 16.269 16.852 1.00 0.00 C ATOM 406 NZ LYS A 26 0.995 16.461 15.430 1.00 0.00 N ATOM 0 H LYS A 26 2.205 19.088 20.949 1.00 0.00 H new ATOM 0 HA LYS A 26 0.160 17.090 21.540 1.00 0.00 H new ATOM 0 HB2 LYS A 26 2.544 17.537 19.683 1.00 0.00 H new ATOM 0 HB3 LYS A 26 1.781 15.960 19.716 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -0.386 16.903 19.084 1.00 0.00 H new ATOM 0 HG3 LYS A 26 0.192 18.541 19.313 1.00 0.00 H new ATOM 0 HD2 LYS A 26 0.549 18.424 17.026 1.00 0.00 H new ATOM 0 HD3 LYS A 26 2.065 17.699 17.523 1.00 0.00 H new ATOM 0 HE2 LYS A 26 1.097 15.413 17.296 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -0.482 16.083 16.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.758 15.609 14.883 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 0.491 17.279 15.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 2.020 16.629 15.381 1.00 0.00 H new ATOM 420 N LYS A 27 2.843 16.698 23.111 1.00 0.00 N ATOM 421 CA LYS A 27 3.577 15.766 24.017 1.00 0.00 C ATOM 422 C LYS A 27 2.617 14.715 24.585 1.00 0.00 C ATOM 423 O LYS A 27 3.007 13.610 24.904 1.00 0.00 O ATOM 424 CB LYS A 27 4.118 16.655 25.136 1.00 0.00 C ATOM 425 CG LYS A 27 5.409 17.335 24.672 1.00 0.00 C ATOM 426 CD LYS A 27 6.023 18.112 25.837 1.00 0.00 C ATOM 427 CE LYS A 27 7.260 18.871 25.352 1.00 0.00 C ATOM 428 NZ LYS A 27 7.428 19.989 26.325 1.00 0.00 N ATOM 0 H LYS A 27 3.094 17.682 23.206 1.00 0.00 H new ATOM 0 HA LYS A 27 4.371 15.225 23.502 1.00 0.00 H new ATOM 0 HB2 LYS A 27 3.377 17.406 25.408 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.309 16.058 26.028 1.00 0.00 H new ATOM 0 HG2 LYS A 27 6.115 16.589 24.307 1.00 0.00 H new ATOM 0 HG3 LYS A 27 5.199 18.009 23.842 1.00 0.00 H new ATOM 0 HD2 LYS A 27 5.293 18.810 26.247 1.00 0.00 H new ATOM 0 HD3 LYS A 27 6.296 17.428 26.640 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.138 18.226 25.335 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.121 19.247 24.338 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.258 20.558 26.061 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 6.579 20.589 26.314 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 7.565 19.601 27.280 1.00 0.00 H new ATOM 442 N PHE A 28 1.362 15.055 24.706 1.00 0.00 N ATOM 443 CA PHE A 28 0.368 14.083 25.246 1.00 0.00 C ATOM 444 C PHE A 28 0.504 12.731 24.537 1.00 0.00 C ATOM 445 O PHE A 28 0.094 11.708 25.047 1.00 0.00 O ATOM 446 CB PHE A 28 -0.991 14.718 24.950 1.00 0.00 C ATOM 447 CG PHE A 28 -1.017 16.131 25.482 1.00 0.00 C ATOM 448 CD1 PHE A 28 -0.682 16.381 26.819 1.00 0.00 C ATOM 449 CD2 PHE A 28 -1.380 17.191 24.642 1.00 0.00 C ATOM 450 CE1 PHE A 28 -0.710 17.690 27.314 1.00 0.00 C ATOM 451 CE2 PHE A 28 -1.407 18.500 25.139 1.00 0.00 C ATOM 452 CZ PHE A 28 -1.073 18.750 26.474 1.00 0.00 C ATOM 0 H PHE A 28 0.981 15.967 24.453 1.00 0.00 H new ATOM 0 HA PHE A 28 0.508 13.890 26.310 1.00 0.00 H new ATOM 0 HB2 PHE A 28 -1.177 14.720 23.876 1.00 0.00 H new ATOM 0 HB3 PHE A 28 -1.786 14.131 25.410 1.00 0.00 H new ATOM 0 HD1 PHE A 28 -0.402 15.564 27.468 1.00 0.00 H new ATOM 0 HD2 PHE A 28 -1.639 16.999 23.611 1.00 0.00 H new ATOM 0 HE1 PHE A 28 -0.451 17.883 28.345 1.00 0.00 H new ATOM 0 HE2 PHE A 28 -1.686 19.317 24.491 1.00 0.00 H new ATOM 0 HZ PHE A 28 -1.095 19.760 26.857 1.00 0.00 H new ATOM 462 N PHE A 29 1.077 12.720 23.363 1.00 0.00 N ATOM 463 CA PHE A 29 1.243 11.436 22.619 1.00 0.00 C ATOM 464 C PHE A 29 1.940 10.393 23.498 1.00 0.00 C ATOM 465 O PHE A 29 1.894 9.209 23.226 1.00 0.00 O ATOM 466 CB PHE A 29 2.119 11.795 21.418 1.00 0.00 C ATOM 467 CG PHE A 29 2.359 10.564 20.576 1.00 0.00 C ATOM 468 CD1 PHE A 29 3.203 9.549 21.042 1.00 0.00 C ATOM 469 CD2 PHE A 29 1.739 10.439 19.327 1.00 0.00 C ATOM 470 CE1 PHE A 29 3.426 8.409 20.260 1.00 0.00 C ATOM 471 CE2 PHE A 29 1.962 9.300 18.544 1.00 0.00 C ATOM 472 CZ PHE A 29 2.805 8.284 19.011 1.00 0.00 C ATOM 0 H PHE A 29 1.438 13.546 22.886 1.00 0.00 H new ATOM 0 HA PHE A 29 0.288 11.005 22.320 1.00 0.00 H new ATOM 0 HB2 PHE A 29 1.635 12.567 20.820 1.00 0.00 H new ATOM 0 HB3 PHE A 29 3.070 12.205 21.759 1.00 0.00 H new ATOM 0 HD1 PHE A 29 3.682 9.645 22.005 1.00 0.00 H new ATOM 0 HD2 PHE A 29 1.088 11.222 18.967 1.00 0.00 H new ATOM 0 HE1 PHE A 29 4.077 7.626 20.620 1.00 0.00 H new ATOM 0 HE2 PHE A 29 1.484 9.205 17.580 1.00 0.00 H new ATOM 0 HZ PHE A 29 2.976 7.404 18.408 1.00 0.00 H new ATOM 482 N GLN A 30 2.592 10.820 24.543 1.00 0.00 N ATOM 483 CA GLN A 30 3.301 9.852 25.430 1.00 0.00 C ATOM 484 C GLN A 30 2.301 8.977 26.193 1.00 0.00 C ATOM 485 O GLN A 30 2.681 8.074 26.912 1.00 0.00 O ATOM 486 CB GLN A 30 4.099 10.722 26.401 1.00 0.00 C ATOM 487 CG GLN A 30 5.225 11.428 25.645 1.00 0.00 C ATOM 488 CD GLN A 30 6.387 11.705 26.601 1.00 0.00 C ATOM 489 OE1 GLN A 30 6.935 10.795 27.189 1.00 0.00 O ATOM 490 NE2 GLN A 30 6.785 12.934 26.782 1.00 0.00 N ATOM 0 H GLN A 30 2.665 11.798 24.823 1.00 0.00 H new ATOM 0 HA GLN A 30 3.938 9.172 24.864 1.00 0.00 H new ATOM 0 HB2 GLN A 30 3.445 11.457 26.870 1.00 0.00 H new ATOM 0 HB3 GLN A 30 4.513 10.108 27.201 1.00 0.00 H new ATOM 0 HG2 GLN A 30 5.563 10.809 24.814 1.00 0.00 H new ATOM 0 HG3 GLN A 30 4.861 12.362 25.218 1.00 0.00 H new ATOM 0 HE21 GLN A 30 6.324 13.698 26.287 1.00 0.00 H new ATOM 0 HE22 GLN A 30 7.557 13.131 27.418 1.00 0.00 H new ATOM 499 N SER A 31 1.030 9.233 26.050 1.00 0.00 N ATOM 500 CA SER A 31 0.023 8.406 26.781 1.00 0.00 C