USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 12 CYS SG : rot 80:sc= 1.74 USER MOD Set 1.2: A 15 CYS SG : rot 170:sc= -3.68! USER MOD Set 1.3: A 28 HIS : no HD1:sc= -1.85 K(o=-4.6,f=-8.2) USER MOD Set 1.4: A 29 MET CE :methyl -165:sc= -0.852 (180deg=-1.68) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -137:sc= -0.274 (180deg=-1.08) USER MOD Single : A 13 SER OG : rot -45:sc= 0.129 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 150:sc= 0 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= -0.0736 USER MOD Single : A 24 ASN : amide:sc= -0.0466 K(o=-0.047,f=-1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 ASN : amide:sc= -0.164 K(o=-0.16,f=-1.9!) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.743 -13.621 0.353 1.00 0.00 N ATOM 67 CA LYS A 8 -4.145 -12.226 0.486 1.00 0.00 C ATOM 68 C LYS A 8 -4.334 -11.581 -0.883 1.00 0.00 C ATOM 69 O LYS A 8 -3.614 -11.873 -1.838 1.00 0.00 O ATOM 70 CB LYS A 8 -3.101 -11.448 1.289 1.00 0.00 C ATOM 71 CG LYS A 8 -3.110 -11.770 2.774 1.00 0.00 C ATOM 72 CD LYS A 8 -2.259 -12.990 3.085 1.00 0.00 C ATOM 73 CE LYS A 8 -0.783 -12.632 3.169 1.00 0.00 C ATOM 74 NZ LYS A 8 -0.007 -13.652 3.926 1.00 0.00 N ATOM 0 HA LYS A 8 -5.097 -12.197 1.016 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.111 -11.662 0.886 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.275 -10.380 1.156 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.738 -10.913 3.335 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.134 -11.946 3.103 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.582 -13.430 4.029 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.408 -13.745 2.314 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.374 -12.538 2.163 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -0.672 -11.660 3.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.994 -13.371 3.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.380 -13.724 4.894 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -0.092 -14.574 3.453 1.00 0.00 H new ATOM 88 N PRO A 9 -5.323 -10.680 -0.982 1.00 0.00 N ATOM 89 CA PRO A 9 -5.627 -9.973 -2.230 1.00 0.00 C ATOM 90 C PRO A 9 -4.542 -8.969 -2.607 1.00 0.00 C ATOM 91 O PRO A 9 -4.151 -8.870 -3.770 1.00 0.00 O ATOM 92 CB PRO A 9 -6.939 -9.250 -1.917 1.00 0.00 C ATOM 93 CG PRO A 9 -6.934 -9.080 -0.437 1.00 0.00 C ATOM 94 CD PRO A 9 -6.220 -10.282 0.115 1.00 0.00 C ATOM 0 HA PRO A 9 -5.691 -10.654 -3.079 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.992 -8.288 -2.426 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.800 -9.832 -2.246 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.426 -8.159 -0.152 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.950 -9.017 -0.048 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.664 -10.038 1.020 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.917 -11.079 0.374 1.00 0.00 H new ATOM 102 N PHE A 10 -4.060 -8.226 -1.616 1.00 0.00 N ATOM 103 CA PHE A 10 -3.020 -7.230 -1.844 1.00 0.00 C ATOM 104 C PHE A 10 -1.772 -7.550 -1.028 1.00 0.00 C ATOM 105 O PHE A 10 -1.792 -7.508 0.203 1.00 0.00 O ATOM 106 CB PHE A 10 -3.535 -5.834 -1.485 1.00 0.00 C ATOM 107 CG PHE A 10 -4.906 -5.543 -2.025 1.00 0.00 C ATOM 108 CD1 PHE A 10 -5.069 -5.056 -3.312 1.00 0.00 C ATOM 109 CD2 PHE A 10 -6.031 -5.755 -1.245 1.00 0.00 C ATOM 110 CE1 PHE A 10 -6.329 -4.788 -3.812 1.00 0.00 C ATOM 111 CE2 PHE A 10 -7.294 -5.489 -1.740 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.443 -5.003 -3.025 1.00 0.00 C ATOM 0 H