USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 NoAdj-H: A 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Set 1.1: A 2 LYS NZ :NH3+ -165:sc= 0.957 (180deg=0) USER MOD Set 1.2: A 9 SER OG : rot 180:sc= 0.84 USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -147:sc= 0.698 USER MOD Single : A 17 SER OG : rot -50:sc= 2.16 USER MOD Single : A 20 GLN : amide:sc= -0.0177 X(o=-0.018,f=-0.077) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0554! X(o=-0.055!,f=-0.058) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 9.154 -2.561 2.635 1.00 0.00 C HETATM 2 O ACE A 0 10.111 -2.388 1.887 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.365 -3.224 3.994 1.00 0.00 C HETATM 0 H1 ACE A 0 9.056 -2.540 4.784 1.00 0.00 H new HETATM 0 H2 ACE A 0 8.771 -4.136 4.050 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.419 -3.470 4.119 1.00 0.00 H new ATOM 7 N TYR A 1 7.923 -2.183 2.281 1.00 0.00 N ATOM 8 CA TYR A 1 6.693 -2.331 3.047 1.00 0.00 C ATOM 9 C TYR A 1 5.719 -3.230 2.285 1.00 0.00 C ATOM 10 O TYR A 1 5.710 -3.239 1.055 1.00 0.00 O ATOM 11 CB TYR A 1 6.051 -0.955 3.268 1.00 0.00 C ATOM 12 CG TYR A 1 6.891 0.005 4.087 1.00 0.00 C ATOM 13 CD1 TYR A 1 6.891 -0.086 5.491 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.662 0.995 3.451 1.00 0.00 C ATOM 15 CE1 TYR A 1 7.635 0.827 6.258 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.388 1.920 4.219 1.00 0.00 C ATOM 17 CZ TYR A 1 8.380 1.834 5.620 1.00 0.00 C ATOM 18 OH TYR A 1 9.065 2.754 6.355 1.00 0.00 O ATOM 0 H TYR A 1 7.753 -1.732 1.382 1.00 0.00 H new ATOM 0 HA TYR A 1 6.924 -2.781 4.012 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.847 -0.503 2.297 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.090 -1.092 3.764 1.00 0.00 H new ATOM 0 HD1 TYR A 1 6.318 -0.859 5.981 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.696 1.044 2.373 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.634 0.755 7.336 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.954 2.699 3.730 1.00 0.00 H new ATOM 0 HH TYR A 1 9.526 3.376 5.754 1.00 0.00 H new ATOM 28 N LYS A 2 4.891 -3.968 3.031 1.00 0.00 N ATOM 29 CA LYS A 2 3.859 -4.851 2.513 1.00 0.00 C ATOM 30 C LYS A 2 2.515 -4.242 2.903 1.00 0.00 C ATOM 31 O LYS A 2 2.336 -3.822 4.045 1.00 0.00 O ATOM 32 CB LYS A 2 3.999 -6.255 3.118 1.00 0.00 C ATOM 33 CG LYS A 2 5.255 -7.003 2.649 1.00 0.00 C ATOM 34 CD LYS A 2 5.174 -7.402 1.167 1.00 0.00 C ATOM 35 CE LYS A 2 6.286 -8.398 0.821 1.00 0.00 C ATOM 36 NZ LYS A 2 6.217 -8.804 -0.592 1.00 0.00 N ATOM 0 H LYS A 2 4.928 -3.961 4.050 1.00 0.00 H new ATOM 0 HA LYS A 2 3.944 -4.950 1.431 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.020 -6.173 4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.118 -6.843 2.859 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.131 -6.373 2.807 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.392 -7.897 3.257 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.201 -7.846 0.956 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.263 -6.515 0.540 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.257 -7.948 1.026 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.201 -9.278 1.459 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.802 -9.651 -0.739 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.231 -9.016 -0.844 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 6.569 -8.032 -1.193 1.00 0.00 H new ATOM 50 N CYS A 3 1.577 -4.184 1.960 1.00 0.00 N ATOM 51 CA CYS A 3 0.250 -3.619 2.180 1.00 0.00 C ATOM 52 C CYS A 3 -0.615 -4.432 3.151 1.00 0.00 C ATOM 53 O CYS A 3 -1.534 -3.879 3.752 1.00 0.00 O ATOM 54 CB CYS A 3 -0.428 -3.410 0.824 1.00 0.00 C ATOM 55 SG CYS A 3 -2.221 -3.548 0.838 