USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=4 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 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 -151:sc= 0.531 USER MOD Single : A 17 SER OG : rot 69:sc= 1.22 USER MOD Single : A 20 GLN : amide:sc= -0.811 X(o=-0.81,f=-0.45) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 ASN : amide:sc= -0.0689 K(o=-0.069,f=-1.1) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.168 -3.116 2.375 1.00 0.00 C HETATM 2 O ACE A 0 7.776 -4.061 3.057 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.483 -3.200 1.609 1.00 0.00 C HETATM 0 H1 ACE A 0 9.292 -3.073 0.543 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.155 -2.414 1.953 1.00 0.00 H new HETATM 0 H3 ACE A 0 9.943 -4.173 1.782 1.00 0.00 H new ATOM 7 N TYR A 1 7.477 -1.984 2.258 1.00 0.00 N ATOM 8 CA TYR A 1 6.202 -1.766 2.920 1.00 0.00 C ATOM 9 C TYR A 1 5.160 -2.613 2.196 1.00 0.00 C ATOM 10 O TYR A 1 5.008 -2.473 0.985 1.00 0.00 O ATOM 11 CB TYR A 1 5.838 -0.277 2.883 1.00 0.00 C ATOM 12 CG TYR A 1 6.797 0.597 3.667 1.00 0.00 C ATOM 13 CD1 TYR A 1 6.629 0.748 5.056 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.894 1.201 3.026 1.00 0.00 C ATOM 15 CE1 TYR A 1 7.547 1.514 5.795 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.806 1.972 3.765 1.00 0.00 C ATOM 17 CZ TYR A 1 8.644 2.111 5.154 1.00 0.00 C ATOM 18 OH TYR A 1 9.511 2.877 5.873 1.00 0.00 O ATOM 0 H TYR A 1 7.791 -1.192 1.698 1.00 0.00 H new ATOM 0 HA TYR A 1 6.249 -2.058 3.969 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.817 0.059 1.846 1.00 0.00 H new ATOM 0 HB3 TYR A 1 4.832 -0.147 3.281 1.00 0.00 H new ATOM 0 HD1 TYR A 1 5.795 0.276 5.554 1.00 0.00 H new ATOM 0 HD2 TYR A 1 8.035 1.071 1.963 1.00 0.00 H new ATOM 0 HE1 TYR A 1 7.408 1.644 6.858 1.00 0.00 H new ATOM 0 HE2 TYR A 1 9.631 2.458 3.266 1.00 0.00 H new ATOM 0 HH TYR A 1 10.215 3.216 5.282 1.00 0.00 H new ATOM 28 N LYS A 2 4.461 -3.484 2.927 1.00 0.00 N ATOM 29 CA LYS A 2 3.444 -4.386 2.403 1.00 0.00 C ATOM 30 C LYS A 2 2.082 -3.954 2.950 1.00 0.00 C ATOM 31 O LYS A 2 1.961 -3.678 4.141 1.00 0.00 O ATOM 32 CB LYS A 2 3.798 -5.823 2.812 1.00 0.00 C ATOM 33 CG LYS A 2 5.059 -6.292 2.067 1.00 0.00 C ATOM 34 CD LYS A 2 5.691 -7.551 2.673 1.00 0.00 C ATOM 35 CE LYS A 2 4.801 -8.787 2.526 1.00 0.00 C ATOM 36 NZ LYS A 2 5.462 -9.991 3.058 1.00 0.00 N ATOM 0 H LYS A 2 4.595 -3.581 3.934 1.00 0.00 H new ATOM 0 HA LYS A 2 3.401 -4.348 1.314 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.963 -5.872 3.888 1.00 0.00 H new ATOM 0 HB3 LYS A 2 2.965 -6.489 2.587 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.805 -6.487 1.025 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.794 -5.488 2.070 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.650 -7.739 2.191 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.894 -7.378 3.730 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.860 -8.624 3.052 1.00 0.00 H new ATOM 0 HE3 LYS A 2 4.557 -8.939 1.475 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 4.833 -10.811 2.944 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 6.348 -10.159 2.539 