PHE A 10 -4.373 -8.295 -0.648 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.756 -7.252 -2.901 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.551 -5.729 -0.400 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.837 -5.089 -1.867 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -4.201 -4.884 -3.931 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.920 -6.132 -0.239 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.442 -4.411 -4.818 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -8.164 -5.661 -1.123 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.429 -4.792 -3.413 1.00 0.00 H new ATOM 122 N LYS A 11 -0.685 -7.869 -1.722 1.00 0.00 N ATOM 123 CA LYS A 11 0.575 -8.196 -1.064 1.00 0.00 C ATOM 124 C LYS A 11 1.685 -7.252 -1.515 1.00 0.00 C ATOM 125 O LYS A 11 2.174 -7.346 -2.641 1.00 0.00 O ATOM 126 CB LYS A 11 0.969 -9.644 -1.363 1.00 0.00 C ATOM 127 CG LYS A 11 1.764 -10.301 -0.247 1.00 0.00 C ATOM 128 CD LYS A 11 3.186 -9.769 -0.188 1.00 0.00 C ATOM 129 CE LYS A 11 4.105 -10.528 -1.133 1.00 0.00 C ATOM 130 NZ LYS A 11 4.088 -11.993 -0.865 1.00 0.00 N ATOM 0 H LYS A 11 -0.651 -7.908 -2.741 1.00 0.00 H new ATOM 0 HA LYS A 11 0.437 -8.078 0.011 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.066 -10.227 -1.546 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.557 -9.670 -2.280 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.268 -10.124 0.707 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.784 -11.380 -0.400 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.190 -8.710 -0.447 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.564 -9.850 0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.799 -10.344 -2.163 1.00 0.00 H new ATOM 0 HE3 LYS A 11 5.123 -10.152 -1.030 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.059 -12.364 -0.902 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.686 -12.169 0.078 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 3.507 -12.471 -1.584 1.00 0.00 H new ATOM 144 N CYS A 12 2.080 -6.344 -0.629 1.00 0.00 N ATOM 145 CA CYS A 12 3.133 -5.384 -0.934 1.00 0.00 C ATOM 146 C CYS A 12 4.191 -6.007 -1.841 1.00 0.00 C ATOM 147 O CYS A 12 4.649 -7.124 -1.601 1.00 0.00 O ATOM 148 CB CYS A 12 3.784 -4.881 0.356 1.00 0.00 C ATOM 149 SG CYS A 12 4.935 -3.490 0.115 1.00 0.00 S ATOM 0 H CYS A 12 1.686 -6.253 0.307 1.00 0.00 H new ATOM 0 HA CYS A 12 2.681 -4.541 -1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.001 -4.575 1.050 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.321 -5.706 0.825 1.00 0.00 H new ATOM 0 HG CYS A 12 4.261 -2.385 -0.003 1.00 0.00 H new ATOM 154 N SER A 13 4.573 -5.276 -2.884 1.00 0.00 N ATOM 155 CA SER A 13 5.574 -5.758 -3.829 1.00 0.00 C ATOM 156 C SER A 13 6.983 -5.448 -3.333 1.00 0.00 C ATOM 157 O SER A 13 7.968 -5.705 -4.026 1.00 0.00 O ATOM 158 CB SER A 13 5.354 -5.124 -5.204 1.00 0.00 C ATOM 159 OG SER A 13 6.011 -5.865 -6.218 1.00 0.00 O ATOM 0 H SER A 13 4.205 -4.349 -3.096 1.00 0.00 H new ATOM 0 HA SER A 13 5.467 -6.839 -3.914 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.286 -5.075 -5.419 1.00 0.00 H new ATOM 0 HB3 SER A 13 5.726 -4.099 -5.199 1.00 0.00 H new ATOM 0 HG SER A 13 6.916 -6.095 -5.921 1.00 0.00 H new ATOM 165 N LEU A 14 7.071 -4.893 -2.129 1.00 0.00 N ATOM 166 CA LEU A 14 8.359 -4.547 -1.538 1.00 0.00 C ATOM 167 C LEU A 14 8.719 -5.512 -0.413 1.00 0.00 C ATOM 168 O LEU A 14 9.818 -6.068 -0.385 1.00 0.00 O ATOM 169 CB LEU A 14 8.330 -3.114 -1.006 1.00 0.00 C ATOM 170 CG LEU A 14 