USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=8 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 150:sc= -2.08! USER MOD Set 1.2: A 49 CYS SG : rot 170:sc= -2.91! USER MOD Set 1.3: A 62 HIS : no HE2:sc= -6.58! C(o=-12!,f=-14!) USER MOD Set 2.1: A 42 TYR OH : rot 180:sc= -0.36 USER MOD Set 2.2: A 56 ASN :FLIP amide:sc= 0.795 F(o=-1.4,f=0.43) USER MOD Single : A 43 SER OG : rot 41:sc= 0.997 USER MOD Single : A 46 HIS : no HD1:sc= -1.35 K(o=-1.4,f=-2.1!) USER MOD Single : A 51 LYS NZ :NH3+ 144:sc=-0.00494 (180deg=-0.0804) USER MOD Single : A 57 HIS : no HD1:sc= -0.176 K(o=-0.18,f=-0.68) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 64 LYS NZ :NH3+ -163:sc= -0.0112 (180deg=-0.196) USER MOD ----------------------------------------------------------------- ATOM 53 N TYR A 42 -11.242 -7.343 -5.904 1.00 0.00 N ATOM 54 CA TYR A 42 -11.190 -5.968 -5.310 1.00 0.00 C ATOM 55 C TYR A 42 -9.865 -5.299 -5.610 1.00 0.00 C ATOM 56 O TYR A 42 -9.070 -5.056 -4.736 1.00 0.00 O ATOM 57 CB TYR A 42 -11.384 -6.085 -3.779 1.00 0.00 C ATOM 58 CG TYR A 42 -12.852 -6.416 -3.510 1.00 0.00 C ATOM 59 CD1 TYR A 42 -13.834 -5.481 -3.768 1.00 0.00 C ATOM 60 CD2 TYR A 42 -13.221 -7.656 -3.029 1.00 0.00 C ATOM 61 CE1 TYR A 42 -15.162 -5.778 -3.550 1.00 0.00 C ATOM 62 CE2 TYR A 42 -14.550 -7.955 -2.811 1.00 0.00 C ATOM 63 CZ TYR A 42 -15.531 -7.018 -3.071 1.00 0.00 C ATOM 64 OH TYR A 42 -16.862 -7.317 -2.855 1.00 0.00 O ATOM 0 HA TYR A 42 -11.981 -5.358 -5.747 1.00 0.00 H new ATOM 0 HB2 TYR A 42 -10.738 -6.863 -3.372 1.00 0.00 H new ATOM 0 HB3 TYR A 42 -11.108 -5.152 -3.288 1.00 0.00 H new ATOM 0 HD1 TYR A 42 -13.559 -4.507 -4.145 1.00 0.00 H new ATOM 0 HD2 TYR A 42 -12.464 -8.398 -2.822 1.00 0.00 H new ATOM 0 HE1 TYR A 42 -15.919 -5.035 -3.755 1.00 0.00 H new ATOM 0 HE2 TYR A 42 -14.825 -8.929 -2.434 1.00 0.00 H new ATOM 0 HH TYR A 42 -16.941 -8.234 -2.518 1.00 0.00 H new ATOM 74 N SER A 43 -9.665 -5.005 -6.861 1.00 0.00 N ATOM 75 CA SER A 43 -8.391 -4.340 -7.290 1.00 0.00 C ATOM 76 C SER A 43 -8.644 -2.902 -7.729 1.00 0.00 C ATOM 77 O SER A 43 -9.305 -2.656 -8.717 1.00 0.00 O ATOM 78 CB SER A 43 -7.826 -5.119 -8.483 1.00 0.00 C ATOM 79 OG SER A 43 -8.900 -5.165 -9.410 1.00 0.00 O ATOM 0 H SER A 43 -10.327 -5.194 -7.613 1.00 0.00 H new ATOM 0 HA SER A 43 -7.695 -4.331 -6.451 1.00 0.00 H new ATOM 0 HB2 SER A 43 -6.955 -4.620 -8.908 1.00 0.00 H new ATOM 0 HB3 SER A 43 -7.509 -6.120 -8.191 1.00 0.00 H new ATOM 0 HG SER A 43 -9.352 -4.296 -9.431 1.00 0.00 H new ATOM 85 N CYS A 44 -8.109 -1.979 -6.979 1.00 0.00 N ATOM 86 CA CYS A 44 -8.297 -0.544 -7.324 1.00 0.00 C ATOM 87 C CYS A 44 -7.449 -0.157 -8.522 1.00 0.00 C ATOM 88 O CYS A 44 -6.775 -0.977 -9.113 1.00 0.00 O ATOM 89 CB CYS A 44 -7.857 