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= -2.77! USER MOD Set 1.2: A 13 CYS SG : rot -138:sc= 0.331 USER MOD Set 1.3: A 56 CYS SG : rot -18:sc= -1.02 USER MOD Set 1.4: A 59 CYS SG : rot -97:sc= 1.05 USER MOD Single : A 8 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00787) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 ASN : amide:sc= -0.137 K(o=-0.14,f=-1.4!) USER MOD Single : A 39 GLN : amide:sc= -0.92 K(o=-0.92,f=-0.057) USER MOD Single : A 40 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0555) USER MOD Single : A 49 THR OG1 : rot 180:sc= -0.101 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 MET CE :methyl 175:sc= -0.873 (180deg=-0.9) USER MOD Single : A 57 THR OG1 : rot 180:sc= 0.0522 USER MOD Single : A 58 SER OG : rot 119:sc= 0.433 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 SER OG : rot -29:sc= 0.628 USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 66 LYS NZ :NH3+ -160:sc= -0.0895 (180deg=-0.515) USER MOD Single : A 67 LYS NZ :NH3+ -174:sc= 1.31 (180deg=1.12) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 108 N LYS A 8 -14.786 0.353 -7.830 1.00 0.00 N ATOM 109 CA LYS A 8 -13.368 0.046 -7.641 1.00 0.00 C ATOM 110 C LYS A 8 -12.516 1.310 -7.665 1.00 0.00 C ATOM 111 O LYS A 8 -11.982 1.703 -8.702 1.00 0.00 O ATOM 112 CB LYS A 8 -12.864 -0.951 -8.690 1.00 0.00 C ATOM 113 CG LYS A 8 -13.410 -2.359 -8.511 1.00 0.00 C ATOM 114 CD LYS A 8 -12.798 -3.319 -9.516 1.00 0.00 C ATOM 115 CE LYS A 8 -13.199 -4.760 -9.237 1.00 0.00 C ATOM 116 NZ LYS A 8 -14.655 -4.987 -9.412 1.00 0.00 N ATOM 0 HA LYS A 8 -13.271 -0.414 -6.658 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -13.136 -0.589 -9.682 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -11.775 -0.986 -8.651 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -13.201 -2.706 -7.499 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -14.494 -2.349 -8.628 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -13.114 -3.042 -10.522 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -11.712 -3.232 -9.487 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -12.648 -5.423 -9.904 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -12.913 -5.023 -8.219 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -14.870 -5.993 -9.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -15.181 -4.413 -8.723 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -14.935 -4.714 -10.376 1.00 0.00 H new ATOM 130 N ARG A 9 -12.413 1.950 -6.511 1.00 0.00 N ATOM 131 CA ARG A 9 -11.619 3.155 -6.366 1.00 0.00 C ATOM 132 C ARG A 9 -10.858 3.122 -5.052 1.00 0.00 C ATOM 133 O ARG A 9 -11.157 2.313 -4.172 1.00 0.00 O ATOM 134 CB ARG A 9 -12.512 4.396 -6.387 1.00 0.00 C ATOM 135 CG ARG A 9 -13.546 4.416 -5.271 1.00 0.00 C ATOM 136 CD ARG A 9 -14.020 5.826 -4.958 1.00 0.00 C ATOM 137 NE ARG A 9 -14.705 6.458 -6.084 1.00 0.00 N ATOM 138 CZ ARG A 9 -15.389 7.598 -5.985 1.00 0.00 C ATOM 139 NH1 ARG A 9 -15.488 8.211 -4.813 1.00 0.00 N ATOM 140 NH2 ARG A 9 -15.974 8.124 -7.056 1.00 0.00 N ATOM 0 H ARG A 9 -12.876 1.649 -5.653 1.00 0.00 H new ATOM 0 HA ARG A 9 -10.919 3.200 -7.200 1.00 0.00 H new ATOM 0 HB2 ARG A 9 -11.887 5.286 -6.309 1.00 0.00 H new ATOM 0 HB3 ARG A 9 -13.024 4.450 -7.348 1.00 0.00 H new ATOM 0 HG2 ARG A 9 -14.400 3.802 -5.557 1.00 0.00 H new ATOM 0 HG3 ARG A 9 -13.119 3.970 -4.373 1.00 0.00 H new ATOM 0 HD2 ARG A 9 -14.692 5.796 -4.101 1.00 0.00 H new ATOM 0 HD3 ARG A 9 -13.164 6.437 -4.671 1.00 0.00 H new ATOM 0 HE ARG A 9 -14.657 6.002 -6.995 1.00 0.00 H new ATOM 0 HH11 ARG A 9 -15.041 7.810 -3.988 1.00 0.00 H new ATOM 0 HH12 ARG A 9 -16.011 9.083 -4.736 1.00 0.00 H new ATOM 0 HH21 ARG A 9 -15.901 7.655 -7.959 1.00 0.00 H new ATOM 0 HH22 ARG A 9 -16.496 8.996 -6.975 1.00 0.00 H new ATOM 154 N CYS A 10 -9.877 3.996 -4.927 1.00 0.00 N ATOM 155 CA CYS A 10 -9.181 4.182 -3.669 1.00 0.00 C ATOM 156 C CYS A 10 -9.996 5.110 -2.775 1.00 0.00 C ATOM 157 O CYS A 10 -10.608 6.060 -3.262 1.00 0.00 O ATOM 158 CB CYS A 10 -7.790 4.769 -3.910 1.00 0.00 C ATOM 159 SG CYS A 10 -6.849 5.091 -2.400 1.00 0.00 S ATOM 0 H CYS A 10 -9.543 4.591 -5.686 1.00 0.00 H new ATOM 0 HA CYS A 10 -9.064 3.216 -3.178 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -7.223 4.083 -4.539 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -7.893 5.701 -4.466 1.00 0.00 H new ATOM 0 HG CYS A 10 -5.687 5.584 -2.710 1.00 0.00 H new ATOM 165 N GLU A 11 -9.988 4.839 -1.477 1.00 0.00 N ATOM 166 CA GLU A 11 -10.782 5.607 -0.520 1.00 0.00 C ATOM 167 C GLU A 11 -10.180 6.986 -0.251 1.00 0.00 C ATOM 168 O GLU A 11 -10.741 7.784 0.503 1.00 0.00 O ATOM 169 CB GLU A 11 -10.915 4.833 0.791 1.00 0.00 C ATOM 170 CG GLU A 11 -11.751 3.573 0.659 1.00 0.00 C ATOM 171 CD GLU A 11 -11.939 2.853 1.972 1.00 0.00 C ATOM 172 OE1 GLU A 11 -12.809 3.269 2.764 1.00 0.00 O ATOM 173 OE2 GLU A 11 -11.244 1.844 2.200 1.00 0.00 O ATOM 0 H GLU A 11 -9.438 4.089 -1.058 1.00 0.00 H new ATOM 0 HA GLU A 11 -11.768 5.758 -0.960 1.00 0.00 H new ATOM 0 HB2 GLU A 11 -9.921 4.566 1.150 1.00 0.00 H new ATOM 0 HB3 GLU A 11 -11.363 5.481 1.544 1.00 0.00 H new ATOM 0 HG2 GLU A 11 -12.727 3.832 0.249 1.00 0.00 H new ATOM 0 HG3 GLU A 11 -11.275 2.900 -0.054 1.00 0.00 H new ATOM 180 N VAL A 12 -9.039 7.263 -0.865 1.00 0.00 N ATOM 181 CA VAL A 12 -8.377 8.546 -0.690 1.00 0.00 C ATOM 182 C VAL A 12 -8.546 9.419 -1.932 1.00 0.00 C ATOM 183 O VAL A 12 -9.244 