USER MOD reduce.3.24.130724 H: found=0, std=0, add=185, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 185 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 Single : A 1 ASP N :NH3+ -122:sc= -1.38 (180deg=-3.99!) USER MOD Single : A 4 TYR OH : rot -80:sc= -7.73! USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.22) USER MOD Single : A 10 GLN : amide:sc= 0 K(o=0,f=-0.57) USER MOD Single : A 11 HIS :FLIP no HD1:sc= -2.71! C(o=-3.8!,f=-2.7!) USER MOD Single : A 13 ASN : amide:sc= -2.24! C(o=-2.2!,f=-3.4!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 HIS : no HD1:sc= 0 X(o=0,f=-0.019) USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 -4.677 -4.735 -4.257 1.00 1.00 N ATOM 2 CA ASP A 1 -5.797 -3.858 -4.702 1.00 1.00 C ATOM 3 C ASP A 1 -6.597 -3.322 -3.511 1.00 1.00 C ATOM 4 O ASP A 1 -6.653 -2.111 -3.292 1.00 1.00 O ATOM 5 CB ASP A 1 -6.707 -4.654 -5.642 1.00 1.00 C ATOM 6 CG ASP A 1 -6.262 -4.562 -7.089 1.00 1.00 C ATOM 7 OD1 ASP A 1 -5.900 -3.451 -7.530 1.00 1.00 O ATOM 8 OD2 ASP A 1 -6.276 -5.601 -7.782 1.00 1.00 O ATOM 0 H1 ASP A 1 -3.776 -4.353 -4.609 1.00 1.00 H new ATOM 0 H2 ASP A 1 -4.656 -4.771 -3.218 1.00 1.00 H new ATOM 0 H3 ASP A 1 -4.817 -5.694 -4.633 1.00 1.00 H new ATOM 0 HA ASP A 1 -5.383 -2.997 -5.227 1.00 1.00 H new ATOM 0 HB2 ASP A 1 -6.719 -5.699 -5.334 1.00 1.00 H new ATOM 0 HB3 ASP A 1 -7.729 -4.284 -5.554 1.00 1.00 H new ATOM 15 N PRO A 2 -7.227 -4.213 -2.722 1.00 1.00 N ATOM 16 CA PRO A 2 -8.017 -3.808 -1.554 1.00 1.00 C ATOM 17 C PRO A 2 -7.149 -3.199 -0.459 1.00 1.00 C ATOM 18 O PRO A 2 -7.525 -2.207 0.171 1.00 1.00 O ATOM 19 CB PRO A 2 -8.646 -5.117 -1.070 1.00 1.00 C ATOM 20 CG PRO A 2 -7.757 -6.190 -1.597 1.00 1.00 C ATOM 21 CD PRO A 2 -7.214 -5.676 -2.900 1.00 1.00 C ATOM 0 HA PRO A 2 -8.749 -3.040 -1.804 1.00 1.00 H new ATOM 0 HB2 PRO A 2 -8.702 -5.150 0.018 1.00 1.00 H new ATOM 0 HB3 PRO A 2 -9.664 -5.228 -1.445 1.00 1.00 H new ATOM 0 HG2 PRO A 2 -6.950 -6.407 -0.897 1.00 1.00 H new ATOM 0 HG3 PRO A 2 -8.310 -7.118 -1.744 1.00 1.00 H new ATOM 0 HD2 PRO A 2 -6.208 -6.049 -3.091 1.00 1.00 H new ATOM 0 HD3 PRO A 2 -7.833 -5.984 -3.743 1.00 1.00 H new ATOM 29 N CYS A 3 -5.978 -3.792 -0.249 1.00 1.00 N ATOM 30 CA CYS A 3 -5.045 -3.313 0.755 1.00 1.00 C ATOM 31 C CYS A 3 -4.696 -1.856 0.500 1.00 1.00 C ATOM 32 O CYS A 3 -4.669 -1.034 1.420 1.00 1.00 O ATOM 33 CB CYS A 3 -3.787 -4.170 0.721 1.00 1.00 C ATOM 34 SG CYS A 3 -2.848 -4.189 2.281 1.00 1.00 S ATOM 0 H CYS A 3 -5.655 -4.610 -0.766 1.00 1.00 H new ATOM 0 HA CYS A 3 -5.507 -3.387 1.740 1.00 1.00 H new ATOM 0 HB2 CYS A 3 -4.065 -5.193 0.466 1.00 1.00 H new ATOM 0 HB3 CYS A 3 -3.137 -3.808 -0.076 1.00 1.00 H new ATOM 39 N