USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=7 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 -159:sc= 0.0717 USER MOD Set 1.2: A 49 CYS SG : rot 180:sc= -0.515 USER MOD Set 1.3: A 62 HIS :FLIP no HD1:sc= -1.8 F(o=-3.5!,f=-2.2) USER MOD Set 2.1: A 42 TYR OH : rot 165:sc= 0 USER MOD Set 2.2: A 56 ASN : amide:sc= -1.3 K(o=-1.3,f=-6!) USER MOD Single : A 43 SER OG : rot 76:sc= 0.933 USER MOD Single : A 46 HIS : no HD1:sc= -4.25! C(o=-4.2!,f=-4.1!) USER MOD Single : A 51 LYS NZ :NH3+ -161:sc= -0.0208 (180deg=-0.394) USER MOD Single : A 57 HIS : no HD1:sc= -0.412 K(o=-0.41,f=-1.9!) USER MOD Single : A 63 LYS NZ :NH3+ 163:sc= -0.0144 (180deg=-0.234) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.617 -7.577 -6.581 1.00 0.00 N ATOM 54 CA TYR A 42 -11.208 -6.200 -6.464 1.00 0.00 C ATOM 55 C TYR A 42 -9.735 -6.105 -6.704 1.00 0.00 C ATOM 56 O TYR A 42 -9.067 -7.066 -7.025 1.00 0.00 O ATOM 57 CB TYR A 42 -11.507 -5.724 -5.020 1.00 0.00 C ATOM 58 CG TYR A 42 -12.985 -5.342 -4.902 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.495 -4.287 -5.633 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.820 -6.024 -4.044 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.818 -3.922 -5.504 1.00 0.00 C ATOM 62 CE2 TYR A 42 -15.142 -5.660 -3.917 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.653 -4.606 -4.644 1.00 0.00 C ATOM 64 OH TYR A 42 -16.975 -4.239 -4.511 1.00 0.00 O ATOM 0 HA TYR A 42 -11.742 -5.586 -7.189 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.267 -6.514 -4.309 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.879 -4.869 -4.770 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.853 -3.744 -6.311 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.434 -6.851 -3.466 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.204 -3.094 -6.080 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.784 -6.205 -3.242 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.469 -4.955 -4.059 1.00 0.00 H new ATOM 74 N SER A 43 -9.294 -4.955 -6.528 1.00 0.00 N ATOM 75 CA SER A 43 -7.847 -4.614 -6.711 1.00 0.00 C ATOM 76 C SER A 43 -7.704 -3.126 -7.011 1.00 0.00 C ATOM 77 O SER A 43 -7.849 -2.709 -8.143 1.00 0.00 O ATOM 78 CB SER A 43 -7.264 -5.422 -7.908 1.00 0.00 C ATOM 79 OG SER A 43 -6.777 -6.616 -7.313 1.00 0.00 O ATOM 0 H SER A 43 -9.875 -4.165 -6.249 1.00 0.00 H new ATOM 0 HA SER A 43 -7.307 -4.863 -5.797 1.00 0.00 H new ATOM 0 HB2 SER A 43 -8.027 -5.632 -8.657 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.468 -4.873 -8.410 1.00 0.00 H new ATOM 0 HG SER A 43 -7.530 -7.206 -7.100 1.00 0.00 H new ATOM 85 N CYS A 44 -7.425 -2.344 -5.995 1.00 0.00 N ATOM 86 CA CYS A 44 -7.274 -0.885 -6.218 1.00 0.00 C ATOM 87 C CYS A 44 -6.468 -0.596 -7.482 1.00 0.00 C ATOM 88 O CYS A 44 -5.758 -1.446 -7.982 1.00 0.00 O ATOM 89 CB CYS A 44 -6.527 -0.293 -5.015 1.00 0.00 C ATOM 90 SG CYS A 44 -5.477 1.140 -5.329 1.00 0.00 S ATOM 0 H CYS A 44 -7.298 -2.656 -5.032 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.263 -0.442 -6.333 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.264 -0.015 -4.262 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.908 -1.078 -4.580 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.605 1.257 -4.372 1.00 0.00 H new ATOM 95 N ASP A 45 -6.599 0.606 -7.972 1.00 0.00 N ATOM 96 CA ASP A 45 -5.856 0.985 -9.202 1.00 0.00 C ATOM 97 C ASP A 45 -5.710 2.498 -9.295 1.00 0.00 C ATOM 98 O ASP A 45 -5.669 3.055 -10.374 1.00 0.00 O ATOM 99 CB ASP A 45 -6.652 0.489 -10.419 1.00 0.00 C ATOM 100 CG ASP A 45 -5.844 0.746 -11.690 1.00 0.00 C ATOM 101 OD1 ASP A 45 -4.806 0.116 -11.808 1.00 0.00 O ATOM 102 OD2 ASP A 45 -6.310 1.556 -12.474 1.00 0.00 O ATOM 0 H ASP A 45 -7.187 1.338 -7.574 1.00 0.00 H new ATOM 0 HA ASP A 45 -4.863 0.537 -9.175 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -6.866 -0.575 -10.319 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.612 1.003 -10.474 1.00 0.00 H new ATOM 107 N HIS A 46 -5.629 3.142 -8.154 1.00 0.00 N ATOM 