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 -114:sc= 0.41 USER MOD Set 1.2: A 49 CYS SG : rot 32:sc= 0.0165 USER MOD Set 1.3: A 62 HIS : no HD1:sc= -1.78 K(o=-1.4,f=-2.4) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.231 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.28 K(o=-1.3,f=-2.4!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN :FLIP amide:sc= -2.54! C(o=-3.1!,f=-2.5!) USER MOD Single : A 57 HIS :FLIP no HD1:sc= -0.473 F(o=-1.8!,f=-0.47) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -119:sc= -2.85 (180deg=-4.55!) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -9.951 -7.746 -6.232 1.00 0.00 N ATOM 54 CA TYR A 42 -10.208 -6.345 -5.794 1.00 0.00 C ATOM 55 C TYR A 42 -8.932 -5.539 -5.819 1.00 0.00 C ATOM 56 O TYR A 42 -8.463 -5.066 -4.810 1.00 0.00 O ATOM 57 CB TYR A 42 -10.782 -6.362 -4.353 1.00 0.00 C ATOM 58 CG TYR A 42 -12.289 -6.624 -4.416 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.128 -5.704 -5.009 1.00 0.00 C ATOM 60 CD2 TYR A 42 -12.828 -7.777 -3.885 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.485 -5.931 -5.072 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.186 -8.005 -3.947 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.027 -7.083 -4.542 1.00 0.00 C ATOM 64 OH TYR A 42 -16.386 -7.311 -4.605 1.00 0.00 O ATOM 0 HA TYR A 42 -10.923 -5.885 -6.476 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.291 -7.135 -3.762 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -10.586 -5.410 -3.859 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.717 -4.797 -5.428 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.182 -8.506 -3.418 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.129 -5.201 -5.540 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.596 -8.911 -3.527 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.593 -8.171 -4.184 1.00 0.00 H new ATOM 74 N SER A 43 -8.401 -5.394 -6.983 1.00 0.00 N ATOM 75 CA SER A 43 -7.140 -4.616 -7.132 1.00 0.00 C ATOM 76 C SER A 43 -7.446 -3.151 -7.407 1.00 0.00 C ATOM 77 O SER A 43 -7.621 -2.756 -8.542 1.00 0.00 O ATOM 78 CB SER A 43 -6.365 -5.184 -8.328 1.00 0.00 C ATOM 79 OG SER A 43 -5.923 -6.457 -7.884 1.00 0.00 O ATOM 0 H SER A 43 -8.780 -5.779 -7.848 1.00 0.00 H new ATOM 0 HA SER A 43 -6.560 -4.691 -6.212 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.000 -5.268 -9.210 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.526 -4.543 -8.599 1.00 0.00 H new ATOM 0 HG SER A 43 -5.414 -6.894 -8.598 1.00 0.00 H new ATOM 85 N CYS A 44 -7.508 -2.362 -6.361 1.00 0.00 N ATOM 86 CA CYS A 44 -7.802 -0.918 -6.551 1.00 0.00 C ATOM 87 C CYS A 44 -6.993 -0.350 -7.710 1.00 0.00 C ATOM 88 O CYS A 44 -5.977 -0.901 -8.088 1.00 0.00 O ATOM 89 CB CYS A 44 -7.415 -0.175 -5.265 1.00 0.00 C ATOM 90 SG CYS A 44 -6.892 1.544 -5.427 1.00 0.00 S ATOM 0 H CYS A 44 -7.368 -2.657 -5.395 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.862 -0.794 -6.772 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.269 -0.205 -4.588 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.608 -0.729 -4.785 1.00 0.00 H new ATOM 0 HG CYS A 44 -5.638 1.649 -5.101 1.00 0.00 H new ATOM 95 N ASP A 45 -7.461 0.748 -8.257 1.00 0.00 N ATOM 96 CA ASP A 45 -6.732 1.382 -9.406 1.00 0.00 C ATOM 97 C ASP A 45 -6.594 2.889 -9.209 1.00 0.00 C ATOM 98 O ASP A 45 -6.888 3.661 -10.101 1.00 0.00 O ATOM 99 CB ASP A 45 -7.548 1.127 -10.686 1.00 0.00 C ATOM 100 CG ASP A 45 -6.827 1.751 -11.883 1.00 0.00 C ATOM 101 OD1 ASP A 45 -5.839 1.162 -12.288 1.00 0.00 O ATOM 102 OD2 ASP A 45 -7.306 2.783 -12.325 1.00 0.00 O ATOM 0 H ASP A 45 -8.310 1.230 -7.961 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.733 0.951 -9.474 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.675 0.056 -10.842 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.546 1.554 -10.585 1.00 0.00 H new ATOM 107 N HIS A 46 -6.147 3.288 -8.042 1.00 0.00 N ATOM 108 CA HIS A 46 -5.986 4.740 -7.786 1.00 0.00 C ATOM 109 C HIS A 46 -4.657 