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 5.672 -9.854 4.067 1.00 0.00 H new ATOM 50 N CYS A 3 1.059 -3.887 2.092 1.00 0.00 N ATOM 51 CA CYS A 3 -0.281 -3.451 2.477 1.00 0.00 C ATOM 52 C CYS A 3 -1.091 -4.526 3.201 1.00 0.00 C ATOM 53 O CYS A 3 -2.175 -4.230 3.697 1.00 0.00 O ATOM 54 CB CYS A 3 -1.040 -2.967 1.241 1.00 0.00 C ATOM 55 SG CYS A 3 -1.385 -4.274 0.057 1.00 0.00 S ATOM 0 H CYS A 3 1.141 -4.136 1.106 1.00 0.00 H new ATOM 0 HA CYS A 3 -0.151 -2.636 3.189 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -1.980 -2.515 1.556 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.459 -2.186 0.750 1.00 0.00 H new ATOM 60 N GLY A 4 -0.606 -5.770 3.272 1.00 0.00 N ATOM 61 CA GLY A 4 -1.296 -6.855 3.965 1.00 0.00 C ATOM 62 C GLY A 4 -2.519 -7.390 3.212 1.00 0.00 C ATOM 63 O GLY A 4 -2.657 -8.598 3.050 1.00 0.00 O ATOM 0 H GLY A 4 0.279 -6.050 2.848 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.595 -7.673 4.128 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.611 -6.504 4.948 1.00 0.00 H new ATOM 67 N LEU A 5 -3.401 -6.506 2.742 1.00 0.00 N ATOM 68 CA LEU A 5 -4.634 -6.870 2.050 1.00 0.00 C ATOM 69 C LEU A 5 -4.325 -7.546 0.713 1.00 0.00 C ATOM 70 O LEU A 5 -5.023 -8.473 0.311 1.00 0.00 O ATOM 71 CB LEU A 5 -5.481 -5.603 1.853 1.00 0.00 C ATOM 72 CG LEU A 5 -5.845 -4.907 3.179 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.549 -3.582 2.888 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.755 -5.774 4.059 1.00 0.00 C ATOM 0 H LEU A 5 -3.274 -5.498 2.835 1.00 0.00 H new ATOM 0 HA LEU A 5 -5.196 -7.587 2.649 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.935 -4.903 1.220 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.397 -5.864 1.323 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.915 -4.737 3.722 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.805 -3.092 3.827 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.886 -2.937 2.311 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.458 -3.771 2.317 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.984 -5.241 4.982 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.681 -5.989 3.525 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -6.248 -6.709 4.296 1.00 0.00 H new ATOM 86 N CYS A 6 -3.267 -7.098 0.036 1.00 0.00 N ATOM 87 CA CYS A 6 -2.777 -7.688 -1.211 1.00 0.00 C ATOM 88 C CYS A 6 -1.248 -7.600 -1.277 1.00 0.00 C ATOM 89 O CYS A 6 -0.665 -7.680 -2.354 1.00 0.00 O ATOM 90 CB CYS A 6 -3.456 -7.059 -2.436 1.00 0.00 C ATOM 91 SG CYS A 6 -2.717 -5.539 -3.087 1.00 0.00 S ATOM 0 H CYS A 6 -2.715 -6.298 0.346 1.00 0.00 H new ATOM 0 HA CYS A 6 -3.045 -8.745 -1.224 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.469 -7.800 -3.235 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.494 -6.849 -2.179 1.00 0.00 H new ATOM 96 N GLU A 7 -0.627 -7.436 -0.099 1.00 0.00 N ATOM 97 CA GLU A 7 0.790 -7.290 0.216 1.00 0.00 C ATOM 98 C GLU A 7 1.755 -6.940 -0.921 1.00 0.00 C ATOM 99 O GLU A 7 2.842 -7.508 -1.030 1.00 0.00 O ATOM 100 CB GLU A 7 1.239 -8.487 1.067 1.00 0.00 C ATOM 101 CG GLU A 7 0.981 -9.835 0.378 1.00 0.00 C ATOM 102 CD GLU A 7 1.529 -11.000 1.198 1.00 0.00 C