TYR A 4 -4.447 -1.537 -0.766 1.00 1.00 N ATOM 40 CA TYR A 4 -4.118 -0.178 -1.155 1.00 1.00 C ATOM 41 C TYR A 4 -5.220 0.766 -0.705 1.00 1.00 C ATOM 42 O TYR A 4 -4.984 1.665 0.097 1.00 1.00 O ATOM 43 CB TYR A 4 -3.935 -0.093 -2.666 1.00 1.00 C ATOM 44 CG TYR A 4 -3.134 1.112 -3.117 1.00 1.00 C ATOM 45 CD1 TYR A 4 -3.165 2.306 -2.403 1.00 1.00 C ATOM 46 CD2 TYR A 4 -2.344 1.055 -4.259 1.00 1.00 C ATOM 47 CE1 TYR A 4 -2.439 3.403 -2.814 1.00 1.00 C ATOM 48 CE2 TYR A 4 -1.613 2.151 -4.673 1.00 1.00 C ATOM 49 CZ TYR A 4 -1.665 3.323 -3.944 1.00 1.00 C ATOM 50 OH TYR A 4 -0.946 4.418 -4.362 1.00 1.00 O ATOM 0 H TYR A 4 -4.468 -2.204 -1.537 1.00 1.00 H new ATOM 0 HA TYR A 4 -3.183 0.113 -0.675 1.00 1.00 H new ATOM 0 HB2 TYR A 4 -3.439 -0.999 -3.014 1.00 1.00 H new ATOM 0 HB3 TYR A 4 -4.916 -0.064 -3.141 1.00 1.00 H new ATOM 0 HD1 TYR A 4 -3.769 2.374 -1.510 1.00 1.00 H new ATOM 0 HD2 TYR A 4 -2.301 0.140 -4.831 1.00 1.00 H new ATOM 0 HE1 TYR A 4 -2.479 4.322 -2.249 1.00 1.00 H new ATOM 0 HE2 TYR A 4 -1.004 2.092 -5.563 1.00 1.00 H new ATOM 0 HH TYR A 4 -1.538 5.034 -4.842 1.00 1.00 H new ATOM 60 N GLU A 5 -6.429 0.545 -1.213 1.00 1.00 N ATOM 61 CA GLU A 5 -7.574 1.375 -0.848 1.00 1.00 C ATOM 62 C GLU A 5 -7.618 1.582 0.663 1.00 1.00 C ATOM 63 O GLU A 5 -7.844 2.694 1.146 1.00 1.00 O ATOM 64 CB GLU A 5 -8.880 0.736 -1.328 1.00 1.00 C ATOM 65 CG GLU A 5 -9.108 0.865 -2.826 1.00 1.00 C ATOM 66 CD GLU A 5 -9.756 2.181 -3.209 1.00 1.00 C ATOM 67 OE1 GLU A 5 -9.034 3.196 -3.292 1.00 1.00 O ATOM 68 OE2 GLU A 5 -10.987 2.197 -3.428 1.00 1.00 O ATOM 0 H GLU A 5 -6.642 -0.200 -1.877 1.00 1.00 H new ATOM 0 HA GLU A 5 -7.462 2.344 -1.335 1.00 1.00 H new ATOM 0 HB2 GLU A 5 -8.878 -0.320 -1.059 1.00 1.00 H new ATOM 0 HB3 GLU A 5 -9.715 1.197 -0.801 1.00 1.00 H new ATOM 0 HG2 GLU A 5 -8.154 0.771 -3.344 1.00 1.00 H new ATOM 0 HG3 GLU A 5 -9.738 0.043 -3.166 1.00 1.00 H new ATOM 75 N VAL A 6 -7.383 0.503 1.402 1.00 1.00 N ATOM 76 CA VAL A 6 -7.377 0.564 2.857 1.00 1.00 C ATOM 77 C VAL A 6 -6.347 1.572 3.351 1.00 1.00 C ATOM 78 O VAL A 6 -6.619 2.367 4.249 1.00 1.00 O ATOM 79 CB VAL A 6 -7.073 -0.810 3.483 1.00 1.00 C ATOM 80 CG1 VAL A 6 -7.252 -0.765 4.993 1.00 1.00 C ATOM 81 CG2 VAL A 6 -7.954 -1.887 2.864 1.00 1.00 C ATOM 0 H VAL A 6 -7.195 -0.423 1.017 1.00 1.00 H new ATOM 0 HA VAL A 6 -8.375 0.877 3.165 1.00 1.00 H new ATOM 0 HB VAL A 6 -6.033 -1.060 3.274 1.00 1.00 H new ATOM 0 HG11 VAL A 6 -7.032 -1.746 5.415 1.00 1.00 H new ATOM 0 HG12 VAL A 6 -6.572 -0.027 5.418 1.00 1.00 H new ATOM 0 HG13 VAL A 6 -8.280 -0.490 5.230 1.00 1.00 H new ATOM 0 HG21 VAL A 6 -7.725 -2.851 3.319 1.00 1.00 H new ATOM 0 HG22 VAL A 6 -9.002 -1.644 3.038 1.00 1.00 H