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 -91:sc= -0.0304 USER MOD Set 1.2: A 49 CYS SG : rot -126:sc= 0.668 USER MOD Set 1.3: A 62 HIS :FLIP no HD1:sc= -1.33 F(o=-2!,f=-0.7) USER MOD Single : A 42 TYR OH : rot 180:sc= 0 USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 HIS : no HD1:sc= -3.23 X(o=-3.2,f=-3.4!) USER MOD Single : A 51 LYS NZ :NH3+ -160:sc=-0.000604 (180deg=-0.393) USER MOD Single : A 56 ASN :FLIP amide:sc= -0.492 F(o=-3.2!,f=-0.49) USER MOD Single : A 57 HIS :FLIP no HE2:sc= -2.43! C(o=-4.6!,f=-2.4!) USER MOD Single : A 63 LYS NZ :NH3+ 145:sc= -0.0318 (180deg=-0.369) USER MOD Single : A 64 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -10.120 -7.360 -6.992 1.00 0.00 N ATOM 54 CA TYR A 42 -10.349 -5.902 -6.896 1.00 0.00 C ATOM 55 C TYR A 42 -9.047 -5.167 -6.698 1.00 0.00 C ATOM 56 O TYR A 42 -8.600 -4.975 -5.588 1.00 0.00 O ATOM 57 CB TYR A 42 -11.239 -5.619 -5.678 1.00 0.00 C ATOM 58 CG TYR A 42 -12.463 -6.538 -5.671 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.073 -6.953 -6.848 1.00 0.00 C ATOM 60 CD2 TYR A 42 -12.999 -6.938 -4.473 1.00 0.00 C ATOM 61 CE1 TYR A 42 -14.185 -7.743 -6.812 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.114 -7.731 -4.438 1.00 0.00 C ATOM 63 CZ TYR A 42 -14.723 -8.140 -5.607 1.00 0.00 C ATOM 64 OH TYR A 42 -15.868 -8.911 -5.570 1.00 0.00 O ATOM 0 HA TYR A 42 -10.820 -5.565 -7.819 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.666 -5.763 -4.762 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.561 -4.578 -5.692 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -12.664 -6.648 -7.800 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.537 -6.624 -3.549 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -14.647 -8.060 -7.735 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.521 -8.040 -3.486 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.106 -9.099 -4.638 1.00 0.00 H new ATOM 74 N SER A 43 -8.455 -4.770 -7.778 1.00 0.00 N ATOM 75 CA SER A 43 -7.174 -4.036 -7.688 1.00 0.00 C ATOM 76 C SER A 43 -7.420 -2.557 -7.831 1.00 0.00 C ATOM 77 O SER A 43 -7.394 -2.027 -8.924 1.00 0.00 O ATOM 78 CB SER A 43 -6.294 -4.478 -8.836 1.00 0.00 C ATOM 79 OG SER A 43 -6.248 -5.892 -8.719 1.00 0.00 O ATOM 0 H SER A 43 -8.804 -4.922 -8.724 1.00 0.00 H new ATOM 0 HA SER A 43 -6.703 -4.239 -6.726 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.709 -4.172 -9.796 1.00 0.00 H new ATOM 0 HB3 SER A 43 -5.298 -4.040 -8.765 1.00 0.00 H new ATOM 0 HG SER A 43 -5.692 -6.262 -9.436 1.00 0.00 H new ATOM 85 N CYS A 44 -7.657 -1.904 -6.737 1.00 0.00 N ATOM 86 CA CYS A 44 -7.907 -0.449 -6.818 1.00 0.00 C ATOM 87 C CYS A 44 -6.824 0.225 -7.662 1.00 0.00 C ATOM 88 O CYS A 44 -5.729 0.463 -7.196 1.00 0.00 O ATOM 89 CB CYS A 44 -7.872 0.132 -5.408 1.00 0.00 C ATOM 90 SG CYS A 44 -7.568 1.892 -5.270 1.00 0.00 S ATOM 0 H CYS A 44 -7.688 -2.309 -5.801 1.00 0.00 H new ATOM 0 HA CYS A 44 -8.879 -0.274 -7.279 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.825 -0.088 -4.926 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.101 -0.392 -4.843 1.00 0.00 H new ATOM 0 HG CYS A 44 -6.290 2.105 -5.164 1.00 0.00 H new ATOM 95 N ASP A 45 -7.157 0.519 -8.893 1.00 0.00 N ATOM 96 CA ASP A 45 -6.166 1.174 -9.793 1.00 0.00 C ATOM 97 C ASP A 45 -6.160 2.689 -9.624 1.00 0.00 C ATOM 98 O ASP A 45 -6.362 3.419 -10.574 1.00 0.00 O ATOM 99 CB