USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=12 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 152:sc= 0.518 USER MOD Set 1.2: A 6 CYS SG : rot -38:sc= -0.0721 USER MOD Set 1.3: A 19 HIS : no HE2:sc= -2.23 K(o=-3.2,f=-7.5) USER MOD Set 1.4: A 20 GLN : amide:sc= 0.0324 K(o=-3.2,f=-4.3) USER MOD Set 1.5: A 23 HIS : no HE2:sc= -1.44 K(o=-3.2,f=-6.3!) USER MOD Single : A 1 TYR N :NH3+ -140:sc= 1.21 (180deg=0.0295) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ -162:sc= -0.035 (180deg=-0.303) USER MOD Single : A 9 SER OG : rot 180:sc= 0.00373 USER MOD Single : A 13 LYS NZ :NH3+ 171:sc=-0.000487 (180deg=-0.119) USER MOD Single : A 14 SER OG : rot 180:sc= 0.0629 USER MOD Single : A 17 SER OG : rot 73:sc= 0.83 USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 0.00383 (180deg=-0.103) USER MOD ----------------------------------------------------------------- ATOM 7 N TYR A 1 7.079 -2.200 1.511 1.00 0.00 N ATOM 8 CA TYR A 1 6.235 -2.261 2.695 1.00 0.00 C ATOM 9 C TYR A 1 5.036 -3.158 2.393 1.00 0.00 C ATOM 10 O TYR A 1 4.465 -3.076 1.308 1.00 0.00 O ATOM 11 CB TYR A 1 5.736 -0.852 3.053 1.00 0.00 C ATOM 12 CG TYR A 1 6.722 0.026 3.806 1.00 0.00 C ATOM 13 CD1 TYR A 1 7.910 0.470 3.193 1.00 0.00 C ATOM 14 CD2 TYR A 1 6.421 0.443 5.117 1.00 0.00 C ATOM 15 CE1 TYR A 1 8.784 1.327 3.882 1.00 0.00 C ATOM 16 CE2 TYR A 1 7.291 1.310 5.800 1.00 0.00 C ATOM 17 CZ TYR A 1 8.474 1.749 5.184 1.00 0.00 C ATOM 18 OH TYR A 1 9.306 2.602 5.846 1.00 0.00 O ATOM 0 H1 TYR A 1 8.079 -2.232 1.795 1.00 0.00 H new ATOM 0 H2 TYR A 1 6.869 -3.010 0.893 1.00 0.00 H new ATOM 0 H3 TYR A 1 6.893 -1.315 0.997 1.00 0.00 H new ATOM 0 HA TYR A 1 6.805 -2.661 3.533 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.454 -0.342 2.132 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.832 -0.949 3.654 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.150 0.150 2.190 1.00 0.00 H new ATOM 0 HD2 TYR A 1 5.519 0.096 5.599 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.696 1.662 3.409 1.00 0.00 H new ATOM 0 HE2 TYR A 1 7.049 1.639 6.800 1.00 0.00 H new ATOM 0 HH TYR A 1 8.940 2.792 6.735 1.00 0.00 H new ATOM 28 N LYS A 2 4.652 -4.010 3.347 1.00 0.00 N ATOM 29 CA LYS A 2 3.516 -4.898 3.152 1.00 0.00 C ATOM 30 C LYS A 2 2.213 -4.119 3.341 1.00 0.00 C ATOM 31 O LYS A 2 2.145 -3.186 4.137 1.00 0.00 O ATOM 32 CB LYS A 2 3.629 -6.178 4.001 1.00 0.00 C ATOM 33 CG LYS A 2 3.981 -6.048 5.493 1.00 0.00 C ATOM 34 CD LYS A 2 2.893 -5.371 6.337 1.00 0.00 C ATOM 35 CE LYS A 2 3.153 -5.523 7.842 1.00 0.00 C ATOM 36 NZ LYS A 2 3.069 -6.927 8.284 1.00 0.00 N ATOM 0 H LYS A 2 5.111 -4.100 4.254 1.00 0.00 H new ATOM 0 HA LYS A 2 3.513 -5.264 2.125 1.00 0.00 H new ATOM 0 HB2 LYS A 2 2.678 -6.706 3.931 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.382 -6.816 3.538 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.174 -7.042 5.898 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.906 -5.480 5.589 1.00 0.00 H new ATOM 0 HD2 LYS A 2 2.844 -4.312 6.083 1.00 0.00 H new ATOM 0 HD3 LYS A 2 1.923 -5.803 6.092 1.00 0.00 H new ATOM 0 HE2 LYS A 2 4.141 -5.128 8.080 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.429 -4.926 8.396 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 2.946 -6.959 9.316 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 2.258 -7.388 7.