ATOM 103 OE1 GLU A 7 2.762 -11.016 1.405 1.00 0.00 O ATOM 104 OE2 GLU A 7 0.708 -11.845 1.613 1.00 0.00 O ATOM 0 H GLU A 7 -1.182 -7.399 0.756 1.00 0.00 H new ATOM 0 HA GLU A 7 0.859 -6.366 0.790 1.00 0.00 H new ATOM 0 HB2 GLU A 7 2.303 -8.393 1.286 1.00 0.00 H new ATOM 0 HB3 GLU A 7 0.714 -8.466 2.022 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -0.090 -9.968 0.227 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.444 -9.834 -0.609 1.00 0.00 H new ATOM 111 N ARG A 8 1.386 -5.957 -1.740 1.00 0.00 N ATOM 112 CA ARG A 8 2.257 -5.468 -2.784 1.00 0.00 C ATOM 113 C ARG A 8 3.366 -4.732 -2.028 1.00 0.00 C ATOM 114 O ARG A 8 3.074 -3.928 -1.146 1.00 0.00 O ATOM 115 CB ARG A 8 1.437 -4.608 -3.752 1.00 0.00 C ATOM 116 CG ARG A 8 2.252 -4.165 -4.971 1.00 0.00 C ATOM 117 CD ARG A 8 1.312 -3.618 -6.053 1.00 0.00 C ATOM 118 NE ARG A 8 2.070 -3.061 -7.181 1.00 0.00 N ATOM 119 CZ ARG A 8 1.516 -2.518 -8.273 1.00 0.00 C ATOM 120 NH1 ARG A 8 0.188 -2.459 -8.399 1.00 0.00 N ATOM 121 NH2 ARG A 8 2.294 -2.030 -9.239 1.00 0.00 N ATOM 0 H ARG A 8 0.482 -5.487 -1.692 1.00 0.00 H new ATOM 0 HA ARG A 8 2.706 -6.232 -3.419 1.00 0.00 H new ATOM 0 HB2 ARG A 8 0.566 -5.171 -4.086 1.00 0.00 H new ATOM 0 HB3 ARG A 8 1.066 -3.728 -3.227 1.00 0.00 H new ATOM 0 HG2 ARG A 8 2.971 -3.399 -4.680 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.823 -5.006 -5.364 1.00 0.00 H new ATOM 0 HD2 ARG A 8 0.659 -4.415 -6.408 1.00 0.00 H new ATOM 0 HD3 ARG A 8 0.671 -2.847 -5.626 1.00 0.00 H new ATOM 0 HE ARG A 8 3.088 -3.090 -7.129 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -0.411 -2.829 -7.661 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -0.227 -2.044 -9.233 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.309 -2.071 -9.146 1.00 0.00 H new ATOM 0 HH22 ARG A 8 1.874 -1.616 -10.071 1.00 0.00 H new ATOM 135 N SER A 9 4.624 -5.050 -2.329 1.00 0.00 N ATOM 136 CA SER A 9 5.779 -4.499 -1.631 1.00 0.00 C ATOM 137 C SER A 9 6.266 -3.199 -2.274 1.00 0.00 C ATOM 138 O SER A 9 6.643 -3.212 -3.444 1.00 0.00 O ATOM 139 CB SER A 9 6.892 -5.549 -1.613 1.00 0.00 C ATOM 140 OG SER A 9 6.423 -6.732 -0.990 1.00 0.00 O ATOM 0 H SER A 9 4.870 -5.704 -3.072 1.00 0.00 H new ATOM 0 HA SER A 9 5.488 -4.252 -0.610 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.216 -5.767 -2.631 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.760 -5.164 -1.077 1.00 0.00 H new ATOM 0 HG SER A 9 7.137 -7.403 -0.982 1.00 0.00 H new ATOM 146 N PHE A 10 6.273 -2.096 -1.518 1.00 0.00 N ATOM 147 CA PHE A 10 6.726 -0.788 -1.976 1.00 0.00 C ATOM 148 C PHE A 10 7.984 -0.375 -1.230 1.00 0.00 C ATOM 149 O PHE A 10 8.066 -0.534 -0.014 1.00 0.00 O ATOM 150 CB PHE A 10 5.655 0.273 -1.720 1.00 0.00 C ATOM 151 CG PHE A 10 4.314 -0.066 -2.319 1.00 0.00 C ATOM 152 CD1 PHE A 10 4.067 0.159 -3.684 1.00 0.00 C ATOM 153 CD2 PHE A 10 3.388 -0.783 -1.547 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.881 -0.319 -4.266 1.00 0.00 C ATOM 155 CE2 PHE A 10 2.213 -1.282 -2.127 1.00 0.00 C ATOM 156 CZ PHE A 10 1.963 -1.047 -3.489 1.00 0.00 C ATOM 0 H PHE A 10 5.955 -2.093 -0.549 1.00 0.00 H new ATOM 0 HA PHE A 10 6.927 -0.863 -3.045 