0.296 -6.093 1.00 0.00 C ATOM 90 SG CYS A 44 -6.907 1.810 -6.396 1.00 0.00 S ATOM 0 H CYS A 44 -7.551 -2.157 -6.144 1.00 0.00 H new ATOM 0 HA CYS A 44 -9.341 -0.362 -7.577 1.00 0.00 H new ATOM 0 HB2 CYS A 44 -8.754 0.569 -5.537 1.00 0.00 H new ATOM 0 HB3 CYS A 44 -7.263 -0.347 -5.444 1.00 0.00 H new ATOM 0 HG CYS A 44 -7.156 2.674 -5.457 1.00 0.00 H new ATOM 95 N ASP A 45 -7.534 1.087 -8.877 1.00 0.00 N ATOM 96 CA ASP A 45 -6.747 1.596 -10.035 1.00 0.00 C ATOM 97 C ASP A 45 -6.342 3.060 -9.815 1.00 0.00 C ATOM 98 O ASP A 45 -6.556 3.894 -10.672 1.00 0.00 O ATOM 99 CB ASP A 45 -7.624 1.511 -11.295 1.00 0.00 C ATOM 100 CG ASP A 45 -6.755 1.754 -12.531 1.00 0.00 C ATOM 101 OD1 ASP A 45 -6.631 2.915 -12.885 1.00 0.00 O ATOM 102 OD2 ASP A 45 -6.266 0.766 -13.052 1.00 0.00 O ATOM 0 H ASP A 45 -8.119 1.783 -8.414 1.00 0.00 H new ATOM 0 HA ASP A 45 -5.845 0.994 -10.144 1.00 0.00 H new ATOM 0 HB2 ASP A 45 -8.099 0.532 -11.357 1.00 0.00 H new ATOM 0 HB3 ASP A 45 -8.423 2.250 -11.247 1.00 0.00 H new ATOM 107 N HIS A 46 -5.758 3.354 -8.654 1.00 0.00 N ATOM 108 CA HIS A 46 -5.337 4.758 -8.370 1.00 0.00 C ATOM 109 C HIS A 46 -3.810 4.916 -8.650 1.00 0.00 C ATOM 110 O HIS A 46 -3.041 4.041 -8.310 1.00 0.00 O ATOM 111 CB HIS A 46 -5.604 5.015 -6.873 1.00 0.00 C ATOM 112 CG HIS A 46 -5.499 6.510 -6.574 1.00 0.00 C ATOM 113 ND1 HIS A 46 -6.303 7.378 -6.973 1.00 0.00 N ATOM 114 CD2 HIS A 46 -4.563 7.190 -5.826 1.00 0.00 C ATOM 115 CE1 HIS A 46 -5.980 8.533 -6.562 1.00 0.00 C ATOM 116 NE2 HIS A 46 -4.875 8.515 -5.818 1.00 0.00 N ATOM 0 H HIS A 46 -5.564 2.682 -7.911 1.00 0.00 H new ATOM 0 HA HIS A 46 -5.884 5.461 -8.998 1.00 0.00 H new ATOM 0 HB2 HIS A 46 -6.595 4.650 -6.604 1.00 0.00 H new ATOM 0 HB3 HIS A 46 -4.886 4.463 -6.267 1.00 0.00 H new ATOM 0 HD2 HIS A 46 -3.717 6.743 -5.326 1.00 0.00 H new ATOM 0 HE1 HIS A 46 -6.537 9.430 -6.789 1.00 0.00 H new ATOM 0 HE2 HIS A 46 -4.391 9.289 -5.363 1.00 0.00 H new ATOM 124 N PRO A 47 -3.385 6.034 -9.274 1.00 0.00 N ATOM 125 CA PRO A 47 -1.957 6.233 -9.565 1.00 0.00 C ATOM 126 C PRO A 47 -1.091 6.230 -8.288 1.00 0.00 C ATOM 127 O PRO A 47 -1.467 6.784 -7.275 1.00 0.00 O ATOM 128 CB PRO A 47 -1.878 7.633 -10.266 1.00 0.00 C ATOM 129 CG PRO A 47 -3.325 8.231 -10.266 1.00 0.00 C ATOM 130 CD PRO A 47 -4.273 7.132 -9.723 1.00 0.00 C ATOM 0 HA PRO A 47 -1.572 5.423 -10.185 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -1.189 8.291 -9.736 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -1.503 7.533 -11.284 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -3.373 9.123 -9.642 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -3.618 8.530 -11.272 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -4.880 7.508 -8.899 