USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 181 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 44 CYS SG : rot 170:sc= 0.324 USER MOD Set 1.2: A 49 CYS SG : rot -164:sc= -0.56! USER MOD Set 1.3: A 62 HIS : no HD1:sc= -3.13! C(o=-3.4!,f=-3.7!) USER MOD Set 1.4: A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.53 K(o=-1.5,f=-2.5!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.382 F(o=-2.1!,f=-0.38) USER MOD Single : A 57 HIS : no HD1:sc= -0.293 X(o=-0.29,f=-0.29) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.553 -7.386 -6.630 1.00 0.00 N ATOM 54 CA TYR A 42 -10.461 -6.102 -5.881 1.00 0.00 C ATOM 55 C TYR A 42 -9.058 -5.530 -5.940 1.00 0.00 C ATOM 56 O TYR A 42 -8.315 -5.578 -4.984 1.00 0.00 O ATOM 57 CB TYR A 42 -10.880 -6.320 -4.418 1.00 0.00 C ATOM 58 CG TYR A 42 -12.374 -6.625 -4.373 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.293 -5.613 -4.565 1.00 0.00 C ATOM 60 CD2 TYR A 42 -12.828 -7.905 -4.143 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.644 -5.876 -4.528 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.182 -8.171 -4.105 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.101 -7.157 -4.297 1.00 0.00 C ATOM 64 OH TYR A 42 -16.455 -7.423 -4.263 1.00 0.00 O ATOM 0 HA TYR A 42 -11.136 -5.386 -6.349 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.314 -7.143 -3.982 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.658 -5.432 -3.826 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.949 -4.605 -4.746 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.120 -8.706 -3.991 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.351 -5.074 -4.681 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.526 -9.179 -3.924 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.597 -8.377 -4.090 1.00 0.00 H new ATOM 74 N SER A 43 -8.723 -4.999 -7.092 1.00 0.00 N ATOM 75 CA SER A 43 -7.371 -4.400 -7.286 1.00 0.00 C ATOM 76 C SER A 43 -7.489 -2.914 -7.537 1.00 0.00 C ATOM 77 O SER A 43 -7.395 -2.460 -8.659 1.00 0.00 O ATOM 78 CB SER A 43 -6.730 -5.051 -8.514 1.00 0.00 C ATOM 79 OG SER A 43 -6.496 -6.394 -8.115 1.00 0.00 O ATOM 0 H SER A 43 -9.333 -4.956 -7.908 1.00 0.00 H new ATOM 0 HA SER A 43 -6.768 -4.566 -6.393 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.390 -5.002 -9.380 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.802 -4.551 -8.791 1.00 0.00 H new ATOM 0 HG SER A 43 -6.083 -6.888 -8.854 1.00 0.00 H new ATOM 85 N CYS A 44 -7.691 -2.178 -6.484 1.00 0.00 N ATOM 86 CA CYS A 44 -7.820 -0.714 -6.631 1.00 0.00 C ATOM 87 C CYS A 44 -6.751 -0.158 -7.576 1.00 0.00 C ATOM 88 O CYS A 44 -5.575 -0.403 -7.393 1.00 0.00 O ATOM 89 CB CYS A 44 -7.628 -0.088 -5.253 1.00 0.00 C ATOM 90 SG CYS A 44 -7.439 1.691 -5.189 1.00 0.00 S ATOM 0 H CYS A 44 -7.772 -2.531 -5.530 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.800 -0.480 -7.046 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.483 -0.360 -4.635 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.747 -0.539 -4.795 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.500 2.090 -3.953 1.00 0.00 H new ATOM 95 N ASP A 45 -7.187 0.584 -8.576 1.00 0.00 N ATOM 96 CA ASP A 45 -6.216 1.176 -9.560 1.00 0.00 C ATOM 97 C ASP A 45 -6.214 2.699 -9.482 1.00 0.00 C ATOM 98 O ASP A 45 -6.516 3.372 -10.449 1.00 0.00 O ATOM 99 CB ASP A 45 -6.657 0.763 -10.975 1.00 0.00 C ATOM 100 CG ASP A 45 -6.971 -0.734 -10.992 1.00 0.00 C ATOM 101 OD1 ASP A 45 -6.035 -1.480 -11.223 1.00 0.00 O ATOM 102 OD2 ASP A 45 -8.130 -1.046 -10.774 1.00 0.00 O ATOM 0 H ASP A 45 -8.168 0.803 -8.751 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.214 0.814 -9.329 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.536 1.334 -11.275 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.869 0.989 -11.694 1.00 0.00 H new ATOM 107 N HIS A 46 -5.871 3.223 -8.328 1.00 0.00 N ATOM 108 CA HIS A 46 -5.841 4.702 -8.166 1.00 0.00 C ATOM 109 C HIS A 46 -4.429 5.234 -8.548 1.00 0.00 C ATOM 110 O HIS A 