1.00 0.00 H new ATOM 0 HB2 PHE A 10 5.539 0.408 -0.645 1.00 0.00 H new ATOM 0 HB3 PHE A 10 5.995 1.226 -2.126 1.00 0.00 H new ATOM 0 HD1 PHE A 10 4.786 0.697 -4.283 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.582 -0.952 -0.498 1.00 0.00 H new ATOM 0 HE1 PHE A 10 2.675 -0.127 -5.309 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.507 -1.842 -1.532 1.00 0.00 H new ATOM 0 HZ PHE A 10 1.060 -1.428 -3.942 1.00 0.00 H new ATOM 166 N VAL A 11 8.961 0.176 -1.950 1.00 0.00 N ATOM 167 CA VAL A 11 10.197 0.656 -1.389 1.00 0.00 C ATOM 168 C VAL A 11 9.940 1.788 -0.380 1.00 0.00 C ATOM 169 O VAL A 11 10.586 1.831 0.665 1.00 0.00 O ATOM 170 CB VAL A 11 11.093 1.018 -2.583 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.651 2.258 -3.369 1.00 0.00 C ATOM 172 CG2 VAL A 11 12.525 1.163 -2.110 1.00 0.00 C ATOM 0 H VAL A 11 8.901 0.298 -2.961 1.00 0.00 H new ATOM 0 HA VAL A 11 10.716 -0.092 -0.790 1.00 0.00 H new ATOM 0 HB VAL A 11 11.002 0.195 -3.292 1.00 0.00 H new ATOM 0 HG11 VAL A 11 11.344 2.434 -4.192 1.00 0.00 H new ATOM 0 HG12 VAL A 11 9.649 2.098 -3.767 1.00 0.00 H new ATOM 0 HG13 VAL A 11 10.645 3.125 -2.708 1.00 0.00 H new ATOM 0 HG21 VAL A 11 13.163 1.420 -2.955 1.00 0.00 H new ATOM 0 HG22 VAL A 11 12.582 1.951 -1.359 1.00 0.00 H new ATOM 0 HG23 VAL A 11 12.861 0.222 -1.674 1.00 0.00 H new ATOM 182 N GLU A 12 8.989 2.685 -0.676 1.00 0.00 N ATOM 183 CA GLU A 12 8.606 3.785 0.203 1.00 0.00 C ATOM 184 C GLU A 12 7.179 3.589 0.708 1.00 0.00 C ATOM 185 O GLU A 12 6.316 3.049 0.012 1.00 0.00 O ATOM 186 CB GLU A 12 8.636 5.132 -0.526 1.00 0.00 C ATOM 187 CG GLU A 12 10.038 5.639 -0.856 1.00 0.00 C ATOM 188 CD GLU A 12 9.993 6.939 -1.660 1.00 0.00 C ATOM 189 OE1 GLU A 12 9.172 7.812 -1.294 1.00 0.00 O ATOM 190 OE2 GLU A 12 10.770 7.033 -2.633 1.00 0.00 O ATOM 0 H GLU A 12 8.460 2.661 -1.548 1.00 0.00 H new ATOM 0 HA GLU A 12 9.323 3.788 1.024 1.00 0.00 H new ATOM 0 HB2 GLU A 12 8.068 5.043 -1.452 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.129 5.876 0.089 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.593 5.801 0.068 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.576 4.879 -1.422 1.00 0.00 H new ATOM 197 N LYS A 13 6.934 4.082 1.923 1.00 0.00 N ATOM 198 CA LYS A 13 5.619 4.057 2.534 1.00 0.00 C ATOM 199 C LYS A 13 4.697 5.051 1.813 1.00 0.00 C ATOM 200 O LYS A 13 3.479 4.927 1.901 1.00 0.00 O ATOM 201 CB LYS A 13 5.756 4.356 4.033 1.00 0.00 C ATOM 202 CG LYS A 13 4.465 4.059 4.808 1.00 0.00 C ATOM 203 CD LYS A 13 4.707 4.216 6.314 1.00 0.00 C ATOM 204 CE LYS A 13 3.448 3.849 7.107 1.00 0.00 C ATOM 205 NZ LYS A 13 3.684 3.960 8.556 1.00 0.00 N ATOM 0 H LYS A 13 7.651 4.511 2.508 1.00 0.00 H new ATOM 0 HA LYS A 13 5.165 3.071 2.435 1.00 0.00 H new ATOM 0 HB2 LYS A 13 6.570 3.761 4.447 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.026 5.403 4.169 1.00 0.00 H new ATOM 0 HG2 LYS A 13 3.674 4.737 4.486 1.00 0.00 H new ATOM 0 HG3 LYS A 13 4.125 3.046 4.590 1.00 0.00 H new ATOM 0 HD2 LYS A 13 5.536 3.579 6.622 1.00 0.00 H new ATOM 0 HD3 LYS A 13 4.996 5.243 6.536 1.00 0.00 H new ATOM 0 HE2 LYS A 13 2.628 4.506 6.818 1.00 0.00 H new ATOM 0 HE3 LYS