ATOM 501 C SER A 31 -1.234 8.211 25.928 1.00 0.00 C ATOM 502 O SER A 31 -1.489 8.951 25.000 1.00 0.00 O ATOM 503 CB SER A 31 -0.306 9.206 28.042 1.00 0.00 C ATOM 504 OG SER A 31 0.889 9.463 28.763 1.00 0.00 O ATOM 0 H SER A 31 0.645 9.973 25.463 1.00 0.00 H new ATOM 0 HA SER A 31 0.402 7.411 27.013 1.00 0.00 H new ATOM 0 HB2 SER A 31 -0.791 10.145 27.774 1.00 0.00 H new ATOM 0 HB3 SER A 31 -1.007 8.651 28.665 1.00 0.00 H new ATOM 0 HG SER A 31 0.680 9.977 29.571 1.00 0.00 H new ATOM 510 N LEU A 32 -2.027 7.220 26.244 1.00 0.00 N ATOM 511 CA LEU A 32 -3.271 6.983 25.456 1.00 0.00 C ATOM 512 C LEU A 32 -4.183 8.203 25.548 1.00 0.00 C ATOM 513 O LEU A 32 -4.509 8.825 24.557 1.00 0.00 O ATOM 514 CB LEU A 32 -3.937 5.773 26.108 1.00 0.00 C ATOM 515 CG LEU A 32 -4.687 4.969 25.046 1.00 0.00 C ATOM 516 CD1 LEU A 32 -5.027 3.584 25.597 1.00 0.00 C ATOM 517 CD2 LEU A 32 -5.979 5.700 24.672 1.00 0.00 C ATOM 0 H LEU A 32 -1.867 6.567 27.011 1.00 0.00 H new ATOM 0 HA LEU A 32 -3.063 6.810 24.400 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.186 5.147 26.590 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -4.627 6.100 26.886 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.059 4.863 24.162 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -5.562 3.012 24.839 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -4.108 3.063 25.864 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -5.654 3.689 26.482 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -6.515 5.128 23.915 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.606 5.807 25.557 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -5.737 6.687 24.277 1.00 0.00 H new ATOM 529 N ASP A 33 -4.588 8.556 26.735 1.00 0.00 N ATOM 530 CA ASP A 33 -5.467 9.746 26.888 1.00 0.00 C ATOM 531 C ASP A 33 -4.831 10.917 26.153 1.00 0.00 C ATOM 532 O ASP A 33 -5.500 11.714 25.526 1.00 0.00 O ATOM 533 CB ASP A 33 -5.526 10.014 28.392 1.00 0.00 C ATOM 534 CG ASP A 33 -6.629 11.033 28.687 1.00 0.00 C ATOM 535 OD1 ASP A 33 -7.308 11.428 27.753 1.00 0.00 O ATOM 536 OD2 ASP A 33 -6.775 11.402 29.841 1.00 0.00 O ATOM 0 H ASP A 33 -4.350 8.074 27.602 1.00 0.00 H new ATOM 0 HA ASP A 33 -6.466 9.597 26.478 1.00 0.00 H new ATOM 0 HB2 ASP A 33 -5.720 9.086 28.930 1.00 0.00 H new ATOM 0 HB3 ASP A 33 -4.565 10.391 28.743 1.00 0.00 H new ATOM 541 N GLY A 34 -3.532 11.010 26.207 1.00 0.00 N ATOM 542 CA GLY A 34 -2.840 12.109 25.491 1.00 0.00 C ATOM 543 C GLY A 34 -2.893 11.810 23.996 1.00 0.00 C ATOM 544 O GLY A 34 -3.098 12.686 23.183 1.00 0.00 O ATOM 0 H GLY A 34 -2.922 10.371 26.717 1.00 0.00 H new ATOM 0 HA2 GLY A 34 -3.320 13.064 25.705 1.00 0.00 H new ATOM 0 HA3 GLY A 34 -1.806 12.190 25.826 1.00 