ASP A 45 -6.550 0.843 -11.246 1.00 0.00 C ATOM 100 CG ASP A 45 -6.944 -0.633 -11.341 1.00 0.00 C ATOM 101 OD1 ASP A 45 -6.049 -1.444 -11.170 1.00 0.00 O ATOM 102 OD2 ASP A 45 -8.118 -0.865 -11.577 1.00 0.00 O ATOM 0 H ASP A 45 -8.069 0.334 -9.311 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.172 0.804 -9.543 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -7.378 1.474 -11.568 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -5.713 1.051 -11.912 1.00 0.00 H new ATOM 107 N HIS A 46 -5.927 3.141 -8.420 1.00 0.00 N ATOM 108 CA HIS A 46 -5.904 4.609 -8.186 1.00 0.00 C ATOM 109 C HIS A 46 -4.499 5.158 -8.565 1.00 0.00 C ATOM 110 O HIS A 46 -3.510 4.485 -8.356 1.00 0.00 O ATOM 111 CB HIS A 46 -6.171 4.842 -6.666 1.00 0.00 C ATOM 112 CG HIS A 46 -5.616 6.206 -6.217 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.281 7.258 -6.130 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.334 6.549 -5.842 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.564 8.231 -5.744 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.297 7.875 -5.533 1.00 0.00 N ATOM 0 H HIS A 46 -5.754 2.562 -7.598 1.00 0.00 H new ATOM 0 HA HIS A 46 -6.657 5.118 -8.788 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -7.242 4.797 -6.469 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -5.707 4.046 -6.084 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.493 5.873 -5.800 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -5.938 9.234 -5.602 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -3.509 8.444 -5.223 1.00 0.00 H new ATOM 124 N PRO A 47 -4.428 6.373 -9.122 1.00 0.00 N ATOM 125 CA PRO A 47 -3.137 6.938 -9.496 1.00 0.00 C ATOM 126 C PRO A 47 -2.122 6.765 -8.362 1.00 0.00 C ATOM 127 O PRO A 47 -2.169 7.464 -7.369 1.00 0.00 O ATOM 128 CB PRO A 47 -3.424 8.447 -9.773 1.00 0.00 C ATOM 129 CG PRO A 47 -4.984 8.623 -9.765 1.00 0.00 C ATOM 130 CD PRO A 47 -5.592 7.246 -9.380 1.00 0.00 C ATOM 0 HA PRO A 47 -2.705 6.443 -10.366 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -2.961 9.074 -9.012 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -3.006 8.750 -10.733 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -5.282 9.390 -9.050 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -5.341 8.943 -10.744 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -6.227 7.328 -8.498 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -6.212 6.850 -10.184 1.00 0.00 H new ATOM 138 N GLY A 48 -1.223 5.829 -8.538 1.00 0.00 N ATOM 139 CA GLY A 48 -0.189 5.584 -7.483 1.00 0.00 C ATOM 140 C GLY A 48 -0.698 4.539 -6.486 1.00 0.00 C ATOM 141 O GLY A 48 -0.849 4.818 -5.313 1.00 0.00 O ATOM 0 H GLY A 48 -1.159 5.228 -9.359 1.00 0.00 H new ATOM 0 HA2 GLY A 48 0.737 5.240 -7.943 1.00 0.00 H new ATOM 0 HA3 GLY A 48 0.040 6.514 -6.963 1.00 0.00 H new ATOM 145 N CYS A 49 -0.955 3.349 -6.978 1.00 0.00 N ATOM 146 CA CYS A 49 -1.455 2.271 -6.078 1.00 0.00 C ATOM 147 C CYS A 49 -1.098 0.895 -6.618 1.00 0.00 C ATOM 148 O CYS A 49 -0.784 0.738 -7.782 1.00 0.00 O ATOM 149 CB CYS A 49 -2.984 2.373 -5.998 1.00 0.00 C ATOM 150 SG CYS A 49 -3.851 1.090 -5.059 1.00 0.00 S ATOM 0 H CYS A 49 -0.840 3.083 -7.956 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.994 2.396 -5.098 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -3.236 3.339 -5.561 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -3.376 2.371 -7.015 