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 3.944 -7.426 8.024 1.00 0.00 H new ATOM 50 N CYS A 3 1.180 -4.498 2.587 1.00 0.00 N ATOM 51 CA CYS A 3 -0.125 -3.855 2.617 1.00 0.00 C ATOM 52 C CYS A 3 -1.038 -4.493 3.667 1.00 0.00 C ATOM 53 O CYS A 3 -1.624 -3.785 4.479 1.00 0.00 O ATOM 54 CB CYS A 3 -0.743 -3.922 1.222 1.00 0.00 C ATOM 55 SG CYS A 3 -2.517 -3.647 1.208 1.00 0.00 S ATOM 0 H CYS A 3 1.233 -5.275 1.928 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.004 -2.810 2.904 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.263 -3.179 0.585 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.532 -4.899 0.787 1.00 0.00 H new ATOM 0 HG CYS A 3 -2.869 -3.143 0.063 1.00 0.00 H new ATOM 60 N GLY A 4 -1.176 -5.822 3.647 1.00 0.00 N ATOM 61 CA GLY A 4 -2.019 -6.560 4.582 1.00 0.00 C ATOM 62 C GLY A 4 -3.247 -7.077 3.840 1.00 0.00 C ATOM 63 O GLY A 4 -3.566 -8.261 3.902 1.00 0.00 O ATOM 0 H GLY A 4 -0.698 -6.419 2.972 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -1.463 -7.391 5.015 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -2.321 -5.915 5.407 1.00 0.00 H new ATOM 67 N LEU A 5 -3.919 -6.185 3.107 1.00 0.00 N ATOM 68 CA LEU A 5 -5.075 -6.537 2.286 1.00 0.00 C ATOM 69 C LEU A 5 -4.578 -7.302 1.051 1.00 0.00 C ATOM 70 O LEU A 5 -5.335 -8.030 0.417 1.00 0.00 O ATOM 71 CB LEU A 5 -5.837 -5.267 1.887 1.00 0.00 C ATOM 72 CG LEU A 5 -6.427 -4.537 3.108 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.502 -3.031 2.841 1.00 0.00 C ATOM 74 CD2 LEU A 5 -7.821 -5.081 3.442 1.00 0.00 C ATOM 0 H LEU A 5 -3.674 -5.196 3.068 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.763 -7.172 2.845 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -5.165 -4.595 1.353 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.640 -5.528 1.198 1.00 0.00 H new ATOM 0 HG LEU A 5 -5.772 -4.713 3.961 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.921 -2.527 3.712 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.501 -2.646 2.646 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.137 -2.846 1.975 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -8.220 -4.552 4.307 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -8.483 -4.933 2.589 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -7.752 -6.145 3.667 1.00 0.00 H new ATOM 86 N CYS A 6 -3.291 -7.145 0.728 1.00 0.00 N ATOM 87 CA CYS A 6 -2.541 -7.790 -0.312 1.00 0.00 C ATOM 88 C CYS A 6 -1.087 -7.561 0.131 1.00 0.00 C ATOM 89 O CYS A 6 -0.833 -7.312 1.313 1.00 0.00 O ATOM 90 CB CYS A 6 -2.903 -7.222 -1.691 1.00 0.00 C ATOM 91 SG CYS A 6 -2.268 -5.579 -2.081 1.00 0.00 S ATOM 0 H CYS A 6 -2.705 -6.494 1.251 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.747 -8.853 -0.437 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.542 -7.916 -2.450 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.990 -7.196 -1.774 1.00 0.00 H new ATOM 0 HG CYS A 6 -2.311 -4.833 -1.017 1.00 0.00 H new ATOM 96 N GLU A 7 -0.138 -7.620 -0.790 1.00 0.00 N ATOM 97 CA GLU A 7 1.282 -7.453 -0.534 1.00 0.00 C ATOM 98 C GLU A 7 1.996 -7.236 -1.868 1.00 0.00 C ATOM 99 O GLU A 7 2.072 -8.145 -2.690 1.00 0.00 O ATOM 100 CB GLU A 7 1.836 -8.675 0.218 1.00 0.00 C ATOM 101 CG GLU A 7 3.280 -8.442 0.683 1.00 0.00 C ATOM 102 CD GLU A 7 3.778 -9.595 1.548 1.00 0.00 C ATOM 103 OE1 GLU A 7 4.141 -10.635 0.956 1.00 0.00 O ATOM 104 OE2 GLU A 7 3.778 -9.417 2.785 1.00 0.00 O ATOM 0 H GLU A 7 -0.345 -7.792 -1.774 1.00 0.00 H new ATOM 0 HA GLU A 7 1.452 -6.583 0.101 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.205 -8.890 1.081 1.00 0.00 H new ATOM 0 HB3 GLU A 7 1.798 -9.550 -0.430 1.00 0.00 H new ATOM 0 HG2 GLU A 7 3.930 -8.329 -0.185 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.337 -7.511 1.247 1.00 0.00 H new ATOM 111 N ARG A 8 2.508 -6.022 -2.068 1.00 