USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 246 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 NoAdj-H: A 22 HIS HE2 : A 22 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 26 HIS HE2 : A 26 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 176:sc= -0.0101 (180deg=-0.0311) USER MOD Single : A 2 LYS NZ :NH3+ 160:sc= -0.0947 (180deg=-0.468) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= -0.17 X(o=-0.17,f=-0.012) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 27 THR OG1 : rot 180:sc= -0.186 USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 15.638 -0.688 0.448 1.00 4.50 N ATOM 2 CA MET A 1 14.179 -0.660 0.700 1.00 3.96 C ATOM 3 C MET A 1 13.712 0.752 1.056 1.00 2.83 C ATOM 4 O MET A 1 13.065 0.967 2.080 1.00 3.15 O ATOM 5 CB MET A 1 13.798 -1.652 1.811 1.00 4.62 C ATOM 6 CG MET A 1 14.500 -1.405 3.137 1.00 5.46 C ATOM 7 SD MET A 1 13.958 -2.543 4.427 1.00 6.29 S ATOM 8 CE MET A 1 14.894 -1.932 5.826 1.00 7.14 C ATOM 0 H1 MET A 1 15.942 -1.668 0.275 1.00 4.50 H new ATOM 0 H2 MET A 1 15.858 -0.105 -0.385 1.00 4.50 H new ATOM 0 H3 MET A 1 16.141 -0.311 1.277 1.00 4.50 H new ATOM 0 HA MET A 1 13.674 -0.963 -0.217 1.00 3.96 H new ATOM 0 HB2 MET A 1 12.721 -1.606 1.969 1.00 4.62 H new ATOM 0 HB3 MET A 1 14.028 -2.663 1.474 1.00 4.62 H new ATOM 0 HG2 MET A 1 15.577 -1.504 2.999 1.00 5.46 H new ATOM 0 HG3 MET A 1 14.313 -0.380 3.458 1.00 5.46 H new ATOM 0 HE1 MET A 1 14.668 -2.534 6.706 1.00 7.14 H new ATOM 0 HE2 MET A 1 15.960 -1.996 5.607 1.00 7.14 H new ATOM 0 HE3 MET A 1 14.625 -0.893 6.018 1.00 7.14 H new ATOM 20 N LYS A 2 14.054 1.715 0.203 1.00 2.07 N ATOM 21 CA LYS A 2 13.591 3.089 0.378 1.00 1.44 C ATOM 22 C LYS A 2 12.078 3.175 0.181 1.00 1.07 C ATOM 23 O LYS A 2 11.383 3.754 1.020 1.00 1.15 O ATOM 24 CB LYS A 2 14.307 4.055 -0.579 1.00 2.11 C ATOM 25 CG LYS A 2 15.666 4.524 -0.090 1.00 2.75 C ATOM 26 CD LYS A 2 16.658 3.380 0.022 1.00 3.31 C ATOM 27 CE LYS A 2 17.970 3.841 0.633 1.00 4.33 C ATOM 28 NZ LYS A 2 17.776 4.415 1.991 1.00 4.97 N ATOM 0 H LYS A 2 14.648 1.570 -0.613 1.00 2.07 H new ATOM 0 HA LYS A 2 13.833 3.388 1.398 1.00 1.44 H new ATOM 0 HB2 LYS A 2 14.430 3.566 -1.545 1.00 2.11 H new ATOM 0 HB3 LYS A 2 13.671 4.926 -0.741 1.00 2.11 H new ATOM 0 HG2 LYS A 2 16.057 5.277 -0.774 1.00 2.75 H new ATOM 0 HG3 LYS A 2 15.555 5.004 0.882 1.00 2.75 H new ATOM 0 HD2 LYS A 2 16.231 2.584 0.632 1.00 3.31 H new ATOM 0 HD3 LYS A 2 16.843 2.959 -0.966 1.00 3.31 H new ATOM 0 HE2 LYS A 2 18.660 2.999 0.690 1.00 4.33 H new ATOM 0 HE3 LYS A 2 18.430 4.587 -0.015 1.00 4.33 H new ATOM 0 HZ1 LYS A 2 18.680 4.404 2.505 1.00 4.97 H new ATOM 0 HZ2 LYS A 2 17.437 5.395 1.909 1.00 4.97 H new ATOM 0 HZ3 LYS A 2 17.075 3.848 2.511 1.00 4.97 H new ATOM 42 N PRO A 3 11.538 2.618 -0.930 1.00 0.85 N ATOM 43 CA PRO A 3 10.090 2.520 -1.134 1.00 0.57 C ATOM 44 C PRO A 3 9.391 1.715 -0.060 1.00 0.42 C ATOM 45 O PRO A 3 10.014 1.086 0.798 1.00 0.58 O ATOM 46 CB PRO A 3 9.954 1.798 -2.473 1.00 0.65 C ATOM 47 CG PRO A 3 11.211 2.110 -3.172 1.00 1.14 C ATOM 48 CD PRO A 3 12.266 2.095 -2.104 1.00 1.08 C ATOM 0 HA PRO A 3 9.630 3.508 -1.105 1.00 0.57 H new ATOM 0 HB2 PRO A 3 9.828 0.724 -2.337 1.00 0.65 H new ATOM 0 HB3 PRO A 3 9.088 2.152 -3.032 1.00 0.65 H new ATOM 0 HG2 PRO A 3 11.424 1.374 -3.947 1.00 1.14 H new ATOM 0 HG3 PRO A 3 11.159 3.083 -3.661 1.00 1.14 H new ATOM 0 HD2 PRO A 3 12.652 