5.219 -8.436 1.00 0.00 C ATOM 110 O HIS A 46 -3.668 4.516 -8.371 1.00 0.00 O ATOM 111 CB HIS A 46 -5.921 4.927 -6.246 1.00 0.00 C ATOM 112 CG HIS A 46 -5.320 6.293 -5.889 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.955 7.367 -5.831 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.022 6.617 -5.559 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.205 8.335 -5.505 1.00 0.00 C ATOM 116 NE2 HIS A 46 -3.943 7.953 -5.308 1.00 0.00 N ATOM 0 H HIS A 46 -5.891 2.674 -7.269 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.811 5.316 -8.206 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.922 4.843 -5.822 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.320 4.133 -5.804 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.198 5.921 -5.508 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.549 9.353 -5.399 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.133 8.513 -5.040 1.00 0.00 H new ATOM 124 N PRO A 47 -4.643 6.409 -9.057 1.00 0.00 N ATOM 125 CA PRO A 47 -3.419 6.901 -9.683 1.00 0.00 C ATOM 126 C PRO A 47 -2.215 6.759 -8.745 1.00 0.00 C ATOM 127 O PRO A 47 -1.982 7.594 -7.894 1.00 0.00 O ATOM 128 CB PRO A 47 -3.705 8.402 -10.007 1.00 0.00 C ATOM 129 CG PRO A 47 -5.228 8.647 -9.722 1.00 0.00 C ATOM 130 CD PRO A 47 -5.803 7.325 -9.145 1.00 0.00 C ATOM 0 HA PRO A 47 -3.166 6.331 -10.577 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -3.087 9.055 -9.391 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.466 8.625 -11.047 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.361 9.466 -9.015 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.751 8.928 -10.636 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.255 7.485 -8.166 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.580 6.917 -9.792 1.00 0.00 H new ATOM 138 N GLY A 48 -1.471 5.690 -8.928 1.00 0.00 N ATOM 139 CA GLY A 48 -0.267 5.457 -8.062 1.00 0.00 C ATOM 140 C GLY A 48 -0.587 4.454 -6.951 1.00 0.00 C ATOM 141 O GLY A 48 -0.505 4.774 -5.782 1.00 0.00 O ATOM 0 H GLY A 48 -1.644 4.974 -9.634 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.558 5.084 -8.669 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.061 6.400 -7.624 1.00 0.00 H new ATOM 145 N CYS A 49 -0.947 3.256 -7.337 1.00 0.00 N ATOM 146 CA CYS A 49 -1.270 2.232 -6.310 1.00 0.00 C ATOM 147 C CYS A 49 -1.326 0.841 -6.908 1.00 0.00 C ATOM 148 O CYS A 49 -1.447 0.674 -8.106 1.00 0.00 O ATOM 149 CB CYS A 49 -2.642 2.548 -5.711 1.00 0.00 C ATOM 150 SG CYS A 49 -3.243 1.434 -4.410 1.00 0.00 S ATOM 0 H CYS A 49 -1.029 2.950 -8.306 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.488 2.256 -5.551 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.611 3.559 -5.305 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.373 2.552 -6.520 1.00 0.00 H new ATOM 0 HG CYS A 49 -2.234 0.977 -3.730 1.00 0.00 H new ATOM 155 N ASP A 50 -1.241 -0.133 -6.052 1.00 0.00 N ATOM 156 CA ASP A 50 -1.284 -1.536 -6.518 1.00 0.00 C ATOM 157 C ASP A 50 -1.608 -2.460 -5.352 1.00 0.00 C ATOM 158 O ASP A 50 -1.295 -3.633 -5.376 1.00 0.00 O ATOM 159 CB ASP A 50 0.096 -1.905 -7.088 1.00 0.00 C ATOM 160 CG ASP A 50 0.247 -1.289 -8.480 1.00 0.00 C ATOM 161 OD1 ASP A 50 -0.642 -1.535 -9.280 1.00 0.00 O ATOM 162 OD2 ASP A 50 1.243 -0.609 -8.666 1.00 0.00 O ATOM 0 H ASP A 50 -1.143 -0.014 -5.044 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.053 -1.646 -7.283 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.884 -1.541 -6.429 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.202 -2.988 -7.143 1.00 0.00 H new ATOM 167 N LYS A 51 -2.231 -1.903 -4.347 1.00 0.00 N ATOM 168 CA LYS A 51 -2.589 -2.720 -3.162 1.00 0.00 C ATOM 169 C LYS A 51 -3.705 -3.716 -3.508 1.00 0.00 C ATOM 170 O LYS A 51 -4.818 -3.327 -3.800 1.00 0.00 O ATOM 171 CB LYS A 51 -3.073 -1.743 -2.035 1.00 0.00 C ATOM 172 CG LYS A 51 -2.429 -2.126 -0.689 1.00 0.00 C ATOM 173 CD LYS A 51 -2.990 -3.472 -0.223 1.00 0.00 C ATOM 174 CE LYS A 51 -2.136 -4.001 0.930 1.00 0.00 C ATOM 175 NZ LYS A 51 -2.692 -5.283 1.446 1.00 0.00 N ATOM 0 H LYS A 51 -2.504 -0.921 -4.300 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.723 -3.292 -2.829 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -2.810 -0.718 -2.294 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -4.159 -1.782 -1.951 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -1.346 -2.188 -0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.632 -1.357 0.056 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -4.025 -3.356 0.099 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.990 -4.185 -1.048 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.111 -4.153 0.591 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.101 -3.264 1.732 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -2.100 -5.628 2.228 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -3.662 -5.128 1.788 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -2.703 -5.989 0.682 1.00 0.00 H new ATOM 189 N ALA A 52 -3.380 -4.983 -3.467 1.00 0.00 N ATOM 190 CA ALA A 52 -4.402 -6.016 -3.789 1.00 0.00 C ATOM 191 C ALA A 52 -5.293 -6.295 -2.589 1.00 0.00 C ATOM 192 O ALA A 52 -4.950 -5.976 -1.467 1.00 0.00 O ATOM 193 CB ALA A 52 -3.674 -7.312 -4.177 1.00 0.00 C ATOM 0 H ALA A 52 -2.456 -5.342 -3.226 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.026 -5.654 -4.607 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.406 -8.083 -4.417 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.042 -7.128 -5.046 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.056 -7.646 -3.343 1.00 0.00 H new ATOM 199 N PHE A 53 -6.429 -6.890 -2.848 1.00 0.00 N ATOM 200 CA PHE A 53 -7.376 -7.207 -1.735 1.00 0.00 C ATOM 201 C PHE A 53 -8.139 -8.496 -2.021 1.00 0.00 C ATOM 202 O PHE A 53 -8.378 -8.838 -3.161 1.00 0.00 O ATOM 203 CB PHE A 53 -8.382 -6.051 -1.624 1.00 0.00 C ATOM 204 CG PHE A 53 -7.719 -4.876 -0.898 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.482 -4.936 0.464 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.346 -3.740 -1.595 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.884 -3.876 1.115 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.751 -2.684 -0.940 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.520 -2.752 0.414 1.00 0.00 C ATOM 0 H PHE A 53 -6.742 -7.169 -3.778 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.814 -7.335 -0.810 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.711 -5.742 -2.616 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.269 -6.376 -1.081 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.766 -5.817 1.020 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.522 -3.681 -2.659 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.702 -3.930 2.178 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.465 -1.800 -1.491 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.053 -1.923 0.925 1.00 0.00 H new ATOM 219 N VAL A 54 -8.511 -9.189 -0.971 1.00 0.00 N ATOM 220 CA VAL A 54 -9.265 -10.466 -1.146 1.00 0.00 C ATOM 221 C VAL A 54 -10.772 -10.233 -1.039 1.00 0.00 C ATOM 222 O VAL A 54 -11.555 -10.972 -1.602 1.00 0.00 O ATOM 223 CB VAL A 54 -8.832 -11.433 -0.027 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.239 -12.858 -0.409 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.311 -11.371 0.133 1.00 0.00 C ATOM 0 H VAL A 54 -8.325 -8.924 -0.004 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.049 -10.876 -2.132 1.00 0.00 H new ATOM 0 HB VAL A 54 -9.312 -11.150 0.910 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.935 -13.547 0.379 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.321 -12.906 -0.536 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -8.752 -13.138 -1.343 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.000 -12.054 0.924 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -6.835 -11.660 -0.804 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.014 -10.355 0.393 1.00 0.00 H new ATOM 235 N ARG A 55 -11.153 -9.200 -0.309 