46 -3.443 4.590 -8.260 1.00 0.00 O ATOM 111 CB HIS A 46 -6.132 4.986 -6.669 1.00 0.00 C ATOM 112 CG HIS A 46 -5.722 6.411 -6.289 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.452 7.419 -6.386 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.534 6.866 -5.759 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.860 8.463 -5.979 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.621 8.210 -5.556 1.00 0.00 N ATOM 0 H HIS A 46 -5.613 2.689 -7.498 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.574 5.193 -8.806 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.194 4.844 -6.468 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.592 4.271 -6.048 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.671 6.254 -5.540 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.308 9.446 -5.975 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.924 8.852 -5.180 1.00 0.00 H new ATOM 124 N PRO A 47 -4.343 6.400 -9.200 1.00 0.00 N ATOM 125 CA PRO A 47 -3.040 6.941 -9.581 1.00 0.00 C ATOM 126 C PRO A 47 -2.054 6.901 -8.407 1.00 0.00 C ATOM 127 O PRO A 47 -2.156 7.676 -7.478 1.00 0.00 O ATOM 128 CB PRO A 47 -3.329 8.412 -10.022 1.00 0.00 C ATOM 129 CG PRO A 47 -4.888 8.580 -10.061 1.00 0.00 C ATOM 130 CD PRO A 47 -5.502 7.241 -9.569 1.00 0.00 C ATOM 0 HA PRO A 47 -2.576 6.358 -10.377 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.882 9.119 -9.323 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -2.895 8.614 -11.001 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.203 9.406 -9.423 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.226 8.811 -11.071 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.162 7.399 -8.716 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.098 6.770 -10.350 1.00 0.00 H new ATOM 138 N GLY A 48 -1.115 5.987 -8.479 1.00 0.00 N ATOM 139 CA GLY A 48 -0.103 5.867 -7.379 1.00 0.00 C ATOM 140 C GLY A 48 -0.565 4.848 -6.334 1.00 0.00 C ATOM 141 O GLY A 48 -0.701 5.169 -5.169 1.00 0.00 O ATOM 0 H GLY A 48 -1.005 5.323 -9.246 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.858 5.562 -7.793 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.047 6.838 -6.907 1.00 0.00 H new ATOM 145 N CYS A 49 -0.796 3.637 -6.771 1.00 0.00 N ATOM 146 CA CYS A 49 -1.247 2.591 -5.817 1.00 0.00 C ATOM 147 C CYS A 49 -1.051 1.199 -6.394 1.00 0.00 C ATOM 148 O CYS A 49 -0.898 1.030 -7.587 1.00 0.00 O ATOM 149 CB CYS A 49 -2.738 2.793 -5.542 1.00 0.00 C ATOM 150 SG CYS A 49 -3.675 1.351 -4.995 1.00 0.00 S ATOM 0 H CYS A 49 -0.692 3.333 -7.739 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.659 2.678 -4.904 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.840 3.570 -4.785 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.202 3.172 -6.453 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.947 1.584 -5.128 1.00 0.00 H new ATOM 155 N ASP A 50 -1.065 0.226 -5.528 1.00 0.00 N ATOM 156 CA ASP A 50 -0.883 -1.170 -5.988 1.00 0.00 C ATOM 157 C ASP A 50 -1.086 -2.144 -4.832 1.00 0.00 C ATOM 158 O ASP A 50 -0.147 -2.755 -4.363 1.00 0.00 O ATOM 159 CB ASP A 50 0.553 -1.323 -6.519 1.00 0.00 C ATOM 160 CG ASP A 50 0.796 -2.781 -6.914 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.347 -3.130 -7.994 1.00 0.00 O ATOM 162 OD2 ASP A 50 1.418 -3.462 -6.116 1.00 0.00 O ATOM 0 H ASP A 50 -1.195 0.341 -4.523 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.613 -1.390 -6.767 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.706 -0.671 -7.379 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.269 -1.017 -5.756 1.00 0.00 H new ATOM 167 N LYS A 51 -2.324 -2.270 -4.389 1.00 0.00 N ATOM 168 CA LYS A 51 -2.626 -3.206 -3.251 1.00 0.00 C ATOM 169 C LYS A 51 -3.825 -4.102 -3.574 1.00 0.00 C ATOM 170 O LYS A 51 -4.962 -3.709 -3.403 1.00 0.00 O ATOM 171 CB LYS A 51 -2.960 -2.356 -2.003 1.00 0.00 C ATOM 172 CG LYS A 51 -1.677 -1.575 -1.531 1.00 0.00 C ATOM 173 CD LYS A 51 -1.499 -1.707 -0.005 1.00 0.00 C ATOM 174 CE LYS A 51 -2.606 -0.925 0.701 1.00 