1.091 -1.928 1.00 1.08 H new ATOM 0 HD3 PRO A 3 13.118 2.722 -2.366 1.00 1.08 H new ATOM 56 N TYR A 4 8.085 1.726 -0.151 1.00 0.26 N ATOM 57 CA TYR A 4 7.243 1.044 0.797 1.00 0.19 C ATOM 58 C TYR A 4 6.454 -0.040 0.094 1.00 0.15 C ATOM 59 O TYR A 4 5.797 0.206 -0.911 1.00 0.21 O ATOM 60 CB TYR A 4 6.322 2.042 1.494 1.00 0.27 C ATOM 61 CG TYR A 4 7.066 2.922 2.473 1.00 0.46 C ATOM 62 CD1 TYR A 4 7.636 4.126 2.079 1.00 0.56 C ATOM 63 CD2 TYR A 4 7.220 2.528 3.796 1.00 0.68 C ATOM 64 CE1 TYR A 4 8.335 4.910 2.976 1.00 0.76 C ATOM 65 CE2 TYR A 4 7.913 3.308 4.696 1.00 0.88 C ATOM 66 CZ TYR A 4 8.470 4.496 4.283 1.00 0.91 C ATOM 67 OH TYR A 4 9.163 5.273 5.183 1.00 1.11 O ATOM 0 H TYR A 4 7.574 2.211 -0.889 1.00 0.26 H new ATOM 0 HA TYR A 4 7.862 0.572 1.561 1.00 0.19 H new ATOM 0 HB2 TYR A 4 5.834 2.666 0.746 1.00 0.27 H new ATOM 0 HB3 TYR A 4 5.535 1.501 2.020 1.00 0.27 H new ATOM 0 HD1 TYR A 4 7.531 4.454 1.055 1.00 0.56 H new ATOM 0 HD2 TYR A 4 6.789 1.594 4.125 1.00 0.68 H new ATOM 0 HE1 TYR A 4 8.774 5.843 2.654 1.00 0.76 H new ATOM 0 HE2 TYR A 4 8.018 2.988 5.722 1.00 0.88 H new ATOM 0 HH TYR A 4 9.163 4.836 6.060 1.00 1.11 H new ATOM 77 N VAL A 5 6.549 -1.243 0.606 1.00 0.22 N ATOM 78 CA VAL A 5 5.934 -2.385 -0.037 1.00 0.18 C ATOM 79 C VAL A 5 4.552 -2.661 0.542 1.00 0.14 C ATOM 80 O VAL A 5 4.282 -2.370 1.710 1.00 0.19 O ATOM 81 CB VAL A 5 6.819 -3.641 0.096 1.00 0.25 C ATOM 82 CG1 VAL A 5 8.265 -3.312 -0.233 1.00 0.35 C ATOM 83 CG2 VAL A 5 6.714 -4.257 1.484 1.00 0.30 C ATOM 0 H VAL A 5 7.048 -1.460 1.469 1.00 0.22 H new ATOM 0 HA VAL A 5 5.828 -2.145 -1.095 1.00 0.18 H new ATOM 0 HB VAL A 5 6.455 -4.378 -0.620 1.00 0.25 H new ATOM 0 HG11 VAL A 5 8.874 -4.210 -0.134 1.00 0.35 H new ATOM 0 HG12 VAL A 5 8.330 -2.941 -1.256 1.00 0.35 H new ATOM 0 HG13 VAL A 5 8.630 -2.548 0.454 1.00 0.35 H new ATOM 0 HG21 VAL A 5 7.351 -5.140 1.540 1.00 0.30 H new ATOM 0 HG22 VAL A 5 7.035 -3.530 2.230 1.00 0.30 H new ATOM 0 HG23 VAL A 5 5.680 -4.543 1.678 1.00 0.30 H new ATOM 93 N CYS A 6 3.674 -3.193 -0.294 1.00 0.12 N ATOM 94 CA CYS A 6 2.337 -3.564 0.132 1.00 0.13 C ATOM 95 C CYS A 6 2.384 -4.790 1.026 1.00 0.16 C ATOM 96 O CYS A 6 2.950 -5.819 0.660 1.00 0.20 O ATOM 97 CB CYS A 6 1.443 -3.853 -1.071 1.00 0.13 C ATOM 98 SG CYS A 6 -0.278 -4.165 -0.633 1.00 0.21 S ATOM 0 H CYS A 6 3.867 -3.378 -1.278 1.00 0.12 H new ATOM 0 HA CYS A 6 1.922 -2.725 0.690 1.00 0.13 H new ATOM 0 HB2 CYS A 6 1.487 -3.007 -1.757 1.00 0.13 H new ATOM 0 HB3 CYS A 6 1.836 -4.718 -1.606 1.00 0.13 H new ATOM 103 N ILE A 7 1.746 -4.677 2.176 1.00 0.21 N ATOM 104 CA ILE A 7 1.742 -5.720 3.176 1.00 0.27 C ATOM 105 C ILE A 7 0.899 -6.904 2.710 1.00 0.25 C ATOM 106 O ILE A 7 1.152 -8.049 3.080 1.00 0.32 O ATOM 107 CB ILE A 7 1.174 -5.182 4.516 1.00 0.36 C ATOM 108 CG1 ILE A 7 2.048 -4.060 5.102 1.00 0.49 C ATOM 109 CG2 ILE A 7 1.028 -6.301 5.526 1.00 0.46 C ATOM 110 CD1 ILE A 7 1.944 -2.734 4.376 1.00 0.67 C ATOM 0 H ILE A 7 1.212 -3.850 2.441 1.00 0.21 H new ATOM 0 HA ILE A 7 2.770 -6.049 3.326 1.00 0.27 H new ATOM 0 HB ILE A 7 0.191 -4.764 4.300 1.00 0.36 H new ATOM 0 HG12 ILE A 7 1.772 -3.910 6.146 1.00 0.49 H new ATOM 0 HG13 ILE A 7 3.088 -4.385 5.091 1.00 0.49 H new ATOM 0 HG21 ILE A 7 0.628 -5.900 6.458 1.00 0.46 H new ATOM 0 HG22 ILE A 7 0.348 -7.058 5.135 1.00 0.46 H new ATOM 0 HG23 ILE A 7 2.003 -6.751 5.713 1.00 0.46 H new ATOM 0 HD11 ILE A 7 2.594 -2.003 4.858 1.00 0.67 H new ATOM 0 HD12 ILE A 7 2.250 -2.863 3.338 1.00 0.67 H new ATOM 0 HD13 ILE A 7 0.913 -2.381 4.409 1.00 0.67 H new ATOM 122 N HIS A 8 -0.089 -6.623 1.867 1.00 0.21 N ATOM 123 CA HIS A 8 -1.067 -7.637 1.502 1.00 0.26 C ATOM 124 C HIS A 8 -0.631 -8.418 0.268 1.00 0.28 C ATOM 125 O HIS A 8 -0.747 -9.638 0.240 1.00 0.41 O ATOM 126 CB HIS A 8 -2.438 -6.993 1.258 1.00 0.31 C ATOM 127 CG HIS A 8 -3.595 -7.957 1.283 1.00 0.46 C ATOM 128 ND1 HIS A 8 -4.723 -7.739 2.042 1.00 1.07 N ATOM 129 CD2 HIS A 8 -3.811 -9.121 0.625 1.00 1.30 C ATOM 130 CE1 HIS A 8 -5.579 -8.726 1.855 1.00 0.88 C ATOM 131 NE2 HIS A 8 -5.050 -9.578 0.998 1.00 1.04 N ATOM 0 H HIS A 8 -0.232 -5.713 1.429 1.00 0.21 H new ATOM 0 HA HIS A 8 -1.142 -8.337 2.334 1.00 0.26 H new ATOM 0 HB2 HIS A 8 -2.605 -6.226 2.014 1.00 0.31 H new ATOM 0 HB3 HIS A 8 -2.422 -6.490 0.291 1.00 0.31 H new ATOM 0 HD2 HIS A 8 -3.133 -9.601 -0.066 1.00 1.30 H new ATOM 0 HE1 HIS A 8 -6.547 -8.820 2.324 1.00 0.88 H new ATOM 0 HE2 HIS A 8 -5.490 -10.436 0.667 1.00 1.04 H new ATOM 140 N CYS A 9 -0.133 -7.732 -0.756 1.00 0.20 N ATOM 141 CA CYS A 9 0.117 -8.404 -2.018 1.00 0.22 C ATOM 142 C CYS A 9 1.588 -8.333 -2.436 1.00 0.21 C ATOM 143 O CYS A 9 1.972 -8.834 -3.494 1.00 0.27 O ATOM 144 CB CYS A 9 -0.784 -7.804 -3.086 1.00 0.22 C ATOM 145 SG CYS A 9 -0.272 -6.182 -3.659 1.00 0.21 S ATOM 0 H CYS A 9 0.099 -6.739 -0.737 1.00 0.20 H new ATOM 0 HA CYS A 9 -0.113 -9.462 -1.894 1.00 0.22 H new ATOM 0 HB2 CYS A 9 -0.819 -8.483 -3.938 1.00 0.22 H new ATOM 0 HB3 CYS A 9 -1.798 -7.734 -2.692 1.00 0.22 H new ATOM 150 N GLN A 10 2.394 -7.688 -1.589 1.00 0.19 N ATOM 151 CA GLN A 10 3.854 -7.645 -1.738 1.00 0.24 C ATOM 152 C GLN A 10 4.288 -6.922 -3.013 1.00 0.24 C ATOM 153 O GLN A 10 5.006 -7.474 -3.842 1.00 0.42 O ATOM 154 CB GLN A 10 4.435 -9.063 -1.696 1.00 0.31 C ATOM 155 CG GLN A 10 4.051 -9.831 -0.439 1.00 0.43 C ATOM 156 CD GLN A 10 4.602 -11.242 -0.418 1.00 0.84 C ATOM 157 OE1 GLN A 10 3.981 -12.168 -0.938 1.00 1.52 O ATOM 158 NE2 GLN A 10 5.759 -11.423 0.196 1.00 1.58 N ATOM 0 H GLN A 10 2.052 -7.177 -0.775 1.00 0.19 H new ATOM 0 HA GLN A 10 4.249 -7.072 -0.899 1.00 0.24 H new ATOM 0 HB2 GLN A 10 4.092 -9.615 -2.571 1.00 0.31 H new ATOM 0 HB3 GLN A 10 5.522 -9.006 -1.761 1.00 0.31 H new ATOM 0 HG2 GLN A 10 4.415 -9.291 0.435 1.00 0.43 H new ATOM 0 HG3 GLN A 10 2.964 -9.870 -0.361 1.00 0.43 H new ATOM 0 HE21 GLN A 10 6.244 -10.629 0.615 1.00 1.58 H new ATOM 0 HE22 GLN A 10 6.167 -12.356 0.251 1.00 1.58 H new ATOM 167 N ARG A 11 3.855 -5.677 -3.146 1.00 0.21 N ATOM 168 CA ARG A 11 4.222 -4.829 -4.269 1.00 0.26 C ATOM 169 C ARG A 11 4.909 -3.565 -3.754 1.00 0.24 C ATOM 170 O ARG A 11 4.395 -2.924 -2.841 1.00 0.32 O ATOM 171 CB ARG A 11 2.967 -4.432 -5.045 1.00 0.36 C ATOM 172 CG ARG A 11 2.415 -5.510 -5.966 1.00 0.76 C ATOM 173 CD ARG A 11 3.084 -5.490 -7.334 1.00 1.25 C ATOM 174 NE ARG A 11 4.353 -6.218 -7.365 1.00 1.88 N ATOM 175 CZ ARG A 11 5.416 -5.824 -8.064 1.00 2.81 C ATOM 176 NH1 ARG A 11 5.445 -4.617 -8.621 1.00 3.28 N ATOM 177 NH2 ARG A 11 6.469 -6.623 -8.171 1.00 3.67 N ATOM 0 H ARG A 11 3.236 -5.225 -2.474 1.00 0.21 H new ATOM 0 HA ARG A 11 4.901 -5.377 -4.923 1.00 0.26 H new ATOM 0 HB2 ARG A 11 2.191 -4.151 -4.333 1.00 0.36 H new ATOM 0 HB3 ARG A 11 3.190 -3.546 -5.640 1.00 0.36 H new ATOM 0 HG2 ARG A 11 2.559 -6.488 -5.506 1.00 0.76 H new ATOM 0 HG3 ARG