0.00 N ATOM 112 CA ARG A 8 3.248 -5.572 -3.239 1.00 0.00 C ATOM 113 C ARG A 8 4.438 -4.765 -2.699 1.00 0.00 C ATOM 114 O ARG A 8 4.325 -4.135 -1.648 1.00 0.00 O ATOM 115 CB ARG A 8 2.313 -4.757 -4.146 1.00 0.00 C ATOM 116 CG ARG A 8 1.351 -5.656 -4.940 1.00 0.00 C ATOM 117 CD ARG A 8 0.057 -4.932 -5.330 1.00 0.00 C ATOM 118 NE ARG A 8 0.303 -3.787 -6.216 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.665 -3.036 -6.759 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.950 -3.311 -6.529 1.00 0.00 N ATOM 121 NH2 ARG A 8 -0.345 -1.991 -7.523 1.00 0.00 N ATOM 0 H ARG A 8 2.409 -5.283 -1.372 1.00 0.00 H new ATOM 0 HA ARG A 8 3.622 -6.388 -3.857 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.738 -4.058 -3.539 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.908 -4.162 -4.839 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.851 -6.010 -5.841 1.00 0.00 H new ATOM 0 HG3 ARG A 8 1.106 -6.536 -4.345 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.614 -5.634 -5.825 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.450 -4.588 -4.428 1.00 0.00 H new ATOM 0 HE ARG A 8 1.271 -3.548 -6.432 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.204 -4.100 -5.934 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.678 -2.732 -6.948 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.635 -1.765 -7.693 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -1.080 -1.418 -7.937 1.00 0.00 H new ATOM 135 N SER A 9 5.584 -4.805 -3.385 1.00 0.00 N ATOM 136 CA SER A 9 6.837 -4.203 -2.940 1.00 0.00 C ATOM 137 C SER A 9 6.888 -2.670 -2.987 1.00 0.00 C ATOM 138 O SER A 9 7.690 -2.088 -3.717 1.00 0.00 O ATOM 139 CB SER A 9 7.964 -4.810 -3.783 1.00 0.00 C ATOM 140 OG SER A 9 7.760 -6.205 -3.919 1.00 0.00 O ATOM 0 H SER A 9 5.664 -5.270 -4.289 1.00 0.00 H new ATOM 0 HA SER A 9 6.945 -4.431 -1.880 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.990 -4.339 -4.766 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.928 -4.618 -3.312 1.00 0.00 H new ATOM 0 HG SER A 9 8.481 -6.590 -4.460 1.00 0.00 H new ATOM 146 N PHE A 10 6.053 -2.005 -2.191 1.00 0.00 N ATOM 147 CA PHE A 10 6.051 -0.551 -2.107 1.00 0.00 C ATOM 148 C PHE A 10 7.207 -0.107 -1.222 1.00 0.00 C ATOM 149 O PHE A 10 7.025 0.134 -0.032 1.00 0.00 O ATOM 150 CB PHE A 10 4.719 -0.065 -1.551 1.00 0.00 C ATOM 151 CG PHE A 10 3.556 -0.414 -2.448 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.561 0.021 -3.785 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.550 -1.287 -2.001 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.550 -0.401 -4.665 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.521 -1.669 -2.862 1.00 0.00 C ATOM 156 CZ PHE A 10 1.533 -1.253 -4.204 1.00 0.00 C ATOM 0 H PHE A 10 5.364 -2.458 -1.591 1.00 0.00 H new ATOM 0 HA PHE A 10 6.178 -0.118 -3.099 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.558 -0.504 -0.566 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.758 1.016 -1.416 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.342 0.680 -4.136 1.00 0.00 H new ATOM 0 HD2 PHE A 10 2.573 -1.663 -0.989 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.555 -0.071 -5.693 1.00 0.00 H new ATOM 0 HE2 PHE A 10 0.713 -2.286 -2.496 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.761 -1.588 -4.881 1.00 0.00 H new ATOM 166 N VAL A 11 8.389 -0.016 -1.825 1.00 0.00 N ATOM 167 CA VAL A 11 9.653 0.328 -1.204 1.00 0.00 C ATOM 168 C VAL A 11 9.567 1.461 -0.175 1.00 0.00 C ATOM 169 O VAL A 11 10.258 1.418 0.840 1.00 0.00 O ATOM 170 CB VAL A 11 10.680 0.577 -2.324 