USER MOD reduce.3.24.130724 H: found=0, std=0, add=387, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 388 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 10 CYS SG : rot 180:sc= -3.01 USER MOD Set 1.2: A 56 CYS SG : rot 180:sc= 0.154 USER MOD Set 1.3: A 59 CYS SG : rot 90:sc= 1.04 USER MOD Single : A 8 LYS NZ :NH3+ -167:sc=-0.00656 (180deg=-0.147) USER MOD Single : A 13 CYS SG : rot 170:sc= -1.16 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -1.2 K(o=-1.2,f=0) USER MOD Single : A 39 GLN : amide:sc= -2.49! K(o=-2.5!,f=-0.066) USER MOD Single : A 40 LYS NZ :NH3+ -114:sc= -0.115 (180deg=-3.07!) USER MOD Single : A 49 THR OG1 : rot 180:sc= 0.024 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 149:sc= -1.75 (180deg=-3.23!) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0156 USER MOD Single : A 58 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 167:sc= -0.057 (180deg=-0.328) USER MOD Single : A 62 SER OG : rot 180:sc= 0 USER MOD Single : A 64 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00306) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 67 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 8 -15.808 0.421 -6.482 1.00 0.00 N ATOM 109 CA LYS A 8 -14.612 -0.288 -6.910 1.00 0.00 C ATOM 110 C LYS A 8 -13.522 0.736 -7.209 1.00 0.00 C ATOM 111 O LYS A 8 -13.177 0.989 -8.364 1.00 0.00 O ATOM 112 CB LYS A 8 -14.921 -1.160 -8.138 1.00 0.00 C ATOM 113 CG LYS A 8 -13.749 -2.000 -8.629 1.00 0.00 C ATOM 114 CD LYS A 8 -14.183 -2.965 -9.723 1.00 0.00 C ATOM 115 CE LYS A 8 -13.002 -3.714 -10.324 1.00 0.00 C ATOM 116 NZ LYS A 8 -12.106 -2.807 -11.094 1.00 0.00 N ATOM 0 HA LYS A 8 -14.264 -0.955 -6.121 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -15.751 -1.824 -7.896 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -15.255 -0.515 -8.951 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -12.963 -1.346 -9.008 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -13.324 -2.559 -7.795 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -14.896 -3.681 -9.313 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -14.700 -2.414 -10.508 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.434 -4.196 -9.528 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -13.368 -4.505 -10.979 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -11.446 -3.373 -11.665 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -12.677 -2.205 -11.721 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -11.568 -2.209 -10.435 1.00 0.00 H new ATOM 130 N ARG A 9 -13.018 1.354 -6.150 1.00 0.00 N ATOM 131 CA ARG A 9 -12.086 2.461 -6.269 1.00 0.00 C ATOM 132 C ARG A 9 -11.185 2.544 -5.044 1.00 0.00 C ATOM 133 O ARG A 9 -11.422 1.872 -4.042 1.00 0.00 O ATOM 134 CB ARG A 9 -12.863 3.770 -6.397 1.00 0.00 C ATOM 135 CG ARG A 9 -13.917 3.948 -5.310 1.00 0.00 C ATOM 136 CD ARG A 9 -14.418 5.380 -5.223 1.00 0.00 C ATOM 137 NE ARG A 9 -14.983 5.861 -6.480 1.00 0.00 N ATOM 138 CZ ARG A 9 -15.143 7.154 -6.768 1.00 0.00 C ATOM 139 NH1 ARG A 9 -14.852 8.083 -5.865 1.00 0.00 N ATOM 140 NH2 ARG A 9 -15.607 7.522 -7.953 1.00 0.00 N ATOM 0 H ARG A 9 -13.244 1.101 -5.188 1.00 0.00 H new ATOM 0 HA ARG A 9 -11.470 2.297 -7.153 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -12.164 4.606 -6.358 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.347 3.805 -7.373 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.757 3.283 -5.509 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.498 3.653 -4.348 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -15.174 5.448 -4.441 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.595 6.030 -4.928 1.00 0.00 H new ATOM 0 HE ARG A 9 -15.271 5.172 -7.175 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -14.504 7.810 -4.946 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -14.976 9.070 -6.090 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.844 6.816 -8.650 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -15.728 8.512 -8.169 1.00 0.00 H new ATOM 154 N CYS A 10 -10.160 3.379 -5.134 1.00 0.00 N ATOM 155 CA CYS A 10 -9.316 3.692 -3.991 1.00 0.00 C ATOM 156 C CYS A 10 -10.113 4.516 -2.990 1.00 0.00 C ATOM 157 O CYS A 10 -10.700 5.534 -3.355 1.00 0.00 O ATOM 158 CB CYS A 10 -8.081 4.470 -4.453 1.00 0.00 C ATOM 159 SG CYS A 10 -6.976 4.988 -3.119 1.00 0.00 S ATOM 0 H CYS A 10 -9.892 3.855 -5.995 1.00 0.00 H new ATOM 0 HA CYS A 10 -8.987 2.768 -3.515 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.519 3.852 -5.153 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -8.408 5.354 -5.000 1.00 0.00 H new ATOM 0 HG CYS A 10 -5.965 5.635 -3.619 1.00 0.00 H new ATOM 165 N GLU A 11 -10.130 4.086 -1.738 1.00 0.00 N ATOM 166 CA GLU A 11 -10.929 4.754 -0.713 1.00 0.00 C ATOM 167 C GLU A 11 -10.289 6.078 -0.306 1.00 0.00 C ATOM 168 O GLU A 11 -10.927 6.927 0.314 1.00 0.00 O ATOM 169 CB GLU A 11 -11.104 3.843 0.509 1.00 0.00 C ATOM 170 CG GLU A 11 -11.707 2.490 0.164 1.00 0.00 C ATOM 171 CD GLU A 11 -12.044 1.646 1.381 1.00 0.00 C ATOM 172 OE1 GLU A 11 -11.125 1.039 1.976 1.00 0.00 O ATOM 173 OE2 GLU A 11 -13.244 1.541 1.712 1.00 0.00 O ATOM 0 H GLU A 11 -9.602 3.280 -1.404 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.913 4.966 -1.131 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -10.134 3.691 0.983 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.741 4.343 1.239 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.613 2.644 -0.423 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.008 1.940 -0.467 1.00 0.00 H new ATOM 180 N VAL A 12 -9.030 6.256 -0.676 1.00 0.00 N ATOM 181 CA VAL A 12 -8.301 7.470 -0.342 1.00 0.00 C ATOM 182 C VAL A 12 -8.655 8.616 -1.294 1.00 0.00 C ATOM 183 