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.763 0.545 -5.808 1.00 0.00 H new ATOM 155 N ASP A 50 -1.152 -0.078 -5.755 1.00 0.00 N ATOM 156 CA ASP A 50 -0.823 -1.461 -6.180 1.00 0.00 C ATOM 157 C ASP A 50 -1.131 -2.447 -5.063 1.00 0.00 C ATOM 158 O ASP A 50 -0.431 -3.423 -4.883 1.00 0.00 O ATOM 159 CB ASP A 50 0.680 -1.533 -6.497 1.00 0.00 C ATOM 160 CG ASP A 50 1.007 -2.914 -7.073 1.00 0.00 C ATOM 161 OD1 ASP A 50 0.069 -3.543 -7.536 1.00 0.00 O ATOM 162 OD2 ASP A 50 2.176 -3.261 -7.018 1.00 0.00 O ATOM 0 H ASP A 50 -1.410 0.026 -4.774 1.00 0.00 H new ATOM 0 HA ASP A 50 -1.418 -1.716 -7.057 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.951 -0.755 -7.210 1.00 0.00 H new ATOM 0 HB3 ASP A 50 1.263 -1.355 -5.594 1.00 0.00 H new ATOM 167 N LYS A 51 -2.186 -2.174 -4.323 1.00 0.00 N ATOM 168 CA LYS A 51 -2.567 -3.086 -3.200 1.00 0.00 C ATOM 169 C LYS A 51 -3.734 -3.989 -3.584 1.00 0.00 C ATOM 170 O LYS A 51 -4.874 -3.683 -3.303 1.00 0.00 O ATOM 171 CB LYS A 51 -2.993 -2.226 -1.998 1.00 0.00 C ATOM 172 CG LYS A 51 -1.794 -1.360 -1.532 1.00 0.00 C ATOM 173 CD LYS A 51 -1.944 -1.025 -0.040 1.00 0.00 C ATOM 174 CE LYS A 51 -0.966 0.097 0.323 1.00 0.00 C ATOM 175 NZ LYS A 51 0.375 -0.168 -0.272 1.00 0.00 N ATOM 0 H LYS A 51 -2.793 -1.364 -4.450 1.00 0.00 H new ATOM 0 HA LYS A 51 -1.709 -3.714 -2.959 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.832 -1.587 -2.273 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -3.333 -2.864 -1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -0.859 -1.895 -1.702 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -1.747 -0.442 -2.118 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.967 -0.716 0.175 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -1.744 -1.909 0.566 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -1.348 1.052 -0.038 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -0.880 0.177 1.407 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 1.095 0.384 0.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 0.596 -1.181 -0.193 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 0.371 0.108 -1.275 1.00 0.00 H new ATOM 189 N ALA A 52 -3.428 -5.092 -4.226 1.00 0.00 N ATOM 190 CA ALA A 52 -4.518 -6.024 -4.630 1.00 0.00 C ATOM 191 C ALA A 52 -5.394 -6.320 -3.445 1.00 0.00 C ATOM 192 O ALA A 52 -5.143 -5.843 -2.356 1.00 0.00 O ATOM 193 CB ALA A 52 -3.892 -7.325 -5.134 1.00 0.00 C ATOM 0 H ALA A 52 -2.484 -5.381 -4.483 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.120 -5.569 -5.417 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -4.680 -8.016 -5.433 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -3.251 -7.113 -5.990 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -3.298 -7.775 -4.339 1.00 0.00 H new ATOM 199 N PHE A 53 -6.413 -7.099 -3.653 1.00 0.00 N ATOM 200 CA PHE A 53 -7.308 -7.414 -2.497 1.00 0.00 C ATOM 201 C PHE A 53 -8.012 -8.781 -2.611 1.00 0.00 C ATOM 202 O PHE A 53 -7.680 -9.599 -3.430 1.00 0.00 O ATOM 203 CB PHE A 53 -8.363 -6.264 -2.433 1.00 0.00 C ATOM 204 CG PHE A 53 -7.825 -5.159 -1.506 1.00 0.00 C ATOM 205 CD1 PHE A 53 -7.678 -5.391 -0.149 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.427 -3.938 -2.024 1.00 0.00 C ATOM 207 CE1 PHE A 53 -7.138 -4.422 0.669 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.890 -2.971 -1.201 1.00 0.00 C ATOM 209 CZ PHE A 53 -6.747 -3.214 