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 130:sc= -0.384! USER MOD Set 1.2: A 49 CYS SG : rot -108:sc= -0.313! USER MOD Set 1.3: A 62 HIS :FLIP no HD1:sc= -2.92 F(o=-6.3!,f=-4.8) USER MOD Set 1.4: A 63 LYS NZ :NH3+ 155:sc= -1.21 (180deg=-1.86!) USER MOD Single : A 42 TYR OH : rot 180:sc= -0.413 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -1.42 K(o=-1.4,f=-2.4!) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 56 ASN : amide:sc= -0.322 K(o=-0.32,f=-6.3!) USER MOD Single : A 57 HIS : no HD1:sc= -2.48! C(o=-2.5!,f=-2.8!) USER MOD Single : A 64 LYS NZ :NH3+ -161:sc= -0.0537 (180deg=-0.558) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.808 -7.172 -6.240 1.00 0.00 N ATOM 54 CA TYR A 42 -11.424 -5.927 -5.514 1.00 0.00 C ATOM 55 C TYR A 42 -10.000 -5.541 -5.850 1.00 0.00 C ATOM 56 O TYR A 42 -9.082 -5.863 -5.130 1.00 0.00 O ATOM 57 CB TYR A 42 -11.509 -6.201 -4.009 1.00 0.00 C ATOM 58 CG TYR A 42 -12.972 -6.412 -3.620 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.840 -5.342 -3.561 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.447 -7.675 -3.330 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.161 -5.528 -3.219 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.771 -7.862 -2.988 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.638 -6.790 -2.930 1.00 0.00 C ATOM 64 OH TYR A 42 -16.962 -6.978 -2.591 1.00 0.00 O ATOM 0 HA TYR A 42 -12.094 -5.118 -5.806 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.921 -7.083 -3.754 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.088 -5.365 -3.450 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.480 -4.349 -3.785 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.778 -8.522 -3.371 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.828 -4.680 -3.177 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.131 -8.855 -2.764 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.124 -7.929 -2.421 1.00 0.00 H new ATOM 74 N SER A 43 -9.841 -4.865 -6.953 1.00 0.00 N ATOM 75 CA SER A 43 -8.471 -4.430 -7.384 1.00 0.00 C ATOM 76 C SER A 43 -8.387 -2.913 -7.499 1.00 0.00 C ATOM 77 O SER A 43 -8.672 -2.355 -8.540 1.00 0.00 O ATOM 78 CB SER A 43 -8.200 -5.036 -8.768 1.00 0.00 C ATOM 79 OG SER A 43 -6.800 -4.879 -8.948 1.00 0.00 O ATOM 0 H SER A 43 -10.598 -4.592 -7.580 1.00 0.00 H new ATOM 0 HA SER A 43 -7.742 -4.763 -6.645 1.00 0.00 H new ATOM 0 HB2 SER A 43 -8.492 -6.086 -8.807 1.00 0.00 H new ATOM 0 HB3 SER A 43 -8.762 -4.520 -9.546 1.00 0.00 H new ATOM 0 HG SER A 43 -6.539 -5.246 -9.818 1.00 0.00 H new ATOM 85 N CYS A 44 -7.997 -2.263 -6.424 1.00 0.00 N ATOM 86 CA CYS A 44 -7.891 -0.780 -6.472 1.00 0.00 C ATOM 87 C CYS A 44 -7.197 -0.339 -7.744 1.00 0.00 C ATOM 88 O CYS A 44 -6.633 -1.145 -8.457 1.00 0.00 O ATOM 89 CB CYS A 44 -7.053 -0.307 -5.273 1.00 0.00 C ATOM 90 SG CYS A 44 -6.097 1.210 -5.498 1.00 0.00 S ATOM 0 H CYS A 44 -7.753 -2.694 -5.532 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.893 -0.352 -6.442 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -7.723 -0.164 -4.425 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -6.363 -1.107 -5.003 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.326 2.019 -4.506 1.00 0.00 H new ATOM 95 N ASP A 45 -7.243 0.935 -8.010 1.00 0.00 N ATOM 96 CA ASP A 45 -6.581 1.443 -9.247 1.00 0.00 C ATOM 97 C ASP A 45 -6.118 2.888 -9.096 1.00 0.00 C ATOM 98 O ASP A 45 -6.255 3.674 -10.012 1.00 0.00 O ATOM 99 CB ASP A 45 -7.594 1.374 -10.396 1.00 0.00 C ATOM 100 CG ASP A 45 -6.900 1.759 -11.703 1.00 0.00 C ATOM 101 OD1 ASP A 45 -5.958 1.062 -12.041 1.00 0.00 O ATOM 102 OD2 ASP A 45 -7.349 2.730 -12.289 1.00 0.00 O ATOM 0 H ASP A 45 -7.703 1.640 -7.435 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.703 0.827 -9.443 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.007 0.368 -10.472 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.429 2.047 -10.202 1.00 0.00 H new ATOM 107 N HIS A 46 -5.577 3.228 -7.946 1.00 0.00 N ATOM 108 CA HIS A 46 -5.111 4.621 -7.753 1.00 0.00 C ATOM 109 C HIS A 46 -3.646 4.726 -8.287 1.00 0.00 C ATOM 110 O HIS A 46 -2.841 3.858 -8.013 1.00 0.00 O ATOM 111 CB HIS A 46 -5.158 4.901 -6.237 1.00 0.00 C ATOM 112 CG HIS A 46 -4.512 6.248 -5.917 1.00 0.00 C ATOM 113 ND1 HIS A 46 -5.026 7.362 -6.141 1.00 0.00 N ATOM 114 CD2 HIS A 46 -3.303 6.513 -5.318 1.00 0.00 C ATOM 115 CE1 HIS A 46 -4.277 8.307 -5.750 1.00 0.00 C ATOM 116 NE2 HIS A 46 -3.144 7.861 -5.208 1.00 0.00 N ATOM 0 H HIS A 46 -5.444 2.604 -7.150 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.729 5.343 -8.286 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.192 4.897 -5.893 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.640 4.107 -5.699 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -2.592 5.770 -4.987 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -4.528 9.353 -5.845 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -2.365 8.389 -4.815 1.00 0.00 H new ATOM 124 N PRO A 47 -3.314 5.788 -9.045 1.00 0.00 N ATOM 125 CA PRO A 47 -1.952 5.935 -9.579 1.00 0.00 C ATOM 126 C PRO A 47 -0.866 5.739 -8.514 1.00 0.00 C ATOM 127 O PRO A 47 0.034 4.942 -8.687 1.00 0.00 O ATOM 128 CB PRO A 47 -1.899 7.388 -10.158 1.00 0.00 C ATOM 129 CG PRO A 47 -3.348 7.977 -10.055 1.00 0.00 C ATOM 130 CD PRO A 47 -4.234 6.899 -9.378 1.00 0.00 C ATOM 0 HA PRO A 47 -1.751 5.170 -10.329 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.193 8.001 -9.597 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.560 7.378 -11.194 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -3.349 8.898 -9.471 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -3.733 8.226 -11.044 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.716 7.292 -8.483 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -5.027 6.565 -10.047 1.00 0.00 H new ATOM 138 N GLY A 48 -0.968 6.459 -7.442 1.00 0.00 N ATOM 139 CA GLY A 48 0.058 6.317 -6.372 1.00 0.00 C ATOM 140 C GLY A 48 -0.115 5.014 -5.582 1.00 0.00 C ATOM 141 O GLY A 48 0.091 4.997 -4.386 1.00 0.00 O ATOM 0 H GLY A 48 -1.708 7.136 -7.256 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.053 6.342 -6.817 1.00 0.00 H new ATOM 0 HA3 GLY A 48 -0.008 7.166 -5.691 1.00 0.00 H new ATOM 145 N CYS A 49 -0.480 3.943 -6.254 1.00 0.00 N ATOM 146 CA CYS A 49 -0.655 2.661 -5.512 1.00 0.00 C ATOM 147 C CYS A 49 -1.014 1.502 -6.421 1.00 0.00 C ATOM 148 O CYS A 49 -1.325 1.676 -7.583 1.00 0.00 O ATOM 149 CB CYS A 49 -1.793 2.843 -4.511 1.00 0.00 C ATOM 150 SG CYS A 49 -2.629 1.353 -3.915 1.00 0.00 S ATOM 0 H CYS A 49 -0.659 3.905 -7.257 1.00 0.00 H new ATOM 0 HA CYS A 49 0.293 2.426 -5.028 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -1.398 3.376 -3.646 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.543 3.489 -4.968 1.00 0.00 H new ATOM 0 HG CYS A 49 -3.816 