USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 201 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 3 CYS SG : rot 171:sc= 0.727 USER MOD Set 1.2: A 6 CYS SG : rot -54:sc= 0.392 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -1.1 K(o=-2.1,f=-3.6) USER MOD Set 1.4: A 20 GLN : amide:sc= -0.246 K(o=-2.1,f=-3.7!) USER MOD Set 1.5: A 23 HIS : no HE2:sc= -1.88 K(o=-2.1,f=-3.9) USER MOD Single : A 1 TYR N :NH3+ 177:sc= 1.22 (180deg=1.2) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : 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 180:sc= 0.0478 USER MOD Single : A 17 SER OG : rot 76:sc= 1.13 USER MOD Single : A 24 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0583) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 8.027 -2.024 2.130 1.00 0.00 N ATOM 8 CA TYR A 1 6.728 -2.034 2.783 1.00 0.00 C ATOM 9 C TYR A 1 5.850 -3.032 2.032 1.00 0.00 C ATOM 10 O TYR A 1 6.064 -3.255 0.842 1.00 0.00 O ATOM 11 CB TYR A 1 6.108 -0.628 2.752 1.00 0.00 C ATOM 12 CG TYR A 1 6.737 0.385 3.692 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.066 0.810 3.504 1.00 0.00 C ATOM 14 CD2 TYR A 1 5.970 0.951 4.729 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.628 1.779 4.354 1.00 0.00 C ATOM 16 CE2 TYR A 1 6.528 1.930 5.569 1.00 0.00 C ATOM 17 CZ TYR A 1 7.858 2.340 5.385 1.00 0.00 C ATOM 18 OH TYR A 1 8.373 3.334 6.162 1.00 0.00 O ATOM 0 H1 TYR A 1 8.638 -1.316 2.584 1.00 0.00 H new ATOM 0 H2 TYR A 1 8.465 -2.964 2.213 1.00 0.00 H new ATOM 0 H3 TYR A 1 7.908 -1.785 1.125 1.00 0.00 H new ATOM 0 HA TYR A 1 6.821 -2.326 3.829 1.00 0.00 H new ATOM 0 HB2 TYR A 1 6.174 -0.243 1.734 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.048 -0.712 2.993 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.657 0.390 2.703 1.00 0.00 H new ATOM 0 HD2 TYR A 1 4.949 0.632 4.879 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.652 2.092 4.214 1.00 0.00 H new ATOM 0 HE2 TYR A 1 5.933 2.367 6.357 1.00 0.00 H new ATOM 0 HH TYR A 1 7.707 3.608 6.826 1.00 0.00 H new ATOM 28 N LYS A 2 4.863 -3.632 2.701 1.00 0.00 N ATOM 29 CA LYS A 2 3.950 -4.588 2.091 1.00 0.00 C ATOM 30 C LYS A 2 2.526 -4.216 2.485 1.00 0.00 C ATOM 31 O LYS A 2 2.274 -3.878 3.641 1.00 0.00 O ATOM 32 CB LYS A 2 4.291 -6.019 2.515 1.00 0.00 C ATOM 33 CG LYS A 2 5.666 -6.443 1.980 1.00 0.00 C ATOM 34 CD LYS A 2 5.882 -7.959 2.095 1.00 0.00 C ATOM 35 CE LYS A 2 5.908 -8.435 3.552 1.00 0.00 C ATOM 36 NZ LYS A 2 6.205 -9.876 3.631 1.00 0.00 N ATOM 0 H LYS A 2 4.677 -3.463 3.690 1.00 0.00 H new ATOM 0 HA LYS A 2 4.046 -4.549 1.006 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.283 -6.091 3.603 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.527 -6.703 2.145 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.759 -6.141 0.937 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.447 -5.922 2.533 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.087 -8.478 1.560 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.821 -8.228 1.611 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.659 -7.874 4.108 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.946 -8.232 4.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 6.217 -10.174 4.627 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 5.474 -10.410 3.