USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=9 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 -155:sc= -0.11! USER MOD Set 1.2: A 49 CYS SG : rot 150:sc= -0.617! USER MOD Set 1.3: A 62 HIS :FLIP no HD1:sc= -2.06 F(o=-3.3,f=-2.8) USER MOD Set 2.1: A 42 TYR OH : rot 180:sc= -1.18 USER MOD Set 2.2: A 56 ASN :FLIP amide:sc= -1.92 F(o=-5.4!,f=-3.1) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -2.28! X(o=-2.3!,f=-1.8) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 57 HIS : no HE2:sc= -1.1 K(o=-1.1,f=-3.6!) USER MOD Single : A 63 LYS NZ :NH3+ -159:sc= -0.0245 (180deg=-0.256) USER MOD Single : A 64 LYS NZ :NH3+ 141:sc= -3.99! (180deg=-6.42!) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.635 -7.593 -6.245 1.00 0.00 N ATOM 54 CA TYR A 42 -10.582 -6.190 -5.671 1.00 0.00 C ATOM 55 C TYR A 42 -9.241 -5.528 -5.858 1.00 0.00 C ATOM 56 O TYR A 42 -8.484 -5.349 -4.930 1.00 0.00 O ATOM 57 CB TYR A 42 -10.914 -6.250 -4.167 1.00 0.00 C ATOM 58 CG TYR A 42 -12.409 -6.520 -4.007 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.330 -5.537 -4.312 1.00 0.00 C ATOM 60 CD2 TYR A 42 -12.858 -7.743 -3.564 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.679 -5.774 -4.175 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.211 -7.983 -3.425 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.132 -6.999 -3.730 1.00 0.00 C ATOM 64 OH TYR A 42 -16.484 -7.239 -3.593 1.00 0.00 O ATOM 0 HA TYR A 42 -11.313 -5.590 -6.212 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.334 -7.036 -3.683 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.645 -5.311 -3.683 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.989 -4.574 -4.661 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.148 -8.520 -3.323 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.388 -4.996 -4.417 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.552 -8.946 -3.075 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.623 -8.154 -3.270 1.00 0.00 H new ATOM 74 N SER A 43 -8.979 -5.182 -7.072 1.00 0.00 N ATOM 75 CA SER A 43 -7.690 -4.517 -7.403 1.00 0.00 C ATOM 76 C SER A 43 -7.871 -3.014 -7.529 1.00 0.00 C ATOM 77 O SER A 43 -8.332 -2.529 -8.542 1.00 0.00 O ATOM 78 CB SER A 43 -7.207 -5.066 -8.755 1.00 0.00 C ATOM 79 OG SER A 43 -5.987 -4.381 -8.993 1.00 0.00 O ATOM 0 H SER A 43 -9.604 -5.329 -7.864 1.00 0.00 H new ATOM 0 HA SER A 43 -6.970 -4.716 -6.609 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.057 -6.145 -8.716 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.933 -4.873 -9.545 1.00 0.00 H new ATOM 0 HG SER A 43 -5.606 -4.677 -9.846 1.00 0.00 H new ATOM 85 N CYS A 44 -7.515 -2.298 -6.486 1.00 0.00 N ATOM 86 CA CYS A 44 -7.658 -0.821 -6.524 1.00 0.00 C ATOM 87 C CYS A 44 -7.206 -0.270 -7.867 1.00 0.00 C ATOM 88 O CYS A 44 -6.567 -0.956 -8.640 1.00 0.00 O ATOM 89 CB CYS A 44 -6.767 -0.237 -5.421 1.00 0.00 C ATOM 90 SG CYS A 44 -6.011 1.368 -5.735 1.00 0.00 S ATOM 0 H CYS A 44 -7.135 -2.678 -5.619 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.704 -0.551 -6.375 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.363 -0.157 -4.512 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -5.970 -0.952 -5.217 1.00 0.00 H new ATOM 0 HG CYS A 44 -4.932 1.487 -5.019 1.00 0.00 H new ATOM 95 N ASP A 45 -7.546 0.963 -8.127 1.00 0.00 N ATOM 96 CA ASP A 45 -7.140 1.578 -9.428 1.00 0.00 C ATOM 97 C ASP A 45 -6.809 3.060 -9.280 1.00 0.00 C ATOM 98 O ASP A 45 -7.250 3.870 -10.071 1.00 0.00 O ATOM 99 CB ASP A 45 -8.321 1.437 -10.402 1.00 0.00 C ATOM 100 CG ASP A 45 -7.894 1.908 -11.792 1.00 0.00 C ATOM 101 OD1 ASP A 45 -6.864 1.428 -12.233 1.00 0.00 O ATOM 102 OD2 ASP A 45 -8.622 2.723 -12.333 1.00 0.00 O ATOM 0 H ASP A 45 -8.081 1.568 -7.504 1.00 0.00 H new ATOM 0 HA ASP A 45 -6.247 1.069 -9.790 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.650 0.399 -10.443 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -9.168 2.026 -10.051 1.00 0.00 H new ATOM 107 N HIS A 46 -6.029 3.398 -8.264 1.00 0.00 N ATOM 