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.661 2.007 -2.881 1.00 0.00 C ATOM 172 CG2 VAL A 11 12.070 0.200 -1.832 1.00 0.00 C ATOM 0 H VAL A 11 8.490 -0.193 -2.824 1.00 0.00 H new ATOM 0 HA VAL A 11 9.983 -0.511 -0.591 1.00 0.00 H new ATOM 0 HB VAL A 11 10.395 -0.059 -3.162 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.412 2.102 -3.665 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.676 2.224 -3.294 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.882 2.712 -2.080 1.00 0.00 H new ATOM 0 HG21 VAL A 11 12.797 0.376 -2.625 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.326 0.807 -0.964 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.084 -0.854 -1.555 1.00 0.00 H new ATOM 182 N GLU A 12 8.723 2.465 -0.433 1.00 0.00 N ATOM 183 CA GLU A 12 8.521 3.608 0.449 1.00 0.00 C ATOM 184 C GLU A 12 7.067 3.668 0.928 1.00 0.00 C ATOM 185 O GLU A 12 6.134 3.457 0.151 1.00 0.00 O ATOM 186 CB GLU A 12 8.969 4.904 -0.245 1.00 0.00 C ATOM 187 CG GLU A 12 8.316 5.128 -1.616 1.00 0.00 C ATOM 188 CD GLU A 12 8.744 6.458 -2.231 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.951 6.585 -2.524 1.00 0.00 O ATOM 190 OE2 GLU A 12 7.852 7.319 -2.388 1.00 0.00 O ATOM 0 H GLU A 12 8.153 2.502 -1.278 1.00 0.00 H new ATOM 0 HA GLU A 12 9.141 3.490 1.338 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.736 5.751 0.401 1.00 0.00 H new ATOM 0 HB3 GLU A 12 10.052 4.884 -0.367 1.00 0.00 H new ATOM 0 HG2 GLU A 12 8.587 4.312 -2.286 1.00 0.00 H new ATOM 0 HG3 GLU A 12 7.231 5.107 -1.511 1.00 0.00 H new ATOM 197 N LYS A 13 6.877 3.970 2.217 1.00 0.00 N ATOM 198 CA LYS A 13 5.568 4.079 2.851 1.00 0.00 C ATOM 199 C LYS A 13 4.601 4.949 2.039 1.00 0.00 C ATOM 200 O LYS A 13 3.418 4.632 1.928 1.00 0.00 O ATOM 201 CB LYS A 13 5.722 4.582 4.296 1.00 0.00 C ATOM 202 CG LYS A 13 6.311 5.996 4.411 1.00 0.00 C ATOM 203 CD LYS A 13 6.497 6.371 5.888 1.00 0.00 C ATOM 204 CE LYS A 13 7.133 7.758 6.048 1.00 0.00 C ATOM 205 NZ LYS A 13 6.302 8.821 5.455 1.00 0.00 N ATOM 0 H LYS A 13 7.649 4.149 2.859 1.00 0.00 H new ATOM 0 HA LYS A 13 5.123 3.085 2.881 1.00 0.00 H new ATOM 0 HB2 LYS A 13 4.746 4.567 4.780 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.360 3.889 4.844 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.269 6.043 3.892 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.650 6.714 3.926 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.531 6.354 6.392 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.124 5.625 6.376 1.00 0.00 H new ATOM 0 HE2 LYS A 13 7.286 7.966 7.107 1.00 0.00 H new ATOM 0 HE3 LYS A 13 8.116 7.762 5.577 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 6.689 9.750 5.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.302 8.725 4.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 5.328 8.739 5.810 1.00 0.00 H new ATOM 219 N SER A 14 5.096 6.046 1.464 1.00 0.00 N ATOM 220 CA SER A 14 4.314 6.970 0.660 1.00 0.00 C ATOM 221 C SER A 14 3.614 6.233 -0.484 1.00 0.00 C ATOM 222 O SER A 14 2.428 6.438 -0.745 1.00 0.00 O ATOM 223 CB SER A 14 5.269 8.044 0.132 1.00 0.00 C ATOM 224 OG SER A 14 6.174 8.401 1.163 1.00 0.00 O ATOM 0 H SER A 14 6.075 6.318 1.550 1.00 0.00 H new ATOM 0 HA SER A 14 3.530 7.433 1.260 1.00 0.00 H new ATOM 0 HB2 SER A 14 5.814 7.671 -0.735 1.00 0.00 H new ATOM 0 HB3 SER A 14 4.708 8.919 -0.197 1.00 0.00 H new ATOM 0 HG SER A 14 6.791 9.087 0.834 1.00 0.00 H new ATOM 230 N ALA A 15 4.357 5.351 -1.158 1.00 0.00 N ATOM 231 CA ALA A 15 3.829 4.587 -2.271 1.00 0.00 C ATOM 232 C ALA A 15 2.729 3.655 -1.774 1.00 0.00 C ATOM 233 O ALA A 15 1.752 