USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=6 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 175:sc= -0.433 USER MOD Set 1.2: A 49 CYS SG : rot 85:sc= -2.46 USER MOD Set 1.3: A 62 HIS : no HE2:sc= -5.81! C(o=-8.7!,f=-12!) USER MOD Set 2.1: A 42 TYR OH : rot 180:sc= -0.312 USER MOD Set 2.2: A 56 ASN : amide:sc= 0.44 K(o=0.13,f=0.79) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -2.44 X(o=-2.4,f=-2.4!) USER MOD Single : A 51 LYS NZ :NH3+ -165:sc= -0.0016 (180deg=-0.0928) USER MOD Single : A 57 HIS : no HD1:sc= -0.599 X(o=-0.6,f=-0.48) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.030 -7.373 -6.528 1.00 0.00 N ATOM 54 CA TYR A 42 -11.030 -5.943 -6.078 1.00 0.00 C ATOM 55 C TYR A 42 -9.648 -5.325 -6.195 1.00 0.00 C ATOM 56 O TYR A 42 -8.977 -5.104 -5.213 1.00 0.00 O ATOM 57 CB TYR A 42 -11.476 -5.870 -4.580 1.00 0.00 C ATOM 58 CG TYR A 42 -13.026 -5.866 -4.440 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.839 -5.016 -5.199 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.623 -6.644 -3.472 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.189 -4.957 -4.975 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.982 -6.576 -3.255 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.774 -5.735 -4.004 1.00 0.00 C ATOM 64 OH TYR A 42 -17.134 -5.673 -3.780 1.00 0.00 O ATOM 0 HA TYR A 42 -11.719 -5.392 -6.718 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -11.064 -6.720 -4.036 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.067 -4.969 -4.122 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.397 -4.401 -5.969 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -13.020 -7.314 -2.877 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.800 -4.292 -5.567 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -15.431 -7.190 -2.488 1.00 0.00 H new ATOM 0 HH TYR A 42 -17.375 -6.290 -3.058 1.00 0.00 H new ATOM 74 N SER A 43 -9.257 -5.053 -7.393 1.00 0.00 N ATOM 75 CA SER A 43 -7.911 -4.437 -7.623 1.00 0.00 C ATOM 76 C SER A 43 -8.044 -2.977 -8.051 1.00 0.00 C ATOM 77 O SER A 43 -8.044 -2.674 -9.227 1.00 0.00 O ATOM 78 CB SER A 43 -7.231 -5.201 -8.752 1.00 0.00 C ATOM 79 OG SER A 43 -6.896 -6.455 -8.176 1.00 0.00 O ATOM 0 H SER A 43 -9.804 -5.226 -8.236 1.00 0.00 H new ATOM 0 HA SER A 43 -7.336 -4.483 -6.698 1.00 0.00 H new ATOM 0 HB2 SER A 43 -7.896 -5.321 -9.608 1.00 0.00 H new ATOM 0 HB3 SER A 43 -6.344 -4.677 -9.109 1.00 0.00 H new ATOM 0 HG SER A 43 -6.450 -7.014 -8.846 1.00 0.00 H new ATOM 85 N CYS A 44 -8.158 -2.091 -7.089 1.00 0.00 N ATOM 86 CA CYS A 44 -8.290 -0.652 -7.439 1.00 0.00 C ATOM 87 C CYS A 44 -7.262 -0.262 -8.497 1.00 0.00 C ATOM 88 O CYS A 44 -6.347 -1.010 -8.779 1.00 0.00 O ATOM 89 CB CYS A 44 -8.033 0.173 -6.177 1.00 0.00 C ATOM 90 SG CYS A 44 -8.270 1.946 -6.294 1.00 0.00 S ATOM 0 H CYS A 44 -8.165 -2.304 -6.091 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.289 -0.466 -7.833 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.685 -0.204 -5.389 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.007 -0.010 -5.857 1.00 0.00 H new ATOM 0 HG CYS A 44 -8.120 2.482 -5.119 1.00 0.00 H new ATOM 95 N ASP A 45 -7.430 0.905 -9.070 1.00 0.00 N ATOM 96 CA ASP A 45 -6.457 1.355 -10.125 1.00 0.00 C ATOM 97 C ASP A 45 -6.235 2.875 -10.107 1.00 0.00 C ATOM 98 O ASP A 45 -6.543 3.557 -11.064 1.00 0.00 O ATOM 99 CB ASP A 45 -7.029 0.966 -11.496 