1.282 -4.440 1.00 0.00 H new ATOM 155 N ASP A 50 -0.958 0.332 -5.852 1.00 0.00 N ATOM 156 CA ASP A 50 -1.283 -0.897 -6.616 1.00 0.00 C ATOM 157 C ASP A 50 -1.686 -2.013 -5.651 1.00 0.00 C ATOM 158 O ASP A 50 -1.679 -3.178 -6.000 1.00 0.00 O ATOM 159 CB ASP A 50 -0.027 -1.332 -7.391 1.00 0.00 C ATOM 160 CG ASP A 50 -0.323 -2.623 -8.160 1.00 0.00 C ATOM 161 OD1 ASP A 50 -1.379 -2.660 -8.769 1.00 0.00 O ATOM 162 OD2 ASP A 50 0.523 -3.501 -8.091 1.00 0.00 O ATOM 0 H ASP A 50 -0.697 0.176 -4.878 1.00 0.00 H new ATOM 0 HA ASP A 50 -2.107 -0.701 -7.302 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.277 -0.546 -8.082 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.803 -1.489 -6.702 1.00 0.00 H new ATOM 167 N LYS A 51 -2.032 -1.628 -4.448 1.00 0.00 N ATOM 168 CA LYS A 51 -2.437 -2.640 -3.441 1.00 0.00 C ATOM 169 C LYS A 51 -3.678 -3.399 -3.884 1.00 0.00 C ATOM 170 O LYS A 51 -4.788 -2.953 -3.674 1.00 0.00 O ATOM 171 CB LYS A 51 -2.759 -1.915 -2.117 1.00 0.00 C ATOM 172 CG LYS A 51 -1.446 -1.415 -1.447 1.00 0.00 C ATOM 173 CD LYS A 51 -1.639 -1.326 0.089 1.00 0.00 C ATOM 174 CE LYS A 51 -1.382 -2.703 0.731 1.00 0.00 C ATOM 175 NZ LYS A 51 0.077 -2.921 0.936 1.00 0.00 N ATOM 0 H LYS A 51 -2.050 -0.660 -4.126 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.619 -3.350 -3.319 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.423 -1.072 -2.307 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.286 -2.590 -1.443 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.626 -2.095 -1.681 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.173 -0.438 -1.845 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -0.956 -0.587 0.508 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.651 -0.991 0.318 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.903 -2.768 1.686 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -1.787 -3.489 0.093 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.231 -3.854 1.369 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.566 -2.880 0.019 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.454 -2.182 1.563 1.00 0.00 H new ATOM 189 N ALA A 52 -3.472 -4.537 -4.489 1.00 0.00 N ATOM 190 CA ALA A 52 -4.636 -5.328 -4.944 1.00 0.00 C ATOM 191 C ALA A 52 -5.376 -5.887 -3.740 1.00 0.00 C ATOM 192 O ALA A 52 -4.792 -6.077 -2.692 1.00 0.00 O ATOM 193 CB ALA A 52 -4.128 -6.495 -5.805 1.00 0.00 C ATOM 0 H ALA A 52 -2.557 -4.944 -4.683 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.310 -4.695 -5.521 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.975 -7.089 -6.149 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.586 -6.103 -6.666 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.462 -7.122 -5.212 1.00 0.00 H new ATOM 199 N PHE A 53 -6.652 -6.140 -3.904 1.00 0.00 N ATOM 200 CA PHE A 53 -7.454 -6.694 -2.762 1.00 0.00 C ATOM 201 C PHE A 53 -8.336 -7.848 -3.225 1.00 0.00 C ATOM 202 O PHE A 53 -8.556 -8.035 -4.404 1.00 0.00 O ATOM 203 CB PHE A 53 -8.350 -5.560 -2.209 1.00 0.00 C ATOM 204 CG PHE A 53 -7.508 -4.654 -1.305 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.271 -4.998 0.017 1.00 0.00 C ATOM 206 CD2 PHE A 53 -6.960 -3.484 -1.802 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.500 -4.184 0.822 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.191 -2.674 -0.995 1.00 0.00 C ATOM 209 CZ PHE A 53 -5.962 -3.022 0.315 1.00 0.00 C ATOM 0 H PHE A 