10.433 -1.903 1.00 0.00 O ATOM 184 CB VAL A 12 -6.869 8.368 -0.385 1.00 0.00 C ATOM 185 CG1 VAL A 12 -6.198 9.715 -0.145 1.00 0.00 C ATOM 186 CG2 VAL A 12 -6.668 7.446 0.813 1.00 0.00 C ATOM 0 H VAL A 12 -8.554 6.617 -1.488 1.00 0.00 H new ATOM 0 HA VAL A 12 -8.848 9.038 0.161 1.00 0.00 H new ATOM 0 HB VAL A 12 -6.401 7.908 -1.255 1.00 0.00 H new ATOM 0 HG11 VAL A 12 -5.140 9.562 0.067 1.00 0.00 H new ATOM 0 HG12 VAL A 12 -6.304 10.338 -1.033 1.00 0.00 H new ATOM 0 HG13 VAL A 12 -6.670 10.211 0.703 1.00 0.00 H new ATOM 0 HG21 VAL A 12 -5.602 7.334 1.011 1.00 0.00 H new ATOM 0 HG22 VAL A 12 -7.156 7.875 1.688 1.00 0.00 H new ATOM 0 HG23 VAL A 12 -7.102 6.470 0.597 1.00 0.00 H new ATOM 196 N CYS A 13 -7.929 9.003 -3.031 1.00 0.00 N ATOM 197 CA CYS A 13 -7.933 9.793 -4.255 1.00 0.00 C ATOM 198 C CYS A 13 -9.181 9.530 -5.095 1.00 0.00 C ATOM 199 O CYS A 13 -9.755 10.453 -5.682 1.00 0.00 O ATOM 200 CB CYS A 13 -6.681 9.474 -5.071 1.00 0.00 C ATOM 201 SG CYS A 13 -6.460 7.709 -5.398 1.00 0.00 S ATOM 0 H CYS A 13 -7.419 8.122 -3.099 1.00 0.00 H new ATOM 0 HA CYS A 13 -7.939 10.847 -3.977 1.00 0.00 H new ATOM 0 HB2 CYS A 13 -6.731 10.007 -6.020 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -5.806 9.849 -4.540 1.00 0.00 H new ATOM 0 HG CYS A 13 -5.210 7.391 -5.235 1.00 0.00 H new ATOM 207 N GLY A 14 -9.601 8.275 -5.152 1.00 0.00 N ATOM 208 CA GLY A 14 -10.725 7.910 -5.991 1.00 0.00 C ATOM 209 C GLY A 14 -10.281 7.320 -7.316 1.00 0.00 C ATOM 210 O GLY A 14 -11.089 7.143 -8.225 1.00 0.00 O ATOM 0 H GLY A 14 -9.184 7.502 -4.633 1.00 0.00 H new ATOM 0 HA2 GLY A 14 -11.350 7.189 -5.465 1.00 0.00 H new ATOM 0 HA3 GLY A 14 -11.340 8.791 -6.175 1.00 0.00 H new ATOM 214 N LYS A 15 -8.989 7.035 -7.433 1.00 0.00 N ATOM 215 CA LYS A 15 -8.449 6.401 -8.631 1.00 0.00 C ATOM 216 C LYS A 15 -8.651 4.891 -8.569 1.00 0.00 C ATOM 217 O LYS A 15 -8.807 4.327 -7.486 1.00 0.00 O ATOM 218 CB LYS A 15 -6.960 6.726 -8.782 1.00 0.00 C ATOM 219 CG LYS A 15 -6.675 8.193 -9.062 1.00 0.00 C ATOM 220 CD LYS A 15 -7.106 8.596 -10.466 1.00 0.00 C ATOM 221 CE LYS A 15 -6.749 10.043 -10.762 1.00 0.00 C ATOM 222 NZ LYS A 15 -7.066 10.423 -12.165 1.00 0.00 N ATOM 0 H LYS A 15 -8.295 7.233 -6.712 1.00 0.00 H new ATOM 0 HA LYS A 15 -8.982 6.791 -9.498 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -6.440 6.433 -7.870 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -6.547 6.125 -9.592 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -7.197 8.810 -8.331 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -5.609 8.386 -8.940 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -6.626 7.945 -11.196 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -8.182 8.456 -10.572 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -7.291 10.697 -10.079 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -5.686 10.199 -10.576 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -6.806 11.418 -12.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -6.529 9.817 -12.818 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -8.084 10.300 -12.336 1.00 0.00 H new ATOM 236 N ALA A 16 -8.625 4.247 -9.725 1.00 0.00 N ATOM 237 CA ALA A 16 -8.871 2.814 -9.813 1.00 0.00 C ATOM 238 C ALA A 16 -7.580 2.023 -9.611 1.00 0.00 C ATOM 239 O ALA A 16 -6.495 2.506 -9.934 1.00 0.00 O ATOM 240 CB ALA A 16 -9.488 2.475 -11.160 1.00 0.00 C ATOM 0 H ALA A 16 -8.435 4.696 -10.621 1.00 0.00 H new ATOM 0 HA ALA A 16 -9.566 2.536 -9.020 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -9.669 1.402 -11.218 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -10.432 3.008 -11.272 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -8.806 2.771 -11.957 1.00 0.00 H new ATOM 246 N PRO A 17 -7.680 0.806 -9.053 1.00 0.00 N ATOM 247 CA PRO A 17 -6.523 -0.068 -8.849 1.00 0.00 C ATOM 248 C PRO A 17 -6.047 -0.713 -10.150 1.00 0.00 C ATOM 249 O PRO A 17 -6.729 -1.566 -10.728 1.00 0.00 O ATOM 250 CB PRO A 17 -7.048 -1.125 -7.877 1.00 0.00 C ATOM 251 CG PRO A 17 -8.512 -1.195 -8.145 1.00 0.00 C ATOM 252 CD PRO A 17 -8.930 0.189 -8.566 1.00 0.00 C ATOM 0 HA PRO A 17 -5.656 0.477 -8.475 1.00 0.00 H new ATOM 0 HB2 PRO A 17 -6.569 -2.089 -8.045 1.00 0.00 H new ATOM 0 HB3 PRO A 17 -6.848 -0.845 -6.843 1.00 0.00 H new ATOM 0 HG2 PRO A 17 -8.730 -1.922 -8.927 1.00 0.00 H new ATOM 0 HG3 PRO A 17 -9.056 -1.512 -7.255 1.00 0.00 H new ATOM 0 HD2 PRO A 17 -9.690 0.156 -9.347 1.00 0.00 H new ATOM 0 HD3 PRO A 17 -9.353 0.749 -7.732 1.00 0.00 H new ATOM 260 N ARG A 18 -4.880 -0.292 -10.617 1.00 0.00 N ATOM 261 CA ARG A 18 -4.315 -0.821 -11.849 1.00 0.00 C ATOM 262 C ARG A 18 -3.408 -2.012 -11.552 1.00 0.00 C ATOM 263 O ARG A 18 -2.211 -1.845 -11.326 1.00 0.00 O ATOM 264 CB ARG A 18 -3.537 0.273 -12.591 1.00 0.00 C ATOM 265 CG ARG A 18 -4.378 1.500 -12.916 1.00 0.00 C ATOM 266 CD ARG A 18 -3.544 2.615 -13.525 1.00 0.00 C ATOM 267 NE ARG A 18 -2.993 2.253 -14.828 1.00 0.00 N ATOM 268 CZ ARG A 18 -2.869 3.109 -15.842 1.00 0.00 C ATOM 269 NH1 ARG A 18 -3.242 4.375 -15.697 1.00 0.00 N ATOM 270 NH2 ARG A 18 -2.366 2.698 -16.996 1.00 0.00 N ATOM 0 H ARG A 18 -4.305 0.416 -10.160 1.00 0.00 H new ATOM 0 HA ARG A 18 -5.131 -1.160 -12.487 1.00 0.00 H new ATOM 0 HB2 ARG A 18 -2.684 0.577 -11.984 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -3.138 -0.140 -13.517 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -5.173 1.222 -13.608 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -4.859 