1.00 0.00 C ATOM 100 CG ASP A 45 -5.923 1.056 -12.550 1.00 0.00 C ATOM 101 OD1 ASP A 45 -5.154 0.112 -12.608 1.00 0.00 O ATOM 102 OD2 ASP A 45 -5.911 2.065 -13.237 1.00 0.00 O ATOM 0 H ASP A 45 -8.184 1.559 -8.860 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.498 0.876 -9.928 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.432 -0.046 -11.461 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -7.853 1.628 -11.760 1.00 0.00 H new ATOM 107 N HIS A 46 -5.701 3.374 -9.009 1.00 0.00 N ATOM 108 CA HIS A 46 -5.438 4.852 -8.889 1.00 0.00 C ATOM 109 C HIS A 46 -3.894 5.110 -8.837 1.00 0.00 C ATOM 110 O HIS A 46 -3.175 4.331 -8.266 1.00 0.00 O ATOM 111 CB HIS A 46 -6.087 5.281 -7.559 1.00 0.00 C ATOM 112 CG HIS A 46 -5.654 6.686 -7.160 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.265 7.731 -7.453 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.584 7.085 -6.395 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.704 8.752 -6.957 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.612 8.439 -6.260 1.00 0.00 N ATOM 0 H HIS A 46 -5.437 2.823 -8.193 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.842 5.409 -9.734 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.172 5.246 -7.653 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.812 4.577 -6.774 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.840 6.429 -5.969 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.069 9.761 -7.084 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.968 9.051 -5.759 1.00 0.00 H new ATOM 124 N PRO A 47 -3.403 6.205 -9.443 1.00 0.00 N ATOM 125 CA PRO A 47 -1.956 6.491 -9.421 1.00 0.00 C ATOM 126 C PRO A 47 -1.367 6.294 -8.012 1.00 0.00 C ATOM 127 O PRO A 47 -1.855 6.854 -7.055 1.00 0.00 O ATOM 128 CB PRO A 47 -1.840 7.975 -9.882 1.00 0.00 C ATOM 129 CG PRO A 47 -3.255 8.395 -10.428 1.00 0.00 C ATOM 130 CD PRO A 47 -4.226 7.215 -10.138 1.00 0.00 C ATOM 0 HA PRO A 47 -1.395 5.816 -10.068 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.541 8.615 -9.052 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.080 8.081 -10.656 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -3.601 9.307 -9.941 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -3.209 8.602 -11.497 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -5.063 7.536 -9.518 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.647 6.814 -11.060 1.00 0.00 H new ATOM 138 N GLY A 48 -0.313 5.511 -7.918 1.00 0.00 N ATOM 139 CA GLY A 48 0.302 5.276 -6.572 1.00 0.00 C ATOM 140 C GLY A 48 -0.765 4.669 -5.671 1.00 0.00 C ATOM 141 O GLY A 48 -1.241 5.302 -4.751 1.00 0.00 O ATOM 0 H GLY A 48 0.138 5.035 -8.699 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.158 4.606 -6.655 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.669 6.212 -6.151 1.00 0.00 H new ATOM 145 N CYS A 49 -1.117 3.435 -5.962 1.00 0.00 N ATOM 146 CA CYS A 49 -2.161 2.734 -5.156 1.00 0.00 C ATOM 147 C CYS A 49 -1.719 1.345 -4.642 1.00 0.00 C ATOM 148 O CYS A 49 -1.016 0.618 -5.316 1.00 0.00 O ATOM 149 CB CYS A 49 -3.334 2.566 -6.127 1.00 0.00 C ATOM 150 SG CYS A 49 -4.544 1.302 -5.810 1.00 0.00 S ATOM 0 H CYS A 49 -0.722 2.886 -6.726 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.395 3.309 -4.260 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.860 3.520 -6.175 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.917 2.381 -7.117 1.00 0.00 