7.596 -2.090 -1.873 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.503 -0.752 -1.157 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.296 -1.931 -3.216 1.00 0.00 C ATOM 0 H LEU A 14 6.266 -4.673 -1.543 1.00 0.00 H new ATOM 0 HA LEU A 14 9.119 -4.624 -2.315 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.867 -3.123 -0.019 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.358 -2.777 -0.872 1.00 0.00 H new ATOM 0 HG LEU A 14 6.584 -2.453 -2.053 1.00 0.00 H new ATOM 0 HD11 LEU A 14 6.978 -0.037 -1.790 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.958 -0.877 -0.221 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.506 -0.382 -0.946 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.761 -1.199 -3.821 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.319 -1.591 -3.055 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.310 -2.890 -3.735 1.00 0.00 H new ATOM 184 N CYS A 15 7.786 -5.709 0.512 1.00 0.00 N ATOM 185 CA CYS A 15 8.003 -6.608 1.639 1.00 0.00 C ATOM 186 C CYS A 15 6.902 -7.663 1.713 1.00 0.00 C ATOM 187 O CYS A 15 6.040 -7.736 0.838 1.00 0.00 O ATOM 188 CB CYS A 15 8.055 -5.817 2.947 1.00 0.00 C ATOM 189 SG CYS A 15 6.471 -5.049 3.415 1.00 0.00 S ATOM 0 H CYS A 15 6.871 -5.258 0.503 1.00 0.00 H new ATOM 0 HA CYS A 15 8.957 -7.113 1.490 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.375 -6.482 3.749 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.812 -5.038 2.858 1.00 0.00 H new ATOM 0 HG CYS A 15 6.554 -4.587 4.627 1.00 0.00 H new ATOM 194 N GLU A 16 6.939 -8.476 2.764 1.00 0.00 N ATOM 195 CA GLU A 16 5.945 -9.526 2.952 1.00 0.00 C ATOM 196 C GLU A 16 4.694 -8.976 3.631 1.00 0.00 C ATOM 197 O GLU A 16 3.957 -9.712 4.288 1.00 0.00 O ATOM 198 CB GLU A 16 6.530 -10.670 3.783 1.00 0.00 C ATOM 199 CG GLU A 16 5.718 -11.952 3.710 1.00 0.00 C ATOM 200 CD GLU A 16 6.362 -13.094 4.472 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.608 -13.157 4.507 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.618 -13.925 5.034 1.00 0.00 O ATOM 0 H GLU A 16 7.646 -8.428 3.498 1.00 0.00 H new ATOM 0 HA GLU A 16 5.666 -9.907 1.970 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.545 -10.873 3.442 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.600 -10.353 4.824 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.721 -11.769 4.111 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.594 -12.241 2.666 1.00 0.00 H new ATOM 209 N TYR A 17 4.462 -7.678 3.469 1.00 0.00 N ATOM 210 CA TYR A 17 3.303 -7.028 4.069 1.00 0.00 C ATOM 211 C TYR A 17 2.076 -7.167 3.173 1.00 0.00 C ATOM 212 O TYR A 17 2.116 -6.828 1.990 1.00 0.00 O ATOM 213 CB TYR A 17 3.597 -5.549 4.324 1.00 0.00 C ATOM 214 CG TYR A 17 2.442 -4.802 4.952 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.374 -4.361 4.180 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.419 -4.536 6.315 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.316 -3.677 4.748 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.365 -3.854 6.892 1.00 0.00 C ATOM 219 CZ TYR A 17 0.316 -3.426 6.105 1.00 0.00 C ATOM 220 OH TYR A 17 -0.735 -2.746 6.676 1.00 0.00 O ATOM 0 H TYR A 17 5.061 -7.055 2.927 1.00 0.00 H new ATOM 0 HA TYR A 17 3.094 -7.519 5.019 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.468 -5.467 4.974 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.858 -5.071 3.380 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.371 -4.556 3.118 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.239 -4.868 6.934 