0.144 1.00 0.00 C ATOM 0 H PHE A 53 -6.666 -7.524 -4.545 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.707 -7.482 -1.590 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -8.549 -5.865 -3.430 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -9.314 -6.643 -2.059 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -7.988 -6.336 0.271 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -7.538 -3.742 -3.080 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -7.022 -4.613 1.726 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.581 -2.022 -1.614 1.00 0.00 H new ATOM 0 HZ PHE A 53 -6.327 -2.456 0.788 1.00 0.00 H new ATOM 219 N VAL A 54 -8.947 -8.976 -1.722 1.00 0.00 N ATOM 220 CA VAL A 54 -9.748 -10.250 -1.666 1.00 0.00 C ATOM 221 C VAL A 54 -11.036 -9.968 -0.898 1.00 0.00 C ATOM 222 O VAL A 54 -12.050 -10.576 -1.139 1.00 0.00 O ATOM 223 CB VAL A 54 -8.936 -11.320 -0.898 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.814 -12.564 -0.686 1.00 0.00 C ATOM 225 CG2 VAL A 54 -7.697 -11.709 -1.720 1.00 0.00 C ATOM 0 H VAL A 54 -9.202 -8.292 -1.010 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.970 -10.605 -2.672 1.00 0.00 H new ATOM 0 HB VAL A 54 -8.623 -10.920 0.066 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -9.247 -13.322 -0.145 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -10.698 -12.292 -0.109 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.121 -12.962 -1.653 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -7.124 -12.463 -1.180 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -8.011 -12.113 -2.683 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -7.076 -10.828 -1.881 1.00 0.00 H new ATOM 235 N ARG A 55 -10.949 -9.050 0.049 1.00 0.00 N ATOM 236 CA ARG A 55 -12.142 -8.692 0.858 1.00 0.00 C ATOM 237 C ARG A 55 -12.862 -7.508 0.212 1.00 0.00 C ATOM 238 O ARG A 55 -12.314 -6.841 -0.643 1.00 0.00 O ATOM 239 CB ARG A 55 -11.666 -8.289 2.258 1.00 0.00 C ATOM 240 CG ARG A 55 -11.033 -9.505 2.938 1.00 0.00 C ATOM 241 CD ARG A 55 -10.786 -9.186 4.417 1.00 0.00 C ATOM 242 NE ARG A 55 -9.819 -10.178 4.972 1.00 0.00 N ATOM 243 CZ ARG A 55 -10.038 -11.455 4.798 1.00 0.00 C ATOM 244 NH1 ARG A 55 -11.236 -11.925 5.014 1.00 0.00 N ATOM 245 NH2 ARG A 55 -9.050 -12.216 4.415 1.00 0.00 N ATOM 0 H ARG A 55 -10.098 -8.541 0.286 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.826 -9.539 0.915 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.943 -7.476 2.190 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.504 -7.921 2.849 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -11.689 -10.371 2.845 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -10.094 -9.763 2.448 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -10.392 -8.175 4.524 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -11.723 -9.223 4.972 1.00 0.00 H new ATOM 0 HE ARG A 55 -8.994 -9.862 5.483 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -11.983 -11.299 5.314 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -11.425 -12.919 4.883 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -8.127 -11.812 4.257 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -9.201 -13.215 4.274 1.00 0.00 H new ATOM 259 N ASN A 56 -14.079 -7.261 0.630 1.00 0.00 N ATOM 260 CA ASN A 56 -14.848 -6.118 0.039 1.00 0.00 C ATOM 261 C ASN A 56 -14.659 -4.831 0.828 1.00 0.00 C ATOM 262 O