53 -7.171 -5.990 -4.769 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.777 -7.068 -1.994 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.775 -4.982 -3.030 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.185 -5.980 -1.648 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.692 -5.908 0.419 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.137 -3.204 -2.830 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -6.318 -4.459 1.851 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -5.767 -1.764 -1.393 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.361 -2.385 0.946 1.00 0.00 H new ATOM 219 N VAL A 54 -8.814 -8.610 -2.274 1.00 0.00 N ATOM 220 CA VAL A 54 -9.693 -9.774 -2.611 1.00 0.00 C ATOM 221 C VAL A 54 -10.896 -9.830 -1.667 1.00 0.00 C ATOM 222 O VAL A 54 -11.780 -10.647 -1.835 1.00 0.00 O ATOM 223 CB VAL A 54 -8.863 -11.057 -2.435 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.569 -12.221 -3.138 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.485 -10.850 -3.065 1.00 0.00 C ATOM 0 H VAL A 54 -8.634 -8.478 -1.279 1.00 0.00 H new ATOM 0 HA VAL A 54 -10.057 -9.674 -3.634 1.00 0.00 H new ATOM 0 HB VAL A 54 -8.756 -11.283 -1.374 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.982 -13.131 -3.014 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.557 -12.364 -2.701 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -9.671 -11.997 -4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -6.890 -11.755 -2.944 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -7.600 -10.630 -4.126 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -6.982 -10.017 -2.574 1.00 0.00 H new ATOM 235 N ARG A 55 -10.903 -8.948 -0.683 1.00 0.00 N ATOM 236 CA ARG A 55 -12.035 -8.915 0.301 1.00 0.00 C ATOM 237 C ARG A 55 -12.734 -7.573 0.269 1.00 0.00 C ATOM 238 O ARG A 55 -12.103 -6.547 0.104 1.00 0.00 O ATOM 239 CB ARG A 55 -11.461 -9.098 1.714 1.00 0.00 C ATOM 240 CG ARG A 55 -10.851 -10.498 1.837 1.00 0.00 C ATOM 241 CD ARG A 55 -10.593 -10.805 3.315 1.00 0.00 C ATOM 242 NE ARG A 55 -9.980 -12.160 3.430 1.00 0.00 N ATOM 243 CZ ARG A 55 -9.949 -12.752 4.593 1.00 0.00 C ATOM 244 NH1 ARG A 55 -9.029 -12.408 5.451 1.00 0.00 N ATOM 245 NH2 ARG A 55 -10.840 -13.668 4.858 1.00 0.00 N ATOM 0 H ARG A 55 -10.173 -8.253 -0.523 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.741 -9.705 0.044 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.703 -8.340 1.912 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.247 -8.965 2.458 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.526 -11.241 1.411 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -9.920 -10.553 1.274 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -9.930 -10.054 3.745 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.527 -10.765 3.876 1.00 0.00 H new ATOM 0 HE ARG A 55 -9.589 -12.620 2.608 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -8.349 -11.687 5.208 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -8.989 -12.860 6.365 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -11.545 -13.910 4.162 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -10.832 -14.141 5.761 1.00 0.00 H new ATOM 259 N ASN A 56 -14.022 -7.593 0.428 1.00 0.00 N ATOM 260 CA ASN A 56 -14.758 -6.317 0.409 1.00 0.00 C ATOM 261 C ASN A 56 -14.426 -5.525 1.658 1.00 0.00 C ATOM 262 O ASN A 56 -13.738 -6.011 2.526 1.00 0.00 O ATOM 263 