O VAL A 12 -9.115 9.674 -0.865 1.00 0.00 O ATOM 184 CB VAL A 12 -6.777 7.227 -0.383 1.00 0.00 C ATOM 185 CG1 VAL A 12 -6.012 8.492 -0.023 1.00 0.00 C ATOM 186 CG2 VAL A 12 -6.391 6.088 0.549 1.00 0.00 C ATOM 0 H VAL A 12 -8.491 5.574 -1.209 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.595 7.751 0.669 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.509 6.948 -1.402 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -4.941 8.292 -0.060 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.259 9.281 -0.733 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.288 8.810 0.982 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.313 5.932 0.506 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -6.681 6.339 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -6.902 5.176 0.240 1.00 0.00 H new ATOM 196 N CYS A 13 -8.446 8.399 -2.588 1.00 0.00 N ATOM 197 CA CYS A 13 -8.642 9.455 -3.576 1.00 0.00 C ATOM 198 C CYS A 13 -9.965 9.287 -4.319 1.00 0.00 C ATOM 199 O CYS A 13 -10.637 10.270 -4.629 1.00 0.00 O ATOM 200 CB CYS A 13 -7.473 9.475 -4.567 1.00 0.00 C ATOM 201 SG CYS A 13 -7.508 10.860 -5.732 1.00 0.00 S ATOM 0 H CYS A 13 -8.142 7.506 -2.976 1.00 0.00 H new ATOM 0 HA CYS A 13 -8.677 10.407 -3.047 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.538 9.510 -4.008 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -7.473 8.542 -5.130 1.00 0.00 H new ATOM 0 HG CYS A 13 -6.382 10.911 -6.379 1.00 0.00 H new ATOM 207 N GLY A 14 -10.351 8.047 -4.579 1.00 0.00 N ATOM 208 CA GLY A 14 -11.557 7.791 -5.342 1.00 0.00 C ATOM 209 C GLY A 14 -11.265 7.385 -6.773 1.00 0.00 C ATOM 210 O GLY A 14 -12.171 7.282 -7.597 1.00 0.00 O ATOM 0 H GLY A 14 -9.851 7.212 -4.275 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -12.131 7.003 -4.854 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -12.180 8.686 -5.342 1.00 0.00 H new ATOM 214 N LYS A 15 -9.994 7.156 -7.071 1.00 0.00 N ATOM 215 CA LYS A 15 -9.591 6.765 -8.415 1.00 0.00 C ATOM 216 C LYS A 15 -9.673 5.252 -8.572 1.00 0.00 C ATOM 217 O LYS A 15 -9.502 4.509 -7.598 1.00 0.00 O ATOM 218 CB LYS A 15 -8.174 7.263 -8.713 1.00 0.00 C ATOM 219 CG LYS A 15 -8.012 8.757 -8.485 1.00 0.00 C ATOM 220 CD LYS A 15 -6.633 9.258 -8.889 1.00 0.00 C ATOM 221 CE LYS A 15 -6.451 9.252 -10.399 1.00 0.00 C ATOM 222 NZ LYS A 15 -5.216 9.970 -10.810 1.00 0.00 N ATOM 0 H LYS A 15 -9.227 7.234 -6.404 1.00 0.00 H new ATOM 0 HA LYS A 15 -10.273 7.223 -9.131 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -7.465 6.725 -8.083 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -7.922 7.029 -9.747 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -8.772 9.293 -9.054 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -8.184 8.982 -7.432 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.488 10.269 -8.509 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.869 8.632 -8.428 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -6.409 8.223 -10.756 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -7.316 9.718 -10.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -5.128 9.944 -11.846 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -5.267 10.959 -10.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -4.388 9.510 -10.380 1.00 0.00 H new ATOM 236 N ALA A 16 -9.939 4.805 -9.791 1.00 0.00 N ATOM 237 CA ALA A 16 -10.122 3.388 -10.071 1.00 0.00 C ATOM 238 C ALA A 16 -8.798 2.627 -10.020 1.00 0.00 C ATOM 239 O ALA A 16 -7.747 3.155 -10.391 1.00 0.00 O ATOM 240 CB ALA A 16 -10.787 3.201 -11.427 1.00 0.00 C ATOM 0 H ALA A 16 -10.033 5.409 -10.608 1.00 0.00 H new ATOM 0 HA ALA A 16 -10.769 2.977 -9.296 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -10.918 2.137 -11.624 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -11.760 3.692 -11.426 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -10.160 3.639 -12.203 1.00 0.00 H new ATOM 246 N PRO A 17 -8.840 1.379 -9.537 1.00 0.00 N ATOM 247 CA PRO A 17 -7.673 0.513 -9.453 1.00 0.00 C ATOM 248 C PRO A 17 -7.526 -0.424 -10.655 1.00 0.00 C ATOM 249 O PRO A 17 -8.513 -0.941 -11.183 1.00 0.00 O ATOM 250 CB PRO A 17 -7.977 -0.286 -8.191 1.00 0.00 C ATOM 251 CG PRO A 17 -9.466 -0.432 -8.180 1.00 0.00 C ATOM 252 CD PRO A 17 -10.033 0.719 -8.980 1.00 0.00 C ATOM 0 HA PRO A 17 -6.738 1.072 -9.438 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -7.484 -1.258 -8.210 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -7.624 0.233 -7.300 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -9.762 -1.386 -8.615 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -9.847 -0.416 -7.159 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -10.701 0.369 -9.767 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -10.609 1.398 -8.351 1.00 0.00 H new ATOM 260 N ARG A 18 -6.288 -0.630 -11.086 1.00 0.00 N ATOM 261 CA ARG A 18 -5.995 -1.602 -12.135 1.00 0.00 C ATOM 262 C ARG A 18 -5.017 -2.656 -11.637 1.00 0.00 C ATOM 263 O ARG A 18 -4.734 -3.624 -12.341 1.00 0.00 O ATOM 264 CB ARG A 18 -5.419 -0.926 -13.379 1.00 0.00 C ATOM 265 CG ARG A 18 -6.468 -0.405 -14.344 1.00 0.00 C ATOM 266 CD ARG A 18 -5.844 -0.104 -15.696 1.00 0.00 C ATOM 267 NE ARG A 18 -5.141 -1.270 -16.233 1.00 0.00 N ATOM 268 CZ ARG A 18 -4.057 -1.206 -17.007 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.600 -0.030 -17.424 1.00 0.00 N ATOM 270 NH2 ARG A 18 -3.439 -2.321 -17.374 1.00 0.00 N ATOM 0 H ARG A 18 -5.470 -0.138 -10.726 1.00 0.00 H new ATOM 0 HA ARG A 18 -6.937 -2.080 -12.402 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -4.784 -0.097 -13.067 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -4.780 -1.637 -13.903 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -7.263 -1.142 -14.460 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -6.927 0.497 -13.940 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -6.620 0.208 -16.395 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -5.148 0.729 -15.599 1.00 0.00 H new ATOM 0 HE ARG A 18 -5.505 -2.194 -15.999 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -4.079 0.829 -17.152 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -2.770 0.014 -18.016 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.793 -3.226 -17.064 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.610 -2.273 -17.966 1.00 0.00 H new ATOM 560 N PRO A 36 -9.794 -7.888 -5.470 1.00 0.00 N ATOM 561 CA PRO A 36 -9.749 -7.506 -6.888 1.00 0.00 C ATOM 562 C PRO A 36 -9.270 -6.071 -7.124 1.00 0.00 C ATOM 563 O PRO A 36 -10.023 -5.112 -6.935 1.00 0.00 O ATOM 564 CB PRO A 36 -11.199 -7.672 -7.365 1.00 0.00 C ATOM 565 CG PRO A 36 -12.014 -7.848 -6.127 1.00 0.00 C ATOM 566 CD PRO A 36 -11.097 -8.460 -5.111 1.00 0.00 C ATOM 0 HA PRO A 36 -9.032 -8.122 -7.430 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -11.528 -6.799 -7.929 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -11.298 -8.534 -8.025 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -12.402 -6.892 -5.776 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -12.874 -8.491 -6.314 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.388 -8.199 -4.093 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -11.093 -9.548 -5.172 1.00 0.00 H new ATOM 574 N ASN A 37 -7.990 -5.950 -7.493 1.00 0.00 N ATOM 575 CA ASN A 37 -7.377 -4.683 -7.919 1.00 0.00 C ATOM 576 C ASN A 37 -7.183 -3.706 -6.759 1.00 0.00 C ATOM 577 O ASN A 37 -6.534 -2.670 -6.916 1.00 0.00 O ATOM 578 CB ASN A 37 -8.197 -4.010 -9.030 1.00 0.00 C ATOM 579 CG ASN A 37 -8.379 -4.888 -10.254 1.00 0.00 C ATOM 580 OD1 ASN A 37 -9.381 -5.591 -10.388 1.00 0.00 O ATOM 581 ND2 ASN A 37 -7.408 -4.863 -11.152 1.00 0.00 N ATOM 0 H ASN A 37 -7.341 -6.737 -7.505 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.392 -4.941 -8.308 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -9.177 -3.739 -8.636 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.705 -3.083 -9.325 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.474 -5.439 -11.991 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -6.593 -4.267 -11.006 1.00 0.00 H new ATOM 588 N LEU A 38 -7.723 -4.037 -5.596 1.00 0.00 N ATOM 589 CA LEU A 38 -7.669 -3.140 -4.453 1.00 0.00 C ATOM 590 C LEU A 38 -6.894 -3.746 -3.299 1.00 0.00 C ATOM 591 O LEU A 38 -7.219 -4.829 -2.808 1.00 0.00 O ATOM 592 CB LEU A 38 -9.078 -2.768 -3.990 1.00 0.00 C ATOM 593 CG LEU A 38 -9.751 -1.673 -4.812 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.212 -1.532 -4.421 1.00 0.00 C ATOM 595 CD2 LEU A 38 -9.017 -0.351 -4.621 1.00 0.00 C ATOM 0 H LEU A 38 -8.203 -4.919 -5.419 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.148 -2.239 -4.776 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.703 -3.661 -4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -9.031 -2.445 -2.950 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.706 -1.950 -5.865 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.674 -0.746 -5.018 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.729 -2.475 -4.599 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.283 -1.274 -3.364 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.505 0.425 -5.212 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -9.038 -0.072 -3.568 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -7.983 -0.459 -4.947 1.00 0.00 H new ATOM 607 N GLN A 39 -5.876 -3.030 -2.863 1.00 0.00 N ATOM 608 CA GLN A 39 -5.084 -3.448 -1.722 1.00 0.00 C ATOM 609 C GLN A 39 -5.418 -2.606 -0.504 1.00 0.00 C ATOM 610 O GLN A 39 -5.082 -1.425 -0.438 1.00 0.00 O ATOM 611 CB GLN A 39 -3.586 -3.360 -2.029 1.00 0.00 C ATOM 612 CG GLN A 39 -3.033 -4.582 -2.749 1.00 0.00 C ATOM 613 CD GLN A 39 -2.707 -5.735 -1.805 1.00 0.00 C ATOM 614 OE1 GLN A 39 -1.834 -6.552 -2.091 1.00 0.00 O ATOM 615 NE2 GLN A 39 -3.382 -5.793 -0.663 1.00 0.00 N ATOM 0 H GLN A 39 -5.576 -2.151 -3.284 1.00 0.00 H new ATOM 0 HA GLN A 39 -5.329 -4.488 -1.509 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.401 -2.476 -2.639 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -3.041 -3.223 -1.095 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.759 -4.920 -3.489 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -2.132 -4.299 -3.293 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -4.100 -5.098 -0.459 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -3.183 -6.533 0.010 1.00 0.00 H new ATOM 624 N LYS A 40 -6.111 -3.205 0.446 1.00 0.00 N ATOM 625 CA LYS A 40 -6.383 -2.534 1.700 1.00 0.00 C ATOM 626 C LYS A 40 -5.122 -2.559 2.553 1.00 0.00 C ATOM 627 O LYS A 40 -4.719 -3.609 3.057 1.00 0.00 O ATOM 628 CB LYS A 40 -7.565 -3.193 2.422 1.00 0.00 C ATOM 629 CG LYS A 40 -7.859 -2.600 3.791 1.00 0.00 C ATOM 630 CD LYS A 40 -9.170 -3.120 4.365 1.00 0.00 C ATOM 631 CE LYS A 40 -10.379 -2.372 3.816 1.00 0.00 C ATOM 632 NZ LYS A 40 -10.503 -1.006 4.398 1.00 0.00 N ATOM 0 H LYS A 40 -6.493 -4.148 0.373 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.663 -1.497 1.512 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -8.455 -3.102 1.799 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.361 -4.258 2.534 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -7.043 -2.840 4.473 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -7.902 -1.514 3.715 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -9.268 -4.181 4.137 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -9.151 -3.027 5.451 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -10.297 -2.298 2.732 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -11.284 -2.940 4.