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.134 -10.063 3.203 1.00 0.00 H new ATOM 50 N CYS A 3 1.594 -4.262 1.533 1.00 0.00 N ATOM 51 CA CYS A 3 0.205 -3.920 1.797 1.00 0.00 C ATOM 52 C CYS A 3 -0.483 -5.071 2.522 1.00 0.00 C ATOM 53 O CYS A 3 -0.719 -6.106 1.912 1.00 0.00 O ATOM 54 CB CYS A 3 -0.509 -3.663 0.476 1.00 0.00 C ATOM 55 SG CYS A 3 -2.302 -3.625 0.637 1.00 0.00 S ATOM 0 H CYS A 3 1.782 -4.535 0.568 1.00 0.00 H new ATOM 0 HA CYS A 3 0.167 -3.027 2.420 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.167 -2.714 0.064 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.231 -4.439 -0.237 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.829 -3.207 -0.475 1.00 0.00 H new ATOM 60 N GLY A 4 -0.823 -4.902 3.800 1.00 0.00 N ATOM 61 CA GLY A 4 -1.499 -5.921 4.601 1.00 0.00 C ATOM 62 C GLY A 4 -2.639 -6.643 3.869 1.00 0.00 C ATOM 63 O GLY A 4 -2.849 -7.836 4.069 1.00 0.00 O ATOM 0 H GLY A 4 -0.634 -4.042 4.314 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.765 -6.659 4.924 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.899 -5.454 5.501 1.00 0.00 H new ATOM 67 N LEU A 5 -3.385 -5.920 3.027 1.00 0.00 N ATOM 68 CA LEU A 5 -4.524 -6.457 2.296 1.00 0.00 C ATOM 69 C LEU A 5 -4.163 -7.263 1.043 1.00 0.00 C ATOM 70 O LEU A 5 -5.012 -8.029 0.589 1.00 0.00 O ATOM 71 CB LEU A 5 -5.500 -5.329 1.932 1.00 0.00 C ATOM 72 CG LEU A 5 -6.031 -4.597 3.179 1.00 0.00 C ATOM 73 CD1 LEU A 5 -5.393 -3.209 3.311 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.555 -4.462 3.101 1.00 0.00 C ATOM 0 H LEU A 5 -3.208 -4.934 2.836 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.994 -7.168 2.976 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.000 -4.614 1.278 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.338 -5.742 1.371 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.766 -5.185 4.058 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -5.784 -2.712 4.199 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -4.312 -3.313 3.400 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -5.629 -2.614 2.429 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -7.920 -3.943 3.987 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.825 -3.894 2.211 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -8.006 -5.453 3.049 1.00 0.00 H new ATOM 86 N CYS A 6 -2.965 -7.120 0.454 1.00 0.00 N ATOM 87 CA CYS A 6 -2.650 -7.876 -0.770 1.00 0.00 C ATOM 88 C CYS A 6 -1.165 -8.191 -0.972 1.00 0.00 C ATOM 89 O CYS A 6 -0.770 -8.643 -2.044 1.00 0.00 O ATOM 90 CB CYS A 6 -3.217 -7.161 -2.003 1.00 0.00 C ATOM 91 SG CYS A 6 -2.324 -5.674 -2.517 1.00 0.00 S ATOM 0 H CYS A 6 -2.220 -6.510 0.791 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.133 -8.844 -0.639 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.228 -7.864 -2.836 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.253 -6.890 -1.800 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.235 -4.853 -1.513 1.00 0.00 H new ATOM 96 N GLU A 7 -0.345 -7.956 0.050 1.00 0.00 N ATOM 97 CA GLU A 7 1.091 -8.168 0.120 1.00 0.00 C ATOM 98 C GLU A 7 1.914 -7.678 -1.071 1.00 0.00 C ATOM 99 O GLU A 7 3.064 -8.089 -1.226 1.00 0.00 O ATOM 100 CB GLU A 7 1.399 -9.624 0.502 1.00 0.00 C ATOM 101 CG GLU A 7 0.756 -10.024 1.840 1.00 0.00 C ATOM 102 CD GLU A 7 1.269 -9.169 2.996 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.500 -9.189 3.215 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.427 -8.498 3.628 1.00 0.00 O ATOM 0 H GLU A 7 -0.705 -7.579 0.926 1.00 0.00 H new ATOM 0 HA GLU A 7 1.434 -7.507 0.916 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.039 -10.288 -0.284 1.00 0.00 H new ATOM 0 HB3 GLU A 7 2.479 -9.760 0.565 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.327 -9.924 1.767 1.00 0.00 H new ATOM 0 HG3 GLU A 7 0.966 -11.074 2.044 1.00 0.00 H new ATOM 111 N ARG A 8 1.374 -6.775 -1.890 1.00 0.00 N ATOM 112 CA ARG A 8 2.162 -6.190 -2.949 1.00 0.00 C ATOM 113 C ARG A 8 3.222 -5.362 -2.216 1.00 0.00 C ATOM 114 O ARG A 8 2.942 -4.790 -1.158 1.00 0.00 O ATOM 115 CB ARG A 8 1.269 -5.381 -3.897 1.00 0.00 C ATOM 116 CG ARG A 8 2.058 -4.908 -5.123 1.00 0.00 C ATOM 117 CD ARG A 8 1.152 -4.155 -6.106 1.00 0.00 C ATOM 118 NE ARG A 8 1.855 -3.852 -7.362 1.00 0.00 N ATOM 119 CZ ARG A 8 2.787 -2.902 -7.528 1.00 0.00 C ATOM 120 NH1 ARG A 8 3.195 -2.153 -6.502 1.00 0.00 N ATOM 121 NH2 ARG A 8 3.315 -2.704 -8.735 1.00 0.00 N ATOM 0 H ARG A 8 0.411 -6.444 -1.835 1.00 0.00 H new ATOM 0 HA ARG A 8 2.642 -6.919 -3.602 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.424 -5.991 -4.217 1.00 0.00 H new ATOM 0 HB3 ARG A 8 0.858 -4.520 -3.370 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.874 -4.259 -4.806 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.508 -5.766 -5.623 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.267 -4.754 -6.319 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.807 -3.228 -5.648 1.00 0.00 H new ATOM 0 HE ARG A 8 1.612 -4.414 -8.178 1.00 0.00 H new ATOM 0 HH11 ARG A 8 2.797 -2.299 -5.574 1.00 0.00 H new ATOM 0 HH12 ARG A 8 3.905 -1.435 -6.645 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.010 -3.273 -9.525 1.00 0.00 H new ATOM 0 HH22 ARG A 8 4.024 -1.983 -8.869 1.00 0.00 H new ATOM 135 N SER A 9 4.435 -5.336 -2.760 1.00 0.00 N ATOM 136 CA SER A 9 5.564 -4.635 -2.165 1.00 0.00 C ATOM 137 C SER A 9 5.631 -3.187 -2.652 1.00 0.00 C ATOM 138 O SER A 9 5.347 -2.917 -3.817 1.00 0.00 O ATOM 139 CB SER A 9 6.854 -5.396 -2.474 1.00 0.00 C ATOM 140 OG SER A 9 6.765 -6.705 -1.941 1.00 0.00 O ATOM 0 H SER A 9 4.662 -5.807 -3.636 1.00 0.00 H new ATOM 0 HA SER A 9 5.434 -4.598 -1.083 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.015 -5.440 -3.551 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.709 -4.874 -2.045 1.00 0.00 H new ATOM 0 HG SER A 9 7.590 -7.196 -2.139 1.00 0.00 H new ATOM 146 N PHE A 10 6.011 -2.271 -1.755 1.00 0.00 N ATOM 147 CA PHE A 10 6.128 -0.844 -2.005 1.00 0.00 C ATOM 148 C PHE A 10 7.441 -0.322 -1.428 1.00 0.00 C ATOM 149 O PHE A 10 7.830 -0.689 -0.320 1.00 0.00 O ATOM 150 CB PHE A 10 4.944 -0.121 -1.361 1.00 0.00 C ATOM 151 CG PHE A 10 3.616 -0.556 -1.937 1.00 0.00 C ATOM 152 CD1 PHE A 10 2.934 -1.658 -1.390 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.178 0.002 -3.149 1.00 0.00 C ATOM 154 CE1 PHE A 10 1.818 -2.196 -2.046 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.079 -0.552 -3.822 1.00 0.00 C ATOM 156 CZ PHE A 10 1.412 -1.664 -3.279 1.00 0.00 C ATOM 0 H PHE A 10 6.254 -2.522 -0.797 1.00 0.00 H new ATOM 0 HA PHE A 10 6.122 -0.659 -3.079 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.949 -0.308 -0.287 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.061 0.954 -1.498 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.272 -2.092 -0.460 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.688 0.859 -3.564 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.273 -3.017 -1.604 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.746 -0.125 -4.756 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.585 -2.110 -3.812 1.00 0.00 H new ATOM 166 N VAL A 11 8.116 0.538 -2.192 1.00 0.00 N ATOM 167 CA VAL A 11 9.391 1.132 -1.827 1.00 0.00 C ATOM 168 C VAL A 11 9.341 1.827 -0.460 1.00 0.00 C ATOM 169 O VAL A 11 10.216 1.610 0.375 1.00 0.00 O ATOM 170 CB VAL A 11 9.887 2.103 -2.925 1.00 0.00 C ATOM 171 CG1 VAL A 11 11.371 1.834 -3.170 1.00 0.00 C ATOM 172 CG2 VAL A 11 9.156 2.027 -4.274 