0.00 H new ATOM 548 N ILE A 35 -2.724 10.571 23.633 1.00 0.00 N ATOM 549 CA ILE A 35 -2.779 10.202 22.192 1.00 0.00 C ATOM 550 C ILE A 35 -4.148 10.576 21.618 1.00 0.00 C ATOM 551 O ILE A 35 -4.265 10.991 20.482 1.00 0.00 O ATOM 552 CB ILE A 35 -2.556 8.683 22.166 1.00 0.00 C ATOM 553 CG1 ILE A 35 -1.056 8.395 22.098 1.00 0.00 C ATOM 554 CG2 ILE A 35 -3.242 8.063 20.942 1.00 0.00 C ATOM 555 CD1 ILE A 35 -0.535 8.750 20.705 1.00 0.00 C ATOM 0 H ILE A 35 -2.550 9.796 24.273 1.00 0.00 H new ATOM 0 HA ILE A 35 -2.034 10.722 21.589 1.00 0.00 H new ATOM 0 HB ILE A 35 -2.982 8.248 23.070 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.528 8.975 22.855 1.00 0.00 H new ATOM 0 HG13 ILE A 35 -0.866 7.343 22.313 1.00 0.00 H new ATOM 0 HG21 ILE A 35 -3.075 6.986 20.938 1.00 0.00 H new ATOM 0 HG22 ILE A 35 -4.313 8.264 20.984 1.00 0.00 H new ATOM 0 HG23 ILE A 35 -2.827 8.498 20.033 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.534 8.546 20.654 1.00 0.00 H new ATOM 0 HD12 ILE A 35 -1.055 8.150 19.958 1.00 0.00 H new ATOM 0 HD13 ILE A 35 -0.712 9.807 20.509 1.00 0.00 H new ATOM 567 N MET A 36 -5.184 10.429 22.396 1.00 0.00 N ATOM 568 CA MET A 36 -6.544 10.774 21.893 1.00 0.00 C ATOM 569 C MET A 36 -6.565 12.208 21.355 1.00 0.00 C ATOM 570 O MET A 36 -6.929 12.446 20.220 1.00 0.00 O ATOM 571 CB MET A 36 -7.461 10.651 23.108 1.00 0.00 C ATOM 572 CG MET A 36 -7.718 9.173 23.407 1.00 0.00 C ATOM 573 SD MET A 36 -8.506 8.393 21.976 1.00 0.00 S ATOM 574 CE MET A 36 -7.045 7.514 21.368 1.00 0.00 C ATOM 0 H MET A 36 -5.149 10.086 23.356 1.00 0.00 H new ATOM 0 HA MET A 36 -6.855 10.122 21.077 1.00 0.00 H new ATOM 0 HB2 MET A 36 -7.004 11.133 23.972 1.00 0.00 H new ATOM 0 HB3 MET A 36 -8.404 11.164 22.918 1.00 0.00 H new ATOM 0 HG2 MET A 36 -6.779 8.669 23.637 1.00 0.00 H new ATOM 0 HG3 MET A 36 -8.356 9.075 24.285 1.00 0.00 H new ATOM 0 HE1 MET A 36 -7.164 7.301 20.306 1.00 0.00 H new ATOM 0 HE2 MET A 36 -6.160 8.133 21.517 1.00 0.00 H new ATOM 0 HE3 MET A 36 -6.930 6.578 21.915 1.00 0.00 H new ATOM 584 N PHE A 37 -6.183 13.165 22.157 1.00 0.00 N ATOM 585 CA PHE A 37 -6.190 14.578 21.684 1.00 0.00 C ATOM 586 C PHE A 37 -5.604 14.653 20.263 1.00 0.00 C ATOM 587 O PHE A 37 -6.218 15.185 19.361 1.00 0.00 O ATOM 588 CB PHE A 37 -5.354 15.351 22.731 1.00 0.00 C ATOM 589 CG PHE A 37 -4.212 16.109 22.088 1.00 0.00 C ATOM 590 CD1 PHE A 37 -2.998 15.463 21.834 1.00 0.00 C ATOM 591 CD2 PHE A 37 -4.370 17.456 21.744 1.00 0.00 C ATOM 592 CE1 PHE A 37 -1.946 16.158 21.236 1.00 0.00 C ATOM 593 CE2 PHE A 37 -3.317 18.152 21.143 1.00 0.00 C ATOM 594 CZ PHE A 37 -2.104 17.500 20.889 1.00 0.00 C ATOM 0 H PHE A 37 -5.867 13.029 23.117 1.00 0.00 H new ATOM 0 HA PHE A 37 -7.188 15.009 21.608 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -5.997 16.049 23.267 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -4.958 14.652 23.468 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -2.874 14.424 22.101 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -5.305 17.958 21.943 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -1.009 15.657 21.042 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -3.439 19.191 20.875 1.00 0.00 H new ATOM 0 HZ PHE A 37 -1.290 18.037 20.424 1.00 0.00 H new ATOM 604 N ILE A 38 -4.434 14.115 20.049 1.00 0.00 N ATOM 605 CA ILE A 38 -3.842 14.160 18.682 1.00 0.00 C ATOM 606 C ILE A 38 -4.854 13.642 17.661 1.00 0.00 C ATOM 607 O ILE A 38 -4.946 14.135 16.555 1.00 0.00 O ATOM 608 CB ILE A 38 -2.620 13.244 18.739 1.00 0.00 C ATOM 609 CG1 ILE A 38 -1.526 13.907 19.581 1.00 0.00 C ATOM 610 CG2 ILE A 38 -2.101 13.005 17.320 1.00 0.00 C ATOM 611 CD1 ILE A 38 -0.197 13.175 19.376 1.00 0.00 C ATOM 0 H ILE A 38 -3.866 13.649 20.757 1.00 0.00 H new ATOM 0 HA ILE A 38 -3.570 15.172 18.383 1.00 0.00 H new ATOM 0 HB ILE A 38 -2.896 12.291 19.191 1.00 0.00 H new ATOM 0 HG12 ILE A 38 -1.422 14.955 19.298 1.00 0.00 H new ATOM 0 HG13 ILE A 38 -1.804 13.887 20.635 1.00 0.00 H new ATOM 0 HG21 ILE A 38 -1.229 12.352 17.357 1.00 0.00 H new ATOM 0 HG22 ILE A 38 -2.881 12.535 16.721 1.00 0.00 H new ATOM 0 HG23 ILE A 38 -1.822 13.957 16.869 1.00 0.00 H new ATOM 0 HD11 ILE A 38 0.577 13.651 19.977 1.00 0.00 H new ATOM 0 HD12 ILE A 38 -0.304 12.134 19.681 1.00 0.00 H new ATOM 0 HD13 ILE A 38 0.083 13.218 18.324 1.00 0.00 H new ATOM 623 N ASN A 39 -5.618 12.651 18.026 1.00 0.00 N ATOM 624 CA ASN A 39 -6.630 12.101 17.080 1.00 0.00 C ATOM 625 C ASN A 39 -7.759 13.115 16.879 1.00 0.00 C ATOM 626 O ASN A 39 -8.353 13.200 15.822 1.00 0.00 O ATOM 627 CB ASN A 39 -7.157 10.834 17.753 1.00 0.00 C ATOM 628 CG ASN A 39 -5.977 9.975 18.213 1.00 0.00 C ATOM 629 OD1 ASN A 39 -6.112 9.168 19.110 1.00 0.00 O ATOM 630 ND2 ASN A 39 -4.817 10.116 17.631 1.00 0.00 N ATOM 0 H ASN A 39 -5.586 12.197 18.939 1.00 0.00 H new ATOM 0 HA ASN A 39 -6.210 11.890 16.097 1.00 0.00 H new ATOM 0 HB2 ASN A 39 -7.785 11.096 18.605 1.00 0.00 H new ATOM 0 HB3 ASN A 39 -7.781 10.272 17.058 1.00 0.00 H new ATOM 0 HD21 ASN A 39 -4.024 9.548 17.930 1.00 0.00 H new ATOM 0 HD22 ASN A 39 -4.704 10.794 16.877 1.00 0.00 H new ATOM 637 N LYS A 40 -8.054 13.888 17.886 1.00 0.00 N ATOM 638 CA LYS A 40 -9.138 14.903 17.757 1.00 0.00 C ATOM 639 C LYS A 40 -8.538 16.260 17.383 1.00 0.00 C ATOM 640 O LYS A 40 -9.231 17.163 16.963 1.00 0.00 O ATOM 641 CB LYS A 40 -9.789 14.966 19.139 1.00 0.00 C ATOM 642 CG LYS A 40 -10.651 13.721 19.357 1.00 0.00 C ATOM 