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -11.364 -0.953 4.979 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -9.673 -0.804 4.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -10.559 -0.306 3.631 1.00 0.00 H new ATOM 646 N VAL A 41 -4.501 -1.402 2.695 1.00 0.00 N ATOM 647 CA VAL A 41 -3.225 -1.292 3.375 1.00 0.00 C ATOM 648 C VAL A 41 -3.347 -0.434 4.624 1.00 0.00 C ATOM 649 O VAL A 41 -4.369 0.219 4.845 1.00 0.00 O ATOM 650 CB VAL A 41 -2.128 -0.708 2.456 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.856 -1.636 1.281 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.512 0.682 1.962 1.00 0.00 C ATOM 0 H VAL A 41 -4.866 -0.517 2.344 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.933 -2.303 3.657 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.213 -0.619 3.042 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -1.081 -1.204 0.648 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.523 -2.605 1.652 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.769 -1.764 0.700 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.723 1.070 1.318 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.444 0.624 1.400 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.644 1.348 2.815 1.00 0.00 H new ATOM 662 N ARG A 42 -2.307 -0.453 5.439 1.00 0.00 N ATOM 663 CA ARG A 42 -2.300 0.284 6.689 1.00 0.00 C ATOM 664 C ARG A 42 -1.962 1.757 6.449 1.00 0.00 C ATOM 665 O ARG A 42 -0.875 2.094 5.974 1.00 0.00 O ATOM 666 CB ARG A 42 -1.297 -0.354 7.666 1.00 0.00 C ATOM 667 CG ARG A 42 0.136 -0.367 7.142 1.00 0.00 C ATOM 668 CD ARG A 42 1.078 -1.164 8.036 1.00 0.00 C ATOM 669 NE ARG A 42 0.858 -2.610 7.926 1.00 0.00 N ATOM 670 CZ ARG A 42 1.560 -3.412 7.120 1.00 0.00 C ATOM 671 NH1 ARG A 42 2.504 -2.917 6.334 1.00 0.00 N ATOM 672 NH2 ARG A 42 1.313 -4.715 7.103 1.00 0.00 N ATOM 0 H ARG A 42 -1.450 -0.975 5.255 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.296 0.238 7.129 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -1.326 0.189 8.610 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -1.608 -1.377 7.877 1.00 0.00 H new ATOM 0 HG2 ARG A 42 0.148 -0.791 6.138 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.499 0.658 7.060 1.00 0.00 H new ATOM 0 HD2 ARG A 42 2.110 -0.934 7.770 1.00 0.00 H new ATOM 0 HD3 ARG A 42 0.940 -0.855 9.072 1.00 0.00 H new ATOM 0 HE ARG A 42 0.125 -3.028 8.499 1.00 0.00 H new ATOM 0 HH11 ARG A 42 2.700 -1.916 6.341 1.00 0.00 H new ATOM 0 HH12 ARG A 42 3.035 -3.537 5.722 1.00 0.00 H new ATOM 0 HH21 ARG A 42 0.587 -5.104 7.705 1.00 0.00 H new ATOM 0 HH22 ARG A 42 1.849 -5.328 6.488 1.00 0.00 H new ATOM 686 N VAL A 43 -2.901 2.626 6.771 1.00 0.00 N ATOM 687 CA VAL A 43 -2.716 4.055 6.594 1.00 0.00 C ATOM 688 C VAL A 43 -2.770 4.768 7.940 1.00 0.00 C ATOM 689 O VAL A 43 -3.240 4.205 8.933 1.00 0.00 O ATOM 690 CB VAL A 43 -3.777 4.659 5.647 1.00 0.00 C ATOM 691 CG1 VAL A 43 -3.699 4.023 4.268 1.00 0.00 C ATOM 692 CG2 VAL A 43 -5.174 4.508 6.228 1.00 0.00 C ATOM 0 H VAL A 43 -3.807 2.365 7.160 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.735 4.200 6.141 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.565 5.723 5.544 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -4.456 4.465 3.620 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -2.711 4.197 3.843 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -3.875 2.950 4.352 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.902 4.941 5.542 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.396 3.451 6.372 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.227 5.024 7.187 1.00 0.00 H new ATOM 702 N VAL A 44 -2.288 6.002 7.973 1.00 0.00 N ATOM 703 CA VAL A 44 -2.270 6.782 9.199 1.00 0.00 C ATOM 704 C VAL A 44 -3.284 7.923 9.115 1.00 0.00 C ATOM 705 O VAL A 44 -3.385 8.612 8.099 1.00 0.00 O ATOM 706 CB VAL A 44 -0.855 7.339 9.507 1.00 0.00 C ATOM 707 CG1 VAL A 44 -0.383 8.295 8.421 1.00 0.00 C ATOM 708 CG2 VAL A 44 -0.819 8.015 10.872 1.00 0.00 C ATOM 0 H VAL A 44 -1.903 6.485 7.161 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.546 6.117 10.017 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.168 6.493 9.526 1.00 0.00 H new ATOM 0 HG11 VAL A 44 0.611 8.666 8.670 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -0.347 7.771 7.466 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -1.075 9.134 8.349 1.00 0.00 H new ATOM 0 HG21 VAL A 44 0.184 8.396 11.063 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -1.530 8.841 10.888 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.085 7.292 11.643 1.00 0.00 H new ATOM 718 N LEU A 45 -4.051 8.094 10.177 1.00 0.00 N ATOM 719 CA LEU A 45 -5.047 9.144 10.242 1.00 0.00 C ATOM 720 C LEU A 45 -4.449 10.383 10.897 1.00 0.00 C ATOM 721 O LEU A 45 -3.514 10.274 11.693 1.00 0.00 O ATOM 722 CB LEU A 45 -6.273 8.664 11.022 1.00 0.00 C ATOM 723 CG LEU A 45 -7.039 7.504 10.381 1.00 0.00 C ATOM 724 CD1 LEU A 45 -8.221 7.095 11.243 1.00 0.00 C ATOM 725 CD2 LEU A 45 -7.509 7.882 8.986 1.00 0.00 C ATOM 0 H LEU A 45 -4.000 7.512 11.013 1.00 0.00 H new ATOM 0 HA LEU A 45 -5.362 9.399 9.230 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -5.954 8.361 12.019 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -6.956 9.504 11.148 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.362 6.653 10.302 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.750 6.269 10.767 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -7.864 6.780 12.224 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -8.898 7.942 11.357 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -8.052 