1.00 0.00 N ATOM 236 CA ARG A 55 -12.614 -8.888 -0.143 1.00 0.00 C ATOM 237 C ARG A 55 -12.975 -7.568 -0.816 1.00 0.00 C ATOM 238 O ARG A 55 -12.145 -6.936 -1.437 1.00 0.00 O ATOM 239 CB ARG A 55 -12.910 -8.766 1.361 1.00 0.00 C ATOM 240 CG ARG A 55 -12.859 -10.160 1.993 1.00 0.00 C ATOM 241 CD ARG A 55 -13.356 -10.077 3.438 1.00 0.00 C ATOM 242 NE ARG A 55 -14.723 -9.486 3.448 1.00 0.00 N ATOM 243 CZ ARG A 55 -15.652 -10.005 2.691 1.00 0.00 C ATOM 244 NH1 ARG A 55 -16.022 -11.238 2.902 1.00 0.00 N ATOM 245 NH2 ARG A 55 -16.179 -9.272 1.748 1.00 0.00 N ATOM 0 H ARG A 55 -10.518 -8.565 0.175 1.00 0.00 H new ATOM 0 HA ARG A 55 -13.200 -9.684 -0.603 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -12.181 -8.110 1.836 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -13.891 -8.318 1.517 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.477 -10.854 1.423 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.840 -10.546 1.968 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.372 -11.070 3.888 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.678 -9.467 4.035 1.00 0.00 H new ATOM 0 HE ARG A 55 -14.932 -8.683 4.041 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -15.587 -11.780 3.648 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -16.746 -11.660 2.321 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -15.864 -8.311 1.613 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -16.906 -9.660 1.147 1.00 0.00 H new ATOM 259 N ASN A 56 -14.220 -7.174 -0.676 1.00 0.00 N ATOM 260 CA ASN A 56 -14.674 -5.894 -1.298 1.00 0.00 C ATOM 261 C ASN A 56 -14.550 -4.729 -0.323 1.00 0.00 C ATOM 262 O ASN A 56 -13.887 -3.753 -0.604 1.00 0.00 O ATOM 263 CB ASN A 56 -16.154 -6.052 -1.685 1.00 0.00 C ATOM 264 CG ASN A 56 -16.597 -4.848 -2.524 1.00 0.00 C ATOM 265 OD1 ASN A 56 -15.751 -4.311 -3.362 1.00 0.00 O flip ATOM 266 ND2 ASN A 56 -17.716 -4.387 -2.424 1.00 0.00 N flip ATOM 0 H ASN A 56 -14.937 -7.683 -0.159 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.051 -5.683 -2.167 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.296 -6.974 -2.249 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.769 -6.129 -0.788 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.382 -4.801 -1.772 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -17.990 -3.586 -2.992 1.00 0.00 H new ATOM 273 N HIS A 57 -15.194 -4.852 0.811 1.00 0.00 N ATOM 274 CA HIS A 57 -15.128 -3.757 1.822 1.00 0.00 C ATOM 275 C HIS A 57 -13.715 -3.208 1.954 1.00 0.00 C ATOM 276 O HIS A 57 -13.516 -2.011 1.964 1.00 0.00 O ATOM 277 CB HIS A 57 -15.574 -4.323 3.182 1.00 0.00 C ATOM 278 CG HIS A 57 -16.793 -5.226 2.978 1.00 0.00 C ATOM 279 ND1 HIS A 57 -17.774 -5.178 2.007 1.00 0.00 N flip ATOM 280 CD2 HIS A 57 -17.096 -6.192 3.710 1.00 0.00 C flip ATOM 281 CE1 HIS A 57 -18.667 -6.182 2.225 1.00 0.00 C flip ATOM 282 NE2 HIS A 57 -18.157 -6.761 3.312 1.00 0.00 N flip ATOM 0 H HIS A 57 -15.759 -5.659 1.078 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.780 -2.945 1.501 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -14.761 -4.888 3.638 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.820 -3.510 3.865 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -16.526 -6.503 4.573 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -19.554 -6.441 1.666 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -18.573 -7.571 3.772 1.00 0.00 H new ATOM 290 N ASP A 58 -12.748 -4.083 2.058 1.00 0.00 N ATOM 291 CA ASP A 58 -11.352 -3.594 2.187 1.00 0.00 C ATOM 292 C ASP A 58 -11.084 -2.520 1.139 1.00 0.00 C ATOM 293 O ASP A 58 -10.425 -1.539 1.404 1.00 0.00 O ATOM 294 CB ASP A 58 -10.395 -4.773 1.959 1.00 0.00 C ATOM 295 CG ASP A 58 -10.763 -5.917 2.907 1.00 0.00 C ATOM 296 OD1 ASP A 58 -11.830 -5.816 3.491 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.955 -6.827 2.996 1.00 0.00 O ATOM 0 H ASP A 58 -12.865 -5.096 2.059 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.200 -3.171 3.180 