A 11 1.341 -5.369 -6.086 1.00 0.76 H new ATOM 0 HD2 ARG A 11 2.406 -5.923 -8.069 1.00 1.25 H new ATOM 0 HD3 ARG A 11 3.258 -4.456 -7.631 1.00 1.25 H new ATOM 0 HE ARG A 11 4.428 -7.077 -6.820 1.00 1.88 H new ATOM 0 HH11 ARG A 11 4.650 -3.987 -8.514 1.00 3.28 H new ATOM 0 HH12 ARG A 11 6.262 -4.321 -9.155 1.00 3.28 H new ATOM 0 HH21 ARG A 11 6.464 -7.537 -7.719 1.00 3.67 H new ATOM 0 HH22 ARG A 11 7.284 -6.323 -8.706 1.00 3.67 H new ATOM 191 N GLN A 12 6.057 -3.210 -4.320 1.00 0.26 N ATOM 192 CA GLN A 12 6.776 -2.014 -3.892 1.00 0.28 C ATOM 193 C GLN A 12 6.134 -0.748 -4.460 1.00 0.25 C ATOM 194 O GLN A 12 5.844 -0.666 -5.660 1.00 0.38 O ATOM 195 CB GLN A 12 8.241 -2.069 -4.329 1.00 0.42 C ATOM 196 CG GLN A 12 9.020 -3.262 -3.797 1.00 0.60 C ATOM 197 CD GLN A 12 10.517 -3.014 -3.783 1.00 0.86 C ATOM 198 OE1 GLN A 12 11.069 -2.537 -2.789 1.00 1.64 O ATOM 199 NE2 GLN A 12 11.188 -3.330 -4.881 1.00 1.38 N ATOM 0 H GLN A 12 6.509 -3.730 -5.073 1.00 0.26 H new ATOM 0 HA GLN A 12 6.724 -1.983 -2.804 1.00 0.28 H new ATOM 0 HB2 GLN A 12 8.281 -2.083 -5.418 1.00 0.42 H new ATOM 0 HB3 GLN A 12 8.737 -1.155 -4.004 1.00 0.42 H new ATOM 0 HG2 GLN A 12 8.683 -3.492 -2.786 1.00 0.60 H new ATOM 0 HG3 GLN A 12 8.805 -4.136 -4.411 1.00 0.60 H new ATOM 0 HE21 GLN A 12 10.696 -3.723 -5.684 1.00 1.38 H new ATOM 0 HE22 GLN A 12 12.196 -3.180 -4.923 1.00 1.38 H new ATOM 208 N PHE A 13 5.904 0.232 -3.593 1.00 0.19 N ATOM 209 CA PHE A 13 5.407 1.533 -4.014 1.00 0.19 C ATOM 210 C PHE A 13 6.324 2.639 -3.511 1.00 0.20 C ATOM 211 O PHE A 13 6.938 2.520 -2.457 1.00 0.36 O ATOM 212 CB PHE A 13 3.972 1.750 -3.530 1.00 0.25 C ATOM 213 CG PHE A 13 2.975 0.946 -4.312 1.00 0.35 C ATOM 214 CD1 PHE A 13 2.390 1.475 -5.451 1.00 0.49 C ATOM 215 CD2 PHE A 13 2.638 -0.338 -3.923 1.00 0.42 C ATOM 216 CE1 PHE A 13 1.485 0.738 -6.188 1.00 0.63 C ATOM 217 CE2 PHE A 13 1.734 -1.079 -4.655 1.00 0.55 C ATOM 218 CZ PHE A 13 1.157 -0.541 -5.789 1.00 0.64 C ATOM 0 H PHE A 13 6.056 0.147 -2.588 1.00 0.19 H new ATOM 0 HA PHE A 13 5.400 1.563 -5.104 1.00 0.19 H new ATOM 0 HB2 PHE A 13 3.903 1.482 -2.476 1.00 0.25 H new ATOM 0 HB3 PHE A 13 3.722 2.808 -3.607 1.00 0.25 H new ATOM 0 HD1 PHE A 13 2.645 2.476 -5.766 1.00 0.49 H new ATOM 0 HD2 PHE A 13 3.087 -0.764 -3.038 1.00 0.42 H new ATOM 0 HE1 PHE A 13 1.035 1.161 -7.074 1.00 0.63 H new ATOM 0 HE2 PHE A 13 1.477 -2.080 -4.342 1.00 0.55 H new ATOM 0 HZ PHE A 13 0.450 -1.121 -6.363 1.00 0.64 H new ATOM 228 N ALA A 14 6.401 3.719 -4.270 1.00 0.22 N ATOM 229 CA ALA A 14 7.430 4.734 -4.075 1.00 0.23 C ATOM 230 C ALA A 14 7.161 5.661 -2.893 1.00 0.21 C ATOM 231 O ALA A 14 8.052 6.404 -2.480 1.00 0.41 O ATOM 232 CB ALA A 14 7.572 5.560 -5.336 1.00 0.30 C ATOM 0 H ALA A 14 5.757 3.919 -5.035 1.00 0.22 H new ATOM 0 HA ALA A 14 8.353 4.199 -3.850 1.00 0.23 H new ATOM 0 HB1 ALA A 14 8.341 6.318 -5.190 1.00 0.30 H new ATOM 0 HB2 ALA A 14 7.855 4.912 -6.166 1.00 0.30 H new ATOM 0 HB3 ALA A 14 6.622 6.045 -5.562 1.00 0.30 H new ATOM 238 N ASP A 15 5.953 5.630 -2.351 1.00 0.19 N ATOM 239 CA ASP A 15 5.575 6.582 -1.311 1.00 0.24 C ATOM 240 C ASP A 15 4.690 5.922 -0.266 1.00 0.21 C ATOM 241 O ASP A 15 3.949 4.986 -0.571 1.00 0.20 O ATOM 242 CB ASP A 15 4.802 7.756 -1.924 1.00 0.35 C ATOM 243 CG ASP A 15 4.965 9.042 -1.142 1.00 1.21 C ATOM 244 OD1 ASP A 15 5.980 9.742 -1.349 1.00 1.70 O ATOM 245 OD2 ASP A 15 4.081 9.359 -0.322 1.00 