643 CD LYS A 40 -11.056 13.637 20.829 1.00 0.00 C ATOM 644 CE LYS A 40 -11.344 12.180 21.196 1.00 0.00 C ATOM 645 NZ LYS A 40 -12.053 12.249 22.505 1.00 0.00 N ATOM 0 H LYS A 40 -7.591 13.861 18.794 1.00 0.00 H new ATOM 0 HA LYS A 40 -9.859 14.646 16.981 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -9.022 15.029 19.911 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -10.401 15.864 19.223 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -11.539 13.764 18.726 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -10.098 12.827 19.069 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -10.259 14.031 21.460 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -11.939 14.250 21.010 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -11.960 11.696 20.438 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -10.423 11.603 21.275 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -12.285 11.287 22.825 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -11.440 12.709 23.208 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -12.929 12.799 22.397 1.00 0.00 H new ATOM 659 N CYS A 41 -7.251 16.405 17.534 1.00 0.00 N ATOM 660 CA CYS A 41 -6.599 17.699 17.187 1.00 0.00 C ATOM 661 C CYS A 41 -6.940 18.092 15.751 1.00 0.00 C ATOM 662 O CYS A 41 -7.699 19.009 15.509 1.00 0.00 O ATOM 663 CB CYS A 41 -5.101 17.428 17.322 1.00 0.00 C ATOM 664 SG CYS A 41 -4.168 18.835 16.672 1.00 0.00 S ATOM 0 H CYS A 41 -6.622 15.682 17.883 1.00 0.00 H new ATOM 0 HA CYS A 41 -6.930 18.516 17.828 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -4.844 17.261 18.368 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -4.835 16.521 16.780 1.00 0.00 H new ATOM 669 N ALA A 42 -6.384 17.401 14.797 1.00 0.00 N ATOM 670 CA ALA A 42 -6.673 17.730 13.372 1.00 0.00 C ATOM 671 C ALA A 42 -8.164 17.542 13.079 1.00 0.00 C ATOM 672 O ALA A 42 -8.749 18.259 12.293 1.00 0.00 O ATOM 673 CB ALA A 42 -5.836 16.743 12.557 1.00 0.00 C ATOM 0 H ALA A 42 -5.741 16.622 14.941 1.00 0.00 H new ATOM 0 HA ALA A 42 -6.430 18.764 13.130 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.995 16.922 11.494 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -4.781 16.879 12.794 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -6.135 15.724 12.802 1.00 0.00 H new ATOM 679 N THR A 43 -8.784 16.582 13.710 1.00 0.00 N ATOM 680 CA THR A 43 -10.236 16.350 13.472 1.00 0.00 C ATOM 681 C THR A 43 -11.048 17.525 14.018 1.00 0.00 C ATOM 682 O THR A 43 -11.776 18.177 13.298 1.00 0.00 O ATOM 683 CB THR A 43 -10.564 15.068 14.239 1.00 0.00 C ATOM 684 OG1 THR A 43 -9.670 14.038 13.838 1.00 0.00 O ATOM 685 CG2 THR A 43 -12.002 14.644 13.939 1.00 0.00 C ATOM 0 H THR A 43 -8.347 15.949 