1.00 0.00 C ATOM 0 H VAL A 11 7.778 0.845 -3.104 1.00 0.00 H new ATOM 0 HA VAL A 11 10.108 0.315 -1.742 1.00 0.00 H new ATOM 0 HB VAL A 11 9.682 3.102 -2.540 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.741 2.509 -3.942 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.928 1.998 -2.247 1.00 0.00 H new ATOM 0 HG13 VAL A 11 11.505 0.802 -3.496 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.589 2.752 -4.964 1.00 0.00 H new ATOM 0 HG22 VAL A 11 9.261 1.024 -4.688 1.00 0.00 H new ATOM 0 HG23 VAL A 11 8.099 2.251 -4.128 1.00 0.00 H new ATOM 182 N GLU A 12 8.325 2.668 -0.237 1.00 0.00 N ATOM 183 CA GLU A 12 8.180 3.424 1.000 1.00 0.00 C ATOM 184 C GLU A 12 6.716 3.702 1.363 1.00 0.00 C ATOM 185 O GLU A 12 5.793 3.450 0.584 1.00 0.00 O ATOM 186 CB GLU A 12 9.035 4.710 0.959 1.00 0.00 C ATOM 187 CG GLU A 12 9.187 5.363 -0.424 1.00 0.00 C ATOM 188 CD GLU A 12 7.879 5.470 -1.194 1.00 0.00 C ATOM 189 OE1 GLU A 12 6.921 6.013 -0.607 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.843 4.970 -2.339 1.00 0.00 O ATOM 0 H GLU A 12 7.582 2.840 -0.914 1.00 0.00 H new ATOM 0 HA GLU A 12 8.561 2.799 1.807 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.595 5.439 1.639 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.029 4.477 1.342 1.00 0.00 H new ATOM 0 HG2 GLU A 12 9.609 6.360 -0.301 1.00 0.00 H new ATOM 0 HG3 GLU A 12 9.899 4.785 -1.013 1.00 0.00 H new ATOM 197 N LYS A 13 6.540 4.236 2.576 1.00 0.00 N ATOM 198 CA LYS A 13 5.269 4.606 3.178 1.00 0.00 C ATOM 199 C LYS A 13 4.368 5.422 2.250 1.00 0.00 C ATOM 200 O LYS A 13 3.161 5.191 2.220 1.00 0.00 O ATOM 201 CB LYS A 13 5.519 5.349 4.502 1.00 0.00 C ATOM 202 CG LYS A 13 6.300 6.666 4.345 1.00 0.00 C ATOM 203 CD LYS A 13 6.738 7.239 5.701 1.00 0.00 C ATOM 204 CE LYS A 13 5.549 7.663 6.570 1.00 0.00 C ATOM 205 NZ LYS A 13 6.003 8.344 7.795 1.00 0.00 N ATOM 0 H LYS A 13 7.329 4.430 3.193 1.00 0.00 H new ATOM 0 HA LYS A 13 4.726 3.681 3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.560 5.562 4.974 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.067 4.692 5.177 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.178 6.495 3.723 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.679 7.396 3.826 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.326 6.492 6.235 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.388 8.098 5.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 4.898 8.327 6.001 1.00 0.00 H new ATOM 0 HE3 LYS A 13 4.958 6.787 6.835 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.178 8.620 8.365 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.605 7.700 8.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.547 9.193 7.539 1.00 0.00 H new ATOM 219 N SER A 14 4.917 6.378 1.500 1.00 0.00 N ATOM 220 CA SER A 14 4.123 7.222 0.621 1.00 0.00 C ATOM 221 C SER A 14 3.440 6.370 -0.450 1.00 0.00 C ATOM 222 O SER A 14 2.238 6.500 -0.679 1.00 0.00 O ATOM 223 CB SER A 14 5.006 8.330 0.034 1.00 0.00 C ATOM 224 OG SER A 14 6.006 8.680 0.978 1.00 0.00 O ATOM 0 H SER A 14 5.916 6.584 1.488 1.00 0.00 H new ATOM 0 HA SER A 14 3.328 7.710 1.185 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.467 7.991 -0.893 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.400 9.202 -0.212 1.00 0.00 H new ATOM 0 HG SER A 14 6.574 9.387 0.606 1.00 0.00 H new ATOM 230 N ALA A 15 4.207 5.485 -1.093 1.00 0.00 N ATOM 231 CA ALA A 15 3.682 4.589 -2.112 1.00 0.00 C ATOM 232 C ALA A 15 2.632 3.671 -1.492 1.00 0.00 C ATOM 233 O ALA A 15 1.583 3.451 -2.089 1.00 0.00 O ATOM 234 CB ALA A 15 4.804 3.782 -2.769 