USER MOD reduce.3.24.130724 H: found=0, std=0, add=246, rem=0, adj=5 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+ 128:sc= 0.00179 (180deg=-0.404) USER MOD Single : A 2 LYS NZ :NH3+ 165:sc= -0.0305 (180deg=-0.231) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 10 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 12 GLN : amide:sc= -0.478 K(o=-0.48,f=-2.2) USER MOD Single : A 20 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : A 27 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 LYS NZ :NH3+ -170:sc= -0.0178 (180deg=-0.141) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 13.534 -5.596 -0.415 1.00 4.50 N ATOM 2 CA MET A 1 12.701 -4.373 -0.369 1.00 3.96 C ATOM 3 C MET A 1 13.583 -3.134 -0.284 1.00 2.83 C ATOM 4 O MET A 1 14.765 -3.227 0.043 1.00 3.15 O ATOM 5 CB MET A 1 11.724 -4.426 0.815 1.00 4.62 C ATOM 6 CG MET A 1 12.387 -4.501 2.184 1.00 5.46 C ATOM 7 SD MET A 1 12.907 -2.892 2.819 1.00 6.29 S ATOM 8 CE MET A 1 13.681 -3.379 4.361 1.00 7.14 C ATOM 0 H1 MET A 1 13.213 -6.262 0.317 1.00 4.50 H new ATOM 0 H2 MET A 1 13.446 -6.041 -1.351 1.00 4.50 H new ATOM 0 H3 MET A 1 14.529 -5.345 -0.243 1.00 4.50 H new ATOM 0 HA MET A 1 12.117 -4.318 -1.288 1.00 3.96 H new ATOM 0 HB2 MET A 1 11.087 -3.542 0.783 1.00 4.62 H new ATOM 0 HB3 MET A 1 11.074 -5.292 0.693 1.00 4.62 H new ATOM 0 HG2 MET A 1 11.693 -4.955 2.891 1.00 5.46 H new ATOM 0 HG3 MET A 1 13.255 -5.157 2.123 1.00 5.46 H new ATOM 0 HE1 MET A 1 14.056 -2.494 4.875 1.00 7.14 H new ATOM 0 HE2 MET A 1 12.949 -3.883 4.992 1.00 7.14 H new ATOM 0 HE3 MET A 1 14.509 -4.056 4.154 1.00 7.14 H new ATOM 20 N LYS A 2 13.001 -1.986 -0.596 1.00 2.07 N ATOM 21 CA LYS A 2 13.705 -0.711 -0.534 1.00 1.44 C ATOM 22 C LYS A 2 12.696 0.433 -0.378 1.00 1.07 C ATOM 23 O LYS A 2 12.819 1.249 0.538 1.00 1.15 O ATOM 24 CB LYS A 2 14.583 -0.506 -1.780 1.00 2.11 C ATOM 25 CG LYS A 2 15.431 0.755 -1.734 1.00 2.75 C ATOM 26 CD LYS A 2 16.486 0.688 -0.639 1.00 3.31 C ATOM 27 CE LYS A 2 17.262 1.991 -0.530 1.00 4.33 C ATOM 28 NZ LYS A 2 16.394 3.116 -0.087 1.00 4.97 N ATOM 0 H LYS A 2 12.030 -1.910 -0.899 1.00 2.07 H new ATOM 0 HA LYS A 2 14.364 -0.716 0.334 1.00 1.44 H new ATOM 0 HB2 LYS A 2 15.238 -1.369 -1.897 1.00 2.11 H new ATOM 0 HB3 LYS A 2 13.943 -0.470 -2.662 1.00 2.11 H new ATOM 0 HG2 LYS A 2 15.917 0.901 -2.699 1.00 2.75 H new ATOM 0 HG3 LYS A 2 14.788 1.619 -1.567 1.00 2.75 H new ATOM 0 HD2 LYS A 2 16.007 0.468 0.315 1.00 3.31 H new ATOM 0 HD3 LYS A 2 17.175 -0.131 -0.846 1.00 3.31 H new ATOM 0 HE2 LYS A 2 18.084 1.867 0.175 1.00 4.33 H new ATOM 0 HE3 LYS A 2 17.705 2.232 -1.496 1.00 4.33 H new ATOM 0 HZ1 LYS A 2 16.988 3.913 0.219 1.00 4.97 H new ATOM 0 HZ2 LYS A 2 15.788 3.418 -0.876 1.00 4.97 H new ATOM 0 HZ3 LYS A 2 15.799 2.804 0.707 1.00 4.97 H new ATOM 42 N PRO A 3 11.676 0.523 -1.267 1.00 0.85 N ATOM 43 CA PRO A 3 10.578 1.471 -1.096 1.00 0.57 C ATOM 44 C PRO A 3 9.493 0.905 -0.189 1.00 0.42 C ATOM 45 O PRO A 3 9.653 -0.178 0.385 1.00 0.58 O ATOM 46 CB PRO A 3 10.054 1.640 -2.519 1.00 0.65 C ATOM 47 CG PRO A 3 10.277 0.315 -3.155 1.00 1.14 C ATOM 48 CD PRO A 3 11.518 -0.259 -2.517 1.00 1.08 C ATOM 0 HA PRO A 3 10.890 2.405 -0.630 1.00 0.57 H new ATOM 0 HB2 PRO A 3 8.998 1.911 -2.524 1.00 0.65 H new ATOM 0 HB3 PRO A 3 10.588 2.430 -3.048 1.00 0.65 H new ATOM 0 HG2 PRO A 3 9.421 -0.341 -2.998 1.00 1.14 H new ATOM 0 HG3 PRO A 3 10.406 0.418 -4.232 1.00 1.14 H new ATOM 0 HD2 PRO A 3 11.404 -1.323 -2.310 1.00 1.08 H new ATOM 0 HD3 PRO A 3 12.386 -0.152 -3.167 1.00 1.08 H new ATOM 56 N TYR A 4 8.391 1.626 -0.066 1.00 0.26 N ATOM 57 CA TYR A 4 7.278 1.163 0.744 1.00 0.19 C ATOM 58 C TYR A 4 6.512 0.094 -0.014 1.00 0.15 C ATOM 59 O TYR A 4 6.057 0.316 -1.128 1.00 0.21 O ATOM 60 CB TYR A 4 6.357 2.328 1.135 1.00 0.27 C ATOM 61 CG TYR A 4 7.037 3.329 2.042 1.00 0.46 C ATOM 62 CD1 TYR A 4 7.896 4.292 1.530 1.00 0.56 C ATOM 63 CD2 TYR A 4 6.827 3.298 3.413 1.00 0.68 C ATOM 64 CE1 TYR A 4 8.532 5.194 2.361 1.00 0.76 C ATOM 65 CE2 TYR A 4 7.457 4.198 4.249 1.00 0.88 C ATOM 66 CZ TYR A 4 8.307 5.145 3.718 1.00 0.91 C ATOM 67 OH TYR A 4 8.941 6.041 4.550 1.00 1.11 O ATOM 0 H TYR A 4 8.244 2.530 -0.515 1.00 0.26 H new ATOM 0 HA TYR A 4 7.667 0.734 1.667 1.00 0.19 H new ATOM 0 HB2 TYR A 4 6.015 2.835 0.232 1.00 0.27 H new ATOM 0 HB3 TYR A 4 5.471 1.934 1.634 1.00 0.27 H new ATOM 0 HD1 TYR A 4 8.070 4.337 0.465 1.00 0.56 H new ATOM 0 HD2 TYR A 4 6.161 2.559 3.833 1.00 0.68 H new ATOM 0 HE1 TYR A 4 9.202 5.934 1.948 1.00 0.76 H new ATOM 0 HE2 TYR A 4 7.285 4.161 5.315 1.00 0.88 H new ATOM 0 HH TYR A 4 8.673 5.872 5.477 1.00 1.11 H new ATOM 77 N VAL A 5 6.397 -1.076 0.580 1.00 0.22 N ATOM 78 CA VAL A 5 5.790 -2.202 -0.092 1.00 0.18 C ATOM 79 C VAL A 5 4.469 -2.576 0.560 1.00 0.14 C ATOM 80 O VAL A 5 4.287 -2.400 1.764 1.00 0.19 O ATOM 81 CB VAL A 5 6.735 -3.420 -0.088 1.00 0.25 C ATOM 82 CG1 VAL A 5 8.084 -3.051 -0.686 1.00 0.35 C ATOM 83 CG2 VAL A 5 6.904 -3.990 1.316 1.00 0.30 C ATOM 0 H VAL A 5 6.717 -1.270 1.529 1.00 0.22 H new ATOM 0 HA VAL A 5 5.601 -1.906 -1.124 1.00 0.18 H new ATOM 0 HB VAL A 5 6.282 -4.195 -0.706 1.00 0.25 H new ATOM 0 HG11 VAL A 5 8.738 -3.923 -0.675 1.00 0.35 H new ATOM 0 HG12 VAL A 5 7.947 -2.714 -1.713 1.00 0.35 H new ATOM 0 HG13 VAL A 5 8.536 -2.251 -0.099 1.00 0.35 H new ATOM 0 HG21 VAL A 5 7.576 -4.847 1.282 1.00 0.30 H new ATOM 0 HG22 VAL A 5 7.323 -3.226 1.971 1.00 0.30 H new ATOM 0 HG23 VAL A 