1.862 -12.007 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -4.159 3.509 -13.630 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -2.729 2.867 -12.847 1.00 0.00 H new ATOM 0 HE ARG A 18 -2.686 1.291 -14.970 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.625 4.695 -14.807 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -3.146 5.027 -16.475 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -2.074 1.727 -17.108 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -2.271 3.352 -17.773 1.00 0.00 H new ATOM 560 N PRO A 36 -10.156 -7.823 -4.257 1.00 0.00 N ATOM 561 CA PRO A 36 -8.971 -8.521 -4.780 1.00 0.00 C ATOM 562 C PRO A 36 -7.864 -7.576 -5.244 1.00 0.00 C ATOM 563 O PRO A 36 -6.725 -7.672 -4.783 1.00 0.00 O ATOM 564 CB PRO A 36 -9.514 -9.329 -5.969 1.00 0.00 C ATOM 565 CG PRO A 36 -11.000 -9.302 -5.826 1.00 0.00 C ATOM 566 CD PRO A 36 -11.323 -8.015 -5.126 1.00 0.00 C ATOM 0 HA PRO A 36 -8.505 -9.130 -4.005 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -9.203 -8.889 -6.917 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -9.137 -10.352 -5.953 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -11.487 -9.350 -6.800 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -11.353 -10.158 -5.251 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -11.445 -7.191 -5.829 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -12.248 -8.086 -4.553 1.00 0.00 H new ATOM 574 N ASN A 37 -8.200 -6.667 -6.155 1.00 0.00 N ATOM 575 CA ASN A 37 -7.205 -5.757 -6.728 1.00 0.00 C ATOM 576 C ASN A 37 -7.069 -4.477 -5.914 1.00 0.00 C ATOM 577 O ASN A 37 -6.210 -3.644 -6.195 1.00 0.00 O ATOM 578 CB ASN A 37 -7.548 -5.421 -8.182 1.00 0.00 C ATOM 579 CG ASN A 37 -6.998 -6.450 -9.153 1.00 0.00 C ATOM 580 OD1 ASN A 37 -5.924 -7.012 -8.935 1.00 0.00 O ATOM 581 ND2 ASN A 37 -7.720 -6.708 -10.234 1.00 0.00 N ATOM 0 H ASN A 37 -9.147 -6.539 -6.512 1.00 0.00 H new ATOM 0 HA ASN A 37 -6.246 -6.274 -6.700 1.00 0.00 H new ATOM 0 HB2 ASN A 37 -8.631 -5.361 -8.294 1.00 0.00 H new ATOM 0 HB3 ASN A 37 -7.147 -4.438 -8.431 1.00 0.00 H new ATOM 0 HD21 ASN A 37 -7.390 -7.391 -10.917 1.00 0.00 H new ATOM 0 HD22 ASN A 37 -8.605 -6.224 -10.383 1.00 0.00 H new ATOM 588 N LEU A 38 -7.916 -4.320 -4.909 1.00 0.00 N ATOM 589 CA LEU A 38 -7.819 -3.177 -4.017 1.00 0.00 C ATOM 590 C LEU A 38 -6.921 -3.518 -2.846 1.00 0.00 C ATOM 591 O LEU A 38 -7.285 -4.315 -1.977 1.00 0.00 O ATOM 592 CB LEU A 38 -9.199 -2.733 -3.529 1.00 0.00 C ATOM 593 CG LEU A 38 -9.957 -1.825 -4.494 1.00 0.00 C ATOM 594 CD1 LEU A 38 -11.400 -1.664 -4.047 1.00 0.00 C ATOM 595 CD2 LEU A 38 -9.277 -0.466 -4.580 1.00 0.00 C ATOM 0 H LEU A 38 -8.675 -4.966 -4.692 1.00 0.00 H new ATOM 0 HA LEU A 38 -7.385 -2.344 -4.569 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -9.803 -3.619 -3.336 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -9.083 -2.213 -2.578 1.00 0.00 H new ATOM 0 HG LEU A 38 -9.950 -2.284 -5.483 1.00 0.00 H new ATOM 0 HD11 LEU A 38 -11.927 -1.014 -4.745 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -11.885 -2.640 -4.024 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -11.425 -1.222 -3.051 1.00 0.00 H new ATOM 0 HD21 LEU A 38 -9.827 0.173 -5.271 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -9.262 -0.004 -3.593 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -8.255 -0.592 -4.937 1.00 0.00 H new ATOM 607 N GLN A 39 -5.748 -2.913 -2.836 1.00 0.00 N ATOM 608 CA GLN A 39 -4.748 -3.208 -1.828 1.00 0.00 C ATOM 609 C GLN A 39 -5.090 -2.515 -0.521 1.00 0.00 C ATOM 610 O GLN A 39 -4.891 -1.309 -0.370 1.00 0.00 O ATOM 611 CB GLN A 39 -3.363 -2.778 -2.311 1.00 0.00 C ATOM 612 CG GLN A 39 -2.941 -3.439 -3.615 1.00 0.00 C ATOM 613 CD GLN A 39 -2.841 -4.951 -3.511 1.00 0.00 C ATOM 614 OE1 GLN A 39 -3.076 -5.665 -4.483 1.00 0.00 O ATOM 615 NE2 GLN A 39 -2.470 -5.451 -2.342 1.00 0.00 N ATOM 0 H GLN A 39 -5.464 -2.211 -3.519 1.00 0.00 H new ATOM 0 HA GLN A 39 -4.738 -4.284 -1.656 1.00 0.00 H new ATOM 0 HB2 GLN A 39 -3.353 -1.696 -2.442 1.00 0.00 H new ATOM 0 HB3 GLN A 39 -2.629 -3.013 -1.540 1.00 0.00 H new ATOM 0 HG2 GLN A 39 -3.658 -3.181 -4.395 1.00 0.00 H new ATOM 0 HG3 GLN A 39 -1.976 -3.037 -3.923 1.00 0.00 H new ATOM 0 HE21 GLN A 39 -2.283 -4.827 -1.557 1.00 0.00 H new ATOM 0 HE22 GLN A 39 -2.371 -6.460 -2.227 1.00 0.00 H new ATOM 624 N LYS A 40 -5.636 -3.277 0.409 1.00 0.00 N ATOM 625 CA LYS A 40 -5.960 -2.752 1.720 1.00 0.00 C ATOM 626 C LYS A 40 -4.702 -2.671 2.573 1.00 0.00 C ATOM 627 O LYS A 40 -4.125 -3.691 2.961 1.00 0.00 O ATOM 628 CB LYS A 40 -7.038 -3.614 2.392 1.00 0.00 C ATOM 629 CG LYS A 40 -6.762 -5.111 2.337 1.00 0.00 C ATOM 630 CD LYS A 40 -7.907 -5.911 2.942 1.00 0.00 C ATOM 631 CE LYS A 40 -7.686 -7.413 2.807 1.00 0.00 C ATOM 632 NZ LYS A 40 -6.493 -7.872 3.560 1.00 0.00 N ATOM 0 H LYS A 40 -5.864 -4.263 0.279 1.00 0.00 H new ATOM 0 HA LYS A 40 -6.362 -1.745 1.612 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -7.132 -3.311 3.435 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -7.997 -3.415 1.914 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -6.610 -5.416 1.302 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -5.839 -5.332 2.873 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -8.013 -5.653 3.996 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -8.841 -5.636 2.451 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -8.568 -7.942 3.168 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -7.570 -7.669 1.754 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -6.438 -8.910 3.