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -4.961 6.790 -10.496 1.00 0.00 H new ATOM 138 N GLY A 48 0.054 5.599 -8.383 1.00 0.00 N ATOM 139 CA GLY A 48 0.975 5.537 -7.206 1.00 0.00 C ATOM 140 C GLY A 48 0.378 4.724 -6.053 1.00 0.00 C ATOM 141 O GLY A 48 0.613 5.032 -4.900 1.00 0.00 O ATOM 0 H GLY A 48 0.390 5.126 -9.222 1.00 0.00 H new ATOM 0 HA2 GLY A 48 1.923 5.093 -7.510 1.00 0.00 H new ATOM 0 HA3 GLY A 48 1.193 6.548 -6.862 1.00 0.00 H new ATOM 145 N CYS A 49 -0.385 3.701 -6.379 1.00 0.00 N ATOM 146 CA CYS A 49 -1.006 2.855 -5.307 1.00 0.00 C ATOM 147 C CYS A 49 -0.552 1.398 -5.416 1.00 0.00 C ATOM 148 O CYS A 49 0.147 1.027 -6.338 1.00 0.00 O ATOM 149 CB CYS A 49 -2.517 2.943 -5.480 1.00 0.00 C ATOM 150 SG CYS A 49 -3.525 2.034 -4.315 1.00 0.00 S ATOM 0 H CYS A 49 -0.602 3.419 -7.335 1.00 0.00 H new ATOM 0 HA CYS A 49 -0.699 3.216 -4.325 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.803 3.994 -5.427 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.763 2.596 -6.483 1.00 0.00 H new ATOM 0 HG CYS A 49 -4.771 2.373 -4.463 1.00 0.00 H new ATOM 155 N ASP A 50 -0.973 0.591 -4.454 1.00 0.00 N ATOM 156 CA ASP A 50 -0.581 -0.880 -4.460 1.00 0.00 C ATOM 157 C ASP A 50 -1.748 -1.822 -4.754 1.00 0.00 C ATOM 158 O ASP A 50 -1.548 -2.907 -5.262 1.00 0.00 O ATOM 159 CB ASP A 50 -0.019 -1.225 -3.071 1.00 0.00 C ATOM 160 CG ASP A 50 -1.023 -0.798 -1.998 1.00 0.00 C ATOM 161 OD1 ASP A 50 -1.291 0.391 -1.950 1.00 0.00 O ATOM 162 OD2 ASP A 50 -1.465 -1.685 -1.287 1.00 0.00 O ATOM 0 H ASP A 50 -1.563 0.878 -3.673 1.00 0.00 H new ATOM 0 HA ASP A 50 0.150 -1.020 -5.257 1.00 0.00 H new ATOM 0 HB2 ASP A 50 0.173 -2.296 -3.000 1.00 0.00 H new ATOM 0 HB3 ASP A 50 0.934 -0.719 -2.916 1.00 0.00 H new ATOM 167 N LYS A 51 -2.929 -1.402 -4.446 1.00 0.00 N ATOM 168 CA LYS A 51 -4.114 -2.270 -4.707 1.00 0.00 C ATOM 169 C LYS A 51 -3.869 -3.719 -4.376 1.00 0.00 C ATOM 170 O LYS A 51 -2.911 -4.074 -3.721 1.00 0.00 O ATOM 171 CB LYS A 51 -4.507 -2.201 -6.197 1.00 0.00 C ATOM 172 CG LYS A 51 -4.520 -0.742 -6.669 1.00 0.00 C ATOM 173 CD LYS A 51 -3.073 -0.242 -6.930 1.00 0.00 C ATOM 174 CE LYS A 51 -3.050 0.670 -8.169 1.00 0.00 C ATOM 175 NZ LYS A 51 -3.198 -0.138 -9.412 1.00 0.00 N ATOM 0 H LYS A 51 -3.136 -0.497 -4.024 1.00 0.00 H new ATOM 0 HA LYS A 51 -4.907 -1.891 -4.062 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -3.802 -2.779 -6.795 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -5.490 -2.648 -6.343 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -5.112 -0.654 -7.580 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -4.998 -0.114 -5.917 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -2.704 0.302 -6.060 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -2.407 -1.092 -7.080 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -3.856 1.401 -8.105 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -2.114 1.228 -8.200 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -3.763 0.392 -10.106 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -2.258 -0.337 -9.