A 13 3.144 2.832 6.862 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 2.816 3.706 9.070 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 4.451 3.315 8.833 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 3.951 4.937 8.790 1.00 0.00 H new ATOM 219 N SER A 14 5.255 6.028 1.088 1.00 0.00 N ATOM 220 CA SER A 14 4.483 7.015 0.344 1.00 0.00 C ATOM 221 C SER A 14 3.691 6.279 -0.735 1.00 0.00 C ATOM 222 O SER A 14 2.464 6.352 -0.792 1.00 0.00 O ATOM 223 CB SER A 14 5.465 8.021 -0.267 1.00 0.00 C ATOM 224 OG SER A 14 6.516 7.295 -0.881 1.00 0.00 O ATOM 0 H SER A 14 6.264 6.152 1.004 1.00 0.00 H new ATOM 0 HA SER A 14 3.783 7.555 0.982 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.959 8.650 -0.999 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.860 8.683 0.504 1.00 0.00 H new ATOM 0 HG SER A 14 7.337 7.831 -0.865 1.00 0.00 H new ATOM 230 N ALA A 15 4.426 5.553 -1.579 1.00 0.00 N ATOM 231 CA ALA A 15 3.877 4.729 -2.642 1.00 0.00 C ATOM 232 C ALA A 15 2.798 3.811 -2.064 1.00 0.00 C ATOM 233 O ALA A 15 1.702 3.727 -2.607 1.00 0.00 O ATOM 234 CB ALA A 15 5.003 3.946 -3.319 1.00 0.00 C ATOM 0 H ALA A 15 5.445 5.525 -1.536 1.00 0.00 H new ATOM 0 HA ALA A 15 3.409 5.352 -3.405 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.589 3.329 -4.116 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.729 4.642 -3.739 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.495 3.308 -2.585 1.00 0.00 H new ATOM 240 N LEU A 16 3.080 3.130 -0.949 1.00 0.00 N ATOM 241 CA LEU A 16 2.096 2.294 -0.313 1.00 0.00 C ATOM 242 C LEU A 16 0.855 3.096 0.098 1.00 0.00 C ATOM 243 O LEU A 16 -0.267 2.655 -0.162 1.00 0.00 O ATOM 244 CB LEU A 16 2.736 1.639 0.897 1.00 0.00 C ATOM 245 CG LEU A 16 1.670 0.764 1.548 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.964 -0.703 1.428 1.00 0.00 C ATOM 247 CD2 LEU A 16 1.470 1.185 2.975 1.00 0.00 C ATOM 0 H LEU A 16 3.985 3.151 -0.480 1.00 0.00 H new ATOM 0 HA LEU A 16 1.761 1.534 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.598 1.041 0.601 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.097 2.392 1.597 1.00 0.00 H new ATOM 0 HG LEU A 16 0.737 0.915 1.005 1.00 0.00 H new ATOM 0 HD11 LEU A 16 1.170 -1.274 1.910 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.020 -0.978 0.375 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.915 -0.924 1.912 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.708 0.557 3.436 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.407 1.078 3.521 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.150 2.226 3.006 1.00 0.00 H new ATOM 259 N SER A 17 1.031 4.256 0.740 1.00 0.00 N ATOM 260 CA SER A 17 -0.092 5.092 1.149 1.00 0.00 C ATOM 261 C SER A 17 -0.957 5.351 -0.082 1.00 0.00 C ATOM 262 O SER A 17 -2.175 5.187 -0.047 1.00 0.00 O ATOM 263 CB SER A 17 0.391 6.395 1.793 1.00 0.00 C ATOM 264 OG SER A 17 1.200 6.109 2.917 1.00 0.00 O ATOM 0 H SER A 17 1.946 4.634 0.986 1.00 0.00 H new ATOM 0 HA SER A 17 -0.684 4.582 1.909 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.956 6.981 1.068 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.464 7.000 2.095 1.00 0.00 H new ATOM 