5 5.934 -4.305 1.700 1.00 0.30 H new ATOM 93 N CYS A 6 3.544 -3.067 -0.247 1.00 0.12 N ATOM 94 CA CYS A 6 2.259 -3.510 0.249 1.00 0.13 C ATOM 95 C CYS A 6 2.419 -4.757 1.093 1.00 0.16 C ATOM 96 O CYS A 6 2.992 -5.752 0.652 1.00 0.20 O ATOM 97 CB CYS A 6 1.304 -3.795 -0.901 1.00 0.13 C ATOM 98 SG CYS A 6 -0.329 -4.345 -0.370 1.00 0.21 S ATOM 0 H CYS A 6 3.664 -3.168 -1.255 1.00 0.12 H new ATOM 0 HA CYS A 6 1.844 -2.711 0.863 1.00 0.13 H new ATOM 0 HB2 CYS A 6 1.195 -2.893 -1.503 1.00 0.13 H new ATOM 0 HB3 CYS A 6 1.742 -4.557 -1.545 1.00 0.13 H new ATOM 103 N ILE A 7 1.876 -4.694 2.292 1.00 0.21 N ATOM 104 CA ILE A 7 1.969 -5.767 3.251 1.00 0.27 C ATOM 105 C ILE A 7 1.066 -6.921 2.829 1.00 0.25 C ATOM 106 O ILE A 7 1.332 -8.085 3.131 1.00 0.32 O ATOM 107 CB ILE A 7 1.558 -5.261 4.662 1.00 0.36 C ATOM 108 CG1 ILE A 7 2.568 -4.237 5.200 1.00 0.49 C ATOM 109 CG2 ILE A 7 1.415 -6.415 5.635 1.00 0.46 C ATOM 110 CD1 ILE A 7 2.490 -2.884 4.525 1.00 0.67 C ATOM 0 H ILE A 7 1.353 -3.886 2.628 1.00 0.21 H new ATOM 0 HA ILE A 7 3.000 -6.117 3.289 1.00 0.27 H new ATOM 0 HB ILE A 7 0.590 -4.770 4.563 1.00 0.36 H new ATOM 0 HG12 ILE A 7 2.405 -4.108 6.270 1.00 0.49 H new ATOM 0 HG13 ILE A 7 3.575 -4.636 5.077 1.00 0.49 H new ATOM 0 HG21 ILE A 7 1.127 -6.032 6.614 1.00 0.46 H new ATOM 0 HG22 ILE A 7 0.649 -7.102 5.275 1.00 0.46 H new ATOM 0 HG23 ILE A 7 2.366 -6.942 5.717 1.00 0.46 H new ATOM 0 HD11 ILE A 7 3.234 -2.217 4.960 1.00 0.67 H new ATOM 0 HD12 ILE A 7 2.684 -2.998 3.458 1.00 0.67 H new ATOM 0 HD13 ILE A 7 1.496 -2.462 4.670 1.00 0.67 H new ATOM 122 N HIS A 8 0.015 -6.588 2.092 1.00 0.21 N ATOM 123 CA HIS A 8 -1.004 -7.565 1.756 1.00 0.26 C ATOM 124 C HIS A 8 -0.648 -8.352 0.496 1.00 0.28 C ATOM 125 O HIS A 8 -0.795 -9.571 0.473 1.00 0.41 O ATOM 126 CB HIS A 8 -2.360 -6.880 1.581 1.00 0.31 C ATOM 127 CG HIS A 8 -3.529 -7.794 1.790 1.00 0.46 C ATOM 128 ND1 HIS A 8 -4.291 -7.777 2.936 1.00 1.07 N ATOM 129 CD2 HIS A 8 -4.074 -8.744 0.993 1.00 1.30 C ATOM 130 CE1 HIS A 8 -5.251 -8.677 2.839 1.00 0.88 C ATOM 131 NE2 HIS A 8 -5.141 -9.276 1.669 1.00 1.04 N ATOM 0 H HIS A 8 -0.151 -5.653 1.719 1.00 0.21 H new ATOM 0 HA HIS A 8 -1.061 -8.273 2.583 1.00 0.26 H new ATOM 0 HB2 HIS A 8 -2.430 -6.049 2.283 1.00 0.31 H new ATOM 0 HB3 HIS A 8 -2.416 -6.456 0.578 1.00 0.31 H new ATOM 0 HD2 HIS A 8 -3.732 -9.029 0.009 1.00 1.30 H new ATOM 0 HE1 HIS A 8 -5.999 -8.887 3.589 1.00 0.88 H new ATOM 0 HE2 HIS A 8 -5.752 -10.016 1.323 1.00 1.04 H new ATOM 140 N CYS A 9 -0.186 -7.675 -0.554 1.00 0.20 N ATOM 141 CA CYS A 9 0.034 -8.359 -1.816 1.00 0.22 C ATOM 142 C CYS A 9 1.482 -8.252 -2.304 1.00 0.21 C ATOM 143 O CYS A 9 1.822 -8.769 -3.368 1.00 0.27 O ATOM 144 CB CYS A 9 -0.934 -7.833 -2.870 1.00 0.22 C ATOM 145 SG CYS A 9 -0.561 -6.189 -3.497 1.00 0.21 S ATOM 0 H CYS A 9 0.037 -6.680 -0.554 1.00 0.20 H new ATOM 0 HA CYS A 9 -0.156 -9.419 -1.647 1.00 0.22 H new ATOM 0 HB2 CYS A 9 -0.948 -8.530 -3.708 1.00 0.22 H new ATOM 0 HB3 CYS A 9 -1.938 -7.824 -2.446 1.00 0.22 H new ATOM 150 N GLN A 10 2.317 -7.570 -1.514 1.00 0.19 N ATOM 151 CA GLN A 10 3.768 -7.505 -1.746 1.00 0.24 C ATOM 152 C GLN A 10 4.128 -6.744 -3.026 1.00 0.24 C ATOM 153 O GLN A 10 4.870 -7.238 -3.872 1.00 0.42 O ATOM 154 CB GLN A 10 4.369 -8.915 -1.776 1.00 0.31 C ATOM 155 CG GLN A 10 4.184 -9.674 -0.471 1.00 0.43 C ATOM 156 CD GLN A 10 4.609 -11.123 -0.579 1.00 0.84 C ATOM 157 OE1 GLN A 10 3.808 -11.993 -0.921 1.00 1.52 O ATOM 158 NE2 GLN A 10 5.870 -11.395 -0.292 1.00 1.58 N ATOM 0 H GLN A 10 2.008 -7.046 -0.695 1.00 0.19 H new ATOM 0 HA GLN A 10 4.197 -6.947 -0.914 1.00 0.24 H new ATOM 0 HB2 GLN A 10 3.910 -9.481 -2.586 1.00 0.31 H new ATOM 0 HB3 GLN A 10 5.433 -8.844 -2.000 1.00 0.31 H new ATOM 0 HG2 GLN A 10 4.762 -9.187 0.314 1.00 0.43 H new ATOM 0 HG3 GLN A 10 3.137 -9.627 -0.172 1.00 0.43 H new ATOM 0 HE21 GLN A 10 6.503 -10.645 -0.012 1.00 1.58 H new ATOM 0 HE22 GLN A 10 6.211 -12.355 -0.350 1.00 1.58 H new ATOM 167 N ARG A 11 3.616 -5.531 -3.152 1.00 0.21 N ATOM 168 CA ARG A 11 3.918 -4.680 -4.287 1.00 0.26 C ATOM 169 C ARG A 11 4.663 -3.441 -3.804 1.00 0.24 C ATOM 170 O ARG A 11 4.271 -2.836 -2.811 1.00 0.32 O ATOM 171 CB ARG A 11 2.623 -4.286 -4.992 1.00 0.36 C ATOM 172 CG ARG A 11 1.874 -5.454 -5.631 1.00 0.76 C ATOM 173 CD ARG A 11 2.615 -6.060 -6.818 1.00 1.25 C ATOM 174 NE ARG A 11 3.804 -6.816 -6.422 1.00 1.88 N ATOM 175 CZ ARG A 11 4.343 -7.794 -7.149 1.00 2.81 C ATOM 176 NH1 ARG A 11 3.759 -8.190 -8.275 1.00 3.28 N ATOM 177 NH2 ARG A 11 5.455 -8.391 -6.731 1.00 3.67 N ATOM 0 H ARG A 11 2.982 -5.111 -2.472 1.00 0.21 H new ATOM 0 HA ARG A 11 4.549 -5.218 -4.995 1.00 0.26 H new ATOM 0 HB2 ARG A 11 1.965 -3.798 -4.273 1.00 0.36 H new ATOM 0 HB3 ARG A 11 2.852 -3.551 -5.764 1.00 0.36 H new ATOM 0 HG2 ARG A 11 1.709 -6.227 -4.880 1.00 0.76 H new ATOM 0 HG3 ARG A 11 0.892 -5.113 -5.959 1.00 0.76 H new ATOM 0 HD2 ARG A 11 1.939 -6.717 -7.365 1.00 1.25 H new ATOM 0 HD3 ARG A 11 2.908 -5.263 -7.502 1.00 1.25 H new ATOM 0 HE ARG A 11 4.248 -6.580 -5.534 1.00 1.88 H new ATOM 0 HH11 ARG A 11 2.895 -7.745 -8.585 1.00 3.28 H new ATOM 0 HH12 ARG A 11 4.174 -8.939 -8.829 1.00 3.28 H new ATOM 0 HH21 ARG A 11 5.892 -8.100 -5.857 1.00 3.67 H new ATOM 0 HH22 ARG A 11 5.871 -9.140 -7.285 1.00 3.67 H new ATOM 191 N GLN A 12 5.730 -3.065 -4.494 1.00 0.26 N ATOM 192 CA GLN A 12 6.594 -1.988 -4.038 1.00 0.28 C ATOM 193 C GLN A 12 6.168 -0.648 -4.632 1.00 