ASN A 56 -13.988 -3.923 0.381 1.00 0.00 O ATOM 263 CB ASN A 56 -16.341 -6.484 0.059 1.00 0.00 C ATOM 264 CG ASN A 56 -17.141 -5.373 -0.624 1.00 0.00 C ATOM 265 OD1 ASN A 56 -16.498 -4.386 -1.187 1.00 0.00 O flip ATOM 266 ND2 ASN A 56 -18.356 -5.392 -0.650 1.00 0.00 N flip ATOM 0 H ASN A 56 -14.571 -7.794 1.347 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.483 -5.949 -0.974 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.502 -7.432 -0.454 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.682 -6.615 1.086 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -18.864 -6.161 -0.212 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -18.868 -4.639 -1.110 1.00 0.00 H new ATOM 273 N HIS A 57 -15.260 -4.771 1.989 1.00 0.00 N ATOM 274 CA HIS A 57 -15.131 -3.545 2.827 1.00 0.00 C ATOM 275 C HIS A 57 -13.709 -2.979 2.792 1.00 0.00 C ATOM 276 O HIS A 57 -13.523 -1.780 2.792 1.00 0.00 O ATOM 277 CB HIS A 57 -15.521 -3.904 4.286 1.00 0.00 C ATOM 278 CG HIS A 57 -14.350 -4.593 4.998 1.00 0.00 C ATOM 279 ND1 HIS A 57 -13.145 -4.063 5.410 1.00 0.00 N flip ATOM 280 CD2 HIS A 57 -14.317 -5.795 5.328 1.00 0.00 C flip ATOM 281 CE1 HIS A 57 -12.407 -5.041 6.004 1.00 0.00 C flip ATOM 282 NE2 HIS A 57 -13.227 -6.089 5.904 1.00 0.00 N flip ATOM 0 H HIS A 57 -15.831 -5.515 2.390 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.794 -2.777 2.429 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -15.803 -3.001 4.827 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -16.392 -4.560 4.286 1.00 0.00 H new ATOM 0 HD1 HIS A 57 -12.853 -3.093 5.289 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -15.117 -6.497 5.146 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -11.421 -4.984 6.440 1.00 0.00 H new ATOM 290 N ASP A 58 -12.735 -3.843 2.765 1.00 0.00 N ATOM 291 CA ASP A 58 -11.344 -3.342 2.730 1.00 0.00 C ATOM 292 C ASP A 58 -11.165 -2.404 1.538 1.00 0.00 C ATOM 293 O ASP A 58 -10.566 -1.366 1.658 1.00 0.00 O ATOM 294 CB ASP A 58 -10.388 -4.551 2.607 1.00 0.00 C ATOM 295 CG ASP A 58 -9.044 -4.210 3.255 1.00 0.00 C ATOM 296 OD1 ASP A 58 -8.599 -3.098 3.026 1.00 0.00 O ATOM 297 OD2 ASP A 58 -8.538 -5.082 3.943 1.00 0.00 O ATOM 0 H ASP A 58 -12.843 -4.857 2.766 1.00 0.00 H new ATOM 0 HA ASP A 58 -11.120 -2.789 3.642 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.825 -5.424 3.091 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -10.243 -4.807 1.558 1.00 0.00 H new ATOM 302 N LEU A 59 -11.693 -2.803 0.408 1.00 0.00 N ATOM 303 CA LEU A 59 -11.575 -1.951 -0.815 1.00 0.00 C ATOM 304 C LEU A 59 -12.242 -0.603 -0.542 1.00 0.00 C ATOM 305 O LEU A 59 -11.849 0.413 -1.082 1.00 0.00 O ATOM 306 CB LEU A 59 -12.333 -2.703 -1.965 1.00 0.00 C ATOM 307 CG LEU A 59 -11.588 -2.596 -3.319 1.00 0.00 C ATOM 308 CD1 LEU A 59 -11.479 -1.123 -3.744 1.00 0.00 C ATOM 309 CD2 LEU A 59 -10.164 -3.214 -3.216 1.00 0.00 C ATOM 0 H LEU A 59 -12.199 -3.679 0.279 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.535 -1.777 -1.090 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.448 -3.753 -1.697 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.336 -2.289 -2.069 1.00 0.00 H new ATOM 0 HG LEU A 59 -12.157 -3.150 -4.066 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -10.954 -1.057 -4.697 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -12.478 -0.700 -3.850 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -10.928 -0.566 -2.987 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -9.659 -3.128 -4.178 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -9.591 -2.682 -2.457 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.243 -4.266 -2.941 1.00 0.00 H new ATOM 321 N ILE A 60 -13.250 -0.629 0.297 1.00 0.00 N ATOM 322 CA ILE A 60 -13.957 0.628 0.626 1.00 0.00 C ATOM 323 C ILE A 60 -13.119 1.452 1.589 1.00 0.00 C ATOM 324 O ILE A 60 -12.995 2.653 1.448 1.00 0.00 O ATOM 325 CB ILE A 60 -15.286 0.286 1.300 1.00 0.00 C ATOM 326 CG1 ILE A 60 -16.027 -0.770 0.485 1.00 0.00 C ATOM 327 CG2 ILE A 60 -16.150 1.557 1.350 1.00 0.00 C ATOM 328 CD1 ILE A 60 -17.377 -1.097 1.162 1.00 0.00 C ATOM 0 H ILE A 60 -13.605 -1.465 0.761 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.129 1.197 -0.287 1.00 0.00 H new ATOM 0 HB ILE A 60 -15.096 -0.095 2.303 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.196 -0.408 -0.529 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.421 -1.673 0.405 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -17.103 1.331 1.828 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.631 2.327 1.921 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.329 1.915 0.336 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.904 -1.851 0.578 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -17.197 -1.477 2.168 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.984 -0.193 1.219 1.00 0.00 H new ATOM 340 N ARG A 61 -12.555 0.780 2.557 1.00 0.00 N ATOM 341 CA ARG A 61 -11.716 1.485 3.551 1.00 0.00 C ATOM 342 C ARG A 61 -10.347 1.787 2.957 1.00 0.00 C ATOM 343 O ARG A 61 -9.641 2.660 3.422 1.00 0.00 O ATOM 344 CB ARG A 61 -11.540 0.566 4.774 1.00 0.00 C ATOM 345 CG ARG A 61 -11.004 1.388 5.952 1.00 0.00 C ATOM 346 CD ARG A 61 -10.470 0.439 7.028 1.00 0.00 C ATOM 347 NE ARG A 61 -11.442 -0.673 7.219 1.00 0.00 N ATOM 348 CZ ARG A 61 -11.084 -1.727 7.902 1.00 0.00 C ATOM 349 NH1 ARG A 61 -9.873 -2.193 7.754 1.00 0.00 N ATOM 350 NH2 ARG A 61 -11.947 -2.280 8.709 1.00 0.00 N ATOM 0 H ARG A 61 -12.643 -0.227 2.697 1.00 0.00 H new ATOM 0 HA ARG A 61 -12.194 2.422 3.838 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -12.493 0.108 5.039 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.851 -0.245 4.538 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -10.212 2.056 5.614 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -11.795 2.015 6.363 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.498 0.043 6.732 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -10.324 0.976 7.965 1.00 0.00 H new ATOM 0 HE ARG A 61 -12.379 -0.612 6.820 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -9.225 -1.735 7.113 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -9.575 -3.015 8.279 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -12.885 -1.889 8.799 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -11.684 -3.104 9.250 1.00 0.00 H new ATOM 364 N HIS A 62 -9.997 1.052 1.929 1.00 0.00 N ATOM 365 CA HIS A 62 -8.681 1.272 1.280 1.00 0.00 C ATOM 366 C HIS A 62 -8.799 2.391 0.240 1.00 0.00 C ATOM 367 O HIS A 62 -7.854 3.110 -0.017 1.00 0.00 O ATOM 368 CB HIS A 62 -8.243 -0.051 0.578 1.00 0.00 C ATOM 369 CG HIS A 62 -7.174 0.257 -0.472 1.00 0.00 C ATOM 370 ND1 HIS A 62 -7.325 0.849 -1.700 1.00 0.00 N flip ATOM 371 CD2 HIS A 62 -5.942 0.109 -0.311 1.00 0.00 C flip ATOM 372 