1.00 0.00 S ATOM 0 H CYS A 3 1.720 -4.532 1.012 1.00 0.00 H new ATOM 0 HA CYS A 3 0.370 -2.657 2.678 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.158 -2.423 0.449 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.028 -4.139 0.119 1.00 0.00 H new ATOM 60 N GLY A 4 -0.366 -5.733 3.324 1.00 0.00 N ATOM 61 CA GLY A 4 -1.148 -6.550 4.252 1.00 0.00 C ATOM 62 C GLY A 4 -2.470 -6.998 3.625 1.00 0.00 C ATOM 63 O GLY A 4 -2.805 -8.178 3.647 1.00 0.00 O ATOM 0 H GLY A 4 0.370 -6.241 2.834 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.568 -7.425 4.546 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.349 -5.981 5.160 1.00 0.00 H new ATOM 67 N LEU A 5 -3.222 -6.056 3.049 1.00 0.00 N ATOM 68 CA LEU A 5 -4.491 -6.347 2.387 1.00 0.00 C ATOM 69 C LEU A 5 -4.237 -7.060 1.053 1.00 0.00 C ATOM 70 O LEU A 5 -5.122 -7.734 0.531 1.00 0.00 O ATOM 71 CB LEU A 5 -5.279 -5.050 2.145 1.00 0.00 C ATOM 72 CG LEU A 5 -5.466 -4.177 3.397 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.002 -2.809 2.971 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.431 -4.826 4.395 1.00 0.00 C ATOM 0 H LEU A 5 -2.965 -5.069 3.030 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.079 -6.999 3.034 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.766 -4.465 1.382 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.260 -5.305 1.745 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.501 -4.068 3.893 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.138 -2.181 3.852 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.292 -2.335 2.294 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -6.958 -2.935 2.463 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.540 -4.182 5.268 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.404 -4.965 3.923 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.037 -5.794 4.705 1.00 0.00 H new ATOM 86 N CYS A 6 -3.026 -6.919 0.503 1.00 0.00 N ATOM 87 CA CYS A 6 -2.565 -7.531 -0.722 1.00 0.00 C ATOM 88 C CYS A 6 -1.042 -7.467 -0.625 1.00 0.00 C ATOM 89 O CYS A 6 -0.463 -6.399 -0.447 1.00 0.00 O ATOM 90 CB CYS A 6 -3.156 -6.863 -1.973 1.00 0.00 C ATOM 91 SG CYS A 6 -2.478 -5.272 -2.501 1.00 0.00 S ATOM 0 H CYS A 6 -2.308 -6.338 0.936 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.901 -8.562 -0.833 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.050 -7.561 -2.803 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.224 -6.729 -1.804 1.00 0.00 H new ATOM 96 N GLU A 7 -0.388 -8.622 -0.671 1.00 0.00 N ATOM 97 CA GLU A 7 1.058 -8.759 -0.513 1.00 0.00 C ATOM 98 C GLU A 7 1.849 -8.275 -1.729 1.00 0.00 C ATOM 99 O GLU A 7 2.544 -9.042 -2.390 1.00 0.00 O ATOM 100 CB GLU A 7 1.410 -10.200 -0.104 1.00 0.00 C ATOM 101 CG GLU A 7 1.177 -10.458 1.394 1.00 0.00 C ATOM 102 CD GLU A 7 -0.184 -9.978 1.885 1.00 0.00 C ATOM 103 OE1 GLU A 7 -1.169 -10.707 1.645 1.00 0.00 O ATOM 104 OE2 GLU A 7 -0.206 -8.860 2.446 1.00 0.00 O ATOM 0 H GLU A 7 -0.860 -9.513 -0.823 1.00 0.00 H new ATOM 0 HA GLU A 7 1.366 -8.093 0.293 1.00 0.00 H new ATOM 0 HB2 GLU A 7 0.809 -10.897 -0.688 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.454 -10.399 -0.346 1.00 0.00 H new ATOM 0 HG2 GLU A 7 1.270 -11.526 1.590 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.959 -9.959 1.967 1.00 0.00 H new ATOM 111 N ARG A 8 1.758 -6.974 -1.985 1.00 0.00 N ATOM 112 CA ARG A 8 2.507 -6.276 -3.012 1.00 0.00 C ATOM 113 C ARG A 8 3.604 -5.511 -2.264 1.00 0.00 C ATOM 114 O ARG A 8 3.390 -5.082 -1.128 1.00 0.00 O ATOM 115 CB ARG A 8 1.574 -5.369 -3.821 1.00 0.00 C ATOM 116 CG ARG A 8 0.530 -6.192 -4.584 1.00 0.00 C ATOM 117 CD ARG A 8 -0.335 -5.294 -5.474 1.00 0.00 C ATOM 118 NE ARG A 8 0.437 -4.759 -6.603 