14.380 1.00 0.00 H new ATOM 0 HA THR A 43 -10.475 16.260 12.412 1.00 0.00 H new ATOM 0 HB THR A 43 -10.458 15.247 15.309 1.00 0.00 H new ATOM 0 HG1 THR A 43 -9.443 13.482 14.612 1.00 0.00 H new ATOM 0 HG21 THR A 43 -12.234 13.730 14.486 1.00 0.00 H new ATOM 0 HG22 THR A 43 -12.686 15.435 14.247 1.00 0.00 H new ATOM 0 HG23 THR A 43 -12.113 14.464 12.870 1.00 0.00 H new ATOM 693 N CYS A 44 -10.925 17.805 15.286 1.00 0.00 N ATOM 694 CA CYS A 44 -11.687 18.941 15.875 1.00 0.00 C ATOM 695 C CYS A 44 -11.445 20.211 15.057 1.00 0.00 C ATOM 696 O CYS A 44 -12.277 21.095 15.001 1.00 0.00 O ATOM 697 CB CYS A 44 -11.136 19.099 17.291 1.00 0.00 C ATOM 698 SG CYS A 44 -11.948 20.499 18.101 1.00 0.00 S ATOM 0 H CYS A 44 -10.330 17.296 15.940 1.00 0.00 H new ATOM 0 HA CYS A 44 -12.762 18.763 15.878 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -11.305 18.186 17.862 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -10.058 19.259 17.258 1.00 0.00 H new ATOM 0 HG CYS A 44 -12.556 21.223 17.209 1.00 0.00 H new ATOM 703 N LYS A 45 -10.311 20.309 14.417 1.00 0.00 N ATOM 704 CA LYS A 45 -10.020 21.521 13.601 1.00 0.00 C ATOM 705 C LYS A 45 -11.002 21.610 12.430 1.00 0.00 C ATOM 706 O LYS A 45 -11.600 22.640 12.188 1.00 0.00 O ATOM 707 CB LYS A 45 -8.593 21.326 13.090 1.00 0.00 C ATOM 708 CG LYS A 45 -8.236 22.464 12.132 1.00 0.00 C ATOM 709 CD LYS A 45 -7.247 21.957 11.082 1.00 0.00 C ATOM 710 CE LYS A 45 -6.725 23.139 10.262 1.00 0.00 C ATOM 711 NZ LYS A 45 -5.692 22.552 9.362 1.00 0.00 N ATOM 0 H LYS A 45 -9.575 19.603 14.424 1.00 0.00 H new ATOM 0 HA LYS A 45 -10.121 22.441 14.176 1.00 0.00 H new ATOM 0 HB2 LYS A 45 -7.895 21.308 13.927 1.00 0.00 H new ATOM 0 HB3 LYS A 45 -8.505 20.366 12.581 1.00 0.00 H new ATOM 0 HG2 LYS A 45 -9.136 22.841 11.647 1.00 0.00 H new ATOM 0 HG3 LYS A 45 -7.800 23.296 12.685 1.00 0.00 H new ATOM 0 HD2 LYS A 45 -6.418 21.442 11.567 1.00 0.00 H new ATOM 0 HD3 LYS A 45 -7.733 21.233 10.428 1.00 0.00 H new ATOM 0 HE2 LYS A 45 -7.526 23.609 9.691 1.00 0.00 H new ATOM 0 HE3 LYS A 45 -6.298 23.909 10.905 1.00 0.00 H new ATOM 0 HZ1 LYS A 45 -5.285 23.301 8.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 45 -4.940 22.118 9.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 45 -6.129 21.827 8.758 1.00 0.00 H new ATOM 725 N MET A 46 -11.175 20.539 11.703 1.00 0.00 N ATOM 726 CA MET A 46 -12.121 20.572 10.551 1.00 0.00 C ATOM 727 C MET A 46 -13.546 20.812 11.052 1.00 0.00 C ATOM 728 O MET A 46 -14.398 21.293 10.330 1.00 0.00 O ATOM 729 CB MET A 46 -12.002 19.196 9.890 1.00 0.00 C ATOM 730 CG MET A 46 -12.514 18.111 10.839 1.00 0.00 C ATOM 731 SD MET A 46 -13.648 17.017 9.946 1.00 0.00 S ATOM 732 CE MET A 46 -12.428 16.292 