H new ATOM 0 HG CYS A 49 -5.444 1.758 -4.990 1.00 0.00 H new ATOM 155 N ASP A 50 -2.163 1.019 -3.431 1.00 0.00 N ATOM 156 CA ASP A 50 -1.808 -0.306 -2.813 1.00 0.00 C ATOM 157 C ASP A 50 -2.862 -1.359 -3.189 1.00 0.00 C ATOM 158 O ASP A 50 -3.163 -2.255 -2.427 1.00 0.00 O ATOM 159 CB ASP A 50 -1.796 -0.142 -1.284 1.00 0.00 C ATOM 160 CG ASP A 50 -0.712 0.862 -0.891 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.435 0.560 -1.178 1.00 0.00 O ATOM 162 OD2 ASP A 50 -1.091 1.873 -0.325 1.00 0.00 O ATOM 0 H ASP A 50 -2.753 1.617 -2.853 1.00 0.00 H new ATOM 0 HA ASP A 50 -0.832 -0.629 -3.175 1.00 0.00 H new ATOM 0 HB2 ASP A 50 -2.770 0.202 -0.936 1.00 0.00 H new ATOM 0 HB3 ASP A 50 -1.608 -1.103 -0.805 1.00 0.00 H new ATOM 167 N LYS A 51 -3.409 -1.169 -4.366 1.00 0.00 N ATOM 168 CA LYS A 51 -4.460 -2.079 -4.928 1.00 0.00 C ATOM 169 C LYS A 51 -4.244 -3.563 -4.605 1.00 0.00 C ATOM 170 O LYS A 51 -3.287 -3.952 -3.970 1.00 0.00 O ATOM 171 CB LYS A 51 -4.442 -1.900 -6.478 1.00 0.00 C ATOM 172 CG LYS A 51 -3.027 -1.484 -6.946 1.00 0.00 C ATOM 173 CD LYS A 51 -1.966 -2.419 -6.335 1.00 0.00 C ATOM 174 CE LYS A 51 -0.689 -2.337 -7.158 1.00 0.00 C ATOM 175 NZ LYS A 51 -0.821 -3.123 -8.416 1.00 0.00 N ATOM 0 H LYS A 51 -3.162 -0.394 -4.981 1.00 0.00 H new ATOM 0 HA LYS A 51 -5.412 -1.805 -4.473 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -4.736 -2.831 -6.963 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.169 -1.143 -6.773 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -2.971 -1.521 -8.034 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -2.827 -0.454 -6.651 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -1.765 -2.134 -5.302 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.335 -3.444 -6.317 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -0.470 -1.296 -7.395 1.00 0.00 H new ATOM 0 HE3 LYS A 51 0.151 -2.714 -6.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 0.120 -3.268 -8.835 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -1.252 -4.046 -8.205 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -1.423 -2.605 -9.087 1.00 0.00 H new ATOM 189 N ALA A 52 -5.180 -4.352 -5.103 1.00 0.00 N ATOM 190 CA ALA A 52 -5.158 -5.844 -4.903 1.00 0.00 C ATOM 191 C ALA A 52 -5.887 -6.205 -3.618 1.00 0.00 C ATOM 192 O ALA A 52 -5.443 -5.866 -2.541 1.00 0.00 O ATOM 193 CB ALA A 52 -3.695 -6.350 -4.836 1.00 0.00 C ATOM 0 H ALA A 52 -5.972 -4.015 -5.650 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.660 -6.320 -5.745 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.690 -7.430 -4.691 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.183 -6.106 -5.767 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.182 -5.870 -4.003 1.00 0.00 H new ATOM 199 N PHE A 53 -6.998 -6.899 -3.750 1.00 0.00 N ATOM 200 CA PHE A 53 -7.762 -7.282 -2.529 1.00 0.00 C ATOM 201 C PHE A 53 -8.650 -8.493 -2.751 1.00 0.00 C ATOM 202 O PHE A 53 -9.148 -8.721 -3.835 1.00 0.00 O ATOM 203 CB PHE A 53 -8.663 -6.095 -2.172 1.00 0.00 C ATOM 204 CG PHE A 53 -7.781 -4.925 -1.725 1.00 0.00 C ATOM 205 CD1 PHE A 53 -6.974 -5.034 -0.604 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.727 -3.764 -2.481 1.00 0.00 C ATOM 207 CE1 PHE A 53 -6.125 -4.002 -0.256 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.881 -2.742 -2.129 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.079 -2.858 -1.023 1.00 0.00 