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.080 -4.051 -7.615 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.378 -3.738 -7.626 1.00 0.00 N ATOM 121 NH2 ARG A 8 0.704 -3.660 -8.618 1.00 0.00 N ATOM 0 H ARG A 8 1.136 -6.358 -1.461 1.00 0.00 H new ATOM 0 HA ARG A 8 2.956 -6.945 -3.746 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.072 -4.669 -3.153 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.158 -4.775 -4.524 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.030 -6.943 -5.196 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -0.103 -6.728 -3.877 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -1.186 -5.862 -5.849 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.737 -4.471 -4.883 1.00 0.00 H new ATOM 0 HE ARG A 8 1.441 -4.940 -6.617 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -1.982 -4.038 -6.861 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -1.766 -3.198 -8.400 1.00 0.00 H new ATOM 0 HH21 ARG A 8 1.695 -3.900 -8.614 1.00 0.00 H new ATOM 0 HH22 ARG A 8 0.313 -3.121 -9.390 1.00 0.00 H new ATOM 135 N SER A 9 4.779 -5.368 -2.882 1.00 0.00 N ATOM 136 CA SER A 9 5.930 -4.714 -2.270 1.00 0.00 C ATOM 137 C SER A 9 5.972 -3.231 -2.629 1.00 0.00 C ATOM 138 O SER A 9 5.950 -2.890 -3.809 1.00 0.00 O ATOM 139 CB SER A 9 7.213 -5.409 -2.736 1.00 0.00 C ATOM 140 OG SER A 9 7.138 -6.792 -2.453 1.00 0.00 O ATOM 0 H SER A 9 4.956 -5.706 -3.828 1.00 0.00 H new ATOM 0 HA SER A 9 5.844 -4.792 -1.186 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.353 -5.254 -3.806 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.077 -4.972 -2.235 1.00 0.00 H new ATOM 0 HG SER A 9 7.960 -7.233 -2.754 1.00 0.00 H new ATOM 146 N PHE A 10 6.044 -2.363 -1.617 1.00 0.00 N ATOM 147 CA PHE A 10 6.103 -0.917 -1.772 1.00 0.00 C ATOM 148 C PHE A 10 7.412 -0.415 -1.186 1.00 0.00 C ATOM 149 O PHE A 10 7.657 -0.582 0.005 1.00 0.00 O ATOM 150 CB PHE A 10 4.921 -0.290 -1.042 1.00 0.00 C ATOM 151 CG PHE A 10 3.599 -0.733 -1.625 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.159 -0.154 -2.828 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.946 -1.872 -1.119 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.095 -0.731 -3.537 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.872 -2.439 -1.819 1.00 0.00 C ATOM 156 CZ PHE A 10 1.474 -1.895 -3.051 1.00 0.00 C ATOM 0 H PHE A 10 6.063 -2.660 -0.642 1.00 0.00 H new ATOM 0 HA PHE A 10 6.054 -0.644 -2.826 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.961 -0.560 0.013 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.996 0.796 -1.096 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.640 0.736 -3.207 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.273 -2.311 -0.188 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.753 -0.281 -4.457 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.351 -3.293 -1.411 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.692 -2.370 -3.624 1.00 0.00 H new ATOM 166 N VAL A 11 8.247 0.197 -2.022 1.00 0.00 N ATOM 167 CA VAL A 11 9.547 0.713 -1.613 1.00 0.00 C ATOM 168 C VAL A 11 9.446 1.726 -0.468 1.00 0.00 C ATOM 169 O VAL A 11 10.317 1.762 0.397 1.00 0.00 O ATOM 170 CB VAL A 11 10.301 1.286 -2.827 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.622 0.162 -3.815 1.00 0.00 C ATOM 172 CG2 VAL A 11 9.533 2.393 -3.567 1.00 0.00 C ATOM 0 H VAL A 11 8.037 0.349 -3.009 1.00 0.00 H new ATOM 0 HA VAL A 11 10.123 -0.123 -1.217 1.00 0.00 H new ATOM 0 HB VAL A 11 11.211 1.737 -2.432 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.156 0.572 -4.672 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.244 -0.587 -3.325 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.695 -0.301 -4.153 1.00 0.00 H new ATOM 