108 CA HIS A 46 -5.656 4.831 -8.053 1.00 0.00 C ATOM 109 C HIS A 46 -4.146 5.028 -8.384 1.00 0.00 C ATOM 110 O HIS A 46 -3.328 4.250 -7.936 1.00 0.00 O ATOM 111 CB HIS A 46 -5.881 5.145 -6.566 1.00 0.00 C ATOM 112 CG HIS A 46 -5.321 6.528 -6.242 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.911 7.607 -6.454 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.112 6.873 -5.678 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.212 8.599 -6.087 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.037 8.229 -5.575 1.00 0.00 N ATOM 0 H HIS A 46 -5.643 2.744 -7.583 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.252 5.483 -8.692 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.945 5.109 -6.334 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.394 4.391 -5.947 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.346 6.178 -5.367 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.531 9.627 -6.178 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.283 8.808 -5.205 1.00 0.00 H new ATOM 124 N PRO A 47 -3.784 6.068 -9.165 1.00 0.00 N ATOM 125 CA PRO A 47 -2.373 6.285 -9.499 1.00 0.00 C ATOM 126 C PRO A 47 -1.512 6.393 -8.232 1.00 0.00 C ATOM 127 O PRO A 47 -1.942 6.919 -7.226 1.00 0.00 O ATOM 128 CB PRO A 47 -2.343 7.624 -10.306 1.00 0.00 C ATOM 129 CG PRO A 47 -3.828 8.105 -10.459 1.00 0.00 C ATOM 130 CD PRO A 47 -4.723 7.064 -9.733 1.00 0.00 C ATOM 0 HA PRO A 47 -1.964 5.453 -10.073 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.747 8.374 -9.786 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.884 7.474 -11.283 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -3.959 9.096 -10.023 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -4.102 8.181 -11.511 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.318 7.535 -8.950 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.422 6.595 -10.426 1.00 0.00 H new ATOM 138 N GLY A 48 -0.309 5.891 -8.316 1.00 0.00 N ATOM 139 CA GLY A 48 0.596 5.952 -7.134 1.00 0.00 C ATOM 140 C GLY A 48 0.250 4.843 -6.137 1.00 0.00 C ATOM 141 O GLY A 48 0.653 4.890 -4.992 1.00 0.00 O ATOM 0 H GLY A 48 0.083 5.445 -9.145 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.632 5.849 -7.456 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.507 6.925 -6.650 1.00 0.00 H new ATOM 145 N CYS A 49 -0.492 3.863 -6.591 1.00 0.00 N ATOM 146 CA CYS A 49 -0.865 2.753 -5.676 1.00 0.00 C ATOM 147 C CYS A 49 -1.292 1.524 -6.446 1.00 0.00 C ATOM 148 O CYS A 49 -1.576 1.589 -7.626 1.00 0.00 O ATOM 149 CB CYS A 49 -2.041 3.209 -4.812 1.00 0.00 C ATOM 150 SG CYS A 49 -2.810 1.960 -3.746 1.00 0.00 S ATOM 0 H CYS A 49 -0.849 3.788 -7.543 1.00 0.00 H new ATOM 0 HA CYS A 49 0.004 2.501 -5.068 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.700 4.030 -4.181 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.810 3.612 -5.471 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.291 2.533 -2.683 1.00 0.00 H new ATOM 155 N ASP A 50 -1.336 0.423 -5.755 1.00 0.00 N ATOM 156 CA ASP A 50 -1.742 -0.842 -6.408 1.00 0.00 C ATOM 157 C ASP A 50 -1.873 -1.954 -5.374 1.00 0.00 C ATOM 158 O ASP A 50 -1.418 -3.061 -5.584 1.00 0.00 O ATOM 159 CB ASP A 50 -0.660 -1.236 -7.427 1.00 0.00 C ATOM 160 CG ASP A 50 -1.158 -2.413 -8.265 1.00 0.00 C ATOM 161 OD1 ASP A 50 -2.361 -2.458 -8.475 1.00 0.00 O ATOM 162 OD2 ASP A 50 -0.310 -3.201 -8.649 1.00 0.00 O ATOM 0 H ASP A 50 -1.107 0.347 -4.764 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.704 -0.700 -6.901 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -0.426 -0.389 -8.072 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.261 -1.507 -6.910 1.00 0.00 H new ATOM 167 N LYS A 51 -2.497 -1.634 -4.270 1.00 0.00 N ATOM 168 CA LYS A 51 -2.674 -2.652 -3.203 1.00 0.00 C ATOM 169 C LYS A 51 -3.841 -3.588 -3.527 1.00 0.00 C ATOM 170 O LYS A 51 -4.987 -3.250 -3.317 1.00 0.00 O ATOM 171 CB LYS A 51 -2.963 -1.906 -1.875 1.00 0.00 C ATOM 172 CG LYS A 51 -1.629 -1.598 -1.156 1.00 0.00 C ATOM 173 CD LYS A 51 -1.840 -0.472 -0.112 1.00 0.00 C ATOM 174 CE LYS A 51 -0.791 -0.601 1.012 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.577 0.714 1.682 1.00 0.00 N ATOM 0 H LYS A 51 -2.889 -0.715 -4.066 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.770 -3.256 -3.123 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.503 -0.980 -2.075 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.601 -2.515 -1.235 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.255 -2.496 -0.664 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -0.875 -1.295 -1.883 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.755 0.503 -0.592 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.845 -0.534 0.306 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.122 -1.338 1.743 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.151 -0.962 0.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.132 0.608 2.436 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -0.240 1.408 0.985 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.473 1.044 2.094 1.00 0.00 H new ATOM 189 N ALA A 52 -3.524 -4.747 -4.040 1.00 0.00 N ATOM 190 CA ALA A 52 -4.599 -5.709 -4.378 1.00 0.00 C ATOM 191 C ALA A 52 -5.348 -6.111 -3.122 1.00 0.00 C ATOM 192 O ALA A 52 -4.864 -5.919 -2.024 1.00 0.00 O ATOM 193 CB ALA A 52 -3.956 -6.955 -5.003 1.00 0.00 C ATOM 0 H ALA A 52 -2.574 -5.062 -4.236 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.299 -5.249 -5.076 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.733 -7.676 -5.259 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.413 -6.671 -5.905 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.265 -7.404 -4.290 1.00 0.00 H new ATOM 199 N PHE A 53 -6.521 -6.663 -3.293 1.00 0.00 N ATOM 200 CA PHE A 53 -7.310 -7.081 -2.095 1.00 0.00 C ATOM 201 C PHE A 53 -8.168 -8.313 -2.384 1.00 0.00 C ATOM 202 O PHE A 53 -8.233 -8.783 -3.502 1.00 0.00 O ATOM 203 CB PHE A 53 -8.230 -5.910 -1.724 1.00 0.00 C ATOM 204 CG PHE A 53 -7.406 -4.829 -1.013 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.044 -4.978 0.315 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.009 -3.688 -1.693 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.300 -4.002 0.949 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.268 -2.716 -1.055 1.00 0.00 C ATOM 209 CZ PHE A 53 -5.914 -2.873 0.263 1.00 0.00 C ATOM 0 H PHE A 53 -6.962 -6.841 -4.195 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.626 -7.337 -1.286 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.695 -5.499 -2.620 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.036 -6.256 -1.076 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.345 -5.862 0.858 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.282 -3.560 -2.730 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.021 -4.125 1.985 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.965 -1.829 -1.592 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.333 -2.111 0.761 1.00 0.00 H new ATOM 219 N VAL A 54 -8.811 -8.811 -1.346 1.00 0.00 N ATOM 220 CA VAL A 54 -9.686 -10.021 -1.496 1.00 0.00 C ATOM 221 C VAL A 54 -11.102 -9.714 -1.025 1.00 0.00 C ATOM 222 O VAL A 54 -12.068 -10.130 -1.632 1.00 0.00 O ATOM 223 CB VAL A 54 -9.111 -11.151 -0.620 1.00 0.00 C ATOM 224 CG1 VAL A 54 -7.715 -11.524 -1.128 1.00 0.00 C ATOM 225 CG2 VAL A 54 -9.005 -10.678 0.836 1.00 0.00 C ATOM 0 H VAL A 54 -8.765 -8.429 -0.401 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.715 -10.316 -2.545 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.770 -12.017 -0.673 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -7.305 -12.323 -0.511 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -7.782 -11.862 -2.162 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -7.063 -10.652 -1.073 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -8.598 -11.481 1.451 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -8.347 -9.811 0.890 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.995 -10.406 1.203 1.00 0.00 H new ATOM 235 