new ATOM 0 HG23 VAL A 6 -7.767 -1.938 1.791 1.00 1.00 H new ATOM 91 N CYS A 7 -5.165 1.536 2.747 1.00 1.00 N ATOM 92 CA CYS A 7 -4.091 2.449 3.111 1.00 1.00 C ATOM 93 C CYS A 7 -4.384 3.852 2.584 1.00 1.00 C ATOM 94 O CYS A 7 -4.002 4.849 3.196 1.00 1.00 O ATOM 95 CB CYS A 7 -2.763 1.935 2.549 1.00 1.00 C ATOM 96 SG CYS A 7 -1.569 1.374 3.808 1.00 1.00 S ATOM 0 H CYS A 7 -4.927 0.882 2.001 1.00 1.00 H new ATOM 0 HA CYS A 7 -4.021 2.499 4.198 1.00 1.00 H new ATOM 0 HB2 CYS A 7 -2.968 1.109 1.868 1.00 1.00 H new ATOM 0 HB3 CYS A 7 -2.303 2.728 1.959 1.00 1.00 H new ATOM 101 N LEU A 8 -5.075 3.919 1.449 1.00 1.00 N ATOM 102 CA LEU A 8 -5.435 5.191 0.840 1.00 1.00 C ATOM 103 C LEU A 8 -6.441 5.928 1.711 1.00 1.00 C ATOM 104 O LEU A 8 -6.478 7.157 1.741 1.00 1.00 O ATOM 105 CB LEU A 8 -6.031 4.959 -0.548 1.00 1.00 C ATOM 106 CG LEU A 8 -5.009 4.890 -1.678 1.00 1.00 C ATOM 107 CD1 LEU A 8 -5.590 4.166 -2.882 1.00 1.00 C ATOM 108 CD2 LEU A 8 -4.540 6.285 -2.061 1.00 1.00 C ATOM 0 H LEU A 8 -5.397 3.101 0.932 1.00 1.00 H new ATOM 0 HA LEU A 8 -4.534 5.797 0.747 1.00 1.00 H new ATOM 0 HB2 LEU A 8 -6.599 4.029 -0.533 1.00 1.00 H new ATOM 0 HB3 LEU A 8 -6.737 5.761 -0.764 1.00 1.00 H new ATOM 0 HG LEU A 8 -4.145 4.325 -1.326 1.00 1.00 H new ATOM 0 HD11 LEU A 8 -4.846 4.127 -3.677 1.00 1.00 H new ATOM 0 HD12 LEU A 8 -5.869 3.152 -2.597 1.00 1.00 H new ATOM 0 HD13 LEU A 8 -6.472 4.699 -3.236 1.00 1.00 H new ATOM 0 HD21 LEU A 8 -3.811 6.215 -2.869 1.00 1.00 H new ATOM 0 HD22 LEU A 8 -5.393 6.877 -2.392 1.00 1.00 H new ATOM 0 HD23 LEU A 8 -4.079 6.764 -1.197 1.00 1.00 H new ATOM 120 N GLN A 9 -7.259 5.162 2.421 1.00 1.00 N ATOM 121 CA GLN A 9 -8.264 5.736 3.295 1.00 1.00 C ATOM 122 C GLN A 9 -7.627 6.314 4.552 1.00 1.00 C ATOM 123 O GLN A 9 -7.651 7.524 4.774 1.00 1.00 O ATOM 124 CB GLN A 9 -9.307 4.683 3.674 1.00 1.00 C ATOM 125 CG GLN A 9 -10.139 4.205 2.496 1.00 1.00 C ATOM 126 CD GLN A 9 -10.791 2.860 2.745 1.00 1.00 C ATOM 127 OE1 GLN A 9 -11.136 2.525 3.879 1.00 1.00 O ATOM 128 NE2 GLN A 9 -10.960 2.082 1.684 1.00 1.00 N ATOM 0 H GLN A 9 -7.243 4.142 2.406 1.00 1.00 H new ATOM 0 HA GLN A 9 -8.757 6.545 2.755 1.00 1.00 H new ATOM 0 HB2 GLN A 9 -8.802 3.828 4.123 1.00 1.00 H new ATOM 0 HB3 GLN A 9 -9.970 5.097 4.434 1.00 1.00 H new ATOM 0 HG2 GLN A 9 -10.911 4.943 2.279 1.00 1.00 H new ATOM 0 HG3 GLN A 9 -9.504 4.138 1.612 1.00 1.00 H new ATOM 0 HE21 GLN A 9 -10.658 2.402 0.764 1.00 1.00 H new ATOM 0 HE22 GLN A 9 -11.392 1.164 1.788 1.00 1.00 H new ATOM 137 N GLN A 10 -7.067 5.438 5.377 1.00 1.00 N ATOM 138 CA GLN A 10 -6.433 5.862 6.620 1.00 1.00 C ATOM 139 C GLN A 10 -5.119 6.594 6.386 1.00 1.00 C ATOM 140 O GLN A 10 -4.514 7.113 7.323 