0 HG21 VAL A 11 10.127 2.747 -4.410 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.585 1.997 -3.932 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.341 3.221 -2.885 1.00 0.00 H new ATOM 182 N GLU A 12 8.392 2.550 -0.470 1.00 0.00 N ATOM 183 CA GLU A 12 8.175 3.577 0.537 1.00 0.00 C ATOM 184 C GLU A 12 6.746 3.573 1.072 1.00 0.00 C ATOM 185 O GLU A 12 5.801 3.131 0.413 1.00 0.00 O ATOM 186 CB GLU A 12 8.447 4.959 -0.067 1.00 0.00 C ATOM 187 CG GLU A 12 9.913 5.196 -0.440 1.00 0.00 C ATOM 188 CD GLU A 12 10.147 6.574 -1.061 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.220 7.413 -0.982 1.00 0.00 O ATOM 190 OE2 GLU A 12 11.253 6.763 -1.609 1.00 0.00 O ATOM 0 H GLU A 12 7.662 2.516 -1.181 1.00 0.00 H new ATOM 0 HA GLU A 12 8.857 3.361 1.360 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.831 5.083 -0.958 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.135 5.723 0.645 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.532 5.094 0.451 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.235 4.426 -1.141 1.00 0.00 H new ATOM 197 N LYS A 13 6.605 4.122 2.280 1.00 0.00 N ATOM 198 CA LYS A 13 5.329 4.299 2.951 1.00 0.00 C ATOM 199 C LYS A 13 4.470 5.297 2.158 1.00 0.00 C ATOM 200 O LYS A 13 3.245 5.278 2.255 1.00 0.00 O ATOM 201 CB LYS A 13 5.591 4.741 4.397 1.00 0.00 C ATOM 202 CG LYS A 13 4.316 4.712 5.251 1.00 0.00 C ATOM 203 CD LYS A 13 4.584 5.087 6.716 1.00 0.00 C ATOM 204 CE LYS A 13 5.491 4.075 7.430 1.00 0.00 C ATOM 205 NZ LYS A 13 5.544 4.342 8.877 1.00 0.00 N ATOM 0 H LYS A 13 7.397 4.462 2.826 1.00 0.00 H new ATOM 0 HA LYS A 13 4.768 3.366 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.341 4.089 4.844 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.004 5.750 4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.584 5.402 4.830 1.00 0.00 H new ATOM 0 HG3 LYS A 13 3.876 3.716 5.208 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.046 6.074 6.756 1.00 0.00 H new ATOM 0 HD3 LYS A 13 3.635 5.157 7.248 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.121 3.064 7.257 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.496 4.123 7.011 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.163 3.644 9.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 5.919 5.298 9.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 4.587 4.272 9.278 1.00 0.00 H new ATOM 219 N SER A 14 5.101 6.156 1.349 1.00 0.00 N ATOM 220 CA SER A 14 4.405 7.104 0.497 1.00 0.00 C ATOM 221 C SER A 14 3.610 6.265 -0.501 1.00 0.00 C ATOM 222 O SER A 14 2.380 6.293 -0.520 1.00 0.00 O ATOM 223 CB SER A 14 5.454 7.983 -0.193 1.00 0.00 C ATOM 224 OG SER A 14 6.498 7.144 -0.656 1.00 0.00 O ATOM 0 H SER A 14 6.117 6.206 1.273 1.00 0.00 H new ATOM 0 HA SER A 14 3.729 7.765 1.040 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.007 8.527 -1.025 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.844 8.727 0.502 1.00 0.00 H new ATOM 0 HG SER A 14 7.349 7.628 -0.616 1.00 0.00 H new ATOM 230 N ALA A 15 4.333 5.489 -1.311 1.00 0.00 N ATOM 231 CA ALA A 15 3.746 4.579 -2.282 1.00 0.00 C ATOM 232 C ALA A 15 2.642 3.751 -1.621 1.00 0.00 C ATOM 233 O ALA A 15 1.565 3.609 -2.191 1.00 0.00 O ATOM 234 CB ALA A 15 4.826 3.691 -2.903 1.00 0.00 C ATOM 0 H ALA A 15 5.353 5.479 -1.307 1.00 0.00 H new ATOM 0 HA ALA A 15 3.295 5.156 -3.089 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.370 3.016 -3.627 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.566 4.315 -3.404 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.312 3.109 -2.121 1.00 0.00 H new ATOM 240 N LEU A 16 2.889 3.219 -0.418 1.00 0.00 N ATOM 241 CA LEU A 16 1.921 2.449 0.321 1.00 0.00 C ATOM 242 C LEU A 16 0.639 3.260 0.561 1.00 0.00 C ATOM 243 O LEU A 16 -0.450 2.822 0.187 1.00 0.00 O ATOM 244 CB LEU A 16 2.603 2.052 1.638 1.00 0.00 C ATOM 245 CG LEU A 16 2.029 0.823 2.327 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.523 0.895 2.501 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.312 -0.426 1.516 1.00 0.00 C ATOM 0 H LEU A 16 3.783 3.321 0.063 1.00 0.00 H new ATOM 0 HA LEU A 16 1.611 1.562 -0.232 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.661 1.876 1.441 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.543 2.895 2.327 1.00 0.00 H new ATOM 0 HG LEU A 16 2.509 0.788 3.305 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.171 -0.009 2.998 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.268 1.765 3.106 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.048 0.981 1.524 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.893 -1.294 2.026 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.857 -0.330 0.530 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.389 -0.553 1.408 1.00 0.00 H new ATOM 259 N SER A 17 0.755 4.438 1.188 1.00 0.00 N ATOM 260 CA SER A 17 -0.396 5.281 1.492 1.00 0.00 C ATOM 261 C SER A 17 -1.239 5.512 0.239 1.00 0.00 C ATOM 262 O SER A 17 -2.459 5.365 0.275 1.00 0.00 O ATOM 263 CB SER A 17 0.030 6.592 2.172 1.00 0.00 C ATOM 264 OG SER A 17 0.811 7.410 1.325 1.00 0.00 O ATOM 0 H SER A 17 1.647 4.827 1.495 1.00 0.00 H new ATOM 0 HA SER A 17 -1.027 4.758 2.211 1.00 0.00 H new ATOM 0 HB2 SER A 17 -0.858 7.141 2.485 1.00 0.00 H new ATOM 0 HB3 SER A 17 0.597 6.362 3.074 1.00 0.00 H new ATOM 0 HG SER A 17 1.534 6.878 0.932 1.00 0.00 H new ATOM 270 N ARG A 18 -0.587 5.853 -0.876 1.00 0.00 N ATOM 271 CA ARG A 18 -1.292 6.061 -2.131 1.00 0.00 C ATOM 272 C ARG A 18 -1.895 4.736 -2.609 1.00 0.00 C ATOM 273 O ARG A 18 -3.024 4.717 -3.099 1.00 0.00 O ATOM 274 CB ARG A 18 -0.363 6.673 -3.188 1.00 0.00 C ATOM 275 CG ARG A 18 -0.237 8.203 -3.069 1.00 0.00 C ATOM 276 CD ARG A 18 0.307 8.646 -1.708 1.00 0.00 C ATOM 277 NE ARG A 18 0.650 10.071 -1.684 1.00 0.00 N ATOM 278 CZ ARG A 18 1.243 10.672 -0.643 1.00 0.00 C ATOM 279 NH1 ARG A 18 1.471 10.008 0.495 1.00 0.00 N ATOM 280 NH2 ARG A 18 1.617 11.947 -0.744 1.00 0.00 N ATOM 0 H ARG A 18 0.423 5.989 -0.929 1.00 0.00 H new ATOM 0 HA ARG A 18 -2.104 6.771 -1.970 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.626 6.225 -3.097 1.00 0.00 H new ATOM 0 HB3 ARG A 18 -0.736 6.421 -4.181 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.421 8.572 -3.856 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.214 8.658 -3.231 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.436 8.440 -0.938 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.191 8.057 -1.463 1.00 0.00 H new ATOM 0 HE ARG A 18 0.425 10.635 -2.503 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.193 9.030 0.580 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.923 10.479 1.278 1.00 0.00 H new ATOM 0 HH21 ARG A 18 1.452 12.460 -1.610 1.00 0.00 H new ATOM 0 HH22 ARG A 18 2.069 12.410 0.045 1.00 0.00 H new ATOM 294 N HIS A 19 -1.174 3.619 -2.469 1.00 0.00 N ATOM 295 CA HIS A 19 -1.665 2.334 -2.920 1.00 0.00 C ATOM 296 C HIS A 19 -2.966 1.952 -2.213 1.00 0.00 C ATOM 297 O HIS A 19 -3.845 1.369 -2.849 1.00 0.00 O ATOM 298 CB HIS A 19 -0.569 1.277 -2.783 1.00 0.00 C ATOM 299 CG HIS A 19 -1.121 -0.109 -2.924 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.707 -0.637 -4.053 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.439 -0.915 -1.870 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.358 -1.751 -3.678 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.233 -1.944 -2.357 1.00 0.00 N ATOM 0 H HIS A 19 -0.247 3.590 -2.044 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.917 