0.25 C ATOM 194 O GLN A 12 5.956 -0.540 -5.840 1.00 0.38 O ATOM 195 CB GLN A 12 8.041 -2.278 -4.429 1.00 0.42 C ATOM 196 CG GLN A 12 8.506 -3.677 -4.060 1.00 0.60 C ATOM 197 CD GLN A 12 10.016 -3.793 -4.019 1.00 0.86 C ATOM 198 OE1 GLN A 12 10.634 -3.609 -2.969 1.00 1.64 O ATOM 199 NE2 GLN A 12 10.625 -4.089 -5.156 1.00 1.38 N ATOM 0 H GLN A 12 6.018 -3.492 -5.374 1.00 0.26 H new ATOM 0 HA GLN A 12 6.510 -1.928 -2.953 1.00 0.28 H new ATOM 0 HB2 GLN A 12 8.152 -2.140 -5.505 1.00 0.42 H new ATOM 0 HB3 GLN A 12 8.692 -1.549 -3.945 1.00 0.42 H new ATOM 0 HG2 GLN A 12 8.097 -3.948 -3.086 1.00 0.60 H new ATOM 0 HG3 GLN A 12 8.109 -4.391 -4.782 1.00 0.60 H new ATOM 0 HE21 GLN A 12 10.078 -4.234 -6.005 1.00 1.38 H new ATOM 0 HE22 GLN A 12 11.641 -4.172 -5.184 1.00 1.38 H new ATOM 208 N PHE A 13 6.056 0.369 -3.786 1.00 0.19 N ATOM 209 CA PHE A 13 5.678 1.707 -4.231 1.00 0.19 C ATOM 210 C PHE A 13 6.568 2.764 -3.592 1.00 0.20 C ATOM 211 O PHE A 13 7.046 2.614 -2.470 1.00 0.36 O ATOM 212 CB PHE A 13 4.203 1.993 -3.922 1.00 0.25 C ATOM 213 CG PHE A 13 3.260 1.329 -4.883 1.00 0.35 C ATOM 214 CD1 PHE A 13 2.834 0.029 -4.675 1.00 0.42 C ATOM 215 CD2 PHE A 13 2.813 2.007 -6.004 1.00 0.49 C ATOM 216 CE1 PHE A 13 1.974 -0.580 -5.568 1.00 0.55 C ATOM 217 CE2 PHE A 13 1.955 1.403 -6.902 1.00 0.63 C ATOM 218 CZ PHE A 13 1.536 0.105 -6.684 1.00 0.64 C ATOM 0 H PHE A 13 6.222 0.293 -2.783 1.00 0.19 H new ATOM 0 HA PHE A 13 5.816 1.749 -5.311 1.00 0.19 H new ATOM 0 HB2 PHE A 13 3.978 1.656 -2.910 1.00 0.25 H new ATOM 0 HB3 PHE A 13 4.036 3.070 -3.944 1.00 0.25 H new ATOM 0 HD1 PHE A 13 3.177 -0.514 -3.807 1.00 0.42 H new ATOM 0 HD2 PHE A 13 3.139 3.022 -6.179 1.00 0.49 H new ATOM 0 HE1 PHE A 13 1.644 -1.593 -5.393 1.00 0.55 H new ATOM 0 HE2 PHE A 13 1.613 1.944 -7.772 1.00 0.63 H new ATOM 0 HZ PHE A 13 0.867 -0.373 -7.385 1.00 0.64 H new ATOM 228 N ALA A 14 6.779 3.836 -4.348 1.00 0.22 N ATOM 229 CA ALA A 14 7.744 4.879 -4.014 1.00 0.23 C ATOM 230 C ALA A 14 7.421 5.607 -2.723 1.00 0.21 C ATOM 231 O ALA A 14 8.324 5.997 -1.984 1.00 0.41 O ATOM 232 CB ALA A 14 7.802 5.895 -5.137 1.00 0.30 C ATOM 0 H ALA A 14 6.279 4.008 -5.220 1.00 0.22 H new ATOM 0 HA ALA A 14 8.703 4.379 -3.878 1.00 0.23 H new ATOM 0 HB1 ALA A 14 8.523 6.673 -4.887 1.00 0.30 H new ATOM 0 HB2 ALA A 14 8.107 5.401 -6.059 1.00 0.30 H new ATOM 0 HB3 ALA A 14 6.818 6.343 -5.274 1.00 0.30 H new ATOM 238 N ASP A 15 6.140 5.809 -2.464 1.00 0.19 N ATOM 239 CA ASP A 15 5.719 6.692 -1.390 1.00 0.24 C ATOM 240 C ASP A 15 4.714 6.003 -0.482 1.00 0.21 C ATOM 241 O ASP A 15 3.860 5.241 -0.944 1.00 0.20 O ATOM 242 CB ASP A 15 5.097 7.965 -1.969 1.00 0.35 C ATOM 243 CG ASP A 15 6.078 8.799 -2.766 1.00 1.21 C ATOM 