C ATOM 0 H PHE A 53 -7.397 -7.209 -4.636 1.00 0.00 H new ATOM 0 HA PHE A 53 -7.052 -7.533 -1.741 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.266 -5.806 -3.033 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.355 -6.372 -1.377 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.009 -5.929 -0.000 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.355 -3.663 -3.354 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -5.497 -4.091 0.618 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.847 -1.843 -2.726 1.00 0.00 H new ATOM 0 HZ PHE A 53 -5.411 -2.053 -0.753 1.00 0.00 H new ATOM 219 N VAL A 54 -8.831 -9.252 -1.696 1.00 0.00 N ATOM 220 CA VAL A 54 -9.684 -10.471 -1.776 1.00 0.00 C ATOM 221 C VAL A 54 -11.020 -10.181 -1.118 1.00 0.00 C ATOM 222 O VAL A 54 -12.066 -10.554 -1.612 1.00 0.00 O ATOM 223 CB VAL A 54 -8.972 -11.612 -1.017 1.00 0.00 C ATOM 224 CG1 VAL A 54 -8.977 -11.334 0.492 1.00 0.00 C ATOM 225 CG2 VAL A 54 -9.702 -12.929 -1.288 1.00 0.00 C ATOM 0 H VAL A 54 -8.420 -9.075 -0.779 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.846 -10.758 -2.815 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.940 -11.677 -1.362 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.472 -12.147 1.013 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.457 -10.397 0.691 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.006 -11.261 0.845 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -9.203 -13.738 -0.754 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -10.734 -12.850 -0.945 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.690 -13.138 -2.358 1.00 0.00 H new ATOM 235 N ARG A 55 -10.946 -9.512 0.000 1.00 0.00 N ATOM 236 CA ARG A 55 -12.186 -9.161 0.744 1.00 0.00 C ATOM 237 C ARG A 55 -12.759 -7.856 0.187 1.00 0.00 C ATOM 238 O ARG A 55 -12.176 -7.247 -0.686 1.00 0.00 O ATOM 239 CB ARG A 55 -11.818 -8.971 2.250 1.00 0.00 C ATOM 240 CG ARG A 55 -12.047 -10.291 3.006 1.00 0.00 C ATOM 241 CD ARG A 55 -11.284 -10.259 4.334 1.00 0.00 C ATOM 242 NE ARG A 55 -11.649 -11.463 5.133 1.00 0.00 N ATOM 243 CZ ARG A 55 -11.182 -12.631 4.783 1.00 0.00 C ATOM 244 NH1 ARG A 55 -9.931 -12.908 5.027 1.00 0.00 N ATOM 245 NH2 ARG A 55 -11.983 -13.482 4.201 1.00 0.00 N ATOM 0 H ARG A 55 -10.078 -9.193 0.430 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.929 -9.951 0.637 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.777 -8.662 2.345 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.427 -8.179 2.687 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -13.111 -10.437 3.190 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.709 -11.132 2.401 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.210 -10.241 4.151 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.529 -9.352 4.887 1.00 0.00 H new ATOM 0 HE ARG A 55 -12.258 -11.375 5.946 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -9.335 -12.217 5.484 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -9.548 -13.815 4.761 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -12.956 -13.230 4.027 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -11.636 -14.399 3.920 1.00 0.00 H new ATOM 259 N ASN A 56 -13.887 -7.448 0.705 1.00 0.00 N ATOM 260 CA ASN A 56 -14.511 -6.184 0.212 1.00 0.00 C ATOM 261 C ASN A 56 -14.058 -4.981 1.025 1.00 0.00 C ATOM 262 O ASN A 56 -13.355 -4.128 0.520 1.00 0.00 O ATOM 263 CB