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.455 -5.110 0.924 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -9.366 -4.459 2.132 1.00 0.00 H new ATOM 302 N LEU A 59 -11.618 -2.737 -0.035 1.00 0.00 N ATOM 303 CA LEU A 59 -11.425 -1.758 -1.133 1.00 0.00 C ATOM 304 C LEU A 59 -12.096 -0.428 -0.759 1.00 0.00 C ATOM 305 O LEU A 59 -11.591 0.633 -1.064 1.00 0.00 O ATOM 306 CB LEU A 59 -12.095 -2.354 -2.413 1.00 0.00 C ATOM 307 CG LEU A 59 -11.272 -2.015 -3.681 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.181 -0.485 -3.839 1.00 0.00 C ATOM 309 CD2 LEU A 59 -9.838 -2.630 -3.582 1.00 0.00 C ATOM 0 H LEU A 59 -12.180 -3.553 -0.276 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.365 -1.571 -1.308 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.183 -3.436 -2.311 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.106 -1.960 -2.515 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.770 -2.441 -4.552 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.602 -0.245 -4.731 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.184 -0.069 -3.935 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.693 -0.057 -2.963 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.273 -2.383 -4.481 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.327 -2.224 -2.709 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.912 -3.713 -3.487 1.00 0.00 H new ATOM 321 N ILE A 60 -13.227 -0.518 -0.093 1.00 0.00 N ATOM 322 CA ILE A 60 -13.932 0.726 0.304 1.00 0.00 C ATOM 323 C ILE A 60 -13.131 1.452 1.382 1.00 0.00 C ATOM 324 O ILE A 60 -12.885 2.638 1.285 1.00 0.00 O ATOM 325 CB ILE A 60 -15.336 0.353 0.852 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.275 0.033 -0.310 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.929 1.560 1.623 1.00 0.00 C ATOM 328 CD1 ILE A 60 -15.675 -1.086 -1.163 1.00 0.00 C ATOM 0 H ILE A 60 -13.679 -1.389 0.185 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.036 1.384 -0.559 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.237 -0.511 1.509 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -17.251 -0.270 0.071 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -16.433 0.923 -0.919 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.915 1.298 2.007 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.273 1.819 2.454 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.017 2.413 0.951 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -16.347 -1.312 -1.991 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -14.710 -0.766 -1.556 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -15.540 -1.978 -0.551 1.00 0.00 H new ATOM 340 N ARG A 61 -12.741 0.724 2.388 1.00 0.00 N ATOM 341 CA ARG A 61 -11.957 1.351 3.475 1.00 0.00 C ATOM 342 C ARG A 61 -10.563 1.710 2.978 1.00 0.00 C ATOM 343 O ARG A 61 -9.935 2.621 3.478 1.00 0.00 O ATOM 344 CB ARG A 61 -11.831 0.344 4.629 1.00 0.00 C ATOM 345 CG ARG A 61 -13.180 0.224 5.344 1.00 0.00 C ATOM 346 CD ARG A 61 -13.125 -0.948 6.327 1.00 0.00 C ATOM 347 NE ARG A 61 -14.367 -0.950 7.153 1.00 0.00 N ATOM 348 CZ ARG A 61 -15.499 -1.311 6.610 1.00 0.00 C ATOM 349 NH1 ARG A 61 -15.514 -1.655 5.351 1.00 0.00 N ATOM 350 NH2 ARG A 61 -16.578 -1.315 7.344 1.00 0.00 N ATOM 0 H ARG A 61 -12.931 -0.272 2.501 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.460 2.259 3.809 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.521 -0.628 4.246 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -11.063 0.670 5.330 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -13.408 1.149 5.874 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -13.978 0.068 4.618 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -13.032 -1.889 5.785 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -12.247 -0.861 6.968 1.00 0.00 H new ATOM 0 HE ARG A 61 -14.333 -0.672 8.134 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -14.651 -1.639 4.808 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -16.389 -1.940 4.910 