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -3.676 -1.034 -9.189 1.00 0.00 H new ATOM 189 N ALA A 52 -4.789 -4.517 -4.846 1.00 0.00 N ATOM 190 CA ALA A 52 -4.740 -6.004 -4.635 1.00 0.00 C ATOM 191 C ALA A 52 -5.442 -6.378 -3.340 1.00 0.00 C ATOM 192 O ALA A 52 -4.867 -6.294 -2.273 1.00 0.00 O ATOM 193 CB ALA A 52 -3.268 -6.481 -4.589 1.00 0.00 C ATOM 0 H ALA A 52 -5.596 -4.197 -5.382 1.00 0.00 H new ATOM 0 HA ALA A 52 -5.251 -6.491 -5.465 1.00 0.00 H new ATOM 0 HB1 ALA A 52 -3.240 -7.560 -4.436 1.00 0.00 H new ATOM 0 HB2 ALA A 52 -2.776 -6.235 -5.530 1.00 0.00 H new ATOM 0 HB3 ALA A 52 -2.750 -5.984 -3.769 1.00 0.00 H new ATOM 199 N PHE A 53 -6.680 -6.802 -3.459 1.00 0.00 N ATOM 200 CA PHE A 53 -7.451 -7.191 -2.243 1.00 0.00 C ATOM 201 C PHE A 53 -8.416 -8.329 -2.534 1.00 0.00 C ATOM 202 O PHE A 53 -8.945 -8.439 -3.623 1.00 0.00 O ATOM 203 CB PHE A 53 -8.276 -5.974 -1.807 1.00 0.00 C ATOM 204 CG PHE A 53 -7.337 -4.775 -1.583 1.00 0.00 C ATOM 205 CD1 PHE A 53 -6.306 -4.840 -0.660 1.00 0.00 C ATOM 206 CD2 PHE A 53 -7.485 -3.621 -2.341 1.00 0.00 C ATOM 207 CE1 PHE A 53 -5.441 -3.773 -0.507 1.00 0.00 C ATOM 208 CE2 PHE A 53 -6.623 -2.564 -2.182 1.00 0.00 C ATOM 209 CZ PHE A 53 -5.602 -2.640 -1.268 1.00 0.00 C ATOM 0 H PHE A 53 -7.183 -6.894 -4.342 1.00 0.00 H new ATOM 0 HA PHE A 53 -6.752 -7.517 -1.473 1.00 0.00 H new ATOM 0 HB2 PHE A 53 -9.018 -5.732 -2.568 1.00 0.00 H new ATOM 0 HB3 PHE A 53 -8.821 -6.200 -0.890 1.00 0.00 H new ATOM 0 HD1 PHE A 53 -6.178 -5.727 -0.058 1.00 0.00 H new ATOM 0 HD2 PHE A 53 -8.286 -3.554 -3.063 1.00 0.00 H new ATOM 0 HE1 PHE A 53 -4.637 -3.830 0.212 1.00 0.00 H new ATOM 0 HE2 PHE A 53 -6.749 -1.672 -2.777 1.00 0.00 H new ATOM 0 HZ PHE A 53 -4.924 -1.808 -1.147 1.00 0.00 H new ATOM 219 N VAL A 54 -8.630 -9.163 -1.541 1.00 0.00 N ATOM 220 CA VAL A 54 -9.562 -10.317 -1.716 1.00 0.00 C ATOM 221 C VAL A 54 -10.903 -9.996 -1.063 1.00 0.00 C ATOM 222 O VAL A 54 -11.951 -10.329 -1.577 1.00 0.00 O ATOM 223 CB VAL A 54 -8.919 -11.566 -1.042 1.00 0.00 C ATOM 224 CG1 VAL A 54 -9.170 -11.565 0.475 1.00 0.00 C ATOM 225 CG2 VAL A 54 -9.528 -12.834 -1.646 1.00 0.00 C ATOM 0 H VAL A 54 -8.198 -9.091 -0.620 1.00 0.00 H new ATOM 0 HA VAL A 54 -9.733 -10.513 -2.774 1.00 0.00 H new ATOM 0 HB VAL A 54 -7.844 -11.537 -1.218 1.00 0.00 H new ATOM 0 HG11 VAL A 54 -8.711 -12.447 0.920 1.00 0.00 H new ATOM 0 HG12 VAL A 54 -8.735 -10.668 0.915 1.00 0.00 H new ATOM 0 HG13 VAL A 54 -10.243 -11.579 0.666 1.00 0.00 H new ATOM 0 HG21 VAL A 54 -9.081 -13.711 -1.178 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -10.604 -12.839 -1.473 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -9.333 -12.856 -2.718 1.00 0.00 H new ATOM 235 N ARG A 55 -10.830 -9.354 0.071 1.00 0.00 N ATOM 236 CA ARG A 55 -12.076 -8.987 0.795 1.00 0.00 C ATOM 237 C ARG A 55 -12.718 -7.756 0.160 1.00 0.00 C ATOM 238 O ARG A 55 -12.141 -7.127 -0.703 1.00 0.00 O ATOM 239 CB ARG A 55 -11.711 -8.652 2.261 1.00 0.00 C ATOM 240 CG ARG A 55 -11.482 -9.953 3.054 1.00 0.00 C ATOM 241 CD ARG A 55 -12.803 -10.751 3.171 1.00 0.00 C ATOM 242 NE ARG A 55 -12.826 -11.450 4.488 1.00 0.00 N ATOM 243 CZ ARG A 55 -12.057 -12.486 4.678 1.00 0.00 C ATOM 244 NH1 ARG A 55 -10.778 -12.376 4.439 1.00 0.00 N ATOM 245 NH2 ARG A 55 -12.591 -13.598 5.104 1.00 0.00 N ATOM 0 H ARG A 55 -9.962 -9.069 0.525 1.00 0.00 H new ATOM 0 HA ARG A 55 -12.777 -9.820 0.747 1.00 0.00 H new ATOM 0 HB2 ARG A 55 -10.813 -8.035 2.290 1.00 0.00 H new ATOM 0 HB3 ARG A 55 -12.511 -8.071 2.721 1.00 0.00 H new ATOM 0 HG2 ARG A 55 -10.725 -10.561 2.558 1.00 0.00 H new ATOM 0 HG3 ARG A 55 -11.102 -9.719 4.048 1.00 0.00 H new ATOM 0 HD2 ARG A 55 -13.658 -10.081 3.084 1.00 0.00 H new ATOM 0 HD3 ARG A 55 -12.881 -11.474 2.359 1.00 0.00 H new ATOM 0 HE ARG A 55 -13.438 -11.120 5.234 1.00 0.00 H new ATOM 0 HH11 ARG A 55 -10.395 -11.490 4.109 1.00 0.00 H new ATOM 0 HH12 ARG A 55 -10.162 -13.176 4.582 1.00 0.00 H new ATOM 0 HH21 ARG A 55 -13.594 -13.646 5.283 1.00 0.00 H new ATOM 0 HH22 ARG A 55 -12.005 -14.419 5.258 1.00 0.00 H new ATOM 259 N ASN A 56 -13.906 -7.434 0.607 1.00 0.00 N ATOM 260 CA ASN A 56 -14.614 -6.245 0.047 1.00 0.00 C ATOM 261 C ASN A 56 -14.309 -5.003 0.870 1.00 0.00 C ATOM 262 O ASN A 56 -13.887 -3.994 0.339 1.00 0.00 O ATOM 263 CB ASN A 56 -16.128 -6.522 0.104 1.00 0.00 C ATOM 264 CG ASN A 56 -16.894 -5.278 -0.345 1.00 0.00 C ATOM 265 OD1 ASN A 56 -17.916 -4.877 0.360 1.00 0.00 O flip ATOM 266 ND2 ASN A 56 -16.573 -4.660 -1.339 1.00 0.00 N flip ATOM 0 H ASN A 56 -14.413 -7.941 1.332 1.00 0.00 H new ATOM 0 HA ASN A 56 -14.283 -6.073 -0.977 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -16.378 -7.367 -0.538 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -16.420 -6.795 1.118 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -15.775 -4.967 -1.895 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -17.101 -3.833 -1.618 1.00 0.00 H new ATOM 273 N HIS A 57 -14.525 -5.093 2.155 1.00 0.00 N ATOM 274 CA HIS A 57 -14.247 -3.919 3.023 1.00 0.00 C ATOM 275 C HIS A 57 -12.899 -3.316 2.687 1.00 0.00 C ATOM 276 O HIS A 57 -12.692 -2.139 2.852 1.00 0.00 O ATOM 277 CB HIS A 57 -14.238 -4.387 4.485 1.00 0.00 C ATOM 278 