108 CA HIS A 46 -5.486 4.620 -8.154 1.00 0.00 C ATOM 109 C HIS A 46 -3.988 5.006 -8.369 1.00 0.00 C ATOM 110 O HIS A 46 -3.109 4.330 -7.872 1.00 0.00 O ATOM 111 CB HIS A 46 -5.976 5.112 -6.763 1.00 0.00 C ATOM 112 CG HIS A 46 -5.422 6.502 -6.439 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.997 7.581 -6.693 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.246 6.851 -5.811 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.319 8.574 -6.296 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.176 8.207 -5.716 1.00 0.00 N ATOM 0 H HIS A 46 -5.656 2.705 -7.233 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.066 5.077 -8.956 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.066 5.140 -6.747 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.664 4.405 -5.994 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.499 6.159 -5.451 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.631 9.601 -6.414 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.443 8.788 -5.309 1.00 0.00 H new ATOM 124 N PRO A 47 -3.720 6.097 -9.114 1.00 0.00 N ATOM 125 CA PRO A 47 -2.336 6.518 -9.358 1.00 0.00 C ATOM 126 C PRO A 47 -1.539 6.626 -8.053 1.00 0.00 C ATOM 127 O PRO A 47 -1.994 7.205 -7.089 1.00 0.00 O ATOM 128 CB PRO A 47 -2.457 7.918 -10.049 1.00 0.00 C ATOM 129 CG PRO A 47 -3.985 8.194 -10.269 1.00 0.00 C ATOM 130 CD PRO A 47 -4.753 6.960 -9.727 1.00 0.00 C ATOM 0 HA PRO A 47 -1.801 5.795 -9.973 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.011 8.694 -9.427 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.924 7.926 -11.000 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -4.292 9.099 -9.746 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.200 8.348 -11.326 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.505 7.255 -8.995 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.276 6.439 -10.529 1.00 0.00 H new ATOM 138 N GLY A 48 -0.358 6.066 -8.055 1.00 0.00 N ATOM 139 CA GLY A 48 0.488 6.122 -6.826 1.00 0.00 C ATOM 140 C GLY A 48 0.083 5.020 -5.844 1.00 0.00 C ATOM 141 O GLY A 48 0.429 5.066 -4.681 1.00 0.00 O ATOM 0 H GLY A 48 0.055 5.576 -8.848 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.538 6.009 -7.095 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.384 7.097 -6.350 1.00 0.00 H new ATOM 145 N CYS A 49 -0.639 4.047 -6.333 1.00 0.00 N ATOM 146 CA CYS A 49 -1.067 2.944 -5.439 1.00 0.00 C ATOM 147 C CYS A 49 -1.688 1.802 -6.230 1.00 0.00 C ATOM 148 O CYS A 49 -2.142 1.984 -7.342 1.00 0.00 O ATOM 149 CB CYS A 49 -2.119 3.489 -4.465 1.00 0.00 C ATOM 150 SG CYS A 49 -2.707 2.370 -3.172 1.00 0.00 S ATOM 0 H CYS A 49 -0.946 3.972 -7.303 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.193 2.565 -4.910 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.706 4.375 -3.983 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.981 3.815 -5.047 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.587 2.981 -2.436 1.00 0.00 H new ATOM 155 N ASP A 50 -1.698 0.641 -5.635 1.00 0.00 N ATOM 156 CA ASP A 50 -2.283 -0.534 -6.326 1.00 0.00 C ATOM 157 C ASP A 50 -2.388 -1.712 -5.368 1.00 0.00 C ATOM 158 O ASP A 50 -2.085 -2.835 -5.721 1.00 0.00 O ATOM 159 CB ASP A 50 -1.362 -0.922 -7.495 1.00 0.00 C ATOM 160 CG ASP A 50 -2.070 -1.954 -8.377 1.00 0.00 C ATOM 161 OD1 ASP A 50 -3.092 -2.445 -7.923 1.00 0.00 O ATOM 162 OD2 ASP A 50 -1.551 -2.194 -9.455 1.00 0.00 O ATOM 0 H ASP A 50 -1.327 0.459 -4.703 1.00 0.00 H new ATOM 0 HA ASP A 50 -3.280 -0.281 -6.688 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -1.108 -0.039 -8.081 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -0.426 -1.332 -7.115 1.00 0.00 H new ATOM 167 N LYS A 51 -2.820 -1.432 -4.169 1.00 0.00 N ATOM 168 CA LYS A 51 -2.954 -2.514 -3.165 1.00 0.00 C ATOM 169 C LYS A 51 -4.006 -3.538 -3.602 1.00 0.00 C ATOM 170 O LYS A 51 -5.179 -3.232 -3.682 1.00 0.00 O ATOM 171 CB LYS A 51 -3.388 -1.866 -1.813 1.00 0.00 C ATOM 172 CG LYS A 51 -2.153 -1.625 -0.924 1.00 0.00 C ATOM 173 CD LYS A 51 -1.259 -0.556 -1.564 