CB ASN A 56 -16.267 -6.617 0.385 1.00 0.00 C ATOM 264 CG ASN A 56 -17.027 -5.349 -0.012 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.463 -4.414 -0.544 1.00 0.00 O ATOM 266 ND2 ASN A 56 -18.307 -5.276 0.230 1.00 0.00 N ATOM 0 H ASN A 56 -14.588 -8.430 0.569 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.477 -5.739 -0.472 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.479 -7.419 -0.322 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.597 -6.961 1.365 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.828 -4.437 -0.027 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.787 -6.057 0.676 1.00 0.00 H new ATOM 273 N HIS A 57 -14.933 -4.327 1.730 1.00 0.00 N ATOM 274 CA HIS A 57 -14.658 -3.472 2.919 1.00 0.00 C ATOM 275 C HIS A 57 -13.218 -2.977 2.891 1.00 0.00 C ATOM 276 O HIS A 57 -12.981 -1.793 2.896 1.00 0.00 O ATOM 277 CB HIS A 57 -14.902 -4.285 4.220 1.00 0.00 C ATOM 278 CG HIS A 57 -16.045 -5.280 4.000 1.00 0.00 C ATOM 279 ND1 HIS A 57 -15.958 -6.512 4.172 1.00 0.00 N ATOM 280 CD2 HIS A 57 -17.345 -5.056 3.591 1.00 0.00 C ATOM 281 CE1 HIS A 57 -17.053 -7.096 3.920 1.00 0.00 C ATOM 282 NE2 HIS A 57 -18.006 -6.245 3.538 1.00 0.00 N ATOM 0 H HIS A 57 -15.526 -3.902 1.017 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.329 -2.614 2.895 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -13.994 -4.817 4.504 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -15.147 -3.611 5.041 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.769 -4.092 3.352 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -17.199 -8.163 4.005 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -18.973 -6.435 3.276 1.00 0.00 H new ATOM 290 N ASP A 58 -12.272 -3.886 2.862 1.00 0.00 N ATOM 291 CA ASP A 58 -10.865 -3.439 2.832 1.00 0.00 C ATOM 292 C ASP A 58 -10.666 -2.476 1.673 1.00 0.00 C ATOM 293 O ASP A 58 -10.079 -1.430 1.825 1.00 0.00 O ATOM 294 CB ASP A 58 -9.962 -4.664 2.625 1.00 0.00 C ATOM 295 CG ASP A 58 -9.985 -5.528 3.888 1.00 0.00 C ATOM 296 OD1 ASP A 58 -9.897 -4.934 4.950 1.00 0.00 O ATOM 297 OD2 ASP A 58 -10.088 -6.732 3.719 1.00 0.00 O ATOM 0 H ASP A 58 -12.419 -4.895 2.858 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.615 -2.941 3.769 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.306 -5.243 1.768 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.943 -4.346 2.406 1.00 0.00 H new ATOM 302 N LEU A 59 -11.185 -2.858 0.537 1.00 0.00 N ATOM 303 CA LEU A 59 -11.059 -2.000 -0.674 1.00 0.00 C ATOM 304 C LEU A 59 -11.807 -0.696 -0.454 1.00 0.00 C ATOM 305 O LEU A 59 -11.361 0.355 -0.864 1.00 0.00 O ATOM 306 CB LEU A 59 -11.710 -2.805 -1.841 1.00 0.00 C ATOM 307 CG LEU A 59 -11.460 -2.179 -3.261 1.00 0.00 C ATOM 308 CD1 LEU A 59 -12.464 -1.046 -3.535 1.00 0.00 C ATOM 309 CD2 LEU A 59 -10.027 -1.638 -3.400 1.00 0.00 C ATOM 0 H LEU A 59 -11.693 -3.731 0.396 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.020 -1.756 -0.893 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.320 -3.823 -1.829 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -12.784 -2.873 -1.668 1.00 0.00 H new ATOM 0 HG LEU A 59 -11.598 -2.975 -3.993 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -12.276 -0.624 -4.522 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -13.479 -1.442 -3.497 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -12.349 -0.268 -2.780 