7.045 8.546 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -8.166 8.749 9.046 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -6.647 8.123 8.364 1.00 0.00 H new ATOM 737 N PRO A 46 -4.976 11.576 10.571 1.00 0.00 N ATOM 738 CA PRO A 46 -4.460 12.856 11.084 1.00 0.00 C ATOM 739 C PRO A 46 -4.371 12.906 12.611 1.00 0.00 C ATOM 740 O PRO A 46 -3.535 13.616 13.168 1.00 0.00 O ATOM 741 CB PRO A 46 -5.479 13.878 10.576 1.00 0.00 C ATOM 742 CG PRO A 46 -6.073 13.248 9.367 1.00 0.00 C ATOM 743 CD PRO A 46 -6.116 11.776 9.653 1.00 0.00 C ATOM 0 HA PRO A 46 -3.439 13.036 10.746 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -6.240 14.087 11.328 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -5.001 14.827 10.334 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -7.072 13.638 9.174 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -5.472 13.457 8.482 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -7.060 11.483 10.113 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -6.008 11.186 8.743 1.00 0.00 H new ATOM 751 N ASP A 47 -5.223 12.142 13.283 1.00 0.00 N ATOM 752 CA ASP A 47 -5.254 12.131 14.746 1.00 0.00 C ATOM 753 C ASP A 47 -4.191 11.202 15.324 1.00 0.00 C ATOM 754 O ASP A 47 -4.047 11.096 16.541 1.00 0.00 O ATOM 755 CB ASP A 47 -6.638 11.720 15.254 1.00 0.00 C ATOM 756 CG ASP A 47 -7.700 12.749 14.925 1.00 0.00 C ATOM 757 OD1 ASP A 47 -7.886 13.698 15.717 1.00 0.00 O ATOM 758 OD2 ASP A 47 -8.350 12.620 13.869 1.00 0.00 O ATOM 0 H ASP A 47 -5.902 11.522 12.842 1.00 0.00 H new ATOM 0 HA ASP A 47 -5.037 13.145 15.083 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -6.915 10.762 14.814 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -6.598 11.575 16.334 1.00 0.00 H new ATOM 763 N GLY A 48 -3.442 10.541 14.451 1.00 0.00 N ATOM 764 CA GLY A 48 -2.397 9.645 14.900 1.00 0.00 C ATOM 765 C GLY A 48 -2.853 8.202 14.934 1.00 0.00 C ATOM 766 O GLY A 48 -2.101 7.313 15.336 1.00 0.00 O ATOM 0 H GLY A 48 -3.541 10.610 13.438 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -1.535 9.736 14.239 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -2.068 9.943 15.896 1.00 0.00 H new ATOM 770 N THR A 49 -4.089 7.976 14.516 1.00 0.00 N ATOM 771 CA THR A 49 -4.668 6.651 14.493 1.00 0.00 C ATOM 772 C THR A 49 -4.151 5.855 13.299 1.00 0.00 C ATOM 773 O THR A 49 -3.777 6.426 12.274 1.00 0.00 O ATOM 774 CB THR A 49 -6.199 6.740 14.396 1.00 0.00 C ATOM 775 OG1 THR A 49 -6.649 7.970 14.981 1.00 0.00 O ATOM 776 CG2 THR A 49 -6.859 5.568 15.104 1.00 0.00 C ATOM 0 H THR A 49 -4.715 8.709 14.184 1.00 0.00 H new ATOM 0 HA THR A 49 -4.382 6.148 15.417 1.00 0.00 H new ATOM 0 HB THR A 49 -6.478 6.708 13.343 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.625 8.025 14.916 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.942 5.656 15.020 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.534 4.635 14.644 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.575 5.572 16.156 1.00 0.00 H new ATOM 784 N ILE A 50 -4.124 4.546 13.441 1.00 0.00 N ATOM 785 CA ILE A 50 -3.736 3.663 12.351 1.00 0.00 C ATOM 786 C ILE A 50 -4.938 2.837 11.909 1.00 0.00 C ATOM 787 O ILE A 50 -5.588 2.189 12.732 1.00 0.00 O ATOM 788 CB ILE A 50 -2.588 2.719 12.764 1.00 0.00 C ATOM 789 CG1 ILE A 50 -1.414 3.525 13.333 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.130 1.885 11.571 1.00 0.00 C ATOM 791 CD1 ILE A 50 -0.290 2.666 13.878 1.00 0.00 C ATOM 0 H ILE A 50 -4.367 4.063 14.306 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.383 4.283 11.527 1.00 0.00 H new ATOM 0 HB ILE A 50 -2.955 2.045 13.538 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.017 4.173 12.551 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.782 4.173 14.128 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.320 1.224 11.879 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.964 1.289 11.202 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.778 2.546 10.779 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.504 3.306 14.263 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.670 2.037 14.683 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.106 2.036 13.081 1.00 0.00 H new ATOM 803 N LYS A 51 -5.238 2.869 10.618 1.00 0.00 N ATOM 804 CA LYS A 51 -6.398 2.168 10.087 1.00 0.00 C ATOM 805 C LYS A 51 -6.073 1.557 8.726 1.00 0.00 C ATOM 806 O LYS A 51 -5.146 1.991 8.054 1.00 0.00 O ATOM 807 CB LYS A 51 -7.581 3.138 9.968 1.00 0.00 C ATOM 808 CG LYS A 51 -8.898 2.467 9.621 1.00 0.00 C ATOM 809 CD LYS A 51 -10.021 3.483 9.512 1.00 0.00 C ATOM 810 CE LYS A 51 -11.355 2.814 9.208 1.00 0.00 C ATOM 811 NZ LYS A 51 -12.458 3.804 9.104 1.00 0.00 N ATOM 0 H LYS A 51 -4.693 3.374 9.919 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.668 1.362 10.769 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.695 3.673 10.911 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.352 3.882 9.205 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.798 1.930 8.678 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.145 1.729 10.384 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.098 4.042 10.444 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.787 4.202 8.727 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.278 2.257 8.274 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.587 2.093 9.992 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -13.349 3.310 8.896 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -12.549 4.319 10.003 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.249 4.477 8.339 1.00 0.00 H new ATOM 825 N ARG A 52 -6.818 0.536 8.334 1.00 0.00 N ATOM 826 CA ARG A 52 -6.630 -0.085 7.030 1.00 0.00 C ATOM 827 C ARG A 52 -7.643 0.445 6.027 1.00 0.00 C ATOM 828 O ARG A 52 -8.845 0.462 6.295 1.00 0.00 O ATOM 829 CB ARG A 52 -6.775 -1.599 7.128 1.00 0.00 C ATOM 830 CG ARG A 52 -5.735 -2.269 8.001 1.00 0.00 C ATOM 831 CD ARG A 52 -5.988 -3.760 8.059 1.00 0.00 C ATOM 832 NE ARG A 52 -5.048 -4.458 8.928 1.00 0.00 N ATOM 833 CZ ARG A 52 -5.191 -5.726 9.306 1.00 0.00 C ATOM 834 NH1 ARG A 52 -6.282 -6.410 8.981 1.00 0.00 N ATOM 835 NH2 ARG A 52 -4.253 -6.305 10.037 1.00 0.00 N ATOM 0 H ARG A 52 -7.558 0.119 8.898 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.624 0.162 6.691 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -7.765 -1.833 7.518 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -6.719 -2.023 6.126 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.738 -2.077 7.605 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -5.766 -1.848 9.006 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -7.004 -3.938 8.412 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -5.923 -4.175 7.053 1.00 0.00 H new ATOM 0 HE ARG A 52 -4.234 -3.945 9.266 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -7.020 -5.964 8.437 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -6.382 -7.381 9.276 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -3.422 -5.780 10.310 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -4.360 -7.277 10.328 1.00 0.00 H new ATOM 849 N MET A 53 -7.161 0.866 4.869 1.00 0.00 N ATOM 850 CA MET A 53 -8.045 1.331 3.794 1.00 0.00 C ATOM 851 C MET A 53 -7.580 0.815 2.435 1.00 0.00 C ATOM 852 O MET A 53 -6.393 0.564 2.231 1.00 0.00 O ATOM 853 CB MET A 53 -8.165 2.863 3.760 1.00 0.00 C ATOM 854 CG MET A 53 -8.859 3.455 4.982 1.00 0.00 C ATOM 855 SD MET A 53 -9.469 5.134 4.711 1.00 0.00 S ATOM 856 CE MET A 53 -7.961 5.993 4.266 1.00 0.00 C ATOM 0 H MET A 53 -6.167 0.898 4.642 1.00 0.00 H new ATOM 0 HA MET A 53 -9.033 0.924 4.008 1.00 0.00 H new ATOM 0 HB2 MET A 53 -7.167 3.294 3.676 1.00 0.00 H new ATOM 0 HB3 MET A 53 -8.715 3.155 2.865 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.694 2.813 5.264 1.00 0.00 H new ATOM 0 HG3 MET A 53 -8.163 3.459 5.821 1.00 0.00 H new ATOM 0 HE1 MET A 53 -8.194 6.803 3.575 1.00 0.00 H new ATOM 0 HE2 MET A 53 -7.497 6.403 5.163 1.00 0.00 H new ATOM 0 HE3 MET A 53 -7.273 5.296 3.788 1.00 0.00 H new ATOM 866 N ARG A 54 -8.529 0.635 1.519 1.00 0.00 N ATOM 867 CA ARG A 54 -8.232 0.107 0.190 1.00 0.00 C ATOM 868 C ARG A 54 -7.603 1.175 -0.696 1.00 0.00 C ATOM 869 O ARG A 54 -8.211 2.214 -0.960 1.00 0.00 O ATOM 870 CB ARG A 54 -9.502 -0.422 -0.487 1.00 0.00 C ATOM 871 CG ARG A 54 -10.077 -1.681 0.142 1.00 0.00 C ATOM 872 CD ARG A 54 -11.442 -2.015 -0.446 1.00 0.00 C ATOM 873 NE ARG A 54 -12.436 -0.997 -0.121 1.00 0.00 N ATOM 874 CZ ARG A 54 -13.531 -0.751 -0.839 1.00 0.00 C ATOM 875 NH1 ARG A 54 -13.798 -1.463 -1.930 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.361 0.208 -0.452 1.00 0.00 N ATOM 0 H ARG A 54 -9.514 0.848 1.674 1.00 0.00 H new ATOM 0 HA ARG A 54 -7.525 -0.713 0.319 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.262 0.359 -0.465 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.282 -0.623 -1.535 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -9.395 -2.516 -0.019 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.166 -1.545 1.220 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -11.358 -2.109 -1.529 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -11.774 -2.982 -0.067 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.281 -0.434 0.715 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -13.162 -2.205 -2.223 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -14.639 -1.268 -2.473 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -14.158 0.749 0.388 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.202 0.404 -0.995 1.00 0.00 H new ATOM 890 N VAL A 55 -6.391 0.914 -1.152 1.00 0.00 N ATOM 891 CA VAL A 55 -5.702 1.815 -2.054 1.00 0.00 C ATOM 892 C VAL A 55 -5.372 1.088 -3.353 1.00 0.00 C ATOM 893 O VAL A 55 -5.141 -0.124 -3.354 1.00 0.00 O ATOM 894 CB VAL A 55 -4.401 2.357 -1.426 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.766 3.402 -2.330 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.664 2.937 -0.043 1.00 0.00 C ATOM 0 H VAL A 55 -5.861 0.077 -0.909 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.362 2.659 -2.254 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.706 1.524 -1.318 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.850 3.772 -1.870 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.532 2.954 -3.296 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.461 4.230 -2.473 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.731 3.312 0.378 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.381 3.754 -0.121 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.068 2.161 0.606 1.00 0.00 H new ATOM 906 N CYS A 56 -5.362 1.821 -4.454 1.00 0.00 N ATOM 907 CA CYS A 56 -5.031 1.243 -5.741 1.00 0.00 C ATOM 908 C CYS A 56 -3.525 1.278 -5.956 1.00 0.00 C ATOM 909 O CYS A 56 -2.839 2.168 -5.448 1.00 0.00 O ATOM 910 CB CYS A 56 -5.754 1.991 -6.863 1.00 0.00 C ATOM 911 SG CYS A 56 -5.464 3.773 -6.889 1.00 0.00 S ATOM 0 H CYS A 56 -5.580 2.817 -4.480 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.360 0.204 -5.756 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.443 1.572 -7.820 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.825 1.812 -6.769 1.00 0.00 H new ATOM 0 HG CYS A 56 -6.120 4.305 -7.877 1.00 0.00 H new ATOM 917 N THR A 57 -3.014 0.306 -6.703 1.00 0.00 N ATOM 918 CA THR A 57 -1.588 0.202 -6.970 1.00 0.00 C ATOM 919 C THR A 57 -1.043 1.480 -7.616 1.00 0.00 C ATOM 920 O THR A 57 0.115 1.841 -7.415 