0 HG SER A 17 2.045 5.712 2.619 1.00 0.00 H new ATOM 270 N ARG A 18 -0.306 5.719 -1.189 1.00 0.00 N ATOM 271 CA ARG A 18 -0.979 5.929 -2.455 1.00 0.00 C ATOM 272 C ARG A 18 -1.621 4.619 -2.934 1.00 0.00 C ATOM 273 O ARG A 18 -2.667 4.661 -3.579 1.00 0.00 O ATOM 274 CB ARG A 18 0.017 6.483 -3.484 1.00 0.00 C ATOM 275 CG ARG A 18 -0.678 6.943 -4.774 1.00 0.00 C ATOM 276 CD ARG A 18 0.343 7.368 -5.834 1.00 0.00 C ATOM 277 NE ARG A 18 1.145 6.223 -6.292 1.00 0.00 N ATOM 278 CZ ARG A 18 2.040 6.263 -7.287 1.00 0.00 C ATOM 279 NH1 ARG A 18 2.283 7.406 -7.933 1.00 0.00 N ATOM 280 NH2 ARG A 18 2.692 5.154 -7.636 1.00 0.00 N ATOM 0 H ARG A 18 0.701 5.877 -1.223 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.777 6.661 -2.330 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.560 7.321 -3.047 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.754 5.716 -3.724 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.296 6.135 -5.165 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.345 7.776 -4.553 1.00 0.00 H new ATOM 0 HD2 ARG A 18 -0.175 7.815 -6.683 1.00 0.00 H new ATOM 0 HD3 ARG A 18 1.000 8.134 -5.423 1.00 0.00 H new ATOM 0 HE ARG A 18 1.009 5.331 -5.816 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.785 8.256 -7.669 1.00 0.00 H new ATOM 0 HH12 ARG A 18 2.966 7.429 -8.690 1.00 0.00 H new ATOM 0 HH21 ARG A 18 2.508 4.279 -7.146 1.00 0.00 H new ATOM 0 HH22 ARG A 18 3.375 5.181 -8.394 1.00 0.00 H new ATOM 294 N HIS A 19 -1.040 3.447 -2.632 1.00 0.00 N ATOM 295 CA HIS A 19 -1.611 2.205 -3.112 1.00 0.00 C ATOM 296 C HIS A 19 -2.891 1.873 -2.344 1.00 0.00 C ATOM 297 O HIS A 19 -3.779 1.225 -2.898 1.00 0.00 O ATOM 298 CB HIS A 19 -0.556 1.100 -3.059 1.00 0.00 C ATOM 299 CG HIS A 19 -1.143 -0.265 -3.242 1.00 0.00 C ATOM 300 ND1 HIS A 19 -1.683 -0.789 -4.396 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.391 -1.138 -2.225 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.243 -1.967 -4.068 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.102 -2.202 -2.754 1.00 0.00 N ATOM 0 H HIS A 19 -0.195 3.346 -2.070 1.00 0.00 H new ATOM 0 HA HIS A 19 -1.908 2.304 -4.156 1.00 0.00 H new ATOM 0 HB2 HIS A 19 0.190 1.278 -3.834 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.038 1.143 -2.101 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -1.662 -0.364 -5.323 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.088 -1.021 -1.195 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -2.736 -2.630 -4.763 1.00 0.00 H new ATOM 311 N GLN A 20 -3.027 2.315 -1.085 1.00 0.00 N ATOM 312 CA GLN A 20 -4.242 2.036 -0.335 1.00 0.00 C ATOM 313 C GLN A 20 -5.497 2.471 -1.073 1.00 0.00 C ATOM 314 O GLN A 20 -6.556 1.930 -0.781 1.00 0.00 O ATOM 315 CB GLN A 20 -4.211 2.654 1.062 1.00 0.00 C ATOM 316 CG GLN A 20 -2.968 2.228 1.836 1.00 0.00 C ATOM 317 CD GLN A 20 -2.690 0.738 1.746 1.00 0.00 C ATOM 318 OE1 GLN A 20 -3.327 -0.074 2.406 1.00 0.00 O ATOM 319 NE2 GLN A 20 -1.729 0.376 0.909 1.00 0.00 N ATOM 0 H GLN A 20 -2.323 2.855 -0.581 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.278 0.952 -0.228 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -4.235 3.741 0.981 