1.00 0.00 C ATOM 0 H ALA A 15 5.206 5.374 -0.918 1.00 0.00 H new ATOM 0 HA ALA A 15 3.212 5.183 -2.896 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.382 3.121 -3.526 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.515 4.462 -3.237 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.315 3.187 -2.012 1.00 0.00 H new ATOM 240 N LEU A 16 2.896 3.141 -0.293 1.00 0.00 N ATOM 241 CA LEU A 16 1.970 2.283 0.403 1.00 0.00 C ATOM 242 C LEU A 16 0.652 3.036 0.631 1.00 0.00 C ATOM 243 O LEU A 16 -0.427 2.540 0.311 1.00 0.00 O ATOM 244 CB LEU A 16 2.668 1.880 1.708 1.00 0.00 C ATOM 245 CG LEU A 16 2.129 0.620 2.369 1.00 0.00 C ATOM 246 CD1 LEU A 16 0.634 0.692 2.622 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.366 -0.610 1.508 1.00 0.00 C ATOM 0 H LEU A 16 3.767 3.305 0.213 1.00 0.00 H new ATOM 0 HA LEU A 16 1.710 1.386 -0.160 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.730 1.739 1.505 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.586 2.705 2.415 1.00 0.00 H new ATOM 0 HG LEU A 16 2.667 0.545 3.314 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.300 -0.232 3.095 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.416 1.535 3.278 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.111 0.825 1.675 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.968 -1.490 2.013 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.865 -0.484 0.548 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.436 -0.739 1.344 1.00 0.00 H new ATOM 259 N SER A 17 0.741 4.251 1.176 1.00 0.00 N ATOM 260 CA SER A 17 -0.418 5.090 1.429 1.00 0.00 C ATOM 261 C SER A 17 -1.187 5.282 0.122 1.00 0.00 C ATOM 262 O SER A 17 -2.386 5.019 0.060 1.00 0.00 O ATOM 263 CB SER A 17 0.019 6.429 2.032 1.00 0.00 C ATOM 264 OG SER A 17 0.780 6.214 3.205 1.00 0.00 O ATOM 0 H SER A 17 1.626 4.677 1.453 1.00 0.00 H new ATOM 0 HA SER A 17 -1.077 4.610 2.152 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.609 6.988 1.305 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.857 7.034 2.265 1.00 0.00 H new ATOM 0 HG SER A 17 1.683 5.921 2.960 1.00 0.00 H new ATOM 270 N ARG A 18 -0.486 5.718 -0.928 1.00 0.00 N ATOM 271 CA ARG A 18 -1.065 5.923 -2.247 1.00 0.00 C ATOM 272 C ARG A 18 -1.761 4.646 -2.727 1.00 0.00 C ATOM 273 O ARG A 18 -2.854 4.711 -3.291 1.00 0.00 O ATOM 274 CB ARG A 18 0.034 6.384 -3.216 1.00 0.00 C ATOM 275 CG ARG A 18 -0.519 6.755 -4.599 1.00 0.00 C ATOM 276 CD ARG A 18 0.613 7.205 -5.530 1.00 0.00 C ATOM 277 NE ARG A 18 1.251 8.446 -5.061 1.00 0.00 N ATOM 278 CZ ARG A 18 0.863 9.693 -5.368 1.00 0.00 C ATOM 279 NH1 ARG A 18 -0.212 9.910 -6.128 1.00 0.00 N ATOM 280 NH2 ARG A 18 1.559 10.732 -4.908 1.00 0.00 N ATOM 0 H ARG A 18 0.509 5.939 -0.880 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.826 6.702 -2.203 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.550 7.245 -2.792 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.774 5.591 -3.325 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.034 5.898 -5.032 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.255 7.553 -4.500 1.00 0.00 H new ATOM 0 HD2 ARG A 18 1.362 6.416 -5.599 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.218 7.357 -6.534 1.00 0.00 H new ATOM 0 HE ARG A 18 2.060 8.349 -4.448 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -0.752 9.122 -6.485 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -0.494 10.864 -6.352 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.382 10.577 -4.326 1.00 0.00 H new ATOM 0 HH22 ARG A 18 1.269 11.682 -5.138 1.00 0.00 H new ATOM 294 N HIS A 