CG HIS A 57 -15.463 -5.266 4.737 1.00 0.00 C ATOM 279 ND1 HIS A 57 -15.443 -6.511 4.829 1.00 0.00 N ATOM 280 CD2 HIS A 57 -16.787 -4.906 4.900 1.00 0.00 C ATOM 281 CE1 HIS A 57 -16.602 -6.981 5.031 1.00 0.00 C ATOM 282 NE2 HIS A 57 -17.534 -6.028 5.092 1.00 0.00 N ATOM 0 H HIS A 57 -14.878 -5.921 2.635 1.00 0.00 H new ATOM 0 HA HIS A 57 -15.016 -3.163 2.864 1.00 0.00 H new ATOM 0 HB2 HIS A 57 -13.325 -4.945 4.696 1.00 0.00 H new ATOM 0 HB3 HIS A 57 -14.248 -3.527 5.155 1.00 0.00 H new ATOM 0 HD2 HIS A 57 -17.168 -3.896 4.879 1.00 0.00 H new ATOM 0 HE1 HIS A 57 -16.812 -8.035 5.141 1.00 0.00 H new ATOM 0 HE2 HIS A 57 -18.539 -6.117 5.242 1.00 0.00 H new ATOM 290 N ASP A 58 -11.997 -4.137 2.224 1.00 0.00 N ATOM 291 CA ASP A 58 -10.664 -3.607 1.876 1.00 0.00 C ATOM 292 C ASP A 58 -10.824 -2.473 0.883 1.00 0.00 C ATOM 293 O ASP A 58 -10.438 -1.357 1.144 1.00 0.00 O ATOM 294 CB ASP A 58 -9.844 -4.728 1.225 1.00 0.00 C ATOM 295 CG ASP A 58 -9.451 -5.755 2.290 1.00 0.00 C ATOM 296 OD1 ASP A 58 -10.189 -5.839 3.257 1.00 0.00 O ATOM 297 OD2 ASP A 58 -8.436 -6.395 2.075 1.00 0.00 O ATOM 0 H ASP A 58 -12.129 -5.137 2.076 1.00 0.00 H new ATOM 0 HA ASP A 58 -10.161 -3.244 2.772 1.00 0.00 H new ATOM 0 HB2 ASP A 58 -10.425 -5.208 0.438 1.00 0.00 H new ATOM 0 HB3 ASP A 58 -8.951 -4.315 0.755 1.00 0.00 H new ATOM 302 N LEU A 59 -11.406 -2.790 -0.245 1.00 0.00 N ATOM 303 CA LEU A 59 -11.616 -1.753 -1.287 1.00 0.00 C ATOM 304 C LEU A 59 -12.229 -0.504 -0.658 1.00 0.00 C ATOM 305 O LEU A 59 -11.900 0.601 -1.021 1.00 0.00 O ATOM 306 CB LEU A 59 -12.599 -2.352 -2.339 1.00 0.00 C ATOM 307 CG LEU A 59 -12.307 -1.785 -3.748 1.00 0.00 C ATOM 308 CD1 LEU A 59 -12.311 -0.245 -3.688 1.00 0.00 C ATOM 309 CD2 LEU A 59 -10.921 -2.315 -4.277 1.00 0.00 C ATOM 0 H LEU A 59 -11.743 -3.722 -0.485 1.00 0.00 H new ATOM 0 HA LEU A 59 -10.671 -1.472 -1.753 1.00 0.00 H new ATOM 0 HB2 LEU A 59 -12.507 -3.438 -2.353 1.00 0.00 H new ATOM 0 HB3 LEU A 59 -13.626 -2.123 -2.055 1.00 0.00 H new ATOM 0 HG LEU A 59 -13.081 -2.118 -4.439 1.00 0.00 H new ATOM 0 HD11 LEU A 59 -12.105 0.158 -4.680 1.00 0.00 H new ATOM 0 HD12 LEU A 59 -13.287 0.103 -3.350 1.00 0.00 H new ATOM 0 HD13 LEU A 59 -11.543 0.094 -2.992 1.00 0.00 H new ATOM 0 HD21 LEU A 59 -10.730 -1.907 -5.270 1.00 0.00 H new ATOM 0 HD22 LEU A 59 -10.128 -2.002 -3.597 1.00 0.00 H new ATOM 0 HD23 LEU A 59 -10.944 -3.403 -4.331 1.00 0.00 H new ATOM 321 N ILE A 60 -13.103 -0.709 0.288 1.00 0.00 N ATOM 322 CA ILE A 60 -13.740 0.452 0.943 1.00 0.00 C ATOM 323 C ILE A 60 -12.738 1.204 1.801 1.00 0.00 C ATOM 324 O ILE A 60 -12.523 2.386 1.621 1.00 0.00 O ATOM 325 CB ILE A 60 -14.879 -0.049 1.832 1.00 0.00 C ATOM 326 CG1 ILE A 60 -15.754 -1.025 1.049 1.00 0.00 C ATOM 327 CG2 ILE