1.00 0.00 C ATOM 174 CE LYS A 51 0.086 -0.534 -0.840 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.113 -0.356 0.626 1.00 0.00 N ATOM 0 H LYS A 51 -3.084 -0.501 -3.846 1.00 0.00 H new ATOM 0 HA LYS A 51 -2.001 -3.033 -3.060 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.901 -0.923 -2.000 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.095 -2.517 -1.299 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.465 -1.305 0.070 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.595 -2.553 -0.800 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.113 -0.771 -2.623 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.737 0.422 -1.501 1.00 0.00 H new ATOM 0 HE2 LYS A 51 0.623 -1.463 -1.030 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.702 0.276 -1.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.773 -0.025 1.059 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.863 0.345 0.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -0.388 -1.264 1.052 1.00 0.00 H new ATOM 189 N ALA A 52 -3.560 -4.733 -3.874 1.00 0.00 N ATOM 190 CA ALA A 52 -4.511 -5.786 -4.302 1.00 0.00 C ATOM 191 C ALA A 52 -5.545 -6.031 -3.222 1.00 0.00 C ATOM 192 O ALA A 52 -5.378 -5.617 -2.092 1.00 0.00 O ATOM 193 CB ALA A 52 -3.723 -7.084 -4.537 1.00 0.00 C ATOM 0 H ALA A 52 -2.583 -5.021 -3.818 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.018 -5.468 -5.213 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.406 -7.872 -4.853 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.975 -6.920 -5.312 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.228 -7.382 -3.612 1.00 0.00 H new ATOM 199 N PHE A 53 -6.604 -6.699 -3.583 1.00 0.00 N ATOM 200 CA PHE A 53 -7.667 -6.980 -2.578 1.00 0.00 C ATOM 201 C PHE A 53 -8.492 -8.199 -2.967 1.00 0.00 C ATOM 202 O PHE A 53 -8.654 -8.500 -4.133 1.00 0.00 O ATOM 203 CB PHE A 53 -8.589 -5.753 -2.505 1.00 0.00 C ATOM 204 CG PHE A 53 -7.870 -4.643 -1.731 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.570 -4.804 -0.388 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.483 -3.476 -2.369 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.894 -3.817 0.300 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.807 -2.494 -1.677 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.514 -2.665 -0.344 1.00 0.00 C ATOM 0 H PHE A 53 -6.779 -7.060 -4.521 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.200 -7.184 -1.615 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.842 -5.411 -3.508 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.525 -6.013 -2.011 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.867 -5.708 0.124 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.712 -3.335 -3.415 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.663 -3.951 1.347 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.507 -1.588 -2.183 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.985 -1.894 0.196 1.00 0.00 H new ATOM 219 N VAL A 54 -9.000 -8.884 -1.964 1.00 0.00 N ATOM 220 CA VAL A 54 -9.830 -10.102 -2.219 1.00 0.00 C ATOM 221 C VAL A 54 -11.270 -9.866 -1.782 1.00 0.00 C ATOM 222 O VAL A 54 -12.197 -10.324 -2.419 1.00 0.00 O ATOM 223 CB VAL A 54 -9.251 -11.258 -1.385 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.963 -12.559 -1.762 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.758 -11.395 -1.686 1.00 0.00 C ATOM 0 H VAL A 54 -8.873 -8.648 -0.980 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.815 -10.334 -3.284 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.396 -11.055 -0.324 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.555 -13.381 -1.173 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -11.030 -12.462 -1.560 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.812 -12.763 -2.822 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.342 -12.213 -1.098 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.618 -11.603 -2.747 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.248 -10.467 -1.428 1.00 