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.103 2.356 1.612 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.106 2.776 1.456 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -3.086 2.507 2.883 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -1.222 1.084 0.378 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -1.496 -0.611 0.796 1.00 0.00 H new ATOM 328 N ARG A 21 -5.402 3.405 -2.024 1.00 0.00 N ATOM 329 CA ARG A 21 -6.540 3.847 -2.812 1.00 0.00 C ATOM 330 C ARG A 21 -7.351 2.671 -3.382 1.00 0.00 C ATOM 331 O ARG A 21 -8.560 2.812 -3.547 1.00 0.00 O ATOM 332 CB ARG A 21 -6.084 4.820 -3.903 1.00 0.00 C ATOM 333 CG ARG A 21 -5.547 6.116 -3.275 1.00 0.00 C ATOM 334 CD ARG A 21 -5.145 7.131 -4.351 1.00 0.00 C ATOM 335 NE ARG A 21 -6.308 7.602 -5.121 1.00 0.00 N ATOM 336 CZ ARG A 21 -7.207 8.502 -4.697 1.00 0.00 C ATOM 337 NH1 ARG A 21 -7.103 9.051 -3.485 1.00 0.00 N ATOM 338 NH2 ARG A 21 -8.220 8.852 -5.490 1.00 0.00 N ATOM 0 H ARG A 21 -4.528 3.873 -2.264 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.220 4.380 -2.148 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.309 4.355 -4.513 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -6.918 5.048 -4.567 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -6.308 6.551 -2.627 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -4.686 5.889 -2.647 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -4.651 7.982 -3.882 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -4.421 6.676 -5.027 1.00 0.00 H new ATOM 0 HE ARG A 21 -6.441 7.212 -6.054 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -6.333 8.787 -2.870 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -7.793 9.735 -3.174 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -8.310 8.435 -6.417 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.905 9.536 -5.170 1.00 0.00 H new ATOM 352 N VAL A 22 -6.727 1.518 -3.671 1.00 0.00 N ATOM 353 CA VAL A 22 -7.478 0.375 -4.196 1.00 0.00 C ATOM 354 C VAL A 22 -8.362 -0.293 -3.125 1.00 0.00 C ATOM 355 O VAL A 22 -9.346 -0.940 -3.475 1.00 0.00 O ATOM 356 CB VAL A 22 -6.575 -0.666 -4.897 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.368 -0.077 -5.624 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.021 -1.728 -3.950 1.00 0.00 C ATOM 0 H VAL A 22 -5.727 1.357 -3.552 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.141 0.789 -4.956 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.263 -1.105 -5.619 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -4.793 -0.880 -6.085 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.709 0.614 -6.395 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.739 0.456 -4.912 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -5.397 -2.425 -4.510 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.424 -1.248 -3.175 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -6.846 -2.270 -3.489 1.00 0.00 H new ATOM 368 N HIS A 23 -8.011 -0.168 -1.837 1.00 0.00 N ATOM 369 CA HIS A 23 -8.717 -0.807 -0.724 1.00 0.00 C ATOM 370 C HIS A 23 -9.412 0.208 0.180 1.00 0.00 C ATOM 371 O HIS A 23 -10.616 0.162 0.411 1.00 0.00 O ATOM 372 CB HIS