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.893 -1.214 -4.395 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.855 -0.866 -2.650 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -9.315 -2.451 -3.254 1.00 0.00 H new ATOM 321 N ILE A 60 -12.927 -0.784 0.209 1.00 0.00 N ATOM 322 CA ILE A 60 -13.714 0.442 0.466 1.00 0.00 C ATOM 323 C ILE A 60 -12.961 1.374 1.400 1.00 0.00 C ATOM 324 O ILE A 60 -12.922 2.570 1.192 1.00 0.00 O ATOM 325 CB ILE A 60 -15.036 0.047 1.127 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.684 -1.094 0.345 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.983 1.268 1.106 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.091 -1.360 0.900 1.00 0.00 C ATOM 0 H ILE A 60 -13.324 -1.647 0.579 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.891 0.955 -0.479 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.851 -0.275 2.152 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -15.741 -0.838 -0.713 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.075 -1.994 0.422 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.931 1.002 1.574 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.526 2.092 1.654 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.161 1.573 0.075 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.554 -2.174 0.342 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.021 -1.635 1.952 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.698 -0.460 0.800 1.00 0.00 H new ATOM 340 N ARG A 61 -12.375 0.806 2.416 1.00 0.00 N ATOM 341 CA ARG A 61 -11.616 1.636 3.378 1.00 0.00 C ATOM 342 C ARG A 61 -10.248 1.974 2.816 1.00 0.00 C ATOM 343 O ARG A 61 -9.642 2.957 3.195 1.00 0.00 O ATOM 344 CB ARG A 61 -11.448 0.836 4.679 1.00 0.00 C ATOM 345 CG ARG A 61 -12.837 0.511 5.248 1.00 0.00 C ATOM 346 CD ARG A 61 -12.694 0.055 6.699 1.00 0.00 C ATOM 347 NE ARG A 61 -11.913 -1.213 6.732 1.00 0.00 N ATOM 348 CZ ARG A 61 -11.760 -1.843 7.864 1.00 0.00 C ATOM 349 NH1 ARG A 61 -11.701 -1.151 8.970 1.00 0.00 N ATOM 350 NH2 ARG A 61 -11.673 -3.145 7.853 1.00 0.00 N ATOM 0 H ARG A 61 -12.391 -0.194 2.618 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.155 2.565 3.566 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -10.895 -0.084 4.487 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.870 1.411 5.402 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -13.480 1.389 5.192 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -13.312 -0.270 4.654 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -12.191 0.823 7.287 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -13.677 -0.096 7.145 1.00 0.00 H new ATOM 0 HE ARG A 61 -11.501 -1.586 5.876 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.774 -0.134 8.940 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -11.582 -1.627 9.864 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -11.725 -3.652 6.970 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -11.553 -3.656 8.728 1.00 0.00 H new ATOM 364 N HIS A 62 -9.776 1.145 1.912 1.00 0.00 N ATOM 365 CA HIS A 62 -8.443 1.402 1.308 1.00 0.00 C ATOM 366 C HIS A 62 -8.573 2.388 0.135 1.00 0.00 C ATOM 367 O HIS A 62 -7.660 3.137 -0.152 1.00 0.00 O ATOM 368 CB HIS A 62 -7.856 0.053 0.796 1.00 0.00 C ATOM 369 CG HIS A 62 -6.720 0.330 -0.185 1.00 0.00 C ATOM 370 ND1 HIS A 62 -6.793 0.802 -1.472 1.00 0.00 N flip ATOM 371 CD2 HIS A 62 -5.501 0.271 0.089 1.00 0.00 C flip ATOM 