1.93 O ATOM 0 H ASP A 15 5.223 4.965 -2.608 1.00 0.19 H new ATOM 0 HA ASP A 15 6.492 6.937 -0.840 1.00 0.24 H new ATOM 0 HB2 ASP A 15 5.142 7.914 -2.947 1.00 0.35 H new ATOM 0 HB3 ASP A 15 3.744 7.500 -1.976 1.00 0.35 H new ATOM 250 N PRO A 16 4.744 6.415 0.983 1.00 0.26 N ATOM 251 CA PRO A 16 3.786 6.043 2.017 1.00 0.28 C ATOM 252 C PRO A 16 2.407 6.560 1.639 1.00 0.23 C ATOM 253 O PRO A 16 1.381 6.060 2.100 1.00 0.27 O ATOM 254 CB PRO A 16 4.304 6.742 3.284 1.00 0.39 C ATOM 255 CG PRO A 16 5.702 7.156 2.965 1.00 0.53 C ATOM 256 CD PRO A 16 5.741 7.368 1.482 1.00 0.34 C ATOM 0 HA PRO A 16 3.696 4.965 2.154 1.00 0.28 H new ATOM 0 HB2 PRO A 16 3.687 7.604 3.537 1.00 0.39 H new ATOM 0 HB3 PRO A 16 4.279 6.070 4.142 1.00 0.39 H new ATOM 0 HG2 PRO A 16 5.970 8.069 3.497 1.00 0.53 H new ATOM 0 HG3 PRO A 16 6.415 6.389 3.269 1.00 0.53 H new ATOM 0 HD2 PRO A 16 5.487 8.394 1.215 1.00 0.34 H new ATOM 0 HD3 PRO A 16 6.731 7.167 1.072 1.00 0.34 H new ATOM 264 N GLY A 17 2.416 7.577 0.783 1.00 0.23 N ATOM 265 CA GLY A 17 1.209 8.079 0.178 1.00 0.28 C ATOM 266 C GLY A 17 0.488 7.007 -0.597 1.00 0.22 C ATOM 267 O GLY A 17 -0.695 6.742 -0.369 1.00 0.26 O ATOM 0 H GLY A 17 3.263 8.068 0.496 1.00 0.23 H new ATOM 0 HA2 GLY A 17 0.551 8.474 0.952 1.00 0.28 H new ATOM 0 HA3 GLY A 17 1.452 8.908 -0.487 1.00 0.28 H new ATOM 271 N ALA A 18 1.212 6.366 -1.500 1.00 0.20 N ATOM 272 CA ALA A 18 0.637 5.320 -2.320 1.00 0.18 C ATOM 273 C ALA A 18 0.229 4.130 -1.480 1.00 0.14 C ATOM 274 O ALA A 18 -0.676 3.408 -1.855 1.00 0.18 O ATOM 275 CB ALA A 18 1.594 4.870 -3.400 1.00 0.22 C ATOM 0 H ALA A 18 2.198 6.554 -1.681 1.00 0.20 H new ATOM 0 HA ALA A 18 -0.249 5.742 -2.794 1.00 0.18 H new ATOM 0 HB1 ALA A 18 1.128 4.085 -3.995 1.00 0.22 H new ATOM 0 HB2 ALA A 18 1.840 5.715 -4.043 1.00 0.22 H new ATOM 0 HB3 ALA A 18 2.505 4.486 -2.942 1.00 0.22 H new ATOM 281 N LEU A 19 0.873 3.932 -0.334 1.00 0.12 N ATOM 282 CA LEU A 19 0.536 2.814 0.515 1.00 0.14 C ATOM 283 C LEU A 19 -0.810 3.048 1.132 1.00 0.14 C ATOM 284 O LEU A 19 -1.589 2.121 1.314 1.00 0.18 O ATOM 285 CB LEU A 19 1.583 2.593 1.607 1.00 0.18 C ATOM 286 CG LEU A 19 2.587 1.475 1.332 1.00 0.24 C ATOM 287 CD1 LEU A 19 1.882 0.127 1.292 1.00 1.10 C ATOM 288 CD2 LEU A 19 3.324 1.721 0.030 1.00 0.82 C ATOM 0 H LEU A 19 1.622 4.528 0.018 1.00 0.12 H new ATOM 0 HA LEU A 19 0.513 1.915 -0.100 1.00 0.14 H new ATOM 0 HB2 LEU A 19 2.132 3.523 1.755 1.00 0.18 H new ATOM 0 HB3 LEU A 19 1.068 2.374 2.542 1.00 0.18 H new ATOM 0 HG LEU A 19 3.316 1.465 2.142 1.00 0.24 H new ATOM 0 HD11 LEU A 19 2.611 -0.659 1.095 1.00 1.10 H new ATOM 0 HD12 LEU A 19 1.398 -0.059 2.251 1.00 1.10 H new ATOM 0 HD13 LEU A 19 1.132 0.132 0.501 1.00 1.10 H new ATOM 0 HD21 LEU A 19 4.033 0.912 -0.145 1.00 0.82 H new ATOM 0 HD22 LEU A 19 2.608 1.760 -0.791 1.00 0.82 H new ATOM 0 HD23 LEU A 19 3.861 2.668 0.089 1.00 0.82 H new ATOM 300 N GLN A 20 -1.107 4.301 1.420 1.00 0.15 N ATOM 301 CA GLN A 20 -2.381 4.615 2.002 1.00 0.20 C ATOM 302 C GLN A 20 -3.477 4.473 0.973 1.00 0.15 C ATOM 303 O GLN A 20 -4.545 3.900 1.239 1.00 0.17 O ATOM 304 CB GLN A 20 -2.391 6.010 2.627 1.00 0.31 C ATOM 305 CG GLN A 20 -1.453 6.161 3.812 1.00 1.12 C ATOM 306 CD GLN A 20 -1.501 7.553 4.414 1.00 1.61 C ATOM 307 OE1 GLN A 20 -2.531 8.229 4.366 1.00 2.23 O ATOM 308 NE2 GLN A 20 -0.394 7.986 4.993 1.00 2.20 N ATOM 0 H GLN A 20 -0.491 5.099 1.261 1.00 0.15 