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -5.636 -7.465 3.134 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -6.567 -7.563 4.550 1.00 0.00 H new ATOM 646 N VAL A 41 -4.265 -1.451 2.837 1.00 0.00 N ATOM 647 CA VAL A 41 -3.057 -1.216 3.612 1.00 0.00 C ATOM 648 C VAL A 41 -3.357 -0.310 4.794 1.00 0.00 C ATOM 649 O VAL A 41 -4.381 0.374 4.819 1.00 0.00 O ATOM 650 CB VAL A 41 -1.931 -0.594 2.758 1.00 0.00 C ATOM 651 CG1 VAL A 41 -1.514 -1.543 1.643 1.00 0.00 C ATOM 652 CG2 VAL A 41 -2.355 0.752 2.190 1.00 0.00 C ATOM 0 H VAL A 41 -4.733 -0.601 2.523 1.00 0.00 H new ATOM 0 HA VAL A 41 -2.711 -2.186 3.969 1.00 0.00 H new ATOM 0 HB VAL A 41 -1.070 -0.428 3.406 1.00 0.00 H new ATOM 0 HG11 VAL A 41 -0.720 -1.085 1.054 1.00 0.00 H new ATOM 0 HG12 VAL A 41 -1.153 -2.476 2.075 1.00 0.00 H new ATOM 0 HG13 VAL A 41 -2.370 -1.748 1.001 1.00 0.00 H new ATOM 0 HG21 VAL A 41 -1.543 1.167 1.593 1.00 0.00 H new ATOM 0 HG22 VAL A 41 -3.236 0.621 1.562 1.00 0.00 H new ATOM 0 HG23 VAL A 41 -2.590 1.434 3.007 1.00 0.00 H new ATOM 662 N ARG A 42 -2.460 -0.309 5.767 1.00 0.00 N ATOM 663 CA ARG A 42 -2.647 0.475 6.977 1.00 0.00 C ATOM 664 C ARG A 42 -2.095 1.887 6.802 1.00 0.00 C ATOM 665 O ARG A 42 -0.910 2.080 6.528 1.00 0.00 O ATOM 666 CB ARG A 42 -1.987 -0.225 8.173 1.00 0.00 C ATOM 667 CG ARG A 42 -0.525 -0.582 7.950 1.00 0.00 C ATOM 668 CD ARG A 42 0.051 -1.360 9.117 1.00 0.00 C ATOM 669 NE ARG A 42 1.456 -1.693 8.903 1.00 0.00 N ATOM 670 CZ ARG A 42 2.107 -2.650 9.567 1.00 0.00 C ATOM 671 NH1 ARG A 42 1.472 -3.399 10.457 1.00 0.00 N ATOM 672 NH2 ARG A 42 3.390 -2.870 9.327 1.00 0.00 N ATOM 0 H ARG A 42 -1.592 -0.844 5.742 1.00 0.00 H new ATOM 0 HA ARG A 42 -3.716 0.556 7.172 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -2.063 0.422 9.047 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -2.542 -1.135 8.400 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -0.430 -1.172 7.038 1.00 0.00 H new ATOM 0 HG3 ARG A 42 0.053 0.330 7.801 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -0.049 -0.773 10.030 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -0.522 -2.276 9.262 1.00 0.00 H new ATOM 0 HE ARG A 42 1.972 -1.161 8.202 1.00 0.00 H new ATOM 0 HH11 ARG A 42 0.480 -3.246 10.638 1.00 0.00 H new ATOM 0 HH12 ARG A 42 1.975 -4.129 10.961 1.00 0.00 H new ATOM 0 HH21 ARG A 42 3.883 -2.307 8.633 1.00 0.00 H new ATOM 0 HH22 ARG A 42 3.886 -3.602 9.836 1.00 0.00 H new ATOM 686 N VAL A 43 -2.969 2.868 6.948 1.00 0.00 N ATOM 687 CA VAL A 43 -2.589 4.267 6.834 1.00 0.00 C ATOM 688 C VAL A 43 -2.964 5.023 8.099 1.00 0.00 C ATOM 689 O VAL A 43 -3.692 4.502 8.948 1.00 0.00 O ATOM 690 CB VAL A 43 -3.255 4.946 5.617 1.00 0.00 C ATOM 691 CG1 VAL A 43 -2.716 4.366 4.318 1.00 0.00 C ATOM 692 CG2 VAL A 43 -4.767 4.797 5.683 1.00 0.00 C ATOM 0 H VAL A 43 -3.958 2.719 7.148 1.00 0.00 H new ATOM 0 HA VAL A 43 -1.509 4.296 6.693 1.00 0.00 H new ATOM 0 HB VAL A 43 -3.014 6.009 5.643 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -3.198 4.857 3.473 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -1.639 4.528 4.266 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -2.924 3.297 4.283 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -5.218 5.282 4.817 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -5.029 3.739 5.684 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.139 5.264 6.595 1.00 0.00 H new ATOM 702 N VAL A 44 -2.452 6.238 8.230 1.00 0.00 N ATOM 703 CA VAL A 44 -2.736 7.054 9.403 1.00 0.00 C ATOM 704 C VAL A 44 -3.990 7.899 9.193 1.00 0.00 C ATOM 705 O VAL A 44 -4.236 8.432 8.109 1.00 0.00 O ATOM 706 CB VAL A 44 -1.542 7.965 9.789 1.00 0.00 C ATOM 707 CG1 VAL A 44 -1.370 9.119 8.811 1.00 0.00 C ATOM 708 CG2 VAL A 44 -1.701 8.488 11.212 1.00 0.00 C ATOM 0 H VAL A 44 -1.841 6.679 7.543 1.00 0.00 H new ATOM 0 HA VAL A 44 -2.907 6.363 10.228 1.00 0.00 H new ATOM 0 HB VAL A 44 -0.639 7.356 9.739 1.00 0.00 H new ATOM 0 HG11 VAL A 44 -0.523 9.733 9.118 1.00 0.00 H new ATOM 0 HG12 VAL A 44 -1.189 8.725 7.811 1.00 0.00 H new ATOM 0 HG13 VAL A 44 -2.275 9.727 8.803 1.00 0.00 H new ATOM 0 HG21 VAL A 44 -0.853 9.125 11.462 1.00 0.00 H new ATOM 0 HG22 VAL A 44 -2.623 9.065 11.287 1.00 0.00 H new ATOM 0 HG23 VAL A 44 -1.742 7.648 11.906 1.00 0.00 H new ATOM 718 N LEU A 45 -4.792 7.975 10.234 1.00 0.00 N ATOM 719 CA LEU A 45 -5.983 8.799 10.248 1.00 0.00 C ATOM 720 C LEU A 45 -5.652 10.174 10.823 1.00 0.00 C ATOM 721 O LEU A 45 -4.658 10.321 11.533 1.00 0.00 O ATOM 722 CB LEU A 45 -7.061 8.112 11.093 1.00 0.00 C ATOM 723 CG LEU A 45 -7.595 6.802 10.511 1.00 0.00 C ATOM 724 CD1 LEU A 45 -8.622 6.189 11.445 1.00 0.00 C ATOM 725 CD2 LEU A 45 -8.195 7.035 9.131 1.00 0.00 C ATOM 0 H LEU A 45 -4.635 7.462 11.102 1.00 0.00 H new ATOM 0 HA LEU A 45 -6.355 8.928 9.231 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -6.654 7.913 12.084 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -7.895 8.802 11.223 1.00 0.00 H new ATOM 0 HG LEU A 45 -6.764 6.105 10.408 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -8.993 5.258 11.017 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -8.160 5.986 12.411 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -9.452 6.883 11.579 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -8.570 