3.425 -2.482 1.00 0.00 O ATOM 234 CB ALA A 15 4.950 3.817 -2.975 1.00 0.00 C ATOM 0 H ALA A 15 5.334 5.154 -0.943 1.00 0.00 H new ATOM 0 HA ALA A 15 3.395 5.266 -3.005 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.534 3.249 -3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.694 4.520 -3.350 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.421 3.133 -2.269 1.00 0.00 H new ATOM 240 N LEU A 16 2.849 3.119 -0.554 1.00 0.00 N ATOM 241 CA LEU A 16 1.843 2.232 -0.050 1.00 0.00 C ATOM 242 C LEU A 16 0.601 3.010 0.349 1.00 0.00 C ATOM 243 O LEU A 16 -0.524 2.581 0.092 1.00 0.00 O ATOM 244 CB LEU A 16 2.386 1.464 1.135 1.00 0.00 C ATOM 245 CG LEU A 16 1.416 0.294 1.282 1.00 0.00 C ATOM 246 CD1 LEU A 16 2.179 -0.984 1.449 1.00 0.00 C ATOM 247 CD2 LEU A 16 0.487 0.484 2.453 1.00 0.00 C ATOM 0 H LEU A 16 3.628 3.292 0.081 1.00 0.00 H new ATOM 0 HA LEU A 16 1.568 1.527 -0.835 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.405 1.120 0.957 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.410 2.080 2.034 1.00 0.00 H new ATOM 0 HG LEU A 16 0.812 0.249 0.376 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.480 -1.814 1.553 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.810 -1.148 0.575 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.803 -0.921 2.340 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.188 -0.369 2.524 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.070 0.563 3.371 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.094 1.395 2.312 1.00 0.00 H new ATOM 259 N SER A 17 0.823 4.166 0.974 1.00 0.00 N ATOM 260 CA SER A 17 -0.243 5.078 1.343 1.00 0.00 C ATOM 261 C SER A 17 -1.060 5.304 0.070 1.00 0.00 C ATOM 262 O SER A 17 -2.287 5.228 0.082 1.00 0.00 O ATOM 263 CB SER A 17 0.340 6.380 1.903 1.00 0.00 C ATOM 264 OG SER A 17 1.253 6.104 2.951 1.00 0.00 O ATOM 0 H SER A 17 1.753 4.491 1.237 1.00 0.00 H new ATOM 0 HA SER A 17 -0.878 4.675 2.132 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.844 6.931 1.109 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.464 7.017 2.272 1.00 0.00 H new ATOM 0 HG SER A 17 2.079 5.733 2.576 1.00 0.00 H new ATOM 270 N ARG A 18 -0.353 5.538 -1.042 1.00 0.00 N ATOM 271 CA ARG A 18 -0.987 5.670 -2.338 1.00 0.00 C ATOM 272 C ARG A 18 -1.625 4.338 -2.766 1.00 0.00 C ATOM 273 O ARG A 18 -2.717 4.369 -3.334 1.00 0.00 O ATOM 274 CB ARG A 18 0.015 6.189 -3.382 1.00 0.00 C ATOM 275 CG ARG A 18 -0.684 6.732 -4.638 1.00 0.00 C ATOM 276 CD ARG A 18 -1.213 8.156 -4.425 1.00 0.00 C ATOM 277 NE ARG A 18 -1.999 8.621 -5.579 1.00 0.00 N ATOM 278 CZ ARG A 18 -3.331 8.525 -5.707 1.00 0.00 C ATOM 279 NH1 ARG A 18 -4.062 7.877 -4.798 1.00 0.00 N ATOM 280 NH2 ARG A 18 -3.931 9.062 -6.768 1.00 0.00 N ATOM 0 H ARG A 18 0.662 5.638 -1.059 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.788 6.406 -2.263 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.624 6.976 -2.938 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.692 5.383 -3.665 1.00 0.00 H new ATOM 0 HG2 ARG A 18 0.015 6.725 -5.474 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.510 6.074 -4.907 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -1.831 8.184 -3.528 1.00 0.00 H new ATOM 0 HD3 ARG A 18 -0.376 8.834 -4.257 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.487 9.054 -6.348 1.00 0.00 H new ATOM 0 HH11 ARG A 18 -3.609 7.446 -3.992 1.00 0.00 H new ATOM 0 HH12 ARG A 18 -5.074 7.813 -4.909 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -3.378 9.543 -7.478 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -4.943 8.992 -6.871 