1.00 0.00 O ATOM 921 CB THR A 57 -1.305 -1.000 -7.887 1.00 0.00 C ATOM 922 OG1 THR A 57 -2.075 -2.125 -7.444 1.00 0.00 O ATOM 923 CG2 THR A 57 0.174 -1.362 -7.886 1.00 0.00 C ATOM 0 H THR A 57 -3.574 -0.427 -7.137 1.00 0.00 H new ATOM 0 HA THR A 57 -1.083 0.060 -6.014 1.00 0.00 H new ATOM 0 HB THR A 57 -1.586 -0.729 -8.905 1.00 0.00 H new ATOM 0 HG1 THR A 57 -1.898 -2.892 -8.027 1.00 0.00 H new ATOM 0 HG21 THR A 57 0.340 -2.215 -8.544 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.757 -0.512 -8.240 1.00 0.00 H new ATOM 0 HG23 THR A 57 0.485 -1.619 -6.873 1.00 0.00 H new ATOM 931 N SER A 58 -1.891 2.164 -8.376 1.00 0.00 N ATOM 932 CA SER A 58 -1.510 3.415 -9.019 1.00 0.00 C ATOM 933 C SER A 58 -1.115 4.472 -7.985 1.00 0.00 C ATOM 934 O SER A 58 -0.159 5.220 -8.181 1.00 0.00 O ATOM 935 CB SER A 58 -2.663 3.917 -9.891 1.00 0.00 C ATOM 936 OG SER A 58 -3.085 2.912 -10.801 1.00 0.00 O ATOM 0 H SER A 58 -2.850 1.871 -8.562 1.00 0.00 H new ATOM 0 HA SER A 58 -0.639 3.231 -9.648 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.499 4.215 -9.259 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.348 4.803 -10.442 1.00 0.00 H new ATOM 0 HG SER A 58 -3.824 3.254 -11.347 1.00 0.00 H new ATOM 942 N CYS A 59 -1.854 4.530 -6.882 1.00 0.00 N ATOM 943 CA CYS A 59 -1.539 5.447 -5.799 1.00 0.00 C ATOM 944 C CYS A 59 -0.409 4.895 -4.938 1.00 0.00 C ATOM 945 O CYS A 59 0.431 5.648 -4.443 1.00 0.00 O ATOM 946 CB CYS A 59 -2.780 5.695 -4.947 1.00 0.00 C ATOM 947 SG CYS A 59 -4.052 6.683 -5.771 1.00 0.00 S ATOM 0 H CYS A 59 -2.677 3.950 -6.717 1.00 0.00 H new ATOM 0 HA CYS A 59 -1.210 6.393 -6.230 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.209 4.735 -4.660 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.482 6.199 -4.027 1.00 0.00 H new ATOM 0 HG CYS A 59 -4.859 5.897 -6.420 1.00 0.00 H new ATOM 953 N LEU A 60 -0.396 3.575 -4.771 1.00 0.00 N ATOM 954 CA LEU A 60 0.637 2.900 -3.991 1.00 0.00 C ATOM 955 C LEU A 60 2.020 3.151 -4.579 1.00 0.00 C ATOM 956 O LEU A 60 2.940 3.557 -3.874 1.00 0.00 O ATOM 957 CB LEU A 60 0.367 1.393 -3.932 1.00 0.00 C ATOM 958 CG LEU A 60 -0.869 0.972 -3.136 1.00 0.00 C ATOM 959 CD1 LEU A 60 -1.103 -0.522 -3.273 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.718 1.351 -1.673 1.00 0.00 C ATOM 0 H LEU A 60 -1.095 2.948 -5.169 1.00 0.00 H new ATOM 0 HA LEU A 60 0.610 3.308 -2.981 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.264 1.021 -4.951 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.239 0.903 -3.500 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.733 1.499 -3.540 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.986 -0.806 -2.701 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -1.255 -0.772 -4.323 1.00 0.00 H new ATOM 0 HD13 LEU A 60 -0.236 -1.062 -2.894 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -1.608 1.043 -1.124 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.157 0.852 -1.256 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.595 2.431 -1.588 1.00 0.00 H new ATOM 972 N LYS A 61 2.150 2.934 -5.883 1.00 0.00 N ATOM 973 CA LYS A 61 3.436 3.057 -6.563 1.00 0.00 C ATOM 974 C LYS A 61 3.768 4.528 -6.828 1.00 0.00 C ATOM 975 O LYS A 61 4.852 4.863 -7.296 1.00 0.00 O ATOM 976 CB LYS A 61 3.406 2.248 -7.870 1.00 0.00 C ATOM 977 CG LYS A 61 4.783 1.886 -8.418 1.00 0.00 C ATOM 978 CD LYS A 61 5.250 2.862 -9.487 1.00 0.00 C ATOM 979 CE LYS A 61 6.655 2.533 -9.960 1.00 0.00 C ATOM 980 NZ LYS A 61 6.777 1.114 -10.389 1.00 0.00 N ATOM 0 H LYS A 61 1.377 2.671 -6.494 1.00 0.00 H new ATOM 0 HA LYS A 61 4.221 2.655 -5.923 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.842 1.330 -7.702 1.00 0.00 H new ATOM 0 HB3 LYS A 61 2.867 2.820 -8.625 1.00 0.00 H new ATOM 0 HG2 LYS A 61 5.505 1.871 -7.601 1.00 0.00 H new ATOM 0 HG3 LYS A 61 4.753 0.879 -8.835 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.563 2.834 -10.333 1.00 0.00 H new ATOM 0 HD3 LYS A 61 5.226 3.877 -9.091 1.00 0.00 H new ATOM 0 HE2 LYS A 61 6.921 3.187 -10.790 1.00 0.00 H new ATOM 0 HE3 LYS A 61 7.365 2.732 -9.157 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 7.671 0.983 -10.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 6.766 0.496 -9.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 5.980 0.869 -11.010 1.00 0.00 H new ATOM 994 N SER A 62 2.824 5.407 -6.519 1.00 0.00 N ATOM 995 CA SER A 62 3.049 6.838 -6.643 1.00 0.00 C ATOM 996 C SER A 62 3.508 7.406 -5.302 1.00 0.00 C ATOM 997 O SER A 62 4.220 8.405 -5.243 1.00 0.00 O ATOM 998 CB SER A 62 1.764 7.530 -7.107 1.00 0.00 C ATOM 999 OG SER A 62 1.987 8.883 -7.471 1.00 0.00 O ATOM 0 H SER A 62 1.896 5.153 -6.181 1.00 0.00 H new ATOM 0 HA SER A 62 3.827 7.018 -7.385 1.00 0.00 H new ATOM 0 HB2 SER A 62 1.349 6.990 -7.958 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.022 7.487 -6.310 1.00 0.00 H new ATOM 0 HG SER A 62 1.143 9.287 -7.762 1.00 0.00 H new ATOM 1005 N GLY A 63 3.097 6.746 -4.226 1.00 0.00 N ATOM 1006 CA GLY A 63 3.441 7.199 -2.896 1.00 0.00 C ATOM 1007 C GLY A 63 2.535 8.312 -2.415 1.00 0.00 C ATOM 1008 O GLY A 63 2.909 9.099 -1.548 1.00 0.00 O ATOM 0 H GLY A 63 2.528 5.900 -4.254 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.382 6.360 -2.202 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.474 7.546 -2.889 1.00 0.00 H new ATOM 1012 N LYS A 64 1.330 8.366 -2.966 1.00 0.00 N ATOM 1013 CA LYS A 64 0.354 9.385 -2.586 1.00 0.00 C ATOM 1014 C LYS A 64 -0.500 8.913 -1.418 1.00 0.00 C ATOM 1015 O LYS A 64 -1.657 9.314 -1.281 1.00 0.00 O ATOM 1016 CB LYS A 64 -0.548 9.729 -3.773 1.00 0.00 C ATOM 1017 CG LYS A 64 0.069 10.718 -4.748 1.00 0.00 C ATOM 1018 CD LYS A 64 0.351 12.059 -4.079 1.00 0.00 C ATOM 1019 CE LYS A 