244 OD1 ASP A 15 6.952 9.446 -2.150 1.00 1.93 O ATOM 245 OD2 ASP A 15 5.976 8.826 -4.010 1.00 1.70 O ATOM 0 H ASP A 15 5.376 5.375 -2.981 1.00 0.19 H new ATOM 0 HA ASP A 15 6.599 6.952 -0.802 1.00 0.24 H new ATOM 0 HB2 ASP A 15 4.258 7.693 -2.609 1.00 0.35 H new ATOM 0 HB3 ASP A 15 4.695 8.568 -1.155 1.00 0.35 H new ATOM 250 N PRO A 16 4.806 6.277 0.833 1.00 0.26 N ATOM 251 CA PRO A 16 3.892 5.714 1.827 1.00 0.28 C ATOM 252 C PRO A 16 2.471 6.208 1.613 1.00 0.23 C ATOM 253 O PRO A 16 1.512 5.557 2.012 1.00 0.27 O ATOM 254 CB PRO A 16 4.441 6.216 3.166 1.00 0.39 C ATOM 255 CG PRO A 16 5.251 7.416 2.823 1.00 0.53 C ATOM 256 CD PRO A 16 5.806 7.167 1.449 1.00 0.34 C ATOM 0 HA PRO A 16 3.842 4.627 1.771 1.00 0.28 H new ATOM 0 HB2 PRO A 16 3.634 6.468 3.854 1.00 0.39 H new ATOM 0 HB3 PRO A 16 5.050 5.455 3.654 1.00 0.39 H new ATOM 0 HG2 PRO A 16 4.638 8.317 2.838 1.00 0.53 H new ATOM 0 HG3 PRO A 16 6.053 7.564 3.546 1.00 0.53 H new ATOM 0 HD2 PRO A 16 5.919 8.094 0.887 1.00 0.34 H new ATOM 0 HD3 PRO A 16 6.789 6.698 1.492 1.00 0.34 H new ATOM 264 N GLY A 17 2.351 7.371 0.979 1.00 0.23 N ATOM 265 CA GLY A 17 1.051 7.878 0.597 1.00 0.28 C ATOM 266 C GLY A 17 0.341 6.928 -0.339 1.00 0.22 C ATOM 267 O GLY A 17 -0.850 6.665 -0.189 1.00 0.26 O ATOM 0 H GLY A 17 3.136 7.971 0.724 1.00 0.23 H new ATOM 0 HA2 GLY A 17 0.444 8.034 1.488 1.00 0.28 H new ATOM 0 HA3 GLY A 17 1.165 8.849 0.115 1.00 0.28 H new ATOM 271 N ALA A 18 1.086 6.382 -1.291 1.00 0.20 N ATOM 272 CA ALA A 18 0.530 5.432 -2.236 1.00 0.18 C ATOM 273 C ALA A 18 0.226 4.115 -1.559 1.00 0.14 C ATOM 274 O ALA A 18 -0.598 3.351 -2.046 1.00 0.18 O ATOM 275 CB ALA A 18 1.460 5.197 -3.406 1.00 0.22 C ATOM 0 H ALA A 18 2.077 6.583 -1.427 1.00 0.20 H new ATOM 0 HA ALA A 18 -0.396 5.864 -2.615 1.00 0.18 H new ATOM 0 HB1 ALA A 18 1.008 4.480 -4.091 1.00 0.22 H new ATOM 0 HB2 ALA A 18 1.633 6.138 -3.928 1.00 0.22 H new ATOM 0 HB3 ALA A 18 2.409 4.803 -3.043 1.00 0.22 H new ATOM 281 N LEU A 19 0.884 3.846 -0.437 1.00 0.12 N ATOM 282 CA LEU A 19 0.587 2.660 0.334 1.00 0.14 C ATOM 283 C LEU A 19 -0.701 2.867 1.083 1.00 0.14 C ATOM 284 O LEU A 19 -1.417 1.916 1.393 1.00 0.18 O ATOM 285 CB LEU A 19 1.719 2.327 1.307 1.00 0.18 C ATOM 286 CG LEU A 19 2.702 1.268 0.809 1.00 0.24 C ATOM 287 CD1 LEU A 19 1.985 -0.053 0.591 1.00 1.10 C ATOM 288 CD2 LEU A 19 3.371 1.720 -0.477 1.00 0.82 C ATOM 0 H LEU A 19 1.621 4.434 -0.048 1.00 0.12 H new ATOM 0 HA LEU A 19 0.485 1.817 -0.350 1.00 0.14 H new ATOM 0 HB2 LEU A 19 2.271 3.241 1.526 1.00 0.18 H new ATOM 0 HB3 LEU A 19 1.283 1.985 2.246 1.00 0.18 H new ATOM 0 HG LEU A 19 3.472 1.130 1.568 1.00 0.24 H new ATOM 0 HD11 LEU A 19 2.696 -0.799 0.236 1.00 1.10 H new ATOM 0 HD12 