19 -1.150 3.477 -2.502 1.00 0.00 N ATOM 295 CA HIS A 19 -1.736 2.219 -2.917 1.00 0.00 C ATOM 296 C HIS A 19 -3.109 2.003 -2.283 1.00 0.00 C ATOM 297 O HIS A 19 -3.947 1.345 -2.899 1.00 0.00 O ATOM 298 CB HIS A 19 -0.746 1.087 -2.676 1.00 0.00 C ATOM 299 CG HIS A 19 -1.359 -0.258 -2.907 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.817 -0.765 -4.104 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.698 -1.134 -1.920 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.404 -1.945 -3.835 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.357 -2.200 -2.519 1.00 0.00 N ATOM 0 H HIS A 19 -0.249 3.387 -2.033 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.930 2.239 -3.989 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.113 1.211 -3.336 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.373 1.144 -1.653 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.728 -0.328 -5.021 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.492 -1.020 -0.866 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.850 -2.595 -4.574 1.00 0.00 H new ATOM 311 N GLN A 20 -3.397 2.568 -1.101 1.00 0.00 N ATOM 312 CA GLN A 20 -4.729 2.432 -0.536 1.00 0.00 C ATOM 313 C GLN A 20 -5.816 3.083 -1.400 1.00 0.00 C ATOM 314 O GLN A 20 -6.988 3.012 -1.043 1.00 0.00 O ATOM 315 CB GLN A 20 -4.760 2.865 0.927 1.00 0.00 C ATOM 316 CG GLN A 20 -3.776 2.011 1.730 1.00 0.00 C ATOM 317 CD GLN A 20 -4.092 0.521 1.661 1.00 0.00 C ATOM 318 OE1 GLN A 20 -5.126 0.072 2.153 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.201 -0.247 1.045 1.00 0.00 N ATOM 0 H GLN A 20 -2.739 3.107 -0.538 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.977 1.371 -0.545 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.497 3.919 1.011 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.767 2.755 1.329 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.766 2.181 1.357 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.789 2.332 2.771 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.356 0.167 0.651 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.361 -1.251 0.966 1.00 0.00 H new ATOM 328 N ARG A 21 -5.473 3.680 -2.551 1.00 0.00 N ATOM 329 CA ARG A 21 -6.489 4.099 -3.504 1.00 0.00 C ATOM 330 C ARG A 21 -7.330 2.856 -3.845 1.00 0.00 C ATOM 331 O ARG A 21 -8.534 2.977 -4.061 1.00 0.00 O ATOM 332 CB ARG A 21 -5.834 4.700 -4.756 1.00 0.00 C ATOM 333 CG ARG A 21 -5.479 6.177 -4.531 1.00 0.00 C ATOM 334 CD ARG A 21 -6.533 7.129 -5.120 1.00 0.00 C ATOM 335 NE ARG A 21 -7.909 6.744 -4.768 1.00 0.00 N ATOM 336 CZ ARG A 21 -9.005 7.466 -5.028 1.00 0.00 C ATOM 337 NH1 ARG A 21 -8.909 8.662 -5.612 1.00 0.00 N ATOM 338 NH2 ARG A 21 -10.204 6.980 -4.709 1.00 0.00 N ATOM 0 H ARG A 21 -4.513 3.877 -2.834 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.127 4.876 -3.083 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.933 4.139 -5.005 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.511 4.610 -5.605 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -5.380 6.365 -3.462 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.510 6.388 -4.983 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -6.341 8.141 -4.764 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.432 7.149 -6.205 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.038 5.854 -4.286 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -7.994 9.034 -5.865 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -9.751 9.204 -5.806 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.282 6.063 -4.269 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.044 