0.00 H new ATOM 235 N ARG A 55 -11.433 -9.148 -0.691 1.00 0.00 N ATOM 236 CA ARG A 55 -12.815 -8.862 -0.184 1.00 0.00 C ATOM 237 C ARG A 55 -13.247 -7.446 -0.582 1.00 0.00 C ATOM 238 O ARG A 55 -12.540 -6.754 -1.289 1.00 0.00 O ATOM 239 CB ARG A 55 -12.795 -8.990 1.375 1.00 0.00 C ATOM 240 CG ARG A 55 -14.091 -9.667 1.854 1.00 0.00 C ATOM 241 CD ARG A 55 -14.049 -9.834 3.376 1.00 0.00 C ATOM 242 NE ARG A 55 -15.054 -10.881 3.774 1.00 0.00 N ATOM 243 CZ ARG A 55 -15.887 -10.650 4.762 1.00 0.00 C ATOM 244 NH1 ARG A 55 -16.827 -9.765 4.596 1.00 0.00 N ATOM 245 NH2 ARG A 55 -15.747 -11.316 5.875 1.00 0.00 N ATOM 0 H ARG A 55 -10.675 -8.752 -0.135 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.523 -9.569 -0.617 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.930 -9.573 1.691 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.698 -8.004 1.830 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -14.955 -9.067 1.567 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -14.205 -10.639 1.374 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.050 -10.128 3.696 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.275 -8.887 3.866 1.00 0.00 H new ATOM 0 HE ARG A 55 -15.088 -11.770 3.276 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -16.906 -9.265 3.710 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -17.484 -9.571 5.352 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -14.999 -12.004 5.967 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.385 -11.149 6.653 1.00 0.00 H new ATOM 259 N ASN A 56 -14.404 -7.041 -0.115 1.00 0.00 N ATOM 260 CA ASN A 56 -14.906 -5.673 -0.454 1.00 0.00 C ATOM 261 C ASN A 56 -14.493 -4.643 0.588 1.00 0.00 C ATOM 262 O ASN A 56 -13.737 -3.738 0.297 1.00 0.00 O ATOM 263 CB ASN A 56 -16.441 -5.725 -0.498 1.00 0.00 C ATOM 264 CG ASN A 56 -16.976 -4.395 -1.033 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.361 -3.358 -0.878 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.115 -4.380 -1.669 1.00 0.00 N ATOM 0 H ASN A 56 -15.018 -7.595 0.482 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.480 -5.378 -1.413 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.771 -6.546 -1.135 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.839 -5.916 0.499 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.484 -3.502 -2.033 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.636 -5.247 -1.802 1.00 0.00 H new ATOM 273 N HIS A 57 -15.006 -4.800 1.784 1.00 0.00 N ATOM 274 CA HIS A 57 -14.667 -3.839 2.879 1.00 0.00 C ATOM 275 C HIS A 57 -13.213 -3.384 2.809 1.00 0.00 C ATOM 276 O HIS A 57 -12.924 -2.214 2.936 1.00 0.00 O ATOM 277 CB HIS A 57 -14.892 -4.546 4.225 1.00 0.00 C ATOM 278 CG HIS A 57 -16.230 -5.285 4.191 1.00 0.00 C ATOM 279 ND1 HIS A 57 -16.381 -6.471 3.834 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.494 -4.838 4.528 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.596 -6.828 3.906 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.388 -5.848 4.343 1.00 0.00 N ATOM 0 H HIS A 57 -15.644 -5.551 2.049 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.302 -2.959 2.772 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.081 -5.248 4.420 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.886 -3.818 5.036 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.734 -3.846 4.882 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -17.949 -7.814 3.643 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -19.396 -5.854 4.498 1.00 0.00 H new ATOM 290 N ASP A 58 -12.329 -4.313 2.608 1.00 0.00 N ATOM 291 CA ASP A 58 -10.899 -3.943 2.530 1.00 0.00 C ATOM 292 C ASP A 58 -10.696 -2.794 1.543 1.00 0.00 C ATOM 293 O ASP A 58 -10.014 -1.832 1.837 1.00 0.00 O ATOM 294 CB ASP A 58 -10.106 -5.184 2.056 1.00 0.00 C ATOM 295 CG ASP A 58 -8.661 -5.096 2.557 1.00 0.00 C ATOM 296 OD1 ASP A 58 -8.310 -4.020 3.011 1.00 0.00 O ATOM 297 OD2 ASP A 58 -7.991 -6.110 2.456 1.00 0.00 O ATOM 0 H ASP A 58 -12.534 -5.306 2.495 