1.00 0.00 H new ATOM 294 N HIS A 19 -1.010 3.166 -2.516 1.00 0.00 N ATOM 295 CA HIS A 19 -1.614 1.921 -2.950 1.00 0.00 C ATOM 296 C HIS A 19 -3.000 1.711 -2.340 1.00 0.00 C ATOM 297 O HIS A 19 -3.856 1.107 -2.987 1.00 0.00 O ATOM 298 CB HIS A 19 -0.654 0.777 -2.664 1.00 0.00 C ATOM 299 CG HIS A 19 -1.322 -0.557 -2.747 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.940 -1.105 -3.848 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.603 -1.337 -1.665 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.586 -2.202 -3.425 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.419 -2.364 -2.105 1.00 0.00 N ATOM 0 H HIS A 19 -0.119 3.069 -2.028 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.785 1.959 -4.026 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.172 0.812 -3.374 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.225 0.905 -1.670 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.912 -0.746 -4.802 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.254 -1.182 -0.655 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.160 -2.862 -4.059 1.00 0.00 H new ATOM 311 N GLN A 20 -3.265 2.216 -1.127 1.00 0.00 N ATOM 312 CA GLN A 20 -4.599 2.083 -0.557 1.00 0.00 C ATOM 313 C GLN A 20 -5.698 2.640 -1.467 1.00 0.00 C ATOM 314 O GLN A 20 -6.864 2.356 -1.220 1.00 0.00 O ATOM 315 CB GLN A 20 -4.663 2.668 0.851 1.00 0.00 C ATOM 316 CG GLN A 20 -3.633 2.014 1.771 1.00 0.00 C ATOM 317 CD GLN A 20 -3.722 0.497 1.819 1.00 0.00 C ATOM 318 OE1 GLN A 20 -4.525 -0.073 2.548 1.00 0.00 O ATOM 319 NE2 GLN A 20 -2.879 -0.161 1.037 1.00 0.00 N ATOM 0 H GLN A 20 -2.590 2.706 -0.541 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.798 1.014 -0.477 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.486 3.743 0.809 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.663 2.525 1.261 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.634 2.299 1.441 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.760 2.407 2.780 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.226 0.352 0.445 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -2.883 -1.181 1.027 1.00 0.00 H new ATOM 328 N ARG A 21 -5.363 3.384 -2.530 1.00 0.00 N ATOM 329 CA ARG A 21 -6.331 3.826 -3.524 1.00 0.00 C ATOM 330 C ARG A 21 -7.218 2.642 -3.949 1.00 0.00 C ATOM 331 O ARG A 21 -8.419 2.820 -4.138 1.00 0.00 O ATOM 332 CB ARG A 21 -5.569 4.377 -4.737 1.00 0.00 C ATOM 333 CG ARG A 21 -6.476 5.029 -5.793 1.00 0.00 C ATOM 334 CD ARG A 21 -5.780 5.084 -7.159 1.00 0.00 C ATOM 335 NE ARG A 21 -4.433 5.668 -7.075 1.00 0.00 N ATOM 336 CZ ARG A 21 -3.563 5.727 -8.093 1.00 0.00 C ATOM 337 NH1 ARG A 21 -3.909 5.280 -9.301 1.00 0.00 N ATOM 338 NH2 ARG A 21 -2.344 6.231 -7.901 1.00 0.00 N ATOM 0 H ARG A 21 -4.409 3.693 -2.719 1.00 0.00 H new ATOM 0 HA ARG A 21 -6.969 4.604 -3.105 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -4.840 5.111 -4.394 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.010 3.566 -5.203 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.405 4.465 -5.877 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -6.742 6.037 -5.476 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.712 4.077 -7.571 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.386 5.671 -7.850 1.00 0.00 H new ATOM 0 HE ARG A 21 -4.140 6.056 -6.178 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -4.839 4.891 -9.454 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -3.243 5.327 -10.072 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -2.073 6.572 -6.979 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -1.683 