7.525 -4.904 1.00 0.00 H new ATOM 352 N VAL A 22 -6.700 1.668 -3.853 1.00 0.00 N ATOM 353 CA VAL A 22 -7.381 0.391 -4.024 1.00 0.00 C ATOM 354 C VAL A 22 -7.664 -0.103 -2.593 1.00 0.00 C ATOM 355 O VAL A 22 -6.883 0.164 -1.682 1.00 0.00 O ATOM 356 CB VAL A 22 -6.593 -0.600 -4.921 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.358 -0.032 -5.618 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.084 -1.831 -4.178 1.00 0.00 C ATOM 0 H VAL A 22 -5.691 1.576 -3.739 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.315 0.489 -4.577 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.359 -0.846 -5.656 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.887 -0.812 -6.217 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.653 0.794 -6.265 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.651 0.328 -4.870 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.543 -2.476 -4.870 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.416 -1.521 -3.375 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.928 -2.377 -3.757 1.00 0.00 H new ATOM 368 N HIS A 23 -8.784 -0.797 -2.372 1.00 0.00 N ATOM 369 CA HIS A 23 -9.267 -1.288 -1.074 1.00 0.00 C ATOM 370 C HIS A 23 -9.802 -0.133 -0.225 1.00 0.00 C ATOM 371 O HIS A 23 -10.956 -0.141 0.189 1.00 0.00 O ATOM 372 CB HIS A 23 -8.245 -2.067 -0.221 1.00 0.00 C ATOM 373 CG HIS A 23 -7.106 -2.751 -0.916 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.189 -3.841 -1.752 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.782 -2.459 -0.717 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.932 -4.188 -2.072 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.046 -3.420 -1.426 1.00 0.00 N ATOM 0 H HIS A 23 -9.414 -1.046 -3.134 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.047 -1.998 -1.347 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.821 -1.373 0.505 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.792 -2.823 0.343 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.044 -4.299 -2.069 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.383 -1.646 -0.128 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.671 -4.980 -2.758 1.00 0.00 H new ATOM 385 N LYS A 24 -8.931 0.845 0.037 1.00 0.00 N ATOM 386 CA LYS A 24 -9.187 2.019 0.844 1.00 0.00 C ATOM 387 C LYS A 24 -9.538 1.627 2.279 1.00 0.00 C ATOM 388 O LYS A 24 -10.557 2.044 2.825 1.00 0.00 O ATOM 389 CB LYS A 24 -10.215 2.922 0.142 1.00 0.00 C ATOM 390 CG LYS A 24 -10.200 4.361 0.670 1.00 0.00 C ATOM 391 CD LYS A 24 -11.233 5.195 -0.101 1.00 0.00 C ATOM 392 CE LYS A 24 -11.208 6.670 0.314 1.00 0.00 C ATOM 393 NZ LYS A 24 -11.546 6.845 1.737 1.00 0.00 N ATOM 0 H LYS A 24 -7.980 0.829 -0.332 1.00 0.00 H new ATOM 0 HA LYS A 24 -8.283 2.621 0.938 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.013 2.931 -0.929 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -11.212 2.501 0.275 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -10.429 4.372 1.736 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.206 4.793 0.553 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -11.037 5.116 -1.170 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -12.229 4.787 0.071 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -10.218 7.085 0.122 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.913 7.232 -0.299 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.635 7.859 1.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.447 6.368 1.941 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.795 6.432 2.326 1.00 0.00 H new