LEU A 19 1.546 -0.388 1.531 1.00 1.10 H new ATOM 0 HD13 LEU A 19 1.197 0.079 -0.151 1.00 1.10 H new ATOM 0 HD21 LEU A 19 4.067 0.952 -0.815 1.00 0.82 H new ATOM 0 HD22 LEU A 19 2.613 1.885 -1.243 1.00 0.82 H new ATOM 0 HD23 LEU A 19 3.914 2.648 -0.298 1.00 0.82 H new ATOM 300 N GLN A 20 -1.005 4.121 1.359 1.00 0.15 N ATOM 301 CA GLN A 20 -2.252 4.442 2.001 1.00 0.20 C ATOM 302 C GLN A 20 -3.378 4.300 1.006 1.00 0.15 C ATOM 303 O GLN A 20 -4.436 3.731 1.294 1.00 0.17 O ATOM 304 CB GLN A 20 -2.228 5.847 2.603 1.00 0.31 C ATOM 305 CG GLN A 20 -1.113 6.067 3.613 1.00 1.12 C ATOM 306 CD GLN A 20 -1.065 7.496 4.113 1.00 1.61 C ATOM 307 OE1 GLN A 20 -2.092 8.172 4.190 1.00 2.23 O ATOM 308 NE2 GLN A 20 0.122 7.966 4.456 1.00 2.20 N ATOM 0 H GLN A 20 -0.409 4.922 1.149 1.00 0.15 H new ATOM 0 HA GLN A 20 -2.410 3.746 2.824 1.00 0.20 H new ATOM 0 HB2 GLN A 20 -2.124 6.575 1.798 1.00 0.31 H new ATOM 0 HB3 GLN A 20 -3.186 6.041 3.086 1.00 0.31 H new ATOM 0 HG2 GLN A 20 -1.253 5.393 4.458 1.00 1.12 H new ATOM 0 HG3 GLN A 20 -0.157 5.812 3.157 1.00 1.12 H new ATOM 0 HE21 GLN A 20 0.948 7.373 4.377 1.00 2.20 H new ATOM 0 HE22 GLN A 20 0.212 8.922 4.800 1.00 2.20 H new ATOM 317 N ARG A 21 -3.107 4.794 -0.179 1.00 0.15 N ATOM 318 CA ARG A 21 -3.998 4.617 -1.311 1.00 0.19 C ATOM 319 C ARG A 21 -4.140 3.136 -1.607 1.00 0.15 C ATOM 320 O ARG A 21 -5.206 2.651 -1.976 1.00 0.18 O ATOM 321 CB ARG A 21 -3.437 5.317 -2.549 1.00 0.28 C ATOM 322 CG ARG A 21 -3.935 6.739 -2.777 1.00 0.61 C ATOM 323 CD ARG A 21 -3.307 7.746 -1.821 1.00 1.45 C ATOM 324 NE ARG A 21 -3.998 7.820 -0.531 1.00 1.99 N ATOM 325 CZ ARG A 21 -3.594 8.596 0.479 1.00 2.94 C ATOM 326 NH1 ARG A 21 -2.487 9.320 0.360 1.00 3.60 N ATOM 327 NH2 ARG A 21 -4.302 8.654 1.604 1.00 3.59 N ATOM 0 H ARG A 21 -2.265 5.330 -0.390 1.00 0.15 H new ATOM 0 HA ARG A 21 -4.968 5.050 -1.065 1.00 0.19 H new ATOM 0 HB2 ARG A 21 -2.350 5.339 -2.472 1.00 0.28 H new ATOM 0 HB3 ARG A 21 -3.683 4.719 -3.427 1.00 0.28 H new ATOM 0 HG2 ARG A 21 -3.717 7.035 -3.803 1.00 0.61 H new ATOM 0 HG3 ARG A 21 -5.019 6.762 -2.661 1.00 0.61 H new ATOM 0 HD2 ARG A 21 -2.264 7.477 -1.653 1.00 1.45 H new ATOM 0 HD3 ARG A 21 -3.311 8.732 -2.286 1.00 1.45 H new ATOM 0 HE ARG A 21 -4.832 7.249 -0.397 1.00 1.99 H new ATOM 0 HH11 ARG A 21 -1.944 9.284 -0.503 1.00 3.60 H new ATOM 0 HH12 ARG A 21 -2.179 9.912 1.132 1.00 3.60 H new ATOM 0 HH21 ARG A 21 -5.156 8.105 1.698 1.00 3.59 H new ATOM 0 HH22 ARG A 21 -3.990 9.248 2.373 1.00 3.59 H new ATOM 341 N HIS A 22 -3.041 2.429 -1.416 1.00 0.12 N ATOM 342 CA HIS A 22 -2.960 1.009 -1.731 1.00 0.15 C ATOM 343 C HIS A 22 -3.844 0.186 -0.821 1.00 0.13 C ATOM 344 O HIS A 22 -4.597 -0.683 -1.270 1.00 0.13 O ATOM 