1.00 1.00 O ATOM 141 CB GLN A 10 -6.213 4.666 7.548 1.00 1.00 C ATOM 142 CG GLN A 10 -7.408 3.729 7.629 1.00 1.00 C ATOM 143 CD GLN A 10 -7.312 2.760 8.792 1.00 1.00 C ATOM 144 OE1 GLN A 10 -6.244 2.582 9.379 1.00 1.00 O ATOM 145 NE2 GLN A 10 -8.430 2.128 9.129 1.00 1.00 N ATOM 0 H GLN A 10 -7.039 4.432 5.209 1.00 1.00 H new ATOM 0 HA GLN A 10 -7.115 6.567 7.096 1.00 1.00 H new ATOM 0 HB2 GLN A 10 -5.345 4.105 7.203 1.00 1.00 H new ATOM 0 HB3 GLN A 10 -5.980 5.031 8.548 1.00 1.00 H new ATOM 0 HG2 GLN A 10 -8.320 4.317 7.726 1.00 1.00 H new ATOM 0 HG3 GLN A 10 -7.488 3.167 6.698 1.00 1.00 H new ATOM 0 HE21 GLN A 10 -9.292 2.307 8.614 1.00 1.00 H new ATOM 0 HE22 GLN A 10 -8.427 1.463 9.903 1.00 1.00 H new ATOM 154 N HIS A 11 -4.679 6.618 5.146 1.00 1.00 N ATOM 155 CA HIS A 11 -3.432 7.266 4.791 1.00 1.00 C ATOM 156 C HIS A 11 -3.364 7.598 3.303 1.00 1.00 C ATOM 157 O HIS A 11 -4.244 7.229 2.531 1.00 1.00 O ATOM 158 CB HIS A 11 -2.277 6.345 5.147 1.00 1.00 C ATOM 159 CG HIS A 11 -2.125 6.102 6.615 1.00 1.00 C ATOM 160 ND1 HIS A 11 -2.638 5.130 7.404 1.00 1.00 N flip ATOM 161 CD2 HIS A 11 -1.377 6.911 7.442 1.00 1.00 C flip ATOM 162 CE1 HIS A 11 -2.194 5.367 8.682 1.00 1.00 C flip ATOM 163 NE2 HIS A 11 -1.434 6.447 8.679 1.00 1.00 N flip ATOM 0 H HIS A 11 -5.170 6.193 4.360 1.00 1.00 H new ATOM 0 HA HIS A 11 -3.370 8.202 5.346 1.00 1.00 H new ATOM 0 HB2 HIS A 11 -2.419 5.389 4.643 1.00 1.00 H new ATOM 0 HB3 HIS A 11 -1.352 6.774 4.762 1.00 1.00 H new ATOM 0 HD2 HIS A 11 -0.829 7.788 7.129 1.00 1.00 H new ATOM 0 HE1 HIS A 11 -2.428 4.767 9.549 1.00 1.00 H new ATOM 0 HE2 HIS A 11 -0.970 6.854 9.492 1.00 1.00 H new ATOM 172 N GLY A 12 -2.292 8.277 2.908 1.00 1.00 N ATOM 173 CA GLY A 12 -2.095 8.634 1.515 1.00 1.00 C ATOM 174 C GLY A 12 -0.752 8.144 1.009 1.00 1.00 C ATOM 175 O GLY A 12 0.216 8.902 0.961 1.00 1.00 O ATOM 0 H GLY A 12 -1.550 8.589 3.534 1.00 1.00 H new ATOM 0 HA2 GLY A 12 -2.893 8.204 0.910 1.00 1.00 H new ATOM 0 HA3 GLY A 12 -2.157 9.716 1.402 1.00 1.00 H new ATOM 179 N ASN A 13 -0.687 6.861 0.660 1.00 1.00 N ATOM 180 CA ASN A 13 0.555 6.255 0.192 1.00 1.00 C ATOM 181 C ASN A 13 0.378 5.523 -1.126 1.00 1.00 C ATOM 182 O ASN A 13 -0.717 5.471 -1.683 1.00 1.00 O ATOM 183 CB ASN A 13 1.052 5.262 1.228 1.00 1.00 C ATOM 184 CG ASN A 13 1.705 5.934 2.419 1.00 1.00 C ATOM 185 OD1 ASN A 13 1.721 7.161 2.521 1.00 1.00 O ATOM 186 ND2 ASN A 13 2.248 5.132 3.327 1.00 1.00 N ATOM 0 H ASN A 13 -1.481 6.222 0.693 1.00 1.00 H new ATOM 0 HA ASN A 13 1.272 7.062 0.041 1.00 1.00 H new ATOM 0 HB2 ASN A 13 0.215 4.654 1.573 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.767 4.584 0.762 1.00 1.00 H new ATOM 0 HD21 ASN A 13 2.702 