2.400 -3.979 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.196 1.444 -3.542 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.083 1.379 -1.813 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.656 -0.254 -4.997 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.130 -0.777 -0.844 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.905 -2.400 -4.346 1.00 0.00 H new ATOM 311 N GLN A 20 -3.121 2.270 -0.922 1.00 0.00 N ATOM 312 CA GLN A 20 -4.350 1.935 -0.219 1.00 0.00 C ATOM 313 C GLN A 20 -5.616 2.307 -0.978 1.00 0.00 C ATOM 314 O GLN A 20 -6.613 1.609 -0.820 1.00 0.00 O ATOM 315 CB GLN A 20 -4.391 2.577 1.163 1.00 0.00 C ATOM 316 CG GLN A 20 -3.274 2.062 2.064 1.00 0.00 C ATOM 317 CD GLN A 20 -3.304 0.553 2.225 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.990 0.026 3.095 1.00 0.00 O ATOM 319 NE2 GLN A 20 -2.567 -0.144 1.372 1.00 0.00 N ATOM 0 H GLN A 20 -2.420 2.750 -0.357 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.333 0.849 -0.128 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.307 3.659 1.063 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.355 2.374 1.629 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.311 2.361 1.650 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.358 2.530 3.045 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.012 0.338 0.665 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.555 -1.163 1.423 1.00 0.00 H new ATOM 328 N ARG A 21 -5.592 3.368 -1.790 1.00 0.00 N ATOM 329 CA ARG A 21 -6.759 3.810 -2.538 1.00 0.00 C ATOM 330 C ARG A 21 -7.472 2.690 -3.312 1.00 0.00 C ATOM 331 O ARG A 21 -8.667 2.829 -3.562 1.00 0.00 O ATOM 332 CB ARG A 21 -6.414 5.003 -3.440 1.00 0.00 C ATOM 333 CG ARG A 21 -5.901 6.236 -2.675 1.00 0.00 C ATOM 334 CD ARG A 21 -6.859 6.710 -1.573 1.00 0.00 C ATOM 335 NE ARG A 21 -6.483 8.033 -1.055 1.00 0.00 N ATOM 336 CZ ARG A 21 -5.494 8.279 -0.182 1.00 0.00 C ATOM 337 NH1 ARG A 21 -4.685 7.303 0.231 1.00 0.00 N ATOM 338 NH2 ARG A 21 -5.317 9.517 0.281 1.00 0.00 N ATOM 0 H ARG A 21 -4.761 3.940 -1.943 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.485 4.139 -1.794 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.657 4.694 -4.161 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -7.300 5.284 -4.009 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -4.934 6.002 -2.230 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -5.739 7.051 -3.381 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -7.875 6.749 -1.966 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.861 5.987 -0.757 1.00 0.00 H new ATOM 0 HE ARG A 21 -7.020 8.834 -1.388 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.813 6.353 -0.117 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.938 7.507 0.895 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -5.931 10.270 -0.029 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -4.567 9.711 0.945 1.00 0.00 H new ATOM 352 N VAL A 22 -6.801 1.588 -3.684 1.00 0.00 N ATOM 353 CA VAL A 22 -7.508 0.510 -4.382 1.00 0.00 C ATOM 354 C VAL A 22 -8.567 -0.138 -3.472 1.00 0.00 C ATOM 355 O VAL A 22 -9.618 -0.556 -3.947 1.00 0.00 O ATOM 356 CB VAL A 22 -6.561 -0.558 -4.976 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.301 -0.001 -5.628 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.094 -1.590 -3.955 1.00 0.00 C ATOM 0 H VAL A 22 -5.808 1.425 -3.520 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.012 0.976 -5.228 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.193 -1.019 -5.736 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.698 -0.822 -6.016 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.578 0.664 -6.446 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.724 