0.00 C ATOM 175 NZ LYS A 51 -2.518 -1.114 2.177 1.00 0.00 N ATOM 0 H LYS A 51 -3.130 -1.769 -4.764 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.759 -3.843 -3.077 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.760 -1.653 -2.234 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.322 -2.998 -1.200 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.797 -1.966 -2.041 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.763 -0.523 -1.804 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.535 -2.756 0.288 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -0.522 -1.327 0.293 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -2.523 0.134 0.458 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -3.580 -1.258 0.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.277 -0.576 2.642 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.620 -2.124 2.404 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.595 -0.774 2.516 1.00 0.00 H new ATOM 189 N ALA A 52 -3.544 -5.300 -4.036 1.00 0.00 N ATOM 190 CA ALA A 52 -4.651 -6.240 -4.375 1.00 0.00 C ATOM 191 C ALA A 52 -5.437 -6.622 -3.133 1.00 0.00 C ATOM 192 O ALA A 52 -4.939 -6.518 -2.030 1.00 0.00 O ATOM 193 CB ALA A 52 -4.040 -7.512 -4.981 1.00 0.00 C ATOM 0 H ALA A 52 -2.602 -5.661 -4.190 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.325 -5.753 -5.080 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.836 -8.212 -5.236 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.482 -7.254 -5.881 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.368 -7.974 -4.257 1.00 0.00 H new ATOM 199 N PHE A 53 -6.668 -7.063 -3.326 1.00 0.00 N ATOM 200 CA PHE A 53 -7.500 -7.457 -2.147 1.00 0.00 C ATOM 201 C PHE A 53 -8.331 -8.705 -2.458 1.00 0.00 C ATOM 202 O PHE A 53 -8.072 -9.399 -3.420 1.00 0.00 O ATOM 203 CB PHE A 53 -8.435 -6.282 -1.825 1.00 0.00 C ATOM 204 CG PHE A 53 -7.651 -5.203 -1.070 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.359 -5.354 0.274 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.227 -4.059 -1.725 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.655 -4.374 0.948 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.525 -3.086 -1.049 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.239 -3.242 0.284 1.00 0.00 C ATOM 0 H PHE A 53 -7.120 -7.163 -4.235 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.855 -7.688 -1.300 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.850 -5.870 -2.745 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.276 -6.626 -1.222 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.682 -6.241 0.798 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.449 -3.929 -2.774 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.431 -4.496 1.997 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.199 -2.198 -1.569 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.688 -2.478 0.812 1.00 0.00 H new ATOM 219 N VAL A 54 -9.321 -8.963 -1.632 1.00 0.00 N ATOM 220 CA VAL A 54 -10.191 -10.163 -1.850 1.00 0.00 C ATOM 221 C VAL A 54 -11.664 -9.819 -1.627 1.00 0.00 C ATOM 222 O VAL A 54 -12.527 -10.311 -2.327 1.00 0.00 O ATOM 223 CB VAL A 54 -9.763 -11.251 -0.821 1.00 0.00 C ATOM 224 CG1 VAL A 54 -8.370 -11.864 -1.229 1.00 0.00 C ATOM 225 CG2 VAL A 54 -9.655 -10.616 0.584 1.00 0.00 C ATOM 0 H VAL A 54 -9.562 -8.396 -0.819 1.00 0.00 H new ATOM 0 HA VAL A 54 -10.075 -10.515 -2.875 1.00 0.00 H new ATOM 0 HB VAL A 54 -10.511 -12.044 -0.809 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.080 -12.624 -0.503 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.447 -12.317 -2.217 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -7.618 -11.076 -1.249 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -9.356 -11.377 1.305 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -8.911 -9.819 0.567 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -10.622 -10.204 0.872 1.00 0.00 H new ATOM 235 N ARG A 55 -11.923 -8.983 -0.646 1.00 0.00 N ATOM 236 CA