5.527 4.150 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.211 4.120 3.201 1.00 1.00 H new ATOM 193 N VAL A 14 1.474 4.940 -1.603 1.00 1.00 N ATOM 194 CA VAL A 14 1.468 4.186 -2.840 1.00 1.00 C ATOM 195 C VAL A 14 2.379 2.958 -2.737 1.00 1.00 C ATOM 196 O VAL A 14 1.987 1.950 -2.154 1.00 1.00 O ATOM 197 CB VAL A 14 1.878 5.071 -4.028 1.00 1.00 C ATOM 198 CG1 VAL A 14 1.799 4.299 -5.337 1.00 1.00 C ATOM 199 CG2 VAL A 14 1.012 6.324 -4.085 1.00 1.00 C ATOM 0 H VAL A 14 2.383 4.980 -1.142 1.00 1.00 H new ATOM 0 HA VAL A 14 0.450 3.839 -3.014 1.00 1.00 H new ATOM 0 HB VAL A 14 2.914 5.376 -3.882 1.00 1.00 H new ATOM 0 HG11 VAL A 14 2.094 4.949 -6.161 1.00 1.00 H new ATOM 0 HG12 VAL A 14 2.469 3.440 -5.294 1.00 1.00 H new ATOM 0 HG13 VAL A 14 0.777 3.954 -5.495 1.00 1.00 H new ATOM 0 HG21 VAL A 14 1.317 6.939 -4.932 1.00 1.00 H new ATOM 0 HG22 VAL A 14 -0.034 6.039 -4.201 1.00 1.00 H new ATOM 0 HG23 VAL A 14 1.133 6.892 -3.163 1.00 1.00 H new ATOM 209 N LYS A 15 3.588 3.028 -3.286 1.00 1.00 N ATOM 210 CA LYS A 15 4.499 1.895 -3.220 1.00 1.00 C ATOM 211 C LYS A 15 4.854 1.570 -1.775 1.00 1.00 C ATOM 212 O LYS A 15 5.047 0.410 -1.420 1.00 1.00 O ATOM 213 CB LYS A 15 5.769 2.175 -4.022 1.00 1.00 C ATOM 214 CG LYS A 15 5.599 1.960 -5.517 1.00 1.00 C ATOM 215 CD LYS A 15 4.965 3.169 -6.182 1.00 1.00 C ATOM 216 CE LYS A 15 5.565 3.429 -7.555 1.00 1.00 C ATOM 217 NZ LYS A 15 4.874 2.653 -8.623 1.00 1.00 N ATOM 0 H LYS A 15 3.954 3.845 -3.774 1.00 1.00 H new ATOM 0 HA LYS A 15 3.994 1.033 -3.656 1.00 1.00 H new ATOM 0 HB2 LYS A 15 6.083 3.204 -3.844 1.00 1.00 H new ATOM 0 HB3 LYS A 15 6.569 1.530 -3.658 1.00 1.00 H new ATOM 0 HG2 LYS A 15 6.570 1.761 -5.970 1.00 1.00 H new ATOM 0 HG3 LYS A 15 4.980 1.080 -5.692 1.00 1.00 H new ATOM 0 HD2 LYS A 15 3.891 3.011 -6.277 1.00 1.00 H new ATOM 0 HD3 LYS A 15 5.104 4.047 -5.551 1.00 1.00 H new ATOM 0 HE2 LYS A 15 5.502 4.493 -7.782 1.00 1.00 H new ATOM 0 HE3 LYS A 15 6.623 3.167 -7.544 1.00 1.00 H new ATOM 0 HZ1 LYS A 15 5.314 2.860 -9.542 1.00 1.00 H new ATOM 0 HZ2 LYS A 15 4.955 1.636 -8.421 1.00 1.00 H new ATOM 0 HZ3 LYS A 15 3.870 2.921 -8.652 1.00 1.00 H new ATOM 231 N GLU A 16 4.934 2.601 -0.943 1.00 1.00 N ATOM 232 CA GLU A 16 5.263 2.410 0.465 1.00 1.00 C ATOM 233 C GLU A 16 4.228 1.520 1.152 1.00 1.00 C ATOM 234 O GLU A 16 4.570 0.478 1.712 1.00 1.00 O ATOM 235 CB GLU A 16 5.376 3.754 1.196 1.00 1.00 C ATOM 236 CG GLU A 16 4.388 4.808 0.723 1.00 1.00 C ATOM 237 CD GLU A 16 5.054 5.919 -0.064 1.00 1.00 C ATOM 238 OE1 GLU A 16 5.184 5.777 -1.299 1.00 1.00 O ATOM 239 OE2 GLU A 16 5.446 6.932 0.553 1.00 1.00 O ATOM 0 H GLU A 16 4.777 3.571 -1.215 1.00 1.00 H new ATOM 0 HA GLU A 16 6.232 