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.506 -3.341 4.133 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.362 -3.657 7.954 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.580 -2.654 7.639 1.00 0.00 H new ATOM 230 N ALA A 18 0.986 -7.668 3.746 1.00 0.00 N ATOM 231 CA ALA A 18 -0.253 -7.849 3.001 1.00 0.00 C ATOM 232 C ALA A 18 -1.467 -7.538 3.871 1.00 0.00 C ATOM 233 O ALA A 18 -1.403 -7.622 5.098 1.00 0.00 O ATOM 234 CB ALA A 18 -0.340 -9.268 2.458 1.00 0.00 C ATOM 0 H ALA A 18 0.937 -7.955 4.723 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.250 -7.151 2.164 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.271 -9.389 1.904 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.504 -9.456 1.795 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.316 -9.977 3.286 1.00 0.00 H new ATOM 240 N THR A 19 -2.573 -7.178 3.228 1.00 0.00 N ATOM 241 CA THR A 19 -3.801 -6.853 3.943 1.00 0.00 C ATOM 242 C THR A 19 -5.022 -7.027 3.046 1.00 0.00 C ATOM 243 O THR A 19 -4.994 -6.670 1.868 1.00 0.00 O ATOM 244 CB THR A 19 -3.773 -5.409 4.479 1.00 0.00 C ATOM 245 OG1 THR A 19 -4.961 -5.144 5.234 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.658 -4.410 3.337 1.00 0.00 C ATOM 0 H THR A 19 -2.644 -7.104 2.213 1.00 0.00 H new ATOM 0 HA THR A 19 -3.870 -7.543 4.784 1.00 0.00 H new ATOM 0 HB THR A 19 -2.901 -5.301 5.124 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.764 -4.487 5.934 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.640 -3.397 3.740 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.738 -4.596 2.782 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.513 -4.520 2.670 1.00 0.00 H new ATOM 254 N ARG A 20 -6.092 -7.576 3.612 1.00 0.00 N ATOM 255 CA ARG A 20 -7.323 -7.797 2.863 1.00 0.00 C ATOM 256 C ARG A 20 -7.875 -6.481 2.323 1.00 0.00 C ATOM 257 O ARG A 20 -8.323 -6.407 1.178 1.00 0.00 O ATOM 258 CB ARG A 20 -8.369 -8.476 3.749 1.00 0.00 C ATOM 259 CG ARG A 20 -8.251 -9.991 3.779 1.00 0.00 C ATOM 260 CD ARG A 20 -8.779 -10.617 2.497 1.00 0.00 C ATOM 261 NE ARG A 20 -10.210 -10.384 2.324 1.00 0.00 N ATOM 262 CZ ARG A 20 -10.820 -10.402 1.144 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.127 -10.642 0.039 1.00 0.00 N ATOM 264 NH2 ARG A 20 -12.126 -10.181 1.067 1.00 0.00 N ATOM 0 H ARG A 20 -6.131 -7.876 4.586 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.093 -8.448 2.019 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.276 -8.093 4.765 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.364 -8.204 3.396 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.208 -10.273 3.920 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.805 -10.383 4.632 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.239 -10.206 1.644 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.585 -11.690 2.511 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.772 -10.197 3.154 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.123 -10.813 0.094 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.598 -10.655 -0.866 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.663 -9.997 1.914 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -12.593 -10.195 0.160 1.00 0.00 H new ATOM 278 N SER A 21 -7.840 -5.445 3.154 1.00 0.00 N ATOM 279 CA SER A 21 -8.340 -4.133 2.762 1.00 0.00 C ATOM 280 C SER A 21 -7.228 -3.288 2.148 1.00 0.00 C ATOM 281 O SER A 21 -6.412 -2.702 2.860 1.00 0.00 O ATOM 282 CB SER A 21 -8.937 -3.409 3.971 1.00 0.00 C ATOM 283 OG SER A 21 -10.235 -3.895 4.266 1.00 0.00 O ATOM 