6.275 -8.676 1.00 0.00 H new ATOM 352 N VAL A 22 -6.637 1.438 -4.095 1.00 0.00 N ATOM 353 CA VAL A 22 -7.399 0.261 -4.515 1.00 0.00 C ATOM 354 C VAL A 22 -8.309 -0.279 -3.396 1.00 0.00 C ATOM 355 O VAL A 22 -9.295 -0.953 -3.686 1.00 0.00 O ATOM 356 CB VAL A 22 -6.506 -0.842 -5.133 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.190 -0.360 -5.737 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.107 -1.928 -4.141 1.00 0.00 C ATOM 0 H VAL A 22 -5.647 1.260 -3.928 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.059 0.598 -5.315 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.162 -1.220 -5.917 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.642 -1.211 -6.142 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.396 0.352 -6.536 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.591 0.124 -4.965 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.482 -2.667 -4.643 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.550 -1.481 -3.317 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.003 -2.413 -3.753 1.00 0.00 H new ATOM 368 N HIS A 23 -7.987 -0.004 -2.127 1.00 0.00 N ATOM 369 CA HIS A 23 -8.743 -0.461 -0.968 1.00 0.00 C ATOM 370 C HIS A 23 -8.420 0.389 0.259 1.00 0.00 C ATOM 371 O HIS A 23 -7.521 0.063 1.032 1.00 0.00 O ATOM 372 CB HIS A 23 -8.553 -1.962 -0.682 1.00 0.00 C ATOM 373 CG HIS A 23 -7.247 -2.635 -1.043 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.202 -3.802 -1.772 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.957 -2.335 -0.652 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.923 -4.183 -1.863 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.138 -3.363 -1.160 1.00 0.00 N ATOM 0 H HIS A 23 -7.172 0.557 -1.877 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.798 -0.332 -1.208 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.713 -2.113 0.386 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -9.349 -2.496 -1.202 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -8.003 -4.290 -2.172 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.639 -1.481 -0.072 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.574 -5.035 -2.427 1.00 0.00 H new ATOM 385 N LYS A 24 -9.168 1.477 0.461 1.00 0.00 N ATOM 386 CA LYS A 24 -8.983 2.389 1.585 1.00 0.00 C ATOM 387 C LYS A 24 -9.584 1.807 2.873 1.00 0.00 C ATOM 388 O LYS A 24 -10.238 2.513 3.640 1.00 0.00 O ATOM 389 CB LYS A 24 -9.608 3.749 1.239 1.00 0.00 C ATOM 390 CG LYS A 24 -9.029 4.343 -0.051 1.00 0.00 C ATOM 391 CD LYS A 24 -9.644 5.724 -0.310 1.00 0.00 C ATOM 392 CE LYS A 24 -9.130 6.336 -1.618 1.00 0.00 C ATOM 393 NZ LYS A 24 -9.582 5.573 -2.796 1.00 0.00 N ATOM 0 H LYS A 24 -9.928 1.750 -0.162 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.917 2.526 1.766 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.687 3.634 1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.442 4.443 2.063 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -7.945 4.427 0.031 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.234 3.680 -0.891 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -10.730 5.637 -0.351 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.408 6.389 0.521 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -9.477 7.366 -1.698 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.041 6.367 -1.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -9.345 6.098 -3.662 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -9.109 4.647 -2.812 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -10.612 5.435 -2.746 1.00 0.00 H new