6.092 8.733 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -9.016 7.748 9.207 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -7.430 7.432 8.464 1.00 0.00 H new ATOM 737 N PRO A 46 -6.462 11.201 10.514 1.00 0.00 N ATOM 738 CA PRO A 46 -6.280 12.551 11.067 1.00 0.00 C ATOM 739 C PRO A 46 -6.251 12.558 12.597 1.00 0.00 C ATOM 740 O PRO A 46 -5.682 13.460 13.214 1.00 0.00 O ATOM 741 CB PRO A 46 -7.501 13.320 10.554 1.00 0.00 C ATOM 742 CG PRO A 46 -7.922 12.589 9.327 1.00 0.00 C ATOM 743 CD PRO A 46 -7.592 11.142 9.570 1.00 0.00 C ATOM 0 HA PRO A 46 -5.328 12.985 10.762 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -8.298 13.338 11.297 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -7.250 14.357 10.330 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -8.988 12.720 9.142 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -7.397 12.966 8.449 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -8.440 10.602 9.992 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -7.317 10.632 8.646 1.00 0.00 H new ATOM 751 N ASP A 47 -6.863 11.545 13.206 1.00 0.00 N ATOM 752 CA ASP A 47 -6.873 11.424 14.665 1.00 0.00 C ATOM 753 C ASP A 47 -5.503 10.979 15.174 1.00 0.00 C ATOM 754 O ASP A 47 -5.177 11.153 16.349 1.00 0.00 O ATOM 755 CB ASP A 47 -7.921 10.407 15.134 1.00 0.00 C ATOM 756 CG ASP A 47 -9.304 10.663 14.572 1.00 0.00 C ATOM 757 OD1 ASP A 47 -9.892 11.724 14.863 1.00 0.00 O ATOM 758 OD2 ASP A 47 -9.812 9.799 13.831 1.00 0.00 O ATOM 0 H ASP A 47 -7.357 10.799 12.716 1.00 0.00 H new ATOM 0 HA ASP A 47 -7.121 12.406 15.068 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.600 9.406 14.845 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.971 10.424 16.223 1.00 0.00 H new ATOM 763 N GLY A 48 -4.704 10.415 14.278 1.00 0.00 N ATOM 764 CA GLY A 48 -3.432 9.834 14.664 1.00 0.00 C ATOM 765 C GLY A 48 -3.528 8.330 14.802 1.00 0.00 C ATOM 766 O GLY A 48 -2.586 7.668 15.247 1.00 0.00 O ATOM 0 H GLY A 48 -4.916 10.349 13.282 1.00 0.00 H new ATOM 0 HA2 GLY A 48 -2.676 10.085 13.920 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -3.105 10.267 15.609 1.00 0.00 H new ATOM 770 N THR A 49 -4.677 7.795 14.423 1.00 0.00 N ATOM 771 CA THR A 49 -4.929 6.373 14.500 1.00 0.00 C ATOM 772 C THR A 49 -4.434 5.683 13.236 1.00 0.00 C ATOM 773 O THR A 49 -4.273 6.316 12.201 1.00 0.00 O ATOM 774 CB THR A 49 -6.434 6.104 14.665 1.00 0.00 C ATOM 775 OG1 THR A 49 -7.016 7.107 15.507 1.00 0.00 O ATOM 776 CG2 THR A 49 -6.688 4.730 15.271 1.00 0.00 C ATOM 0 H THR A 49 -5.458 8.337 14.054 1.00 0.00 H new ATOM 0 HA THR A 49 -4.395 5.977 15.364 1.00 0.00 H new ATOM 0 HB THR A 49 -6.891 6.135 13.676 1.00 0.00 H new ATOM 0 HG1 THR A 49 -7.975 6.933 15.608 1.00 0.00 H new ATOM 0 HG21 THR A 49 -7.761 4.571 15.375 1.00 0.00 H new ATOM 0 HG22 THR A 49 -6.268 3.962 14.621 1.00 0.00 H new ATOM 0 HG23 THR A 49 -6.216 4.672 16.252 1.00 0.00 H new ATOM 784 N ILE A 50 -4.190 4.394 13.333 1.00 0.00 N ATOM 785 CA ILE A 50 -3.779 3.605 12.184 1.00 0.00 C ATOM 786 C ILE A 50 -4.892 2.640 11.797 1.00 0.00 C ATOM 787 O ILE A 50 -5.344 1.840 12.618 1.00 0.00 O ATOM 788 CB ILE A 50 -2.478 2.820 12.466 1.00 0.00 C ATOM 789 CG1 ILE A 50 -1.347 3.786 12.836 1.00 0.00 C ATOM 790 CG2 ILE A 50 -2.088 1.978 11.256 1.00 0.00 C ATOM 791 CD1 ILE A 50 -0.033 3.104 13.153 1.00 0.00 C ATOM 0 H ILE A 50 -4.269 3.864 14.201 1.00 0.00 H new ATOM 0 HA ILE A 50 -3.582 4.291 11.360 1.00 0.00 H new ATOM 0 HB ILE A 50 -2.652 2.149 13.307 1.00 0.00 H new ATOM 0 HG12 ILE A 50 -1.193 4.482 12.011 1.00 0.00 H new ATOM 0 HG13 ILE A 50 -1.655 4.377 13.699 1.00 0.00 H new ATOM 0 HG21 ILE A 50 -1.170 1.432 11.473 1.00 0.00 H new ATOM 0 HG22 ILE A 50 -2.886 1.270 11.033 1.00 0.00 H new ATOM 0 HG23 ILE A 50 -1.929 2.629 10.396 1.00 0.00 H new ATOM 0 HD11 ILE A 50 0.715 3.855 13.405 1.00 0.00 H new ATOM 0 HD12 ILE A 50 -0.168 2.429 13.998 1.00 0.00 H new ATOM 0 HD13 ILE A 50 0.301 2.536 12.285 1.00 0.00 H new ATOM 803 N LYS A 51 -5.344 2.731 10.557 1.00 0.00 N ATOM 804 CA LYS A 51 -6.433 1.889 10.082 1.00 0.00 C ATOM 805 C LYS A 51 -6.167 1.460 8.644 1.00 0.00 C ATOM 806 O LYS A 51 -5.543 2.194 7.877 1.00 0.00 O ATOM 807 CB LYS A 51 -7.765 2.645 10.180 1.00 0.00 C ATOM 808 CG LYS A 51 -8.983 1.810 9.807 1.00 0.00 C ATOM 809 CD LYS A 51 -10.277 2.599 9.953 1.00 0.00 C ATOM 810 CE LYS A 51 -10.524 3.010 11.394 1.00 0.00 C ATOM 811 NZ LYS A 51 -11.798 3.764 11.547 1.00 0.00 N ATOM 0 H LYS A 51 -4.975 3.378 9.861 1.00 0.00 H new ATOM 0 HA LYS A 51 -6.494 0.998 10.707 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -7.888 3.012 11.199 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -7.723 3.518 9.529 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.884 1.462 8.779 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.024 0.924 10.441 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.235 3.488 9.323 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -11.113 1.996 9.598 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -10.550 2.122 12.025 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.694 3.625 11.743 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -11.929 4.026 12.