A 60 -15.741 1.159 2.252 1.00 0.00 C ATOM 328 CD1 ILE A 60 -16.989 -1.396 1.885 1.00 0.00 C ATOM 0 H ILE A 60 -13.398 -1.624 0.629 1.00 0.00 H new ATOM 0 HA ILE A 60 -14.118 1.127 0.175 1.00 0.00 H new ATOM 0 HB ILE A 60 -14.467 -0.551 2.707 1.00 0.00 H new ATOM 0 HG12 ILE A 60 -16.063 -0.575 0.105 1.00 0.00 H new ATOM 0 HG13 ILE A 60 -15.186 -1.922 0.804 1.00 0.00 H new ATOM 0 HG21 ILE A 60 -16.559 0.819 2.887 1.00 0.00 H new ATOM 0 HG22 ILE A 60 -15.126 1.871 2.802 1.00 0.00 H new ATOM 0 HG23 ILE A 60 -16.148 1.642 1.364 1.00 0.00 H new ATOM 0 HD11 ILE A 60 -17.612 -2.093 1.324 1.00 0.00 H new ATOM 0 HD12 ILE A 60 -16.671 -1.863 2.817 1.00 0.00 H new ATOM 0 HD13 ILE A 60 -17.562 -0.496 2.108 1.00 0.00 H new ATOM 340 N ARG A 61 -12.143 0.507 2.718 1.00 0.00 N ATOM 341 CA ARG A 61 -11.155 1.160 3.596 1.00 0.00 C ATOM 342 C ARG A 61 -9.890 1.480 2.821 1.00 0.00 C ATOM 343 O ARG A 61 -9.014 2.164 3.312 1.00 0.00 O ATOM 344 CB ARG A 61 -10.807 0.192 4.736 1.00 0.00 C ATOM 345 CG ARG A 61 -9.882 0.901 5.742 1.00 0.00 C ATOM 346 CD ARG A 61 -9.870 0.126 7.072 1.00 0.00 C ATOM 347 NE ARG A 61 -11.017 0.589 7.916 1.00 0.00 N ATOM 348 CZ ARG A 61 -12.189 0.026 7.783 1.00 0.00 C ATOM 349 NH1 ARG A 61 -12.369 -1.176 8.259 1.00 0.00 N ATOM 350 NH2 ARG A 61 -13.139 0.683 7.176 1.00 0.00 N ATOM 0 H ARG A 61 -12.300 -0.485 2.895 1.00 0.00 H new ATOM 0 HA ARG A 61 -11.574 2.087 3.987 1.00 0.00 H new ATOM 0 HB2 ARG A 61 -11.717 -0.143 5.235 1.00 0.00 H new ATOM 0 HB3 ARG A 61 -10.317 -0.696 4.337 1.00 0.00 H new ATOM 0 HG2 ARG A 61 -8.871 0.965 5.339 1.00 0.00 H new ATOM 0 HG3 ARG A 61 -10.225 1.922 5.908 1.00 0.00 H new ATOM 0 HD2 ARG A 61 -9.949 -0.945 6.885 1.00 0.00 H new ATOM 0 HD3 ARG A 61 -8.928 0.290 7.595 1.00 0.00 H new ATOM 0 HE ARG A 61 -10.884 1.341 8.592 1.00 0.00 H new ATOM 0 HH11 ARG A 61 -11.602 -1.660 8.725 1.00 0.00 H new ATOM 0 HH12 ARG A 61 -13.277 -1.631 8.165 1.00 0.00 H new ATOM 0 HH21 ARG A 61 -12.961 1.620 6.815 1.00 0.00 H new ATOM 0 HH22 ARG A 61 -14.060 0.260 7.063 1.00 0.00 H new ATOM 364 N HIS A 62 -9.812 0.976 1.609 1.00 0.00 N ATOM 365 CA HIS A 62 -8.609 1.240 0.779 1.00 0.00 C ATOM 366 C HIS A 62 -8.816 2.483 -0.109 1.00 0.00 C ATOM 367 O HIS A 62 -7.936 3.312 -0.224 1.00 0.00 O ATOM 368 CB HIS A 62 -8.348 0.005 -0.118 1.00 0.00 C ATOM 369 CG HIS A 62 -7.362 0.383 -1.206 1.00 0.00 C ATOM 370 ND1 HIS A 62 -6.142 0.153 -1.171 1.00 0.00 N ATOM 371 CD2 HIS A 62 -7.569 1.138 -2.326 1.00 0.00 C ATOM 372 CE1 HIS A 62 -5.542 0.693 -2.139 1.00 0.00 C ATOM 373 NE2 HIS A 62 -6.373 1.360 -2.924 1.00 0.00 N ATOM 0 H HIS A 62 -10.528 0.398 1.169 1.00 0.00 H new ATOM 0 HA HIS A 62 -7.757 1.425 1.434 1.00 0.00 H new ATOM 0 HB2 HIS A 62 -7.953 -0.817 0.479 1.00 0.00 H new