8.825 1.00 0.00 C ATOM 0 H MET A 46 -10.705 19.647 11.856 1.00 0.00 H new ATOM 0 HA MET A 46 -11.891 21.374 9.849 1.00 0.00 H new ATOM 0 HB2 MET A 46 -12.575 19.179 8.963 1.00 0.00 H new ATOM 0 HB3 MET A 46 -10.963 18.999 9.627 1.00 0.00 H new ATOM 0 HG2 MET A 46 -11.678 17.538 11.239 1.00 0.00 H new ATOM 0 HG3 MET A 46 -13.024 18.566 11.688 1.00 0.00 H new ATOM 0 HE1 MET A 46 -12.859 15.419 8.334 1.00 0.00 H new ATOM 0 HE2 MET A 46 -12.142 17.028 8.073 1.00 0.00 H new ATOM 0 HE3 MET A 46 -11.547 15.991 9.392 1.00 0.00 H new ATOM 742 N ILE A 47 -13.810 20.489 12.288 1.00 0.00 N ATOM 743 CA ILE A 47 -15.178 20.707 12.839 1.00 0.00 C ATOM 744 C ILE A 47 -15.557 22.182 12.704 1.00 0.00 C ATOM 745 O ILE A 47 -16.677 22.521 12.380 1.00 0.00 O ATOM 746 CB ILE A 47 -15.087 20.312 14.315 1.00 0.00 C ATOM 747 CG1 ILE A 47 -14.656 18.848 14.431 1.00 0.00 C ATOM 748 CG2 ILE A 47 -16.455 20.493 14.976 1.00 0.00 C ATOM 749 CD1 ILE A 47 -15.712 17.953 13.781 1.00 0.00 C ATOM 0 H ILE A 47 -13.138 20.084 12.940 1.00 0.00 H new ATOM 0 HA ILE A 47 -15.935 20.125 12.313 1.00 0.00 H new ATOM 0 HB ILE A 47 -14.353 20.946 14.813 1.00 0.00 H new ATOM 0 HG12 ILE A 47 -13.691 18.702 13.945 1.00 0.00 H new ATOM 0 HG13 ILE A 47 -14.529 18.577 15.479 1.00 0.00 H new ATOM 0 HG21 ILE A 47 -16.391 20.212 16.027 1.00 0.00 H new ATOM 0 HG22 ILE A 47 -16.762 21.536 14.897 1.00 0.00 H new ATOM 0 HG23 ILE A 47 -17.188 19.860 14.475 1.00 0.00 H new ATOM 0 HD11 ILE A 47 -15.406 16.910 13.863 1.00 0.00 H new ATOM 0 HD12 ILE A 47 -16.668 18.091 14.287 1.00 0.00 H new ATOM 0 HD13 ILE A 47 -15.816 18.219 12.729 1.00 0.00 H new ATOM 761 N LEU A 48 -14.625 23.062 12.946 1.00 0.00 N ATOM 762 CA LEU A 48 -14.920 24.517 12.829 1.00 0.00 C ATOM 763 C LEU A 48 -15.040 24.901 11.354 1.00 0.00 C ATOM 764 O LEU A 48 -15.892 25.679 10.971 1.00 0.00 O ATOM 765 CB LEU A 48 -13.724 25.219 13.472 1.00 0.00 C ATOM 766 CG LEU A 48 -13.807 25.083 14.994 1.00 0.00 C ATOM 767 CD1 LEU A 48 -15.147 25.636 15.483 1.00 0.00 C ATOM 768 CD2 LEU A 48 -13.692 23.607 15.384 1.00 0.00 C ATOM 0 H LEU A 48 -13.669 22.835 13.220 1.00 0.00 H new ATOM 0 HA LEU A 48 -15.857 24.794 13.313 1.00 0.00 H new ATOM 0 HB2 LEU A 48 -12.794 24.782 13.108 1.00 0.00 H new ATOM 0 HB3 LEU A 48 -13.713 26.272 13.191 1.00 0.00 H new ATOM 0 HG LEU A 48 -12.992 25.644 15.453 1.00 0.00 H new ATOM 0 HD11 LEU A 48 -15.207 25.539 16.567 1.00 0.00 H new ATOM 0 HD12 LEU A 48 -15.229 26.687 15.207 1.00 0.00 H new ATOM 0 HD13 LEU A 48 -15.961 25.076 15.023 1.00 0.00 H new ATOM 0 HD21 LEU A 48 -13.751 23.511 16.468 1.00 0.00 H new ATOM 0 HD22 LEU A 48 -14.505 23.045 14.925 1.00 0.00 H new ATOM 0 HD23 LEU A 48 -12.737 23.212 15.037 1.00 0.00 H new