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -16.529 -1.039 8.325 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -17.471 -1.594 6.937 1.00 0.00 H new ATOM 364 N HIS A 62 -10.107 0.980 1.994 1.00 0.00 N ATOM 365 CA HIS A 62 -8.759 1.255 1.442 1.00 0.00 C ATOM 366 C HIS A 62 -8.780 2.531 0.593 1.00 0.00 C ATOM 367 O HIS A 62 -7.867 3.329 0.649 1.00 0.00 O ATOM 368 CB HIS A 62 -8.353 0.053 0.563 1.00 0.00 C ATOM 369 CG HIS A 62 -7.172 0.418 -0.339 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.968 0.311 -0.031 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.186 0.956 -1.605 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.212 0.729 -0.958 1.00 0.00 C ATOM 373 NE2 HIS A 62 -5.902 1.173 -2.013 1.00 0.00 N ATOM 0 H HIS A 62 -10.611 0.210 1.554 1.00 0.00 H new ATOM 0 HA HIS A 62 -8.046 1.397 2.254 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -8.086 -0.793 1.196 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.200 -0.260 -0.047 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.072 1.172 -2.184 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.133 0.727 -0.902 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -5.560 1.568 -2.889 1.00 0.00 H new ATOM 381 N LYS A 63 -9.828 2.696 -0.178 1.00 0.00 N ATOM 382 CA LYS A 63 -9.925 3.910 -1.035 1.00 0.00 C ATOM 383 C LYS A 63 -10.443 5.102 -0.228 1.00 0.00 C ATOM 384 O LYS A 63 -10.985 6.041 -0.777 1.00 0.00 O ATOM 385 CB LYS A 63 -10.914 3.607 -2.187 1.00 0.00 C ATOM 386 CG LYS A 63 -10.622 4.542 -3.372 1.00 0.00 C ATOM 387 CD LYS A 63 -11.826 4.550 -4.322 1.00 0.00 C ATOM 388 CE LYS A 63 -12.154 3.112 -4.739 1.00 0.00 C ATOM 389 NZ LYS A 63 -13.045 3.105 -5.933 1.00 0.00 N ATOM 0 H LYS A 63 -10.612 2.047 -0.248 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.938 4.161 -1.423 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.818 2.567 -2.499 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.940 3.745 -1.846 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.421 5.551 -3.013 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -9.729 4.209 -3.901 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.687 5.004 -3.832 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -11.605 5.154 -5.202 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.233 2.573 -4.962 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.638 2.589 -3.914 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -13.257 2.123 -6.202 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -13.931 3.602 -5.708 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.570 3.586 -6.724 1.00 0.00 H new ATOM 403 N LYS A 64 -10.265 5.038 1.073 1.00 0.00 N ATOM 404 CA LYS A 64 -10.737 6.158 1.950 1.00 0.00 C ATOM 405 C LYS A 64 -9.577 7.078 2.330 1.00 0.00 C ATOM 406 O LYS A 64 -9.736 7.977 3.131 1.00 0.00 O ATOM 407 CB LYS A 64 -11.322 5.534 3.239 1.00 0.00 C ATOM 408 CG LYS A 64 -12.193 6.568 3.971 1.00 0.00 C ATOM 409 CD LYS A 64 -13.016 5.856 5.055 1.00 0.00 C ATOM 410 CE LYS A 64 -12.076 5.284 6.130 1.00 0.00 C ATOM 411 NZ LYS A 64 -11.507 3.980 5.687 1.00 0.00 N ATOM 0 H LYS A 64 -9.816 4.263 1.562 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.483 6.747 1.417 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.917 4.655 2.991 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -10.515 5.199 3.890 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -11.565 7.337 4.420 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -12.855 7.069 3.265 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.720 6.554 5.508 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.605 5.054 4.610 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -11.270 5.990 6.329 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -12.621 5.151 7.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -11.794 3.233 6.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -11.860 3.752 4.736 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -10.469 4.044 5.665 1.00 0.00 H new