N ARG A 55 -11.195 -9.000 0.064 1.00 0.00 N ATOM 236 CA ARG A 55 -12.538 -8.643 0.611 1.00 0.00 C ATOM 237 C ARG A 55 -13.025 -7.328 0.000 1.00 0.00 C ATOM 238 O ARG A 55 -12.233 -6.502 -0.407 1.00 0.00 O ATOM 239 CB ARG A 55 -12.404 -8.465 2.144 1.00 0.00 C ATOM 240 CG ARG A 55 -13.805 -8.494 2.805 1.00 0.00 C ATOM 241 CD ARG A 55 -14.223 -9.945 3.087 1.00 0.00 C ATOM 242 NE ARG A 55 -13.231 -10.568 4.006 1.00 0.00 N ATOM 243 CZ ARG A 55 -13.468 -11.755 4.491 1.00 0.00 C ATOM 244 NH1 ARG A 55 -14.053 -12.641 3.732 1.00 0.00 N ATOM 245 NH2 ARG A 55 -13.110 -12.017 5.719 1.00 0.00 N ATOM 0 H ARG A 55 -10.401 -8.648 0.599 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.253 -9.430 0.371 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -11.781 -9.258 2.557 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -11.907 -7.521 2.367 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.790 -7.924 3.734 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -14.535 -8.017 2.151 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -15.217 -9.970 3.534 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -14.278 -10.508 2.155 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.375 -10.072 4.254 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -14.317 -12.400 2.777 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -14.246 -13.575 4.094 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.653 -11.299 6.281 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -13.287 -12.940 6.116 1.00 0.00 H new ATOM 259 N ASN A 56 -14.317 -7.161 -0.058 1.00 0.00 N ATOM 260 CA ASN A 56 -14.858 -5.908 -0.639 1.00 0.00 C ATOM 261 C ASN A 56 -14.612 -4.725 0.295 1.00 0.00 C ATOM 262 O ASN A 56 -14.004 -3.745 -0.087 1.00 0.00 O ATOM 263 CB ASN A 56 -16.375 -6.082 -0.842 1.00 0.00 C ATOM 264 CG ASN A 56 -16.871 -5.040 -1.846 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.108 -4.019 -2.128 1.00 0.00 O flip ATOM 266 ND2 ASN A 56 -17.956 -5.145 -2.383 1.00 0.00 N flip ATOM 0 H ASN A 56 -15.013 -7.832 0.269 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.359 -5.709 -1.587 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.593 -7.087 -1.205 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.897 -5.966 0.108 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.557 -5.940 -2.167 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.266 -4.438 -3.050 1.00 0.00 H new ATOM 273 N HIS A 57 -15.092 -4.840 1.503 1.00 0.00 N ATOM 274 CA HIS A 57 -14.899 -3.735 2.477 1.00 0.00 C ATOM 275 C HIS A 57 -13.434 -3.278 2.486 1.00 0.00 C ATOM 276 O HIS A 57 -13.154 -2.116 2.683 1.00 0.00 O ATOM 277 CB HIS A 57 -15.336 -4.267 3.890 1.00 0.00 C ATOM 278 CG HIS A 57 -14.377 -3.793 5.001 1.00 0.00 C ATOM 279 ND1 HIS A 57 -13.307 -4.360 5.304 1.00 0.00 N ATOM 280 CD2 HIS A 57 -14.477 -2.712 5.856 1.00 0.00 C ATOM 281 CE1 HIS A 57 -12.717 -3.763 6.252 1.00 0.00 C ATOM 282 NE2 HIS A 57 -13.390 -2.693 6.677 1.00 0.00 N ATOM 0 H HIS A 57 -15.606 -5.648 1.854 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.502 -2.870 2.202 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -16.347 -3.924 4.111 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.365 -5.357 3.875 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -12.952 -5.199 4.845 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -15.287 -1.997 5.871 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.774 -4.084 6.670 1.00 0.00 H new ATOM 290 N ASP A 58 -12.531 -4.197 2.286 1.00 0.00 N ATOM 291 CA ASP A 58 -11.104 -3.800 2.285 1.00 0.00 C ATOM 292 C ASP A 58 -10.871 -2.737 1.217 1.00 0.00 C ATOM 293 O ASP A 58 -10.203 -1.754 1.452 1.00 0.00 O ATOM 294 CB ASP A 58 -10.247 -5.042 1.973 1.00 0.00 C ATOM 295 CG ASP A 58 -10.087 -5.882 3.245 1.00 0.00 C ATOM 296 OD1 ASP A 58 -10.750 -5.540 4.209 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.307 -6.817 3.180 1.00 0.00 O ATOM 0 H ASP A 58 -12.718 -5.187 2.126 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.830 -3.393 3.258 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.718 -5.635 1.189 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.269 -4.738 1.599 1.00 0.00 H new ATOM 302 N LEU A 59 -11.435 -2.963 0.060 1.00 0.00 N ATOM 303 CA LEU A 59 -11.274 -1.988 -1.052 1.00 0.00 C ATOM 304 C LEU A 59 -11.989 -0.686 -0.696 1.00 0.00 C ATOM 305 O LEU A 59 -11.461 0.387 -0.880 1.00 0.00 O ATOM 306 CB LEU A 59 -11.924 -2.617 -2.322 1.00 0.00 C ATOM 307 CG LEU A 59 -11.245 -2.093 -3.611 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.388 -0.560 -3.684 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.737 -2.506 -3.639 1.00 0.00 C ATOM 0 H LEU A 59 -12.001 -3.783 -0.161 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.221 -1.769 -1.228 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.840 -3.703 -2.278 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.988 -2.381 -2.345 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.734 -2.536 -4.478 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.909 -0.193 -4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.445 -0.293 -3.697 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.911 -0.108 -2.814 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.274 -2.130 -4.551 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.228 -2.083 -2.773 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.657 -3.593 -3.612 1.00 0.00 H new ATOM 321 N ILE A 60 -13.178 -0.810 -0.175 1.00 0.00 N ATOM 322 CA ILE A 60 -13.924 0.411 0.195 1.00 0.00 C ATOM 323 C ILE A 60 -13.208 1.153 1.308 1.00 0.00 C ATOM 324 O ILE A 60 -13.253 2.365 1.379 1.00 0.00 O ATOM 325 CB ILE A 60 -15.320 0.011 0.677 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.959 -0.949 -0.324 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.191 1.279 0.764 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.399 -1.263 0.109 1.00 0.00 C ATOM 0 H ILE A 60 -13.655 -1.693 0.006 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.994 1.064 -0.675 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.244 -0.474 1.650 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -15.957 -0.506 -1.320 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.378 -1.869 -0.383 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.191 1.011 1.106 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.743 1.981 1.467 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.257 1.743 -0.220 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.853 -1.948 -0.607 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.390 -1.724 1.097 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.978 -0.340 0.145 1.00 0.00 H new ATOM 340 N ARG A 61 -12.557 0.412 2.165 1.00 0.00 N ATOM 341 CA ARG A 61 -11.826 1.057 3.284 1.00 0.00 C ATOM 342 C ARG A 61 -10.442 1.484 2.825 1.00 0.00 C ATOM 343 O ARG A 61 -9.872 2.424 3.342 1.00 0.00 O ATOM 344 CB ARG A 61 -11.687 0.034 4.428 1.00 0.00 C ATOM 345 CG ARG A 61 -11.372 0.778 5.727 1.00 0.00 C ATOM 346 CD ARG A 61 -11.329 -0.222 6.883 1.00 0.00 C ATOM 347 NE ARG A 61 -10.753 0.454 8.084 1.00 0.00 N ATOM 348 CZ ARG A 61 -10.177 -0.262 9.013 1.00 0.00 C ATOM 349 NH1 ARG A 61 -10.917 -0.808 9.940 1.00 0.00 N ATOM 350 NH2 ARG A 61 -8.881 -0.408 8.983 1.00 0.00 N ATOM 0 H ARG A 61 -12.502 -0.606 2.136 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.373 1.937 3.622 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.609 -0.538 4.536 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.894 -0.679 4.201 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.416 1.294 5.641 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -12.129 1.539 5.917 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -12.332 -0.589 7.101 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.725 -1.087 6.611 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.809 1.468 8.178 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.928 -0.672 9.931 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.484 -1.370 