CE1 HIS A 62 -6.087 1.068 -2.243 1.00 0.00 C flip ATOM 373 NE2 HIS A 62 -5.288 0.561 -1.300 1.00 0.00 N flip ATOM 0 H HIS A 62 -10.568 0.314 1.518 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.942 1.560 2.028 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.853 -0.754 1.314 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.103 -0.527 0.108 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -5.492 -0.346 0.559 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -5.826 1.529 -3.184 1.00 0.00 H new ATOM 0 HE2 HIS A 62 -4.270 0.540 -1.367 1.00 0.00 H new ATOM 381 N LYS A 63 -9.962 2.511 -0.333 1.00 0.00 N ATOM 382 CA LYS A 63 -10.175 3.560 -1.351 1.00 0.00 C ATOM 383 C LYS A 63 -10.277 4.949 -0.721 1.00 0.00 C ATOM 384 O LYS A 63 -9.621 5.874 -1.154 1.00 0.00 O ATOM 385 CB LYS A 63 -11.487 3.244 -2.085 1.00 0.00 C ATOM 386 CG LYS A 63 -11.788 4.358 -3.092 1.00 0.00 C ATOM 387 CD LYS A 63 -12.896 3.887 -4.040 1.00 0.00 C ATOM 388 CE LYS A 63 -13.409 5.081 -4.852 1.00 0.00 C ATOM 389 NZ LYS A 63 -12.275 5.801 -5.495 1.00 0.00 N ATOM 0 H LYS A 63 -10.773 1.924 -0.136 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.325 3.568 -2.033 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.407 2.286 -2.599 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.304 3.155 -1.369 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -12.098 5.263 -2.570 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -10.890 4.608 -3.657 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -12.515 3.115 -4.708 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -13.712 3.442 -3.471 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -14.108 4.736 -5.614 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.958 5.762 -4.201 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -12.575 6.163 -6.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -11.982 6.596 -4.892 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -11.475 5.148 -5.620 1.00 0.00 H new ATOM 403 N LYS A 64 -11.095 5.074 0.291 1.00 0.00 N ATOM 404 CA LYS A 64 -11.238 6.402 0.945 1.00 0.00 C ATOM 405 C LYS A 64 -9.880 6.973 1.335 1.00 0.00 C ATOM 406 O LYS A 64 -9.730 8.167 1.491 1.00 0.00 O ATOM 407 CB LYS A 64 -12.096 6.241 2.216 1.00 0.00 C ATOM 408 CG LYS A 64 -11.335 5.409 3.252 1.00 0.00 C ATOM 409 CD LYS A 64 -12.290 5.033 4.394 1.00 0.00 C ATOM 410 CE LYS A 64 -12.719 6.299 5.149 1.00 0.00 C ATOM 411 NZ LYS A 64 -13.237 5.945 6.499 1.00 0.00 N ATOM 0 H LYS A 64 -11.662 4.324 0.687 1.00 0.00 H new ATOM 0 HA LYS A 64 -11.712 7.086 0.241 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -12.338 7.220 2.629 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -13.041 5.756 1.969 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -10.931 4.509 2.788 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -10.489 5.975 3.641 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.166 4.522 3.995 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -11.800 4.339 5.077 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -11.872 6.979 5.244 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -13.488 6.825 4.583 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -13.524 6.811 6.999 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -14.058 5.314 6.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -12.492 5.463 7.041 1.00 0.00 H new