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.549 -3.616 3.509 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.576 -6.093 2.431 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.121 -5.243 0.968 1.00 0.00 H new ATOM 302 N LEU A 59 -11.293 -2.917 0.392 1.00 0.00 N ATOM 303 CA LEU A 59 -11.147 -1.846 -0.623 1.00 0.00 C ATOM 304 C LEU A 59 -11.860 -0.587 -0.165 1.00 0.00 C ATOM 305 O LEU A 59 -11.510 0.496 -0.560 1.00 0.00 O ATOM 306 CB LEU A 59 -11.790 -2.349 -1.934 1.00 0.00 C ATOM 307 CG LEU A 59 -11.778 -1.235 -2.998 1.00 0.00 C ATOM 308 CD1 LEU A 59 -10.341 -0.709 -3.192 1.00 0.00 C ATOM 309 CD2 LEU A 59 -12.290 -1.812 -4.316 1.00 0.00 C ATOM 0 H LEU A 59 -11.872 -3.709 0.114 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.093 -1.612 -0.770 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.247 -3.219 -2.303 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.815 -2.669 -1.745 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.415 -0.412 -2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.340 0.078 -3.946 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -9.970 -0.309 -2.249 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -9.696 -1.525 -3.519 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -12.287 -1.034 -5.079 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -11.643 -2.631 -4.630 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -13.306 -2.183 -4.180 1.00 0.00 H new ATOM 321 N ILE A 60 -12.852 -0.747 0.667 1.00 0.00 N ATOM 322 CA ILE A 60 -13.581 0.452 1.149 1.00 0.00 C ATOM 323 C ILE A 60 -12.764 1.186 2.196 1.00 0.00 C ATOM 324 O ILE A 60 -12.656 2.396 2.164 1.00 0.00 O ATOM 325 CB ILE A 60 -14.912 0.010 1.769 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.637 -0.934 0.809 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.790 1.261 1.995 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.048 -1.226 1.340 1.00 0.00 C ATOM 0 H ILE A 60 -13.183 -1.642 1.027 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.758 1.122 0.308 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.726 -0.502 2.713 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -15.696 -0.485 -0.183 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.077 -1.863 0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.741 0.963 2.436 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.278 1.948 2.668 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.972 1.755 1.041 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.563 -1.899 0.654 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.978 -1.693 2.322 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.607 -0.293 1.421 1.00 0.00 H new ATOM 340 N ARG A 61 -12.196 0.447 3.108 1.00 0.00 N ATOM 341 CA ARG A 61 -11.382 1.099 4.160 1.00 0.00 C ATOM 342 C ARG A 61 -10.019 1.475 3.601 1.00 0.00 C ATOM 343 O ARG A 61 -9.204 2.064 4.284 1.00 0.00 O ATOM 344 CB ARG A 61 -11.194 0.103 5.326 1.00 0.00 C ATOM 345 CG ARG A 61 -12.480 0.050 6.164 1.00 0.00 C ATOM 346 CD ARG A 61 -12.203 -0.716 7.460 1.00 0.00 C ATOM 347 NE ARG A 61 -13.442 -0.689 8.313 1.00 0.00 N ATOM 348 CZ ARG A 61 -13.357 -0.372 9.586 1.00 0.00 C ATOM 349 NH1 ARG A 61 -12.441 -0.944 10.318 1.00 0.00 N ATOM 350 NH2 ARG A 61 -14.192 0.505 10.077 1.00 0.00 N ATOM 0 H ARG A 61 -12.261 -0.569 3.167 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.886 2.000 4.508 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -10.959 -0.888 4.938 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.353 0.409 5.949 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -12.823 1.060 6.390 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -13.275 -0.439 5.601 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -11.920 -1.745 7.237 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -11.367 -0.264 7.994 1.00 0.00 H new ATOM 0 HE ARG A 61 -14.348 -0.917 7.904 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.806 -1.624 9.901 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -12.360 -0.711 11.308 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -14.896 0.932 9.475 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -14.140 0.762 11.063 1.00 0.00 H new ATOM 364 N HIS A 62 -9.797 1.123 2.349 1.00 0.00 N ATOM 365 CA HIS A 62 -8.488 1.444 1.697 1.00 0.00 C ATOM 366 C HIS A 62 -8.650 2.562 0.652 1.00 0.00 C ATOM 367 O HIS A 62 -7.900 3.519 0.646 1.00 0.00 O ATOM 368 CB HIS A 62 -7.966 0.163 0.996 1.00 0.00 C ATOM 369 CG HIS A 62 -6.860 0.545 0.012 1.00 0.00 C ATOM 370 ND1 HIS A 62 -6.969 1.072 -1.256 1.00 0.00 N flip ATOM 371 CD2 HIS A 62 -5.639 0.532 0.273 1.00 0.00 C flip ATOM 372 CE1 HIS A 62 -5.715 1.389 -1.706 1.00 0.00 C flip ATOM 373 NE2 HIS A 62 -4.955 1.006 -0.679 1.00 0.00 N flip ATOM 0 H HIS A 62 -10.466 0.630 1.757 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.786 1.787 2.457 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.584 -0.541 1.735 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.780 -0.336 0.471 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.219 0.162 1.197 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.419 1.832 -2.645 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -3.938 1.086 -0.663 1.00 0.00 H new ATOM 381 N LYS A 63 -9.620 2.418 -0.209 1.00 0.00 N ATOM 382 CA LYS A 63 -9.834 3.459 -1.249 1.00 0.00 C ATOM 383 C LYS A 63 -9.935 4.847 -0.620 1.00 0.00 C ATOM 384 O LYS A 63 -9.808 5.848 -1.295 1.00 0.00 O ATOM 385 CB LYS A 63 -11.153 3.135 -1.983 1.00 0.00 C ATOM 386 CG LYS A 63 -11.267 3.970 -3.299 1.00 0.00 C ATOM 387 CD LYS A 63 -10.774 3.134 -4.494 1.00 0.00 C ATOM 388 CE LYS A 63 -10.801 3.996 -5.758 1.00 0.00 C ATOM 389 NZ LYS A 63 -9.727 5.026 -5.707 1.00 0.00 N ATOM 0 H LYS A 63 -10.268 1.631 -0.236 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.991 3.460 -1.940 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.194 2.071 -2.216 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.001 3.352 -1.333 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.302 4.274 -3.459 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.676 4.882 -3.214 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -9.763 2.773 -4.308 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.407 2.256 -4.625 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -10.668 3.367 -6.638 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -11.773 4.480 -5.855 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -9.565 5.406 -6.661 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -10.015 5.797 -5.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -8.849 4.595 -5.353 1.00 0.00 H new ATOM 403 N LYS A 64 -10.152 4.886 0.667 1.00 0.00 N ATOM 404 CA LYS A 64 -10.262 6.205 1.337 1.00 0.00 C ATOM 405 C LYS A 64 -9.069 7.091 0.981 1.00 0.00 C ATOM 406 O LYS A 64 -9.220 8.273 0.748 1.00 0.00 O ATOM 407 CB LYS A 64 -10.296 5.979 2.869 1.00 0.00 C ATOM 408 CG LYS A 64 -11.727 5.577 3.302 1.00 0.00 C ATOM 409 CD LYS A 64 -12.594 6.849 3.503 1.00 0.00 C ATOM 410 CE LYS A 64 -12.400 7.400 4.927 1.00 0.00 C ATOM 411 NZ LYS A 64 -12.714 8.856 4.966 1.00 0.00 N ATOM 0 H LYS A 64 -10.256 4.072 1.273 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.173 6.703 1.004 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -9.588 5.199 3.148 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -9.990 6.887 3.388 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.178 4.934 2.546 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -11.689 5.002 4.227 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -12.317 7.607 2.770 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.645 6.613 3.336 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -13.045 6.863 5.623 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -11.373 7.234 5.252 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -12.579 9.215 5.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -12.081 9.365 4.316 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -13.701 9.006 4.676 1.00 0.00 H new