10.673 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -8.335 0.033 8.243 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -8.414 -0.963 9.700 1.00 0.00 H new ATOM 364 N HIS A 62 -9.923 0.777 1.851 1.00 0.00 N ATOM 365 CA HIS A 62 -8.578 1.120 1.335 1.00 0.00 C ATOM 366 C HIS A 62 -8.679 2.318 0.386 1.00 0.00 C ATOM 367 O HIS A 62 -7.779 3.131 0.309 1.00 0.00 O ATOM 368 CB HIS A 62 -8.014 -0.112 0.567 1.00 0.00 C ATOM 369 CG HIS A 62 -6.918 0.335 -0.403 1.00 0.00 C ATOM 370 ND1 HIS A 62 -7.040 0.876 -1.668 1.00 0.00 N flip ATOM 371 CD2 HIS A 62 -5.698 0.361 -0.140 1.00 0.00 C flip ATOM 372 CE1 HIS A 62 -5.799 1.236 -2.109 1.00 0.00 C flip ATOM 373 NE2 HIS A 62 -5.030 0.869 -1.088 1.00 0.00 N flip ATOM 0 H HIS A 62 -10.376 -0.017 1.398 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.916 1.380 2.161 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.612 -0.839 1.273 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.815 -0.608 0.020 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.267 -0.004 0.780 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.516 1.698 -3.043 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -4.017 0.984 -1.071 1.00 0.00 H new ATOM 381 N LYS A 63 -9.775 2.398 -0.316 1.00 0.00 N ATOM 382 CA LYS A 63 -9.954 3.518 -1.255 1.00 0.00 C ATOM 383 C LYS A 63 -10.052 4.848 -0.506 1.00 0.00 C ATOM 384 O LYS A 63 -9.773 5.892 -1.061 1.00 0.00 O ATOM 385 CB LYS A 63 -11.254 3.253 -2.053 1.00 0.00 C ATOM 386 CG LYS A 63 -11.731 4.540 -2.747 1.00 0.00 C ATOM 387 CD LYS A 63 -12.804 4.184 -3.784 1.00 0.00 C ATOM 388 CE LYS A 63 -13.556 5.458 -4.189 1.00 0.00 C ATOM 389 NZ LYS A 63 -14.468 5.894 -3.093 1.00 0.00 N ATOM 0 H LYS A 63 -10.548 1.733 -0.274 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.097 3.586 -1.925 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.079 2.475 -2.796 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.031 2.885 -1.383 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.135 5.236 -2.012 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.892 5.039 -3.231 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.343 3.726 -4.659 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.499 3.453 -3.370 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.844 6.252 -4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -14.130 5.276 -5.098 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -15.209 6.511 -3.483 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -14.908 5.060 -2.655 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -13.924 6.416 -2.376 1.00 0.00 H new ATOM 403 N LYS A 64 -10.441 4.790 0.737 1.00 0.00 N ATOM 404 CA LYS A 64 -10.552 6.051 1.512 1.00 0.00 C ATOM 405 C LYS A 64 -9.223 6.800 1.496 1.00 0.00 C ATOM 406 O LYS A 64 -9.190 8.012 1.574 1.00 0.00 O ATOM 407 CB LYS A 64 -10.908 5.710 2.976 1.00 0.00 C ATOM 408 CG LYS A 64 -12.378 5.251 3.068 1.00 0.00 C ATOM 409 CD LYS A 64 -12.871 5.401 4.517 1.00 0.00 C ATOM 410 CE LYS A 64 -11.935 4.632 5.455 1.00 0.00 C ATOM 411 NZ LYS A 64 -10.672 5.393 5.676 1.00 0.00 N ATOM 0 H LYS A 64 -10.683 3.937 1.241 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.324 6.676 1.064 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -10.249 4.924 3.346 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.750 6.583 3.610 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -12.999 5.846 2.398 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.467 4.213 2.748 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -12.899 6.454 4.796 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.888 5.020 4.608 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -12.432 4.456 6.409 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -11.707 3.655 5.029 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -10.378 5.297 6.669 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -9.926 5.016 5.057 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -10.829 6.397 5.456 1.00 0.00 H new