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -11.764 4.625 10.965 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -12.593 3.169 11.238 1.00 0.00 H new ATOM 825 N ARG A 52 -6.617 0.267 8.287 1.00 0.00 N ATOM 826 CA ARG A 52 -6.456 -0.225 6.929 1.00 0.00 C ATOM 827 C ARG A 52 -7.615 0.208 6.054 1.00 0.00 C ATOM 828 O ARG A 52 -8.778 0.119 6.453 1.00 0.00 O ATOM 829 CB ARG A 52 -6.329 -1.741 6.906 1.00 0.00 C ATOM 830 CG ARG A 52 -5.012 -2.242 7.456 1.00 0.00 C ATOM 831 CD ARG A 52 -4.966 -3.756 7.494 1.00 0.00 C ATOM 832 NE ARG A 52 -5.899 -4.300 8.477 1.00 0.00 N ATOM 833 CZ ARG A 52 -5.790 -5.506 9.035 1.00 0.00 C ATOM 834 NH1 ARG A 52 -4.785 -6.313 8.707 1.00 0.00 N ATOM 835 NH2 ARG A 52 -6.695 -5.907 9.914 1.00 0.00 N ATOM 0 H ARG A 52 -7.095 -0.376 8.918 1.00 0.00 H new ATOM 0 HA ARG A 52 -5.537 0.207 6.532 1.00 0.00 H new ATOM 0 HB2 ARG A 52 -7.145 -2.175 7.484 1.00 0.00 H new ATOM 0 HB3 ARG A 52 -6.443 -2.092 5.880 1.00 0.00 H new ATOM 0 HG2 ARG A 52 -4.194 -1.867 6.841 1.00 0.00 H new ATOM 0 HG3 ARG A 52 -4.862 -1.847 8.461 1.00 0.00 H new ATOM 0 HD2 ARG A 52 -5.205 -4.152 6.507 1.00 0.00 H new ATOM 0 HD3 ARG A 52 -3.954 -4.084 7.732 1.00 0.00 H new ATOM 0 HE ARG A 52 -6.688 -3.717 8.756 1.00 0.00 H new ATOM 0 HH11 ARG A 52 -4.090 -6.011 8.024 1.00 0.00 H new ATOM 0 HH12 ARG A 52 -4.709 -7.234 9.139 1.00 0.00 H new ATOM 0 HH21 ARG A 52 -7.472 -5.294 10.162 1.00 0.00 H new ATOM 0 HH22 ARG A 52 -6.616 -6.829 10.343 1.00 0.00 H new ATOM 849 N MET A 53 -7.284 0.674 4.868 1.00 0.00 N ATOM 850 CA MET A 53 -8.285 1.127 3.908 1.00 0.00 C ATOM 851 C MET A 53 -7.927 0.659 2.504 1.00 0.00 C ATOM 852 O MET A 53 -6.828 0.147 2.276 1.00 0.00 O ATOM 853 CB MET A 53 -8.439 2.656 3.924 1.00 0.00 C ATOM 854 CG MET A 53 -9.052 3.205 5.206 1.00 0.00 C ATOM 855 SD MET A 53 -9.570 4.930 5.063 1.00 0.00 S ATOM 856 CE MET A 53 -8.034 5.718 4.591 1.00 0.00 C ATOM 0 H MET A 53 -6.322 0.752 4.538 1.00 0.00 H new ATOM 0 HA MET A 53 -9.239 0.689 4.203 1.00 0.00 H new ATOM 0 HB2 MET A 53 -7.459 3.111 3.778 1.00 0.00 H new ATOM 0 HB3 MET A 53 -9.059 2.957 3.079 1.00 0.00 H new ATOM 0 HG2 MET A 53 -9.913 2.595 5.480 1.00 0.00 H new ATOM 0 HG3 MET A 53 -8.327 3.116 6.015 1.00 0.00 H new ATOM 0 HE1 MET A 53 -8.216 6.772 4.380 1.00 0.00 H new ATOM 0 HE2 MET A 53 -7.315 5.630 5.405 1.00 0.00 H new ATOM 0 HE3 MET A 53 -7.635 5.233 3.700 1.00 0.00 H new ATOM 866 N ARG A 54 -8.854 0.841 1.577 1.00 0.00 N ATOM 867 CA ARG A 54 -8.674 0.398 0.203 1.00 0.00 C ATOM 868 C ARG A 54 -7.866 1.414 -0.600 1.00 0.00 C ATOM 869 O ARG A 54 -8.330 2.527 -0.876 1.00 0.00 O ATOM 870 CB ARG A 54 -10.038 0.164 -0.446 1.00 0.00 C ATOM 871 CG ARG A 54 -10.797 -1.005 0.164 1.00 0.00 C ATOM 872 CD ARG A 54 -12.298 -0.886 -0.053 1.00 0.00 C ATOM 873 NE ARG A 54 -12.882 0.174 0.766 1.00 0.00 N ATOM 874 CZ ARG A 54 -14.192 0.408 0.888 1.00 0.00 C ATOM 875 NH1 ARG A 54 -15.075 -0.343 0.243 1.00 0.00 N ATOM 876 NH2 ARG A 54 -14.620 1.398 1.661 1.00 0.00 N ATOM 0 H ARG A 54 -9.749 1.298 1.754 1.00 0.00 H new ATOM 0 HA ARG A 54 -8.116 -0.538 0.210 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -10.639 1.069 -0.351 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -9.900 -0.017 -1.512 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -10.440 -1.937 -0.274 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -10.588 -1.055 1.233 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -12.498 -0.684 -1.105 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -12.776 -1.836 0.186 1.00 0.00 H new ATOM 0 HE ARG A 54 -12.243 0.779 1.282 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -14.756 -1.107 -0.353 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -16.073 -0.156 0.343 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -13.949 1.980 2.162 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -15.620 1.577 1.754 1.00 0.00 H new ATOM 890 N VAL A 55 -6.648 1.033 -0.954 1.00 0.00 N ATOM 891 CA VAL A 55 -5.771 1.887 -1.739 1.00 0.00 C ATOM 892 C VAL A 55 -5.496 1.244 -3.094 1.00 0.00 C ATOM 893 O VAL A 55 -5.415 0.020 -3.210 1.00 0.00 O ATOM 894 CB VAL A 55 -4.439 2.157 -0.999 1.00 0.00 C ATOM 895 CG1 VAL A 55 -3.544 3.099 -1.791 1.00 0.00 C ATOM 896 CG2 VAL A 55 -4.704 2.724 0.386 1.00 0.00 C ATOM 0 H VAL A 55 -6.242 0.130 -0.707 1.00 0.00 H new ATOM 0 HA VAL A 55 -6.273 2.843 -1.887 1.00 0.00 H new ATOM 0 HB VAL A 55 -3.918 1.205 -0.897 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.617 3.267 -1.243 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.317 2.656 -2.760 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -4.056 4.050 -1.938 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -3.756 2.908 0.892 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.255 3.660 0.297 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -5.292 2.011 0.965 1.00 0.00 H new ATOM 906 N CYS A 56 -5.379 2.070 -4.120 1.00 0.00 N ATOM 907 CA CYS A 56 -5.158 1.576 -5.468 1.00 0.00 C ATOM 908 C CYS A 56 -3.667 1.473 -5.761 1.00 0.00 C ATOM 909 O CYS A 56 -2.861 2.212 -5.189 1.00 0.00 O ATOM 910 CB CYS A 56 -5.827 2.501 -6.485 1.00 0.00 C ATOM 911 SG CYS A 56 -5.264 4.218 -6.406 1.00 0.00 S ATOM 0 H CYS A 56 -5.433 3.086 -4.045 1.00 0.00 H new ATOM 0 HA CYS A 56 -5.599 0.582 -5.548 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -5.642 2.115 -7.487 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -6.905 2.476 -6.328 1.00 0.00 H new ATOM 0 HG CYS A 56 -4.690 4.434 -5.260 1.00 0.00 H new ATOM 917 N THR A 57 -3.310 0.559 -6.655 1.00 0.00 N ATOM 918 CA THR A 57 -1.924 0.379 -7.070 1.00 0.00 C ATOM 919 C THR A 57 -1.358 1.667 -7.670 1.00 0.00 C ATOM 920 