ATOM 0 HB3 HIS A 62 -9.282 -0.343 -0.560 1.00 0.00 H new ATOM 0 HD1 HIS A 62 -5.683 -0.403 -0.449 1.00 0.00 H new ATOM 0 HD2 HIS A 62 -8.525 1.498 -2.676 1.00 0.00 H new ATOM 0 HE1 HIS A 62 -4.478 0.620 -2.308 1.00 0.00 H new ATOM 381 N LYS A 63 -9.976 2.589 -0.719 1.00 0.00 N ATOM 382 CA LYS A 63 -10.230 3.770 -1.592 1.00 0.00 C ATOM 383 C LYS A 63 -10.485 5.028 -0.749 1.00 0.00 C ATOM 384 O LYS A 63 -9.956 6.083 -1.034 1.00 0.00 O ATOM 385 CB LYS A 63 -11.481 3.456 -2.487 1.00 0.00 C ATOM 386 CG LYS A 63 -11.235 3.906 -3.951 1.00 0.00 C ATOM 387 CD LYS A 63 -11.320 5.449 -4.058 1.00 0.00 C ATOM 388 CE LYS A 63 -12.778 5.879 -4.290 1.00 0.00 C ATOM 389 NZ LYS A 63 -12.958 7.316 -3.945 1.00 0.00 N ATOM 0 H LYS A 63 -10.742 1.919 -0.649 1.00 0.00 H new ATOM 0 HA LYS A 63 -9.356 3.961 -2.215 1.00 0.00 H new ATOM 0 HB2 LYS A 63 -11.694 2.387 -2.461 1.00 0.00 H new ATOM 0 HB3 LYS A 63 -12.358 3.966 -2.087 1.00 0.00 H new ATOM 0 HG2 LYS A 63 -10.255 3.565 -4.284 1.00 0.00 H new ATOM 0 HG3 LYS A 63 -11.973 3.447 -4.609 1.00 0.00 H new ATOM 0 HD2 LYS A 63 -10.938 5.907 -3.146 1.00 0.00 H new ATOM 0 HD3 LYS A 63 -10.693 5.800 -4.878 1.00 0.00 H new ATOM 0 HE2 LYS A 63 -13.051 5.712 -5.332 1.00 0.00 H new ATOM 0 HE3 LYS A 63 -13.445 5.267 -3.683 1.00 0.00 H new ATOM 0 HZ1 LYS A 63 -13.948 7.591 -4.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 63 -12.717 7.466 -2.945 1.00 0.00 H new ATOM 0 HZ3 LYS A 63 -12.335 7.897 -4.542 1.00 0.00 H new ATOM 403 N LYS A 64 -11.286 4.891 0.272 1.00 0.00 N ATOM 404 CA LYS A 64 -11.577 6.071 1.131 1.00 0.00 C ATOM 405 C LYS A 64 -10.290 6.819 1.486 1.00 0.00 C ATOM 406 O LYS A 64 -10.330 7.944 1.944 1.00 0.00 O ATOM 407 CB LYS A 64 -12.240 5.576 2.428 1.00 0.00 C ATOM 408 CG LYS A 64 -13.698 5.214 2.140 1.00 0.00 C ATOM 409 CD LYS A 64 -14.377 4.801 3.448 1.00 0.00 C ATOM 410 CE LYS A 64 -15.882 4.661 3.209 1.00 0.00 C ATOM 411 NZ LYS A 64 -16.517 6.001 3.076 1.00 0.00 N ATOM 0 H LYS A 64 -11.746 4.023 0.546 1.00 0.00 H new ATOM 0 HA LYS A 64 -12.235 6.751 0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 64 -11.707 4.708 2.815 1.00 0.00 H new ATOM 0 HB3 LYS A 64 -12.189 6.349 3.195 1.00 0.00 H new ATOM 0 HG2 LYS A 64 -14.217 6.065 1.699 1.00 0.00 H new ATOM 0 HG3 LYS A 64 -13.748 4.400 1.417 1.00 0.00 H new ATOM 0 HD2 LYS A 64 -13.964 3.858 3.805 1.00 0.00 H new ATOM 0 HD3 LYS A 64 -14.187 5.545 4.222 1.00 0.00 H new ATOM 0 HE2 LYS A 64 -16.060 4.077 2.306 1.00 0.00 H new ATOM 0 HE3 LYS A 64 -16.338 4.117 4.036 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 -17.545 5.912 3.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 -16.133 6.641 3.800 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 -16.317 6.388 2.131 1.00 0.00 H new