ASN A 56 -16.035 -6.325 0.341 1.00 0.00 C ATOM 264 CG ASN A 56 -16.713 -5.066 -0.205 1.00 0.00 C ATOM 265 OD1 ASN A 56 -17.574 -4.488 0.429 1.00 0.00 O ATOM 266 ND2 ASN A 56 -16.357 -4.611 -1.375 1.00 0.00 N ATOM 0 H ASN A 56 -14.401 -7.930 1.443 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.209 -6.023 -0.823 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.377 -7.202 -0.208 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.310 -6.475 1.385 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -16.801 -3.774 -1.753 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -15.635 -5.092 -1.911 1.00 0.00 H new ATOM 273 N HIS A 57 -14.467 -4.937 2.273 1.00 0.00 N ATOM 274 CA HIS A 57 -14.077 -3.791 3.159 1.00 0.00 C ATOM 275 C HIS A 57 -12.670 -3.278 2.850 1.00 0.00 C ATOM 276 O HIS A 57 -12.382 -2.111 3.032 1.00 0.00 O ATOM 277 CB HIS A 57 -14.118 -4.276 4.622 1.00 0.00 C ATOM 278 CG HIS A 57 -15.315 -5.210 4.815 1.00 0.00 C ATOM 279 ND1 HIS A 57 -15.257 -6.349 5.326 1.00 0.00 N ATOM 280 CD2 HIS A 57 -16.644 -5.019 4.490 1.00 0.00 C ATOM 281 CE1 HIS A 57 -16.397 -6.901 5.363 1.00 0.00 C ATOM 282 NE2 HIS A 57 -17.354 -6.126 4.849 1.00 0.00 N ATOM 0 H HIS A 57 -15.053 -5.644 2.716 1.00 0.00 H new ATOM 0 HA HIS A 57 -14.775 -2.972 2.987 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -13.193 -4.796 4.870 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.195 -3.424 5.297 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.055 -4.134 4.026 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -16.574 -7.888 5.765 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -18.352 -6.312 4.751 1.00 0.00 H new ATOM 290 N ASP A 58 -11.822 -4.152 2.391 1.00 0.00 N ATOM 291 CA ASP A 58 -10.445 -3.715 2.071 1.00 0.00 C ATOM 292 C ASP A 58 -10.474 -2.604 1.034 1.00 0.00 C ATOM 293 O ASP A 58 -9.905 -1.556 1.235 1.00 0.00 O ATOM 294 CB ASP A 58 -9.668 -4.911 1.495 1.00 0.00 C ATOM 295 CG ASP A 58 -9.797 -6.109 2.441 1.00 0.00 C ATOM 296 OD1 ASP A 58 -10.606 -6.003 3.346 1.00 0.00 O ATOM 297 OD2 ASP A 58 -9.075 -7.063 2.203 1.00 0.00 O ATOM 0 H ASP A 58 -12.022 -5.138 2.226 1.00 0.00 H new ATOM 0 HA ASP A 58 -9.965 -3.346 2.978 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.056 -5.169 0.509 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.618 -4.648 1.366 1.00 0.00 H new ATOM 302 N LEU A 59 -11.147 -2.856 -0.059 1.00 0.00 N ATOM 303 CA LEU A 59 -11.229 -1.825 -1.128 1.00 0.00 C ATOM 304 C LEU A 59 -11.889 -0.556 -0.591 1.00 0.00 C ATOM 305 O LEU A 59 -11.633 0.526 -1.067 1.00 0.00 O ATOM 306 CB LEU A 59 -12.071 -2.419 -2.285 1.00 0.00 C ATOM 307 CG LEU A 59 -12.224 -1.412 -3.457 1.00 0.00 C ATOM 308 CD1 LEU A 59 -10.869 -0.750 -3.798 1.00 0.00 C ATOM 309 CD2 LEU A 59 -12.706 -2.164 -4.689 1.00 0.00 C ATOM 0 H LEU A 59 -11.640 -3.727 -0.254 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.232 -1.559 -1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -11.598 -3.332 -2.648 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.057 -2.697 -1.913 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.934 -0.641 -3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -11.004 -0.049 -4.622 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -10.495 -0.216 -2.925 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.152 -1.518 -4.088 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -12.818 -1.467 -5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -11.979 -2.932 -4.954 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -13.667 -2.632 -4.477 1.00 0.00 H new ATOM 321 N ILE A 60 -12.724 -0.704 0.405 1.00 0.00 N ATOM 322 CA ILE A 60 -13.389 0.501 0.962 1.00 0.00 C ATOM 323 C ILE A 60 -12.391 1.304 1.788 1.00 0.00 C ATOM 324 O ILE A 60 -12.296 2.508 1.653 1.00 0.00 O ATOM 325 CB ILE A 60 -14.572 0.060 1.856 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.745 -0.389 0.980 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.047 1.265 2.708 1.00 0.00 C ATOM 328 CD1 ILE A 60 -15.338 -1.612 0.154 1.00 0.00 C ATOM 0 H ILE A 60 -12.968 -1.591 0.847 1.00 0.00 H new ATOM 0 HA ILE A 60 -13.759 1.124 0.148 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.244 -0.759 2.496 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.605 -0.630 1.604 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -16.049 0.423 0.319 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -15.881 0.958 3.339 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -14.226 1.613 3.335 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -15.368 2.072 2.050 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -16.176 -1.927 -0.467 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -14.491 -1.356 -0.482 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -15.056 -2.425 0.823 1.00 0.00 H new ATOM 340 N ARG A 61 -11.667 0.624 2.628 1.00 0.00 N ATOM 341 CA ARG A 61 -10.675 1.334 3.466 1.00 0.00 C ATOM 342 C ARG A 61 -9.469 1.729 2.627 1.00 0.00 C ATOM 343 O ARG A 61 -8.772 2.674 2.939 1.00 0.00 O ATOM 344 CB ARG A 61 -10.217 0.392 4.594 1.00 0.00 C ATOM 345 CG ARG A 61 -9.290 1.162 5.556 1.00 0.00 C ATOM 346 CD ARG A 61 -9.247 0.439 6.909 1.00 0.00 C ATOM 347 NE ARG A 61 -10.601 0.494 7.530 1.00 0.00 N ATOM 348 CZ ARG A 61 -11.145 1.653 7.784 1.00 0.00 C ATOM 349 NH1 ARG A 61 -10.487 2.512 8.514 1.00 0.00 N ATOM 350 NH2 ARG A 61 -12.329 1.914 7.300 1.00 0.00 N ATOM 0 H ARG A 61 -11.720 -0.385 2.768 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.129 2.233 3.882 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.081 0.006 5.135 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -9.693 -0.467 4.176 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.287 1.230 5.135 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -9.650 2.182 5.688 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -8.937 -0.597 6.773 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.513 0.908 7.564 1.00 0.00 H new ATOM 0 HE ARG A 61 -11.099 -0.368 7.755 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.564 2.273 8.875 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -10.896 3.423 8.723 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -12.813 1.217 6.734 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -12.770 2.814 7.488 1.00 0.00 H new ATOM 364 N HIS A 62 -9.243 0.992 1.567 1.00 0.00 N ATOM 365 CA HIS A 62 -8.091 1.304 0.688 1.00 0.00 C ATOM 366 C HIS A 62 -8.437 2.492 -0.226 1.00 0.00 C ATOM 367 O HIS A 62 -7.633 3.380 -0.417 1.00 0.00 O ATOM 368 CB HIS A 62 -7.764 0.031 -0.161 1.00 0.00 C ATOM 369 CG HIS A 62 -7.027 0.413 -1.456 1.00 0.00 C ATOM 370 ND1 HIS A 62 -5.819 0.172 -1.699 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.477 1.145 -2.534 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.461 0.687 -2.801 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.455 1.337 -3.385 1.00 0.00 N ATOM 0 H HIS A 62 -9.808 0.193 1.279 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.221 1.580 1.284 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.150 -0.654 0.424 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -8.686 -0.496 -0.404 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.205 -0.368 -1.089 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.486 1.505 -2.672 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.466 0.605 -3.213 1.00 0.00 H new ATOM 381 N LYS A 63 -9.631 2.482 -0.775 1.00 0.00 N ATOM 382 CA LYS A 63 -10.030 3.598 -1.670 1.00 0.00 C ATOM 383 C LYS A 63 -10.172 4.903 -0.891 1.00 0.00 C ATOM 384 O LYS A 63 -9.722 5.941 -1.334 1.00 0.00 O ATOM 385 CB LYS A 63 -11.386 3.248 -2.304 1.00 0.00 C ATOM 386 CG LYS A 63 -11.652 4.190 -3.480 1.00 0.00 C ATOM 387 CD LYS A 63 -13.127 4.088 -3.882 1.00 0.00 C ATOM 388 CE LYS A 63 -13.405 5.057 -5.032 1.00 0.00 C ATOM 389 NZ LYS A 63 -14.871 5.168 -5.278 1.00 0.00 N ATOM 0 H LYS A 63 -10.333 1.755 -0.640 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.262 3.733 -2.432 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.385 2.213 -2.645 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.181 3.338 -1.564 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -11.408 5.216 -3.203 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.014 3.928 -4.324 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -13.364 3.068 -4.185 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.765 4.323 -3.030 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -12.995 6.039 -4.795 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -12.904 4.711 -5.936 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -15.042 5.830 -6.062 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -15.253 4.233 -5.524 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -15.341 5.519 -4.420 1.00 0.00 H new ATOM 403 N LYS A 64 -10.796 4.830 0.253 1.00 0.00 N ATOM 404 CA LYS A 64 -10.972 6.063 1.064 1.00 0.00 C ATOM 405 C LYS A 64 -9.638 6.774 1.272 1.00 0.00 C ATOM 406 O LYS A 64 -9.601 7.949 1.577 1.00 0.00 O ATOM 407 CB LYS A 64 -11.540 5.664 2.444 1.00 0.00 C ATOM 408 CG LYS A 64 -13.009 5.195 2.292 1.00 0.00 C ATOM 409 CD LYS A 64 -13.956 6.404 2.366 1.00 0.00 C ATOM 410 CE LYS A 64 -15.372 5.954 2.000 1.00 0.00 C ATOM 411 NZ LYS A 64 -16.327 7.091 2.107 1.00 0.00 N ATOM 0 H LYS A 64 -11.187 3.979 0.656 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.649 6.737 0.539 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -10.937 4.867 2.879 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -11.488 6.511 3.128 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -13.138 4.679 1.341 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.255 4.481 3.078 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.944 6.830 3.369 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -13.622 7.186 1.684 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -15.382 5.558 0.985 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -15.685 5.146 2.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -17.282 6.767 1.855 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.330 7.451 3.083 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.037 7.850 1.458 1.00 0.00 H new