0 H SER A 21 -7.470 -5.489 4.104 1.00 0.00 H new ATOM 0 HA SER A 21 -9.118 -4.278 2.013 1.00 0.00 H new ATOM 0 HB2 SER A 21 -8.289 -3.545 4.837 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.983 -2.338 3.772 1.00 0.00 H new ATOM 0 HG SER A 21 -10.594 -3.418 5.043 1.00 0.00 H new ATOM 289 N LYS A 22 -7.201 -3.231 0.821 1.00 0.00 N ATOM 290 CA LYS A 22 -6.191 -2.458 0.108 1.00 0.00 C ATOM 291 C LYS A 22 -6.013 -1.082 0.740 1.00 0.00 C ATOM 292 O LYS A 22 -4.918 -0.518 0.724 1.00 0.00 O ATOM 293 CB LYS A 22 -6.579 -2.309 -1.365 1.00 0.00 C ATOM 294 CG LYS A 22 -8.036 -1.932 -1.575 1.00 0.00 C ATOM 295 CD LYS A 22 -8.223 -0.425 -1.609 1.00 0.00 C ATOM 296 CE LYS A 22 -7.802 0.159 -2.949 1.00 0.00 C ATOM 297 NZ LYS A 22 -8.291 1.554 -3.125 1.00 0.00 N ATOM 0 H LYS A 22 -7.868 -3.711 0.217 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.244 -2.994 0.175 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.946 -1.549 -1.824 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.377 -3.247 -1.882 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.394 -2.365 -2.509 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -8.642 -2.357 -0.774 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.268 -0.183 -1.418 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.638 0.033 -0.811 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -6.715 0.143 -3.027 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.188 -0.465 -3.755 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -7.983 1.916 -4.050 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.330 1.566 -3.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -7.902 2.156 -2.371 1.00 0.00 H new ATOM 311 N SER A 23 -7.095 -0.546 1.296 1.00 0.00 N ATOM 312 CA SER A 23 -7.058 0.766 1.931 1.00 0.00 C ATOM 313 C SER A 23 -5.952 0.831 2.980 1.00 0.00 C ATOM 314 O SER A 23 -5.271 1.846 3.119 1.00 0.00 O ATOM 315 CB SER A 23 -8.408 1.081 2.578 1.00 0.00 C ATOM 316 OG SER A 23 -8.735 0.123 3.569 1.00 0.00 O ATOM 0 H SER A 23 -8.008 -1.000 1.319 1.00 0.00 H new ATOM 0 HA SER A 23 -6.849 1.509 1.161 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.378 2.075 3.025 1.00 0.00 H new ATOM 0 HB3 SER A 23 -9.185 1.099 1.814 1.00 0.00 H new ATOM 0 HG SER A 23 -9.601 0.348 3.968 1.00 0.00 H new ATOM 322 N ASN A 24 -5.779 -0.262 3.717 1.00 0.00 N ATOM 323 CA ASN A 24 -4.756 -0.331 4.754 1.00 0.00 C ATOM 324 C ASN A 24 -3.360 -0.379 4.139 1.00 0.00 C ATOM 325 O ASN A 24 -2.450 0.323 4.582 1.00 0.00 O ATOM 326 CB ASN A 24 -4.979 -1.559 5.639 1.00 0.00 C ATOM 327 CG ASN A 24 -4.491 -1.345 7.059 1.00 0.00 C ATOM 328 OD1 ASN A 24 -3.760 -0.394 7.339 1.00 0.00 O ATOM 329 ND2 ASN A 24 -4.894 -2.230 7.962 1.00 0.00 N ATOM 0 H ASN A 24 -6.334 -1.112 3.615 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.833 0.568 5.366 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -6.041 -1.803 5.656 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -4.462 -2.415 5.205 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.598 -2.138 8.934 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.500 -3.002 7.684 1.00 0.00 H new ATOM 336 N LEU A 25 -3.199 -1.212 3.117 1.00 0.00 N ATOM 337 CA LEU A 25 -1.914 -1.352 2.440 1.00 0.00 C ATOM 338 C LEU A 25 -1.412 -0.001 1.940 1.00 0.00 C ATOM 339 O LEU A 25 -0.259 0.368 2.167 1.00 0.00 O ATOM 340 CB LEU A 25 -2.036 -2.329 1.269 1.00 0.00 C ATOM 341 CG LEU A 25 -0.822 -2.424 0.345 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.432 -2.744 1.143 1.00 0.00 C