ARG A 55 -13.341 -8.581 -0.345 1.00 0.00 C ATOM 237 C ARG A 55 -13.556 -7.103 -0.663 1.00 0.00 C ATOM 238 O ARG A 55 -12.634 -6.406 -1.039 1.00 0.00 O ATOM 239 CB ARG A 55 -13.604 -8.808 1.158 1.00 0.00 C ATOM 240 CG ARG A 55 -13.783 -10.309 1.422 1.00 0.00 C ATOM 241 CD ARG A 55 -14.275 -10.510 2.858 1.00 0.00 C ATOM 242 NE ARG A 55 -13.297 -9.885 3.799 1.00 0.00 N ATOM 243 CZ ARG A 55 -12.222 -10.544 4.146 1.00 0.00 C ATOM 244 NH1 ARG A 55 -11.899 -11.621 3.482 1.00 0.00 N ATOM 245 NH2 ARG A 55 -11.507 -10.103 5.145 1.00 0.00 N ATOM 0 H ARG A 55 -11.217 -8.562 -0.042 1.00 0.00 H new ATOM 0 HA ARG A 55 -14.021 -9.177 -0.954 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.773 -8.420 1.747 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -14.496 -8.264 1.469 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.498 -10.732 0.717 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -12.839 -10.833 1.271 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -15.260 -10.060 2.985 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.380 -11.573 3.075 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.467 -8.950 4.169 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -12.482 -11.936 2.706 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.064 -12.147 3.739 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.790 -9.258 5.641 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.665 -10.604 5.430 1.00 0.00 H new ATOM 259 N ASN A 56 -14.770 -6.653 -0.503 1.00 0.00 N ATOM 260 CA ASN A 56 -15.067 -5.226 -0.792 1.00 0.00 C ATOM 261 C ASN A 56 -14.592 -4.316 0.339 1.00 0.00 C ATOM 262 O ASN A 56 -13.787 -3.432 0.122 1.00 0.00 O ATOM 263 CB ASN A 56 -16.590 -5.073 -0.933 1.00 0.00 C ATOM 264 CG ASN A 56 -16.928 -3.618 -1.270 1.00 0.00 C ATOM 265 OD1 ASN A 56 -15.966 -2.808 -1.619 1.00 0.00 O flip ATOM 266 ND2 ASN A 56 -18.069 -3.206 -1.217 1.00 0.00 N flip ATOM 0 H ASN A 56 -15.564 -7.210 -0.186 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.547 -4.939 -1.706 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.962 -5.734 -1.716 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -17.083 -5.367 -0.006 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.826 -3.834 -0.945 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.271 -2.232 -1.445 1.00 0.00 H new ATOM 273 N HIS A 57 -15.103 -4.560 1.527 1.00 0.00 N ATOM 274 CA HIS A 57 -14.709 -3.727 2.713 1.00 0.00 C ATOM 275 C HIS A 57 -13.258 -3.263 2.640 1.00 0.00 C ATOM 276 O HIS A 57 -12.988 -2.081 2.669 1.00 0.00 O ATOM 277 CB HIS A 57 -14.884 -4.579 3.979 1.00 0.00 C ATOM 278 CG HIS A 57 -16.253 -5.255 3.948 1.00 0.00 C ATOM 279 ND1 HIS A 57 -16.444 -6.483 4.065 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.510 -4.700 3.792 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.676 -6.770 4.001 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.442 -5.692 3.828 1.00 0.00 N ATOM 0 H HIS A 57 -15.776 -5.300 1.726 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.343 -2.840 2.728 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.096 -5.330 4.037 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.795 -3.954 4.867 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.719 -3.648 3.662 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -18.063 -7.775 4.078 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.457 -5.628 3.745 1.00 0.00 H new ATOM 290 N ASP A 58 -12.348 -4.192 2.548 1.00 0.00 N ATOM 291 CA ASP A 58 -10.922 -3.790 2.473 1.00 0.00 C ATOM 292 C ASP A 58 -10.740 -2.688 1.435 1.00 0.00 C ATOM 293 O ASP A 58 -10.080 -1.702 1.682 1.00 0.00 O ATOM 294 CB ASP A 58 -10.089 -5.011 2.063 1.00 0.00 C ATOM 295 CG ASP A 58 -10.448 -6.194 2.965 1.00 0.00 C ATOM 296 OD1 ASP A 58 -10.274 -6.034 4.162 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.874 -7.192 2.406 1.00 0.00 O ATOM 0 H ASP A 58 -12.528 -5.196 2.522 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.598 -3.417 3.445 