O THR A 57 -0.152 1.896 -7.645 1.00 0.00 O ATOM 921 CB THR A 57 -1.807 -0.755 -8.102 1.00 0.00 C ATOM 922 OG1 THR A 57 -2.753 -1.790 -7.791 1.00 0.00 O ATOM 923 CG2 THR A 57 -0.394 -1.332 -8.110 1.00 0.00 C ATOM 0 H THR A 57 -3.968 -0.074 -7.110 1.00 0.00 H new ATOM 0 HA THR A 57 -1.348 0.119 -6.182 1.00 0.00 H new ATOM 0 HB THR A 57 -2.021 -0.350 -9.091 1.00 0.00 H new ATOM 0 HG1 THR A 57 -2.678 -2.511 -8.451 1.00 0.00 H new ATOM 0 HG21 THR A 57 -0.332 -2.133 -8.847 1.00 0.00 H new ATOM 0 HG22 THR A 57 0.318 -0.547 -8.366 1.00 0.00 H new ATOM 0 HG23 THR A 57 -0.157 -1.728 -7.123 1.00 0.00 H new ATOM 931 N SER A 58 -2.237 2.508 -8.199 1.00 0.00 N ATOM 932 CA SER A 58 -1.836 3.787 -8.766 1.00 0.00 C ATOM 933 C SER A 58 -1.181 4.662 -7.695 1.00 0.00 C ATOM 934 O SER A 58 -0.123 5.257 -7.919 1.00 0.00 O ATOM 935 CB SER A 58 -3.058 4.479 -9.362 1.00 0.00 C ATOM 936 OG SER A 58 -3.789 3.572 -10.176 1.00 0.00 O ATOM 0 H SER A 58 -3.239 2.325 -8.247 1.00 0.00 H new ATOM 0 HA SER A 58 -1.103 3.621 -9.556 1.00 0.00 H new ATOM 0 HB2 SER A 58 -3.696 4.857 -8.563 1.00 0.00 H new ATOM 0 HB3 SER A 58 -2.745 5.339 -9.954 1.00 0.00 H new ATOM 0 HG SER A 58 -4.691 3.458 -9.810 1.00 0.00 H new ATOM 942 N CYS A 59 -1.803 4.715 -6.523 1.00 0.00 N ATOM 943 CA CYS A 59 -1.232 5.417 -5.387 1.00 0.00 C ATOM 944 C CYS A 59 0.007 4.693 -4.876 1.00 0.00 C ATOM 945 O CYS A 59 0.961 5.326 -4.432 1.00 0.00 O ATOM 946 CB CYS A 59 -2.265 5.550 -4.268 1.00 0.00 C ATOM 947 SG CYS A 59 -3.435 6.904 -4.504 1.00 0.00 S ATOM 0 H CYS A 59 -2.706 4.278 -6.337 1.00 0.00 H new ATOM 0 HA CYS A 59 -0.939 6.415 -5.714 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -2.819 4.615 -4.186 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -1.744 5.695 -3.322 1.00 0.00 H new ATOM 0 HG CYS A 59 -3.042 7.941 -3.825 1.00 0.00 H new ATOM 953 N LEU A 60 -0.009 3.369 -4.954 1.00 0.00 N ATOM 954 CA LEU A 60 1.098 2.556 -4.466 1.00 0.00 C ATOM 955 C LEU A 60 2.363 2.761 -5.299 1.00 0.00 C ATOM 956 O LEU A 60 3.451 2.947 -4.753 1.00 0.00 O ATOM 957 CB LEU A 60 0.708 1.075 -4.460 1.00 0.00 C ATOM 958 CG LEU A 60 -0.425 0.702 -3.501 1.00 0.00 C ATOM 959 CD1 LEU A 60 -0.633 -0.800 -3.493 1.00 0.00 C ATOM 960 CD2 LEU A 60 -0.129 1.206 -2.093 1.00 0.00 C ATOM 0 H LEU A 60 -0.780 2.833 -5.352 1.00 0.00 H new ATOM 0 HA LEU A 60 1.315 2.876 -3.447 1.00 0.00 H new ATOM 0 HB2 LEU A 60 0.416 0.789 -5.470 1.00 0.00 H new ATOM 0 HB3 LEU A 60 1.588 0.485 -4.204 1.00 0.00 H new ATOM 0 HG LEU A 60 -1.341 1.180 -3.848 1.00 0.00 H new ATOM 0 HD11 LEU A 60 -1.442 -1.052 -2.807 1.00 0.00 H new ATOM 0 HD12 LEU A 60 -0.891 -1.137 -4.497 1.00 0.00 H new ATOM 0 HD13 LEU A 60 0.284 -1.293 -3.169 1.00 0.00 H new ATOM 0 HD21 LEU A 60 -0.947 0.930 -1.428 1.00 0.00 H new ATOM 0 HD22 LEU A 60 0.797 0.758 -1.734 1.00 0.00 H new ATOM 0 HD23 LEU A 60 -0.025 2.291 -2.109 1.00 0.00 H new ATOM 972 N LYS A 61 2.213 2.754 -6.618 1.00 0.00 N ATOM 973 CA LYS A 61 3.354 2.888 -7.527 1.00 0.00 C ATOM 974 C LYS A 61 3.892 4.319 -7.554 1.00 0.00 C ATOM 975 O LYS A 61 4.926 4.593 -8.165 1.00 0.00 O ATOM 976 CB LYS A 61 2.963 2.461 -8.945 1.00 0.00 C ATOM 977 CG LYS A 61 2.611 0.987 -9.081 1.00 0.00 C ATOM 978 CD LYS A 61 3.778 0.085 -8.702 1.00 0.00 C ATOM 979 CE LYS A 61 3.512 -1.359 -9.101 1.00 0.00 C ATOM 980 NZ LYS A 61 4.630 -2.260 -8.720 1.00 0.00 N ATOM 0 H LYS A 61 1.312 2.657 -7.087 1.00 0.00 H new ATOM 0 HA LYS A 61 4.142 2.234 -7.154 1.00 0.00 H new ATOM 0 HB2 LYS A 61 2.110 3.057 -9.269 1.00 0.00 H new ATOM 0 HB3 LYS A 61 3.787 2.689 -9.621 1.00 0.00 H new ATOM 0 HG2 LYS A 61 1.755 0.759 -8.446 1.00 0.00 H new ATOM 0 HG3 LYS A 61 2.311 0.779 -10.108 1.00 0.00 H new ATOM 0 HD2 LYS A 61 4.687 0.438 -9.190 1.00 0.00 H new ATOM 0 HD3 LYS A 61 3.950 0.142 -7.627 1.00 0.00 H new ATOM 0 HE2 LYS A 61 2.593 -1.702 -8.626 1.00 0.00 H new ATOM 0 HE3 LYS A 61 3.354 -1.414 -10.178 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 4.406 -3.233 -9.011 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 5.503 -1.949 -9.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 4.765 -2.229 -7.689 1.00 0.00 H new ATOM 994 N SER A 62 3.180 5.228 -6.909 1.00 0.00 N ATOM 995 CA SER A 62 3.618 6.609 -6.827 1.00 0.00 C ATOM 996 C SER A 62 3.883 7.010 -5.379 1.00 0.00 C ATOM 997 O SER A 62 4.334 8.123 -5.111 1.00 0.00 O ATOM 998 CB SER A 62 2.562 7.533 -7.445 1.00 0.00 C ATOM 999 OG SER A 62 2.942 8.893 -7.333 1.00 0.00 O ATOM 0 H SER A 62 2.298 5.034 -6.436 1.00 0.00 H new ATOM 0 HA SER A 62 4.549 6.707 -7.385 1.00 0.00 H new ATOM 0 HB2 SER A 62 2.421 7.277 -8.495 1.00 0.00 H new ATOM 0 HB3 SER A 62 1.604 7.378 -6.948 1.00 0.00 H new ATOM 0 HG SER A 62 3.504 9.011 -6.539 1.00 0.00 H new ATOM 1005 N GLY A 63 3.599 6.099 -4.451 1.00 0.00 N ATOM 1006 CA GLY A 63 3.715 6.408 -3.036 1.00 0.00 C ATOM 1007 C GLY A 63 2.826 7.568 -2.630 1.00 0.00 C ATOM 1008 O GLY A 63 3.103 8.258 -1.645 1.00 0.00 O ATOM 0 H GLY A 63 3.289 5.149 -4.655 1.00 0.00 H new ATOM 0 HA2 GLY A 63 3.451 5.527 -2.450 1.00 0.00 H new ATOM 0 HA3 GLY A 63 4.752 6.648 -2.802 1.00 0.00 H new ATOM 1012 N LYS A 64 1.735 7.758 -3.368 1.00 0.00 N ATOM 1013 CA LYS A 64 0.890 8.932 -3.208 1.00 0.00 C ATOM 1014 C LYS A 64 -0.170 8.703 -2.135 1.00 0.00 C ATOM 1015 O LYS A 64 -1.374 8.792 -2.378 1.00 0.00 O ATOM 1016 CB LYS A 64 0.246 9.320 -4.547 1.00 0.00 C ATOM 1017 CG LYS A 64 -0.499 10.649 -4.508 1.00 0.00 C ATOM 1018 CD LYS