H new ATOM 0 HA GLN A 20 -2.565 3.903 2.807 1.00 0.20 H new ATOM 0 HB2 GLN A 20 -2.119 6.740 1.865 1.00 0.31 H new ATOM 0 HB3 GLN A 20 -3.406 6.247 2.947 1.00 0.31 H new ATOM 0 HG2 GLN A 20 -1.716 5.429 4.575 1.00 1.12 H new ATOM 0 HG3 GLN A 20 -0.434 5.940 3.496 1.00 1.12 H new ATOM 0 HE21 GLN A 20 0.437 7.395 5.011 1.00 2.20 H new ATOM 0 HE22 GLN A 20 -0.371 8.911 5.422 1.00 2.20 H new ATOM 317 N ARG A 21 -3.174 4.947 -0.215 1.00 0.15 N ATOM 318 CA ARG A 21 -4.072 4.800 -1.345 1.00 0.19 C ATOM 319 C ARG A 21 -4.273 3.320 -1.620 1.00 0.15 C ATOM 320 O ARG A 21 -5.379 2.854 -1.890 1.00 0.18 O ATOM 321 CB ARG A 21 -3.486 5.457 -2.597 1.00 0.28 C ATOM 322 CG ARG A 21 -3.982 6.870 -2.884 1.00 0.61 C ATOM 323 CD ARG A 21 -3.274 7.930 -2.049 1.00 1.45 C ATOM 324 NE ARG A 21 -3.794 8.025 -0.687 1.00 1.99 N ATOM 325 CZ ARG A 21 -3.196 8.708 0.285 1.00 2.94 C ATOM 326 NH1 ARG A 21 -2.056 9.349 0.053 1.00 3.60 N ATOM 327 NH2 ARG A 21 -3.750 8.759 1.487 1.00 3.59 N ATOM 0 H ARG A 21 -2.307 5.441 -0.427 1.00 0.15 H new ATOM 0 HA ARG A 21 -5.019 5.284 -1.105 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -2.401 5.483 -2.499 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -3.713 4.828 -3.458 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -3.838 7.092 -3.941 1.00 0.61 H new ATOM 0 HG3 ARG A 21 -5.054 6.919 -2.691 1.00 0.61 H new ATOM 0 HD2 ARG A 21 -2.209 7.702 -2.010 1.00 1.45 H new ATOM 0 HD3 ARG A 21 -3.375 8.898 -2.539 1.00 1.45 H new ATOM 0 HE ARG A 21 -4.665 7.540 -0.469 1.00 1.99 H new ATOM 0 HH11 ARG A 21 -1.634 9.319 -0.875 1.00 3.60 H new ATOM 0 HH12 ARG A 21 -1.603 9.871 0.803 1.00 3.60 H new ATOM 0 HH21 ARG A 21 -4.631 8.276 1.663 1.00 3.59 H new ATOM 0 HH22 ARG A 21 -3.296 9.281 2.236 1.00 3.59 H new ATOM 341 N HIS A 22 -3.181 2.589 -1.487 1.00 0.12 N ATOM 342 CA HIS A 22 -3.128 1.199 -1.897 1.00 0.15 C ATOM 343 C HIS A 22 -3.851 0.298 -0.932 1.00 0.13 C ATOM 344 O HIS A 22 -4.605 -0.585 -1.336 1.00 0.13 O ATOM 345 CB HIS A 22 -1.687 0.730 -1.980 1.00 0.21 C ATOM 346 CG HIS A 22 -1.529 -0.549 -2.713 1.00 0.24 C ATOM 347 ND1 HIS A 22 -1.739 -0.692 -4.061 1.00 0.37 N ATOM 348 CD2 HIS A 22 -1.192 -1.767 -2.252 1.00 0.24 C ATOM 349 CE1 HIS A 22 -1.529 -1.967 -4.374 1.00 0.39 C ATOM 350 NE2 HIS A 22 -1.191 -2.669 -3.305 1.00 0.29 N ATOM 0 H HIS A 22 -2.309 2.942 -1.093 1.00 0.12 H new ATOM 0 HA HIS A 22 -3.613 1.142 -2.871 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -1.090 1.498 -2.471 1.00 0.21 H new ATOM 0 HB3 HIS A 22 -1.291 0.614 -0.971 1.00 0.21 H new ATOM 0 HD1 HIS A 22 -2.009 0.049 -4.709 1.00 0.37 H new ATOM 0 HD2 HIS A 22 -0.959 -2.005 -1.225 1.00 0.24 H new ATOM 0 HE1 HIS A 22 -1.622 -2.376 -5.369 1.00 0.39 H new ATOM 358 N VAL A 23 -3.589 0.487 0.345 1.00 0.17 N ATOM 359 CA VAL A 23 -4.114 -0.423 1.325 1.00 0.22 C ATOM 360 C VAL A 23 -5.634 -0.304 1.405 1.00 0.24 C ATOM 361 O VAL A 23 -6.333 -1.304 1.586 1.00 0.28 O ATOM 362 CB VAL A 23 -3.473 -0.237 2.720 1.00 0.30 C ATOM 363 CG1 VAL A 23 -4.128 -1.152 3.745 1.00 0.34 C ATOM 364 CG2 VAL A 23 -1.978 -0.516 2.659 1.00 0.33 C ATOM 0 H VAL A 23 -3.025 1.251 0.718 1.00 0.17 H new ATOM 0 HA VAL A 23 -3.853 -1.429 0.996 1.00 0.22 H new ATOM 0 HB VAL A 23 -3.630 0.797 3.027 1.00 0.30 H new ATOM 0 HG11 VAL A 23 -3.660 -1.003 4.718 1.00 0.34 H new ATOM 0 HG12 VAL A 23 -5.191 -0.919 3.814 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -4.003 -2.190 3.438 1.00 0.34 H new ATOM 0 HG21 VAL A 23 -1.542 -0.381 3.649 1.00 0.33 H new ATOM 0 HG22 VAL A 23 -1.812 -1.541 2.327 1.00 0.33 H new ATOM 0 HG23 VAL A 23 -1.508 0.173 1.958 1.00 0.33 H new ATOM 374 N ARG A 24 -6.155 0.910 1.217 1.00 0.24 N ATOM 375 CA ARG A 24 -7.604 1.094 1.220 1.00 0.33 C ATOM 376 C ARG A 24 -8.215 0.578 -0.084 1.00 0.27 C ATOM 377 O ARG A 24 -9.433 0.441 -0.198 1.00 0.36 O ATOM 378 CB ARG A 24 -7.997 2.554 1.460 1.00 0.50 C ATOM 379 CG ARG A 24 -7.596 3.510 0.351 1.00 0.95 C ATOM 380 CD ARG A 24 -8.251 4.866 0.542 1.00 1.42 C ATOM 381 NE ARG A 24 -7.946 5.451 1.849 1.00 1.74 N ATOM 382 CZ ARG A 24 -8.852 6.032 2.634 1.00 2.19 C ATOM 383 NH1 ARG A 24 -10.127 6.071 2.270 1.00 2.48 N ATOM 384 NH2 ARG A 24 -8.480 6.568 3.787 1.00 2.96 N ATOM 0 H ARG A 24 -5.611 1.759 1.065 1.00 0.24 H new ATOM 0 HA ARG A 24 -8.003 0.511 2.050 1.00 0.33 H new ATOM 0 HB2 ARG A 24 -9.077 2.608 1.594 1.00 0.50 H new ATOM 0 HB3 ARG A 24 -7.543 2.890 2.392 1.00 0.50 H new ATOM 0 HG2 ARG A 24 -6.512 3.624 0.338 1.00 0.95 H new ATOM 0 HG3 ARG A 24 -7.885 3.095 -0.615 1.00 0.95 H new ATOM 0 HD2 ARG A 24 -7.916 5.543 -0.244 1.00 1.42 H new ATOM 0 HD3 ARG A 24 -9.331 4.764 0.435 1.00 1.42 H new ATOM 0 HE ARG A 24 -6.981 5.411 2.178 1.00 1.74 H new ATOM 0 HH11 ARG A 24 -10.418 5.655 1.385 1.00 2.48 H new ATOM 0 HH12 ARG A 24 -10.817 6.517 2.875 1.00 2.48 H new ATOM 0 HH21 ARG A 24 -7.501 6.535 4.072 1.00 2.96 H new ATOM 0 HH22 ARG A 24 -9.172 7.013 4.389 1.00 2.96 H new ATOM 398 N ILE A 25 -7.361 0.293 -1.067 1.00 0.21 N ATOM 399 CA ILE A 25 -7.796 -0.366 -2.286 1.00 0.22 C ATOM 400 C ILE A 25 -8.151 -1.826 -1.992 1.00 0.19 C ATOM 401 O ILE A 25 -9.196 -2.317 -2.426 1.00 0.27 O ATOM 402 CB ILE A 25 -6.715 -0.291 -3.393 1.00 0.24 C ATOM 403 CG1 ILE A 25 -6.670 1.101 -4.018 1.00 0.31 C ATOM 404 CG2 ILE A 25 -6.940 -1.332 -4.463 1.00 0.29 C ATOM 405 CD1 ILE A 25 -8.004 1.585 -4.554 1.00 1.30 C ATOM 0 H ILE A 25 -6.365 0.511 -1.037 1.00 0.21 H new ATOM 0 HA ILE A 25 -8.680 0.156 -2.652 1.00 0.22 H new ATOM 0 HB ILE A 25 -5.755 -0.495 -2.919 1.00 0.24 H new ATOM 0 HG12 ILE A 25 -6.312 1.811 -3.272 1.00 0.31 H new ATOM 0 HG13 ILE A 25 -5.944 1.099 -4.831 1.00 0.31 H new ATOM 0 HG21 ILE A 25 -6.162 -1.248 -5.222 1.00 0.29 H new ATOM 0 HG22 ILE A 25 -6.906 -2.326 -4.017 1.00 0.29 H new ATOM 0 HG23 ILE A 25 -7.915 -1.175 -4.924 1.00 0.29 H new ATOM 0 HD11 ILE A 25 -7.885 2.581 -4.981 1.00 1.30 H new ATOM 0 HD12 ILE A 25 -8.357 0.900 -5.325 1.00 1.30 H new ATOM 0 HD13 ILE A 25 -8.730 1.623 -3.742 1.00 1.30 H new ATOM 417 N HIS A 26 -7.285 -2.511 -1.238 1.00 0.14 N ATOM 418 CA HIS A 26 -7.550 -3.894 -0.844 1.00 0.16 C ATOM 419 C HIS A 26 -8.753 -3.955 0.082 1.00 0.24 C ATOM 420 O HIS A 26 -9.690 -4.721 -0.143 1.00 0.29 O ATOM 421 CB HIS A 26 -6.356 -4.525 -0.122 1.00 0.19 C ATOM 422 CG HIS A 26 -5.216 -4.939 -1.000 1.00 0.21 C ATOM 423 ND1 HIS A 26 -5.341 -5.683 -2.160 1.00 0.26 N ATOM 424 CD2 HIS A 26 -3.889 -4.745 -0.826 1.00 0.21 C ATOM 425 CE1 HIS A 26 -4.104 -5.912 -2.638 1.00 0.29 C ATOM 426 NE2 HIS A 26 -3.198 -5.367 -1.858 1.00 0.25 N ATOM 0 H HIS A 26 -6.403 -2.133 -0.892 1.00 0.14 H new ATOM 0 HA HIS A 26 -7.741 -4.452 -1.761 1.00 0.16 H new ATOM 0 HB2 HIS A 26 -5.984 -3.815 0.616 1.00 0.19 H new ATOM 0 HB3 HIS A 26 -6.706 -5.400 0.426 1.00 0.19 H new ATOM 0 HD1 HIS A 26 -6.215 -6.001 -2.578 