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.281 -5.263 1.020 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.026 -4.785 2.146 1.00 0.00 H new ATOM 302 N LEU A 59 -11.341 -2.882 0.294 1.00 0.00 N ATOM 303 CA LEU A 59 -11.231 -1.867 -0.786 1.00 0.00 C ATOM 304 C LEU A 59 -11.862 -0.550 -0.323 1.00 0.00 C ATOM 305 O LEU A 59 -11.449 0.516 -0.729 1.00 0.00 O ATOM 306 CB LEU A 59 -12.000 -2.429 -2.026 1.00 0.00 C ATOM 307 CG LEU A 59 -11.261 -2.096 -3.345 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.156 -0.570 -3.498 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.835 -2.740 -3.354 1.00 0.00 C ATOM 0 H LEU A 59 -11.904 -3.701 0.064 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.188 -1.672 -1.038 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.108 -3.509 -1.930 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.005 -2.009 -2.054 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.825 -2.507 -4.183 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.636 -0.332 -4.426 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.156 -0.137 -3.521 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.601 -0.157 -2.655 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.331 -2.495 -4.289 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.255 -2.352 -2.517 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.924 -3.823 -3.263 1.00 0.00 H new ATOM 321 N ILE A 60 -12.862 -0.656 0.523 1.00 0.00 N ATOM 322 CA ILE A 60 -13.520 0.577 1.016 1.00 0.00 C ATOM 323 C ILE A 60 -12.591 1.312 1.966 1.00 0.00 C ATOM 324 O ILE A 60 -12.370 2.500 1.832 1.00 0.00 O ATOM 325 CB ILE A 60 -14.807 0.196 1.766 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.667 -0.714 0.890 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.608 1.485 2.069 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.027 -0.949 1.567 1.00 0.00 C ATOM 0 H ILE A 60 -13.239 -1.533 0.883 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.757 1.222 0.170 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.547 -0.322 2.689 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -15.811 -0.261 -0.091 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.160 -1.666 0.730 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.524 1.228 2.601 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.005 2.152 2.686 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.860 1.985 1.134 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.638 -1.598 0.940 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.874 -1.421 2.537 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.535 0.006 1.704 1.00 0.00 H new ATOM 340 N ARG A 61 -12.060 0.592 2.912 1.00 0.00 N ATOM 341 CA ARG A 61 -11.141 1.229 3.882 1.00 0.00 C ATOM 342 C ARG A 61 -9.829 1.591 3.201 1.00 0.00 C ATOM 343 O ARG A 61 -9.157 2.522 3.597 1.00 0.00 O ATOM 344 CB ARG A 61 -10.854 0.231 5.016 1.00 0.00 C ATOM 345 CG ARG A 61 -10.093 0.953 6.141 1.00 0.00 C ATOM 346 CD ARG A 61 -9.671 -0.063 7.216 1.00 0.00 C ATOM 347 NE ARG A 61 -10.834 -0.332 8.118 1.00 0.00 N ATOM 348 CZ ARG A 61 -11.059 0.459 9.137 1.00 0.00 C ATOM 349 NH1 ARG A 61 -10.225 0.447 10.141 1.00 0.00 N ATOM 350 NH2 ARG A 61 -12.110 1.231 9.116 1.00 0.00 N ATOM 0 H ARG A 61 -12.224 -0.405 3.052 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.602 2.135 4.275 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.787 -0.182 5.398 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.265 -0.606 4.640 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -9.214 1.454 5.735 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -10.724 1.724 6.583 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.336 -0.989 6.748 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.831 0.325 7.791 1.00 0.00 H new ATOM 0 HE ARG A 61 -11.448 -1.127 7.940 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.414 -0.172 10.123 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.384 1.056 10.943 