1.914 0.511 1.00 1.00 H new ATOM 0 HB2 GLU A 16 5.229 3.587 2.263 1.00 1.00 H new ATOM 0 HB3 GLU A 16 6.388 4.139 1.070 1.00 1.00 H new ATOM 0 HG2 GLU A 16 3.626 4.335 0.103 1.00 1.00 H new ATOM 0 HG3 GLU A 16 3.877 5.235 1.586 1.00 1.00 H new ATOM 246 N CYS A 17 2.960 1.928 1.107 1.00 1.00 N ATOM 247 CA CYS A 17 1.896 1.163 1.726 1.00 1.00 C ATOM 248 C CYS A 17 1.642 -0.135 0.967 1.00 1.00 C ATOM 249 O CYS A 17 1.468 -1.188 1.574 1.00 1.00 O ATOM 250 CB CYS A 17 0.626 2.006 1.774 1.00 1.00 C ATOM 251 SG CYS A 17 0.097 2.485 3.454 1.00 1.00 S ATOM 0 H CYS A 17 2.652 2.785 0.647 1.00 1.00 H new ATOM 0 HA CYS A 17 2.197 0.902 2.741 1.00 1.00 H new ATOM 0 HB2 CYS A 17 0.783 2.910 1.185 1.00 1.00 H new ATOM 0 HB3 CYS A 17 -0.182 1.451 1.297 1.00 1.00 H new ATOM 256 N GLU A 18 1.610 -0.056 -0.360 1.00 1.00 N ATOM 257 CA GLU A 18 1.373 -1.217 -1.185 1.00 1.00 C ATOM 258 C GLU A 18 2.447 -2.274 -0.966 1.00 1.00 C ATOM 259 O GLU A 18 2.149 -3.426 -0.645 1.00 1.00 O ATOM 260 CB GLU A 18 1.354 -0.779 -2.640 1.00 1.00 C ATOM 261 CG GLU A 18 0.181 0.120 -3.004 1.00 1.00 C ATOM 262 CD GLU A 18 -0.455 0.822 -1.815 1.00 1.00 C ATOM 263 OE1 GLU A 18 -1.026 0.124 -0.952 1.00 1.00 O ATOM 264 OE2 GLU A 18 -0.377 2.065 -1.745 1.00 1.00 O ATOM 0 H GLU A 18 1.747 0.810 -0.882 1.00 1.00 H new ATOM 0 HA GLU A 18 0.415 -1.662 -0.914 1.00 1.00 H new ATOM 0 HB2 GLU A 18 2.283 -0.254 -2.862 1.00 1.00 H new ATOM 0 HB3 GLU A 18 1.329 -1.665 -3.275 1.00 1.00 H new ATOM 0 HG2 GLU A 18 0.520 0.871 -3.717 1.00 1.00 H new ATOM 0 HG3 GLU A 18 -0.578 -0.478 -3.508 1.00 1.00 H new ATOM 271 N GLU A 19 3.698 -1.874 -1.145 1.00 1.00 N ATOM 272 CA GLU A 19 4.823 -2.786 -0.971 1.00 1.00 C ATOM 273 C GLU A 19 4.950 -3.242 0.481 1.00 1.00 C ATOM 274 O GLU A 19 5.338 -4.378 0.746 1.00 1.00 O ATOM 275 CB GLU A 19 6.126 -2.124 -1.427 1.00 1.00 C ATOM 276 CG GLU A 19 6.094 -1.652 -2.873 1.00 1.00 C ATOM 277 CD GLU A 19 6.161 -2.799 -3.865 1.00 1.00 C ATOM 278 OE1 GLU A 19 7.278 -3.293 -4.127 1.00 1.00 O ATOM 279 OE2 GLU A 19 5.095 -3.203 -4.377 1.00 1.00 O ATOM 0 H GLU A 19 3.961 -0.925 -1.410 1.00 1.00 H new ATOM 0 HA GLU A 19 4.634 -3.664 -1.588 1.00 1.00 H new ATOM 0 HB2 GLU A 19 6.337 -1.273 -0.780 1.00 1.00 H new ATOM 0 HB3 GLU A 19 6.946 -2.831 -1.302 1.00 1.00 H new ATOM 0 HG2 GLU A 19 5.181 -1.081 -3.045 1.00 1.00 H new ATOM 0 HG3 GLU A 19 6.930 -0.976 -3.049 1.00 1.00 H new ATOM 286 N ALA A 20 4.620 -2.358 1.421 1.00 1.00 N ATOM 287 CA ALA A 20 4.706 -2.697 2.838 1.00 1.00 C ATOM 288 C ALA A 20 3.341 -3.066 3.409 1.00 1.00 C ATOM 289 O ALA A 20 3.171 -3.166 4.624 1.00 1.00 O ATOM 290 CB ALA A 20 5.304 -1.538 3.616 1.00 1.00 C ATOM 0 H ALA A 20 4.294 -1.411 1.229 