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -3.438 -4.194 -0.014 1.00 0.21 H new ATOM 0 HE1 HIS A 26 -3.886 -6.467 -3.538 1.00 0.29 H new ATOM 434 N THR A 27 -8.729 -3.131 1.121 1.00 0.41 N ATOM 435 CA THR A 27 -9.795 -3.122 2.105 1.00 0.60 C ATOM 436 C THR A 27 -10.917 -2.170 1.670 1.00 0.87 C ATOM 437 O THR A 27 -11.333 -1.271 2.407 1.00 1.47 O ATOM 438 CB THR A 27 -9.264 -2.787 3.528 1.00 0.98 C ATOM 439 OG1 THR A 27 -10.265 -3.077 4.512 1.00 1.68 O ATOM 440 CG2 THR A 27 -8.834 -1.333 3.658 1.00 1.30 C ATOM 0 H THR A 27 -7.981 -2.461 1.301 1.00 0.41 H new ATOM 0 HA THR A 27 -10.213 -4.127 2.162 1.00 0.60 H new ATOM 0 HB THR A 27 -8.386 -3.411 3.694 1.00 0.98 H new ATOM 0 HG1 THR A 27 -9.919 -2.864 5.404 1.00 1.68 H new ATOM 0 HG21 THR A 27 -8.471 -1.150 4.669 1.00 1.30 H new ATOM 0 HG22 THR A 27 -8.038 -1.124 2.944 1.00 1.30 H new ATOM 0 HG23 THR A 27 -9.684 -0.682 3.454 1.00 1.30 H new ATOM 448 N GLY A 28 -11.385 -2.361 0.437 1.00 0.92 N ATOM 449 CA GLY A 28 -12.505 -1.589 -0.076 1.00 1.31 C ATOM 450 C GLY A 28 -13.801 -1.937 0.635 1.00 1.76 C ATOM 451 O GLY A 28 -14.767 -2.384 0.015 1.00 2.36 O ATOM 0 H GLY A 28 -11.004 -3.042 -0.220 1.00 0.92 H new ATOM 0 HA2 GLY A 28 -12.299 -0.525 0.044 1.00 1.31 H new ATOM 0 HA3 GLY A 28 -12.615 -1.774 -1.144 1.00 1.31 H new ATOM 455 N GLU A 29 -13.796 -1.744 1.941 1.00 1.83 N ATOM 456 CA GLU A 29 -14.916 -2.057 2.796 1.00 2.54 C ATOM 457 C GLU A 29 -15.980 -0.979 2.707 1.00 3.12 C ATOM 458 O GLU A 29 -17.177 -1.267 2.666 1.00 3.73 O ATOM 459 CB GLU A 29 -14.406 -2.202 4.225 1.00 2.69 C ATOM 460 CG GLU A 29 -13.545 -3.436 4.429 1.00 2.80 C ATOM 461 CD GLU A 29 -14.230 -4.694 3.949 1.00 3.32 C ATOM 462 OE1 GLU A 29 -15.117 -5.199 4.659 1.00 3.55 O ATOM 463 OE2 GLU A 29 -13.880 -5.190 2.858 1.00 3.92 O ATOM 0 H GLU A 29 -12.996 -1.358 2.442 1.00 1.83 H new ATOM 0 HA GLU A 29 -15.376 -2.992 2.474 1.00 2.54 H new ATOM 0 HB2 GLU A 29 -13.829 -1.316 4.490 1.00 2.69 H new ATOM 0 HB3 GLU A 29 -15.257 -2.244 4.905 1.00 2.69 H new ATOM 0 HG2 GLU A 29 -12.602 -3.312 3.896 1.00 2.80 H new ATOM 0 HG3 GLU A 29 -13.302 -3.537 5.487 1.00 2.80 H new ATOM 470 N LYS A 30 -15.540 0.261 2.668 1.00 3.18 N ATOM 471 CA LYS A 30 -16.447 1.378 2.546 1.00 3.99 C ATOM 472 C LYS A 30 -15.880 2.393 1.571 1.00 4.09 C ATOM 473 O LYS A 30 -14.980 3.158 1.965 1.00 4.21 O ATOM 474 CB LYS A 30 -16.704 2.029 3.906 1.00 4.56 C ATOM 475 CG LYS A 30 -17.768 3.110 3.854 1.00 5.19 C ATOM 476 CD LYS A 30 -19.063 2.575 3.269 1.00 5.78 C ATOM 477 CE LYS A 30 -20.050 3.691 2.981 1.00 6.49 C ATOM 478 NZ LYS A 30 -20.510 4.373 4.217 1.00 6.91 N ATOM 0 H LYS A 30 -14.555 0.519 2.719 1.00 3.18 H new ATOM 0 HA LYS A 30 -17.401 1.011 2.167 1.00 3.99 H new ATOM 0 HB2 LYS A 30 -17.008 1.262 4.618 1.00 4.56 H new ATOM 0 HB3 LYS A 30 -15.774 2.459 4.278 1.00 4.56 H new ATOM 0 HG2 LYS A 30 -17.950 3.494 4.858 1.00 5.19 H new ATOM 0 HG3 LYS A 30 -17.412 3.946 3.253 1.00 5.19 H new ATOM 0 HD2 LYS A 30 -18.850 2.031 2.349 1.00 5.78 H new ATOM 0 HD3 LYS A 30 -19.510 1.864 3.964 1.00 5.78 H new ATOM 0 HE2 LYS A 30 -19.586 4.421 2.318 1.00 6.49 H new ATOM 0 HE3 LYS A 30 -20.911 3.283 2.452 1.00 6.49 H new ATOM 0 HZ1 LYS A 30 -21.182 5.127 3.968 1.00 6.91 H new ATOM 0 HZ2 LYS A 30 -20.978 3.684 4.840 1.00 6.91 H new ATOM 0 HZ3 LYS A 30 -19.693 4.787 4.710 1.00 6.91 H new TER 492 LYS A 30 HETATM 493 ZN ZN A 101 -1.494 -4.582 -2.551 1.00 0.22 ZN