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -12.741 1.212 8.315 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -12.301 1.854 9.901 1.00 0.00 H new ATOM 364 N HIS A 62 -9.486 0.841 2.180 1.00 0.00 N ATOM 365 CA HIS A 62 -8.220 1.126 1.460 1.00 0.00 C ATOM 366 C HIS A 62 -8.411 2.294 0.475 1.00 0.00 C ATOM 367 O HIS A 62 -7.537 3.122 0.318 1.00 0.00 O ATOM 368 CB HIS A 62 -7.791 -0.153 0.686 1.00 0.00 C ATOM 369 CG HIS A 62 -6.766 0.216 -0.387 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.530 0.083 -0.276 1.00 0.00 N ATOM 371 CD2 HIS A 62 -6.970 0.840 -1.591 1.00 0.00 C ATOM 372 CE1 HIS A 62 -4.922 0.568 -1.276 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.764 1.090 -2.173 1.00 0.00 N ATOM 0 H HIS A 62 -10.027 0.053 1.823 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.449 1.407 2.177 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.364 -0.882 1.375 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.661 -0.621 0.226 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -7.933 1.093 -2.011 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -3.848 0.561 -1.390 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.558 1.553 -3.058 1.00 0.00 H new ATOM 381 N LYS A 63 -9.552 2.334 -0.166 1.00 0.00 N ATOM 382 CA LYS A 63 -9.805 3.434 -1.134 1.00 0.00 C ATOM 383 C LYS A 63 -10.075 4.752 -0.412 1.00 0.00 C ATOM 384 O LYS A 63 -9.853 5.816 -0.953 1.00 0.00 O ATOM 385 CB LYS A 63 -11.045 3.063 -1.973 1.00 0.00 C ATOM 386 CG LYS A 63 -11.274 4.135 -3.055 1.00 0.00 C ATOM 387 CD LYS A 63 -12.181 3.562 -4.175 1.00 0.00 C ATOM 388 CE LYS A 63 -11.321 2.828 -5.222 1.00 0.00 C ATOM 389 NZ LYS A 63 -10.763 3.796 -6.206 1.00 0.00 N ATOM 0 H LYS A 63 -10.309 1.659 -0.060 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.925 3.561 -1.764 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.904 2.087 -2.437 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.922 2.987 -1.331 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.738 5.017 -2.614 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.319 4.453 -3.474 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.913 2.876 -3.747 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -12.739 4.368 -4.651 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -10.510 2.295 -4.726 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.924 2.081 -5.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -10.186 3.286 -6.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.542 4.286 -6.691 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -10.171 4.493 -5.710 1.00 0.00 H new ATOM 403 N LYS A 64 -10.546 4.656 0.801 1.00 0.00 N ATOM 404 CA LYS A 64 -10.835 5.891 1.576 1.00 0.00 C ATOM 405 C LYS A 64 -9.679 6.886 1.476 1.00 0.00 C ATOM 406 O LYS A 64 -9.877 8.082 1.545 1.00 0.00 O ATOM 407 CB LYS A 64 -11.030 5.491 3.059 1.00 0.00 C ATOM 408 CG LYS A 64 -11.833 6.579 3.788 1.00 0.00 C ATOM 409 CD LYS A 64 -11.625 6.437 5.304 1.00 0.00 C ATOM 410 CE LYS A 64 -12.639 7.321 6.039 1.00 0.00 C ATOM 411 NZ LYS A 64 -12.591 7.060 7.505 1.00 0.00 N ATOM 0 H LYS A 64 -10.742 3.780 1.285 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.730 6.366 1.174 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.552 4.536 3.122 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.061 5.357 3.540 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.512 7.567 3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.892 6.489 3.545 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -11.748 5.396 5.604 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -10.609 6.728 5.572 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.424 8.372 5.843 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.643 7.125 5.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -13.284 7.667 7.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.818 6.062 7.687 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -11.638 7.269 7.864 1.00 0.00 H new