372 CE1 HIS A 62 -5.528 1.042 -1.925 1.00 0.00 C flip ATOM 373 NE2 HIS A 62 -4.791 0.672 -0.881 1.00 0.00 N flip ATOM 0 H HIS A 62 -10.257 0.311 1.574 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.781 1.837 2.057 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.489 -0.538 1.635 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.636 -0.533 0.310 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.104 -0.077 1.031 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.209 1.431 -2.881 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -3.772 0.707 -0.863 1.00 0.00 H new ATOM 381 N LYS A 63 -9.712 2.367 -0.521 1.00 0.00 N ATOM 382 CA LYS A 63 -9.922 3.289 -1.669 1.00 0.00 C ATOM 383 C LYS A 63 -10.374 4.665 -1.195 1.00 0.00 C ATOM 384 O LYS A 63 -9.740 5.661 -1.483 1.00 0.00 O ATOM 385 CB LYS A 63 -11.015 2.687 -2.573 1.00 0.00 C ATOM 386 CG LYS A 63 -11.091 3.469 -3.909 1.00 0.00 C ATOM 387 CD LYS A 63 -10.080 2.888 -4.911 1.00 0.00 C ATOM 388 CE LYS A 63 -10.114 3.721 -6.194 1.00 0.00 C ATOM 389 NZ LYS A 63 -9.330 3.053 -7.269 1.00 0.00 N ATOM 0 H LYS A 63 -10.497 1.752 -0.307 1.00 0.00 H new ATOM 0 HA LYS A 63 -8.982 3.406 -2.208 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -10.798 1.637 -2.769 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -11.979 2.724 -2.065 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.099 3.409 -4.319 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.880 4.524 -3.736 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -9.078 2.897 -4.483 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.323 1.848 -5.131 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -11.145 3.857 -6.519 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -9.706 4.713 -6.001 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -9.683 3.360 -8.198 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -8.326 3.310 -7.178 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -9.432 2.022 -7.183 1.00 0.00 H new ATOM 403 N LYS A 64 -11.461 4.699 -0.477 1.00 0.00 N ATOM 404 CA LYS A 64 -11.963 6.006 0.020 1.00 0.00 C ATOM 405 C LYS A 64 -10.848 6.789 0.710 1.00 0.00 C ATOM 406 O LYS A 64 -11.006 7.953 1.023 1.00 0.00 O ATOM 407 CB LYS A 64 -13.087 5.735 1.035 1.00 0.00 C ATOM 408 CG LYS A 64 -14.315 5.196 0.295 1.00 0.00 C ATOM 409 CD LYS A 64 -15.515 5.188 1.245 1.00 0.00 C ATOM 410 CE LYS A 64 -16.756 4.714 0.485 1.00 0.00 C ATOM 411 NZ LYS A 64 -17.081 5.655 -0.624 1.00 0.00 N ATOM 0 H LYS A 64 -12.018 3.886 -0.215 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.328 6.594 -0.822 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.753 5.015 1.782 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.342 6.652 1.567 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.530 5.815 -0.576 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -14.120 4.188 -0.071 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -15.319 4.530 2.092 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -15.681 6.187 1.649 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -16.584 3.715 0.084 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -17.602 4.642 1.168 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -18.069 5.517 -0.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.950 6.634 -0.298 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.451 5.471 -1.431 1.00 0.00 H new