A 64 0.362 11.746 -3.901 1.00 0.00 C ATOM 1019 CE LYS A 64 -0.433 13.017 -3.661 1.00 0.00 C ATOM 1020 NZ LYS A 64 0.324 13.995 -2.838 1.00 0.00 N ATOM 0 H LYS A 64 1.416 7.108 -4.086 1.00 0.00 H new ATOM 0 HA LYS A 64 1.518 9.761 -2.880 1.00 0.00 H new ATOM 0 HB2 LYS A 64 1.021 9.371 -5.311 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -0.447 8.534 -4.848 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -0.795 10.933 -5.518 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -1.415 10.539 -3.927 1.00 0.00 H new ATOM 0 HD2 LYS A 64 0.784 11.397 -2.958 1.00 0.00 H new ATOM 0 HD3 LYS A 64 1.199 11.961 -4.565 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -0.691 13.470 -4.618 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -1.370 12.771 -3.162 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -0.252 14.849 -2.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 0.549 13.572 -1.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 1.206 14.250 -3.326 1.00 0.00 H new ATOM 1034 N VAL A 65 0.310 8.371 -0.951 1.00 0.00 N ATOM 1035 CA VAL A 65 -0.510 8.301 0.243 1.00 0.00 C ATOM 1036 C VAL A 65 0.328 8.795 1.405 1.00 0.00 C ATOM 1037 O VAL A 65 1.552 8.763 1.331 1.00 0.00 O ATOM 1038 CB VAL A 65 -1.019 6.869 0.538 1.00 0.00 C ATOM 1039 CG1 VAL A 65 -2.138 6.474 -0.416 1.00 0.00 C ATOM 1040 CG2 VAL A 65 0.117 5.860 0.461 1.00 0.00 C ATOM 0 H VAL A 65 1.290 8.140 -0.790 1.00 0.00 H new ATOM 0 HA VAL A 65 -1.396 8.919 0.093 1.00 0.00 H new ATOM 0 HB VAL A 65 -1.417 6.866 1.553 1.00 0.00 H new ATOM 0 HG11 VAL A 65 -2.474 5.464 -0.184 1.00 0.00 H new ATOM 0 HG12 VAL A 65 -2.971 7.168 -0.307 1.00 0.00 H new ATOM 0 HG13 VAL A 65 -1.770 6.507 -1.442 1.00 0.00 H new ATOM 0 HG21 VAL A 65 -0.268 4.862 0.672 1.00 0.00 H new ATOM 0 HG22 VAL A 65 0.552 5.877 -0.538 1.00 0.00 H new ATOM 0 HG23 VAL A 65 0.882 6.117 1.194 1.00 0.00 H new ATOM 1050 N LYS A 66 -0.304 9.258 2.466 1.00 0.00 N ATOM 1051 CA LYS A 66 0.444 9.796 3.597 1.00 0.00 C ATOM 1052 C LYS A 66 0.865 8.694 4.567 1.00 0.00 C ATOM 1053 O LYS A 66 1.476 8.969 5.602 1.00 0.00 O ATOM 1054 CB LYS A 66 -0.339 10.913 4.314 1.00 0.00 C ATOM 1055 CG LYS A 66 -1.859 10.773 4.287 1.00 0.00 C ATOM 1056 CD LYS A 66 -2.361 9.653 5.183 1.00 0.00 C ATOM 1057 CE LYS A 66 -3.878 9.625 5.229 1.00 0.00 C ATOM 1058 NZ LYS A 66 -4.441 10.904 5.732 1.00 0.00 N ATOM 0 H LYS A 66 -1.318 9.275 2.573 1.00 0.00 H new ATOM 0 HA LYS A 66 1.355 10.243 3.199 1.00 0.00 H new ATOM 0 HB2 LYS A 66 -0.014 10.951 5.354 1.00 0.00 H new ATOM 0 HB3 LYS A 66 -0.072 11.868 3.862 1.00 0.00 H new ATOM 0 HG2 LYS A 66 -2.312 11.714 4.600 1.00 0.00 H new ATOM 0 HG3 LYS A 66 -2.185 10.587 3.263 1.00 0.00 H new ATOM 0 HD2 LYS A 66 -1.988 8.696 4.817 1.00 0.00 H new ATOM 0 HD3 LYS A 66 -1.966 9.785 6.190 1.00 0.00 H new ATOM 0 HE2 LYS A 66 -4.268 9.425 4.231 1.00 0.00 H new ATOM 0 HE3 LYS A 66 -4.207 8.807 5.870 1.00 0.00 H new ATOM 0 HZ1 LYS A 66 -5.413 10.747 6.068 1.00 0.00 H new ATOM 0 HZ2 LYS A 66 -3.856 11.256 6.517 1.00 0.00 H new ATOM 0 HZ3 LYS A 66 -4.449 11.606 4.964 1.00 0.00 H new ATOM 1072 N LYS A 67 0.553 7.445 4.209 1.00 0.00 N ATOM 1073 CA LYS A 67 0.961 6.274 4.991 1.00 0.00 C ATOM 1074 C LYS A 67 0.452 6.342 6.422 1.00 0.00 C ATOM 1075 O LYS A 67 -0.413 7.149 6.736 1.00 0.00 O ATOM 1076 CB LYS A 67 2.492 6.117 4.979 1.00 0.00 C ATOM 1077 CG LYS A 67 3.041 5.377 3.764 1.00 0.00 C ATOM 1078 CD LYS A 67 3.063 6.240 2.505 1.00 0.00 C ATOM 1079 CE LYS A 67 4.109 7.345 2.591 1.00 0.00 C ATOM 1080 NZ LYS A 67 4.109 8.214 1.378 1.00 0.00 N ATOM 0 H LYS A 67 0.014 7.218 3.374 1.00 0.00 H new ATOM 0 HA LYS A 67 0.511 5.400 4.520 1.00 0.00 H new ATOM 0 HB2 LYS A 67 2.947 7.107 5.022 1.00 0.00 H new ATOM 0 HB3 LYS A 67 2.797 5.586 5.881 1.00 0.00 H new ATOM 0 HG2 LYS A 67 4.052 5.033 3.981 1.00 0.00 H new ATOM 0 HG3 LYS A 67 2.435 4.490 3.580 1.00 0.00 H new ATOM 0 HD2 LYS A 67 3.269 5.612 1.638 1.00 0.00 H new ATOM 0 HD3 LYS A 67 2.079 6.683 2.351 1.00 0.00 H new ATOM 0 HE2 LYS A 67 3.919 7.956 3.474 1.00 0.00 H new ATOM 0 HE3 LYS A 67 5.096 6.900 2.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 67 4.900 8.887 1.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 67 4.215 7.624 0.528 1.00 0.00 H new ATOM 0 HZ3 LYS A 67 3.212 8.738 1.326 1.00 0.00 H new ATOM 1094 N TYR A 68 0.960 5.454 7.268 1.00 0.00 N ATOM 1095 CA TYR A 68 0.565 5.427 8.671 1.00 0.00 C ATOM 1096 C TYR A 68 1.541 6.223 9.527 1.00 0.00 C ATOM 1097 O TYR A 68 1.273 6.524 10.687 1.00 0.00 O ATOM 1098 CB TYR A 68 0.451 3.978 9.175 1.00 0.00 C ATOM 1099 CG TYR A 68 1.721 3.157 9.050 1.00 0.00 C ATOM 1100 CD1 TYR A 68 2.171 2.709 7.811 1.00 0.00 C ATOM 1101 CD2 TYR A 68 2.469 2.824 10.175 1.00 0.00 C ATOM 1102 CE1 TYR A 68 3.323 1.955 7.698 1.00 0.00 C ATOM 1103 CE2 TYR A 68 3.622 2.070 10.066 1.00 0.00 C ATOM 1104 CZ TYR A 68 4.046 1.640 8.827 1.00 0.00 C ATOM 1105 OH TYR A 68 5.198 0.894 8.713 1.00 0.00 O ATOM 0 H TYR A 68 1.645 4.744 7.008 1.00 0.00 H new ATOM 0 HA TYR A 68 -0.415 5.896 8.756 1.00 0.00 H new ATOM 0 HB2 TYR A 68 0.148 3.996 10.222 1.00 0.00 H new ATOM 0 HB3 TYR A 68 -0.344 3.478 8.622 1.00 0.00 H new ATOM 0 HD1 TYR A 68 1.609 2.955 6.922 1.00 0.00 H new ATOM 0 HD2 TYR A 68 2.143 3.160 11.148 1.00 0.00 H new ATOM 0 HE1 TYR A 68 3.655 1.614 6.729 1.00 0.00 H new ATOM 0 HE2 TYR A 68 4.190 1.818 10.950 1.00 0.00 H new ATOM 0 HH TYR A 68 5.590 0.760 9.601 1.00 0.00 H new