1.00 1.00 H new ATOM 0 HA ALA A 20 5.354 -3.568 2.935 1.00 1.00 H new ATOM 0 HB1 ALA A 20 5.364 -1.801 4.672 1.00 1.00 H new ATOM 0 HB2 ALA A 20 6.304 -1.324 3.238 1.00 1.00 H new ATOM 0 HB3 ALA A 20 4.674 -0.656 3.497 1.00 1.00 H new ATOM 296 N CYS A 21 2.372 -3.270 2.527 1.00 1.00 N ATOM 297 CA CYS A 21 1.024 -3.628 2.942 1.00 1.00 C ATOM 298 C CYS A 21 1.008 -5.011 3.576 1.00 1.00 C ATOM 299 O CYS A 21 0.518 -5.192 4.692 1.00 1.00 O ATOM 300 CB CYS A 21 0.074 -3.592 1.741 1.00 1.00 C ATOM 301 SG CYS A 21 -1.486 -2.703 2.051 1.00 1.00 S ATOM 0 H CYS A 21 2.496 -3.193 1.517 1.00 1.00 H new ATOM 0 HA CYS A 21 0.688 -2.902 3.683 1.00 1.00 H new ATOM 0 HB2 CYS A 21 0.586 -3.123 0.901 1.00 1.00 H new ATOM 0 HB3 CYS A 21 -0.156 -4.615 1.443 1.00 1.00 H new ATOM 306 N LYS A 22 1.545 -5.982 2.852 1.00 1.00 N ATOM 307 CA LYS A 22 1.599 -7.354 3.326 1.00 1.00 C ATOM 308 C LYS A 22 3.030 -7.777 3.661 1.00 1.00 C ATOM 309 O LYS A 22 3.257 -8.888 4.141 1.00 1.00 O ATOM 310 CB LYS A 22 1.009 -8.302 2.276 1.00 1.00 C ATOM 311 CG LYS A 22 1.013 -7.748 0.858 1.00 1.00 C ATOM 312 CD LYS A 22 0.639 -8.815 -0.159 1.00 1.00 C ATOM 313 CE LYS A 22 1.126 -8.453 -1.554 1.00 1.00 C ATOM 314 NZ LYS A 22 1.673 -9.635 -2.278 1.00 1.00 N ATOM 0 H LYS A 22 1.952 -5.842 1.927 1.00 1.00 H new ATOM 0 HA LYS A 22 1.007 -7.411 4.239 1.00 1.00 H new ATOM 0 HB2 LYS A 22 1.571 -9.236 2.290 1.00 1.00 H new ATOM 0 HB3 LYS A 22 -0.016 -8.543 2.556 1.00 1.00 H new ATOM 0 HG2 LYS A 22 0.311 -6.917 0.789 1.00 1.00 H new ATOM 0 HG3 LYS A 22 2.001 -7.351 0.624 1.00 1.00 H new ATOM 0 HD2 LYS A 22 1.069 -9.771 0.141 1.00 1.00 H new ATOM 0 HD3 LYS A 22 -0.443 -8.942 -0.172 1.00 1.00 H new ATOM 0 HE2 LYS A 22 0.302 -8.027 -2.126 1.00 1.00 H new ATOM 0 HE3 LYS A 22 1.895 -7.684 -1.481 1.00 1.00 H new ATOM 0 HZ1 LYS A 22 1.994 -9.345 -3.224 1.00 1.00 H new ATOM 0 HZ2 LYS A 22 2.476 -10.027 -1.746 1.00 1.00 H new ATOM 0 HZ3 LYS A 22 0.932 -10.359 -2.371 1.00 1.00 H new ATOM 328 N HIS A 23 3.996 -6.894 3.407 1.00 1.00 N ATOM 329 CA HIS A 23 5.391 -7.201 3.687 1.00 1.00 C ATOM 330 C HIS A 23 5.863 -6.482 4.951 1.00 1.00 C ATOM 331 O HIS A 23 5.944 -5.254 4.981 1.00 1.00 O ATOM 332 CB HIS A 23 6.266 -6.803 2.496 1.00 1.00 C ATOM 333 CG HIS A 23 6.867 -7.974 1.779 1.00 1.00 C ATOM 334 ND1 HIS A 23 8.227 -8.139 1.615 1.00 1.00 N ATOM 335 CD2 HIS A 23 6.286 -9.042 1.182 1.00 1.00 C ATOM 336 CE1 HIS A 23 8.456 -9.255 0.946 1.00 1.00 C ATOM 337 NE2 HIS A 23 7.295 -9.821 0.673 1.00 1.00 N ATOM 0 H HIS A 23 3.836 -5.968 3.011 1.00 1.00 H new ATOM 0 HA HIS A 23 5.480 -8.275 3.851 1.00 1.00 H new ATOM 0 HB2 HIS A 23 5.667 -6.224 1.793 1.00 1.00 H new ATOM 0 HB3 HIS A 23 7.066 -6.151 2.845 