345 CB HIS A 22 -1.531 0.525 -1.562 1.00 0.21 C ATOM 346 CG HIS A 22 -1.222 -0.712 -2.329 1.00 0.24 C ATOM 347 ND1 HIS A 22 -0.750 -0.724 -3.620 1.00 0.37 N ATOM 348 CD2 HIS A 22 -1.307 -2.000 -1.950 1.00 0.24 C ATOM 349 CE1 HIS A 22 -0.567 -1.998 -3.979 1.00 0.39 C ATOM 350 NE2 HIS A 22 -0.893 -2.819 -2.993 1.00 0.29 N ATOM 0 H HIS A 22 -2.178 2.820 -1.038 1.00 0.12 H new ATOM 0 HA HIS A 22 -3.294 0.885 -2.761 1.00 0.15 H new ATOM 0 HB2 HIS A 22 -0.850 1.316 -1.876 1.00 0.21 H new ATOM 0 HB3 HIS A 22 -1.342 0.342 -0.504 1.00 0.21 H new ATOM 0 HD1 HIS A 22 -0.571 0.095 -4.201 1.00 0.37 H new ATOM 0 HD2 HIS A 22 -1.645 -2.344 -0.984 1.00 0.24 H new ATOM 0 HE1 HIS A 22 -0.202 -2.316 -4.945 1.00 0.39 H new ATOM 358 N VAL A 23 -3.731 0.436 0.471 1.00 0.17 N ATOM 359 CA VAL A 23 -4.415 -0.395 1.427 1.00 0.22 C ATOM 360 C VAL A 23 -5.930 -0.219 1.314 1.00 0.24 C ATOM 361 O VAL A 23 -6.681 -1.189 1.436 1.00 0.28 O ATOM 362 CB VAL A 23 -3.939 -0.154 2.880 1.00 0.30 C ATOM 363 CG1 VAL A 23 -4.723 -1.020 3.854 1.00 0.34 C ATOM 364 CG2 VAL A 23 -2.448 -0.441 3.007 1.00 0.33 C ATOM 0 H VAL A 23 -3.180 1.196 0.871 1.00 0.17 H new ATOM 0 HA VAL A 23 -4.162 -1.427 1.183 1.00 0.22 H new ATOM 0 HB VAL A 23 -4.117 0.893 3.126 1.00 0.30 H new ATOM 0 HG11 VAL A 23 -4.372 -0.835 4.869 1.00 0.34 H new ATOM 0 HG12 VAL A 23 -5.783 -0.776 3.786 1.00 0.34 H new ATOM 0 HG13 VAL A 23 -4.576 -2.071 3.606 1.00 0.34 H new ATOM 0 HG21 VAL A 23 -2.130 -0.266 4.035 1.00 0.33 H new ATOM 0 HG22 VAL A 23 -2.253 -1.479 2.738 1.00 0.33 H new ATOM 0 HG23 VAL A 23 -1.893 0.217 2.339 1.00 0.33 H new ATOM 374 N ARG A 24 -6.381 1.008 1.024 1.00 0.24 N ATOM 375 CA ARG A 24 -7.812 1.255 0.820 1.00 0.33 C ATOM 376 C ARG A 24 -8.288 0.655 -0.501 1.00 0.27 C ATOM 377 O ARG A 24 -9.487 0.604 -0.769 1.00 0.36 O ATOM 378 CB ARG A 24 -8.163 2.752 0.878 1.00 0.50 C ATOM 379 CG ARG A 24 -7.342 3.639 -0.044 1.00 0.95 C ATOM 380 CD ARG A 24 -8.115 4.885 -0.470 1.00 1.42 C ATOM 381 NE ARG A 24 -8.964 5.419 0.595 1.00 1.74 N ATOM 382 CZ ARG A 24 -9.368 6.689 0.674 1.00 2.19 C ATOM 383 NH1 ARG A 24 -8.923 7.600 -0.182 1.00 2.48 N ATOM 384 NH2 ARG A 24 -10.202 7.050 1.638 1.00 2.96 N ATOM 0 H ARG A 24 -5.787 1.831 0.927 1.00 0.24 H new ATOM 0 HA ARG A 24 -8.333 0.764 1.642 1.00 0.33 H new ATOM 0 HB2 ARG A 24 -9.218 2.873 0.630 1.00 0.50 H new ATOM 0 HB3 ARG A 24 -8.035 3.101 1.903 1.00 0.50 H new ATOM 0 HG2 ARG A 24 -6.423 3.937 0.461 1.00 0.95 H new ATOM 0 HG3 ARG A 24 -7.050 3.072 -0.928 1.00 0.95 H new ATOM 0 HD2 ARG A 24 -7.410 5.654 -0.786 1.00 1.42 H new ATOM 0 HD3 ARG A 24 -8.733 4.645 -1.335 1.00 1.42 H new ATOM 0 HE ARG A 24 -9.268 4.777 1.327 1.00 1.74 H new ATOM 0 HH11 ARG A 24 -8.263 7.334 -0