64 -0.920 12.694 -3.528 1.00 0.00 C ATOM 1020 NZ LYS A 64 -1.850 13.143 -4.603 1.00 0.00 N ATOM 0 H LYS A 64 1.002 7.715 -3.680 1.00 0.00 H new ATOM 0 HA LYS A 64 0.903 10.276 -2.281 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -0.794 8.812 -4.308 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -1.485 10.140 -3.398 1.00 0.00 H new ATOM 0 HG2 LYS A 64 0.996 10.307 -5.147 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -0.604 10.866 -5.593 1.00 0.00 H new ATOM 0 HD2 LYS A 64 1.067 11.918 -3.270 1.00 0.00 H new ATOM 0 HD3 LYS A 64 0.812 12.735 -4.799 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -1.432 11.976 -2.887 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -0.654 13.547 -2.903 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -2.682 13.598 -4.175 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -1.363 13.823 -5.221 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -2.155 12.322 -5.164 1.00 0.00 H new ATOM 1034 N VAL A 65 0.080 8.084 -0.565 1.00 0.00 N ATOM 1035 CA VAL A 65 -0.659 7.497 0.537 1.00 0.00 C ATOM 1036 C VAL A 65 -0.024 7.831 1.882 1.00 0.00 C ATOM 1037 O VAL A 65 1.186 7.688 2.064 1.00 0.00 O ATOM 1038 CB VAL A 65 -0.776 5.965 0.386 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -1.652 5.616 -0.801 1.00 0.00 C ATOM 1040 CG2 VAL A 65 0.593 5.312 0.238 1.00 0.00 C ATOM 0 H VAL A 65 1.059 7.804 -0.616 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.659 7.930 0.508 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.236 5.577 1.295 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -1.724 4.532 -0.894 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.648 6.035 -0.654 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -1.215 6.029 -1.710 1.00 0.00 H new ATOM 0 HG21 VAL A 65 0.472 4.234 0.134 1.00 0.00 H new ATOM 0 HG22 VAL A 65 1.091 5.708 -0.647 1.00 0.00 H new ATOM 0 HG23 VAL A 65 1.196 5.526 1.121 1.00 0.00 H new ATOM 1050 N LYS A 66 -0.841 8.321 2.803 1.00 0.00 N ATOM 1051 CA LYS A 66 -0.406 8.522 4.176 1.00 0.00 C ATOM 1052 C LYS A 66 -0.467 7.186 4.906 1.00 0.00 C ATOM 1053 O LYS A 66 -1.528 6.752 5.349 1.00 0.00 O ATOM 1054 CB LYS A 66 -1.278 9.579 4.863 1.00 0.00 C ATOM 1055 CG LYS A 66 -1.157 10.957 4.229 1.00 0.00 C ATOM 1056 CD LYS A 66 -2.145 11.949 4.820 1.00 0.00 C ATOM 1057 CE LYS A 66 -3.584 11.552 4.525 1.00 0.00 C ATOM 1058 NZ LYS A 66 -4.552 12.567 5.017 1.00 0.00 N ATOM 0 H LYS A 66 -1.809 8.587 2.623 1.00 0.00 H new ATOM 0 HA LYS A 66 0.620 8.890 4.195 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -2.320 9.260 4.829 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.999 9.644 5.915 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -0.143 11.331 4.367 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -1.324 10.877 3.155 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -1.998 12.011 5.898 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.951 12.942 4.414 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -3.711 11.420 3.450 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -3.798 10.590 4.991 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -5.520 12.259 4.796 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -4.449 12.675 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -4.365 13.479 4.553 1.00 0.00 H new ATOM 1072 N LYS A 67 0.680 6.534 5.004 1.00 0.00 N ATOM 1073 CA LYS A 67 0.748 5.141 5.421 1.00 0.00 C ATOM 1074 C LYS A 67 1.383 4.995 6.796 1.00 0.00 C ATOM 1075 O LYS A 67 1.819 5.975 7.400 1.00 0.00 O ATOM 1076 CB LYS A 67 1.566 4.359 4.395 1.00 0.00 C ATOM 1077 CG LYS A 67 2.978 4.898 4.238 1.00 0.00 C ATOM 1078 CD LYS A 67 3.394 4.974 2.779 1.00 0.00 C ATOM 1079 CE LYS A 67 4.776 5.582 2.633 1.00 0.00 C ATOM 1080 NZ LYS A 67 5.133 5.793 1.212 1.00 0.00 N ATOM 0 H LYS A 67 1.587 6.952 4.798 1.00 0.00 H new ATOM 0 HA LYS A 67 -0.268 4.750 5.482 1.00 0.00 H new ATOM 0 HB2 LYS A 67 1.612 3.312 4.695 1.00 0.00 H new ATOM 0 HB3 LYS A 67 1.059 4.392 3.431 1.00 0.00 H new ATOM 0 HG2 LYS A 67 3.040 5.890 4.686 1.00 0.00 H new ATOM 0 HG3 LYS A 67 3.674 4.259 4.781 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.386 3.975 2.343 1.00 0.00 H new ATOM 0 HD3 LYS A 67 2.671 5.570 2.223 1.00 0.00 H new ATOM 0 HE2 LYS A 67 4.813 6.534 3.163 1.00 0.00 H new ATOM 0 HE3 LYS A 67 5.513 4.928 3.100 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 6.084 6.210 1.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 5.122 4.881 0.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 4.444 6.437 0.773 1.00 0.00 H new ATOM 1094 N TYR A 68 1.442 3.765 7.282 1.00 0.00 N ATOM 1095 CA TYR A 68 2.155 3.473 8.510 1.00 0.00 C ATOM 1096 C TYR A 68 3.533 2.895 8.186 1.00 0.00 C ATOM 1097 O TYR A 68 3.808 1.735 8.470 1.00 0.00 O ATOM 1098 CB TYR A 68 1.343 2.529 9.405 1.00 0.00 C ATOM 1099 CG TYR A 68 2.043 2.142 10.691 1.00 0.00 C ATOM 1100 CD1 TYR A 68 2.676 3.095 11.484 1.00 0.00 C ATOM 1101 CD2 TYR A 68 2.079 0.816 11.109 1.00 0.00 C ATOM 1102 CE1 TYR A 68 3.328 2.736 12.650 1.00 0.00 C ATOM 1103 CE2 TYR A 68 2.725 0.453 12.274 1.00 0.00 C ATOM 1104 CZ TYR A 68 3.349 1.415 13.039 1.00 0.00 C ATOM 1105 OH TYR A 68 4.001 1.049 14.200 1.00 0.00 O ATOM 0 H TYR A 68 1.004 2.955 6.843 1.00 0.00 H new ATOM 0 HA TYR A 68 2.296 4.400 9.066 1.00 0.00 H new ATOM 0 HB2 TYR A 68 0.393 3.005 9.650 1.00 0.00 H new ATOM 0 HB3 TYR A 68 1.111 1.624 8.844 1.00 0.00 H new ATOM 0 HD1 TYR A 68 2.658 4.132 11.184 1.00 0.00 H new ATOM 0 HD2 TYR A 68 1.594 0.058 10.512 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.818 3.487 13.252 1.00 0.00 H new ATOM 0 HE2 TYR A 68 2.741 -0.581 12.585 1.00 0.00 H new ATOM 0 HH TYR A 68 3.920 0.081 14.330 1.00 0.00 H new