1.00 1.00 H new ATOM 0 HD2 HIS A 23 5.227 -9.243 1.118 1.00 1.00 H new ATOM 0 HE1 HIS A 23 9.427 -9.639 0.670 1.00 1.00 H new ATOM 0 HE2 HIS A 23 7.168 -10.697 0.165 1.00 1.00 H new ATOM 346 N PRO A 24 6.182 -7.239 6.017 1.00 1.00 N ATOM 347 CA PRO A 24 6.645 -6.665 7.282 1.00 1.00 C ATOM 348 C PRO A 24 7.918 -5.849 7.114 1.00 1.00 C ATOM 349 O PRO A 24 9.026 -6.346 7.320 1.00 1.00 O ATOM 350 CB PRO A 24 6.910 -7.880 8.168 1.00 1.00 C ATOM 351 CG PRO A 24 6.134 -8.990 7.548 1.00 1.00 C ATOM 352 CD PRO A 24 6.117 -8.706 6.074 1.00 1.00 C ATOM 0 HA PRO A 24 5.911 -5.976 7.699 1.00 1.00 H new ATOM 0 HB2 PRO A 24 7.974 -8.116 8.206 1.00 1.00 H new ATOM 0 HB3 PRO A 24 6.587 -7.698 9.193 1.00 1.00 H new ATOM 0 HG2 PRO A 24 6.598 -9.954 7.755 1.00 1.00 H new ATOM 0 HG3 PRO A 24 5.122 -9.031 7.950 1.00 1.00 H new ATOM 0 HD2 PRO A 24 6.963 -9.167 5.565 1.00 1.00 H new ATOM 0 HD3 PRO A 24 5.213 -9.088 5.600 1.00 1.00 H new ATOM 360 N VAL A 25 7.744 -4.595 6.738 1.00 1.00 N ATOM 361 CA VAL A 25 8.864 -3.687 6.534 1.00 1.00 C ATOM 362 C VAL A 25 9.812 -3.697 7.734 1.00 1.00 C ATOM 363 O VAL A 25 9.526 -3.098 8.770 1.00 1.00 O ATOM 364 CB VAL A 25 8.378 -2.244 6.278 1.00 1.00 C ATOM 365 CG1 VAL A 25 7.589 -1.722 7.469 1.00 1.00 C ATOM 366 CG2 VAL A 25 9.553 -1.331 5.965 1.00 1.00 C ATOM 0 H VAL A 25 6.830 -4.177 6.566 1.00 1.00 H new ATOM 0 HA VAL A 25 9.402 -4.040 5.654 1.00 1.00 H new ATOM 0 HB VAL A 25 7.715 -2.255 5.413 1.00 1.00 H new ATOM 0 HG11 VAL A 25 7.256 -0.704 7.267 1.00 1.00 H new ATOM 0 HG12 VAL A 25 6.722 -2.360 7.639 1.00 1.00 H new ATOM 0 HG13 VAL A 25 8.223 -1.727 8.356 1.00 1.00 H new ATOM 0 HG21 VAL A 25 9.190 -0.319 5.788 1.00 1.00 H new ATOM 0 HG22 VAL A 25 10.245 -1.326 6.808 1.00 1.00 H new ATOM 0 HG23 VAL A 25 10.068 -1.693 5.075 1.00 1.00 H new ATOM 376 N GLU A 26 10.940 -4.383 7.583 1.00 1.00 N ATOM 377 CA GLU A 26 11.930 -4.473 8.651 1.00 1.00 C ATOM 378 C GLU A 26 11.318 -5.084 9.910 1.00 1.00 C ATOM 379 O GLU A 26 11.904 -4.904 10.998 1.00 1.00 O ATOM 380 CB GLU A 26 12.497 -3.086 8.965 1.00 1.00 C ATOM 381 CG GLU A 26 13.896 -2.865 8.414 1.00 1.00 C ATOM 382 CD GLU A 26 14.962 -3.578 9.225 1.00 1.00 C ATOM 383 OE1 GLU A 26 15.261 -4.749 8.911 1.00 1.00 O ATOM 384 OE2 GLU A 26 15.493 -2.965 10.173 1.00 1.00 O ATOM 385 OXT GLU A 26 10.260 -5.736 9.796 1.00 1.00 O ATOM 0 H GLU A 26 11.192 -4.885 6.731 1.00 1.00 H new ATOM 0 HA GLU A 26 12.739 -5.120 8.312 1.00 1.00 H new ATOM 0 HB2 GLU A 26 11.830 -2.328 8.555 1.00 1.00 H new ATOM 0 HB3 GLU A 26 12.514 -2.945 10.046 1.00 1.00 H new ATOM 0 HG2 GLU A 26 13.935 -3.214 7.382 1.00 1.00 H new ATOM 0 HG3 GLU A 26 14.111 -1.797 8.397 1.00 1.00 H new TER 392 GLU A 26