A 23 -7.723 -1.584 0.167 1.00 0.00 C ATOM 373 CG HIS A 23 -6.659 -2.369 -0.543 1.00 0.00 C ATOM 374 ND1 HIS A 23 -6.878 -3.492 -1.302 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.306 -2.135 -0.484 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.680 -3.922 -1.718 1.00 0.00 C ATOM 377 NE2 HIS A 23 -4.690 -3.169 -1.217 1.00 0.00 N ATOM 0 H HIS A 23 -7.213 0.392 -1.537 1.00 0.00 H new ATOM 0 HA HIS A 23 -9.457 -1.467 -1.176 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -7.235 -0.873 0.834 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.292 -2.270 0.794 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.781 -3.918 -1.510 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -4.812 -1.320 0.024 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.530 -4.767 -2.373 1.00 0.00 H new ATOM 385 N LYS A 24 -8.585 1.098 0.722 1.00 0.00 N ATOM 386 CA LYS A 24 -8.862 2.133 1.694 1.00 0.00 C ATOM 387 C LYS A 24 -9.491 1.584 2.983 1.00 0.00 C ATOM 388 O LYS A 24 -10.125 2.325 3.732 1.00 0.00 O ATOM 389 CB LYS A 24 -9.704 3.264 1.082 1.00 0.00 C ATOM 390 CG LYS A 24 -9.067 3.829 -0.192 1.00 0.00 C ATOM 391 CD LYS A 24 -9.833 5.044 -0.737 1.00 0.00 C ATOM 392 CE LYS A 24 -11.216 4.662 -1.276 1.00 0.00 C ATOM 393 NZ LYS A 24 -11.877 5.819 -1.903 1.00 0.00 N ATOM 0 H LYS A 24 -7.600 1.106 0.457 1.00 0.00 H new ATOM 0 HA LYS A 24 -7.900 2.556 1.984 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -10.702 2.890 0.853 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -9.823 4.064 1.813 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -8.036 4.116 0.016 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -9.034 3.051 -0.955 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.945 5.785 0.054 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.252 5.511 -1.532 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.117 3.857 -2.004 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.835 4.282 -0.463 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.811 5.534 -2.260 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.991 6.577 -1.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.296 6.165 -2.693 1.00 0.00 H new ATOM 407 N ASN A 25 -9.313 0.287 3.265 1.00 0.00 N ATOM 408 CA ASN A 25 -9.867 -0.347 4.454 1.00 0.00 C ATOM 409 C ASN A 25 -9.023 0.015 5.677 1.00 0.00 C ATOM 410 O ASN A 25 -8.321 -0.825 6.234 1.00 0.00 O ATOM 411 CB ASN A 25 -9.953 -1.865 4.242 1.00 0.00 C ATOM 412 CG ASN A 25 -10.585 -2.571 5.440 1.00 0.00 C ATOM 413 OD1 ASN A 25 -11.303 -1.963 6.228 1.00 0.00 O ATOM 414 ND2 ASN A 25 -10.331 -3.868 5.590 1.00 0.00 N ATOM 0 H ASN A 25 -8.779 -0.347 2.671 1.00 0.00 H new ATOM 0 HA ASN A 25 -10.878 0.019 4.632 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -10.538 -2.074 3.347 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -8.954 -2.265 4.070 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -10.736 -4.380 6.374 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -9.731 -4.351 4.921 1.00 0.00 H new HETATM 421 N NH2 A 26 -9.074 1.279 6.087 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -2.795 -3.702 -1.682 1.00 0.00 ZN