ATOM 343 CD2 LEU A 25 -1.053 -3.473 -0.733 1.00 0.00 C ATOM 0 H LEU A 25 -3.941 -1.800 2.739 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.193 -1.743 3.158 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.241 -3.322 1.670 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.901 -2.042 0.671 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.682 -1.458 -0.140 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.286 -2.808 0.469 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.607 -1.957 1.877 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.303 -3.697 1.656 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.179 -3.527 -1.382 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.219 -4.444 -0.266 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.927 -3.201 -1.324 1.00 0.00 H new ATOM 355 N LYS A 26 -2.285 0.734 1.260 1.00 0.00 N ATOM 356 CA LYS A 26 -1.933 2.046 0.730 1.00 0.00 C ATOM 357 C LYS A 26 -1.201 2.877 1.779 1.00 0.00 C ATOM 358 O LYS A 26 -0.256 3.600 1.463 1.00 0.00 O ATOM 359 CB LYS A 26 -3.189 2.785 0.264 1.00 0.00 C ATOM 360 CG LYS A 26 -2.934 4.230 -0.129 1.00 0.00 C ATOM 361 CD LYS A 26 -4.156 5.099 0.120 1.00 0.00 C ATOM 362 CE LYS A 26 -4.289 5.467 1.589 1.00 0.00 C ATOM 363 NZ LYS A 26 -3.373 6.578 1.968 1.00 0.00 N ATOM 0 H LYS A 26 -3.243 0.443 1.063 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.269 1.900 -0.122 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.617 2.256 -0.587 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.932 2.760 1.061 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.088 4.619 0.438 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.660 4.279 -1.183 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.086 6.007 -0.479 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.052 4.571 -0.206 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.318 5.758 1.799 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.073 4.593 2.203 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.494 6.799 2.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.389 6.292 1.792 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.595 7.420 1.400 1.00 0.00 H new ATOM 377 N ALA A 27 -1.643 2.769 3.027 1.00 0.00 N ATOM 378 CA ALA A 27 -1.027 3.508 4.122 1.00 0.00 C ATOM 379 C ALA A 27 0.331 2.919 4.487 1.00 0.00 C ATOM 380 O ALA A 27 1.226 3.631 4.945 1.00 0.00 O ATOM 381 CB ALA A 27 -1.945 3.516 5.336 1.00 0.00 C ATOM 0 H ALA A 27 -2.426 2.177 3.305 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.871 4.535 3.792 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.472 4.071 6.146 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.891 3.991 5.074 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.131 2.491 5.659 1.00 0.00 H new ATOM 387 N HIS A 28 0.479 1.614 4.283 1.00 0.00 N ATOM 388 CA HIS A 28 1.729 0.929 4.591 1.00 0.00 C ATOM 389 C HIS A 28 2.815 1.301 3.586 1.00 0.00 C ATOM 390 O HIS A 28 3.960 1.551 3.959 1.00 0.00 O ATOM 391 CB HIS A 28 1.518 -0.586 4.594 1.00 0.00 C ATOM 392 CG HIS A 28 2.752 -1.363 4.254 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.641 -1.819 5.204 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.242 -1.766 3.058 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.625 -2.468 4.608 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.407 -2.451 3.306 1.00 0.00 N ATOM 0 H HIS A 28 -0.251 1.010 3.906 1.00 0.00 H new ATOM 0 HA HIS A 28 2.053 1.245 5.583 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.165 -0.893 5.578 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.733 -0.837 3.881 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.800 -1.583 2.090 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.465 -2.933 5.102 1.00 0.00 H new ATOM 0 HE2 HIS A 28 5.006 -2.877 2.599 1.00 0.00 H new ATOM 404 N MET A 29 2.446 1.334 2.310 1.00 0.00 N ATOM 405 CA MET A 29 3.389 1.676 1.251 1.00 0.00 C ATOM 406 C MET A 29 4.070 3.010 1.539 1.00 0.00 C ATOM 407 O MET A 29 5.266 3.171 1.302 1.00 0.00 O ATOM 408 CB MET A 29 2.673 1.737 -0.099 1.00 0.00 C ATOM 409 CG MET A 29 1.950 0.449 -0.463 1.00 0.00 C ATOM 410 SD MET A 29 3.054 -0.976 -0.514 1.00 0.00 S ATOM 411 CE MET A 29 4.209 -0.464 -1.783 1.00 0.00 C ATOM 0 H MET A 29 1.502 1.128 1.984 1.00 0.00 H new ATOM 0 HA MET A 29 4.152 0.899 1.214 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.954 2.556 -0.083 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.401 1.968 -0.877 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.158 0.264 0.262 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.471 0.568 -1.435 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.785 -1.326 -2.120 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.661 -0.043 -2.626 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.885 0.289 -1.377 1.00 0.00 H new ATOM 421 N ASN A 30 3.299 3.964 2.051 1.00 0.00 N ATOM 422 CA ASN A 30 3.828 5.285 2.371 1.00 0.00 C ATOM 423 C ASN A 30 5.080 5.175 3.237 1.00 0.00 C ATOM 424 O ASN A 30 6.087 5.832 2.976 1.00 0.00 O ATOM 425 CB ASN A 30 2.768 6.121 3.091 1.00 0.00 C ATOM 426 CG ASN A 30 1.910 6.920 2.129 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.336 7.241 1.020 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.693 7.243 2.550 1.00 0.00 N ATOM 0 H ASN A 30 2.306 3.847 2.253 1.00 0.00 H new ATOM 0 HA ASN A 30 4.097 5.778 1.436 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.130 5.463 3.682 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.257 6.801 3.788 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.070 7.778 1.946 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.381 6.956 3.478 1.00 0.00 H new ATOM 435 N ARG A 31 5.007 4.339 4.268 1.00 0.00 N ATOM 436 CA ARG A 31 6.134 4.143 5.173 1.00 0.00 C ATOM 437 C ARG A 31 7.416 3.868 4.393 1.00 0.00 C ATOM 438 O ARG A 31 8.431 4.537 4.589 1.00 0.00 O ATOM 439 CB ARG A 31 5.849 2.986 6.132 1.00 0.00 C ATOM 440 CG ARG A 31 4.796 3.308 7.179 1.00 0.00 C ATOM 441 CD ARG A 31 4.201 2.044 7.778 1.00 0.00 C ATOM 442 NE ARG A 31 5.204 1.244 8.476 1.00 0.00 N ATOM 443 CZ ARG A 31 4.905 0.279 9.338 1.00 0.00 C ATOM 444 NH1 ARG A 31 3.638 -0.006 9.607 1.00 0.00 N ATOM 445 NH2 ARG A 31 5.874 -0.405 9.934 1.00 0.00 N ATOM 0 H ARG A 31 4.180 3.787 4.497 1.00 0.00 H new ATOM 0 HA ARG A 31 6.269 5.058 5.749 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.523 2.120 5.556 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.775 2.705 6.634 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.241 3.912 7.970 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.004 3.906 6.728 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.404 2.312 8.472 1.00 0.00 H new ATOM 0 HD3 ARG A 31 3.747 1.447 6.987 1.00 0.00 H new ATOM 0 HE ARG A 31 6.188 1.437 8.291 1.00 0.00 H new ATOM 0 HH11 ARG A 31 2.890 0.517 9.151 1.00 0.00 H new ATOM 0 HH12 ARG A 31 3.412 -0.748 10.270 1.00 0.00 H new ATOM 0 HH21 ARG A 31 6.850 -0.190 9.730 1.00 0.00 H new ATOM 0 HH22 ARG A 31 5.643 -1.146 10.596 1.00 0.00 H new