0.555 -4.889 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.433 -2.308 -4.440 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.557 -1.088 -3.150 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.958 -2.112 -3.544 1.00 0.00 H new ATOM 368 N HIS A 23 -8.280 -0.238 -2.167 1.00 0.00 N ATOM 369 CA HIS A 23 -9.149 -0.871 -1.171 1.00 0.00 C ATOM 370 C HIS A 23 -9.938 0.180 -0.399 1.00 0.00 C ATOM 371 O HIS A 23 -11.138 0.065 -0.171 1.00 0.00 O ATOM 372 CB HIS A 23 -8.297 -1.637 -0.142 1.00 0.00 C ATOM 373 CG HIS A 23 -7.108 -2.363 -0.699 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.153 -3.505 -1.461 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.794 -2.009 -0.515 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.886 -3.841 -1.742 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.026 -2.999 -1.156 1.00 0.00 N ATOM 0 H HIS A 23 -7.416 0.128 -1.767 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.824 -1.541 -1.703 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.949 -0.932 0.613 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.936 -2.359 0.367 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.992 -4.003 -1.757 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.424 -1.144 0.015 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.598 -4.679 -2.359 1.00 0.00 H new ATOM 385 N LYS A 24 -9.183 1.190 0.026 1.00 0.00 N ATOM 386 CA LYS A 24 -9.528 2.337 0.838 1.00 0.00 C ATOM 387 C LYS A 24 -9.662 1.971 2.323 1.00 0.00 C ATOM 388 O LYS A 24 -10.158 2.764 3.117 1.00 0.00 O ATOM 389 CB LYS A 24 -10.751 3.098 0.295 1.00 0.00 C ATOM 390 CG LYS A 24 -10.640 3.404 -1.204 1.00 0.00 C ATOM 391 CD LYS A 24 -11.884 4.141 -1.708 1.00 0.00 C ATOM 392 CE LYS A 24 -11.769 4.393 -3.216 1.00 0.00 C ATOM 393 NZ LYS A 24 -12.954 5.098 -3.732 1.00 0.00 N ATOM 0 H LYS A 24 -8.195 1.219 -0.226 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.693 3.034 0.769 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -11.650 2.509 0.476 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -10.866 4.032 0.845 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.754 4.010 -1.390 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -10.513 2.475 -1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -12.776 3.552 -1.496 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -11.995 5.088 -1.180 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.875 4.982 -3.421 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.652 3.443 -3.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.847 5.254 -4.755 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -13.803 4.524 -3.556 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -13.050 6.015 -3.250 1.00 0.00 H new ATOM 407 N ASN A 25 -9.200 0.773 2.696 1.00 0.00 N ATOM 408 CA ASN A 25 -9.217 0.267 4.064 1.00 0.00 C ATOM 409 C ASN A 25 -7.896 0.619 4.752 1.00 0.00 C ATOM 410 O ASN A 25 -7.891 0.961 5.931 1.00 0.00 O ATOM 411 CB ASN A 25 -9.446 -1.250 4.033 1.00 0.00 C ATOM 412 CG ASN A 25 -9.744 -1.910 5.384 1.00 0.00 C ATOM 413 OD1 ASN A 25 -10.285 -3.009 5.407 1.00 0.00 O ATOM 414 ND2 ASN A 25 -9.418 -1.299 6.522 1.00 0.00 N ATOM 0 H ASN A 25 -8.793 0.113 2.033 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.026 0.726 4.631 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.276 -1.459 3.358 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.561 -1.723 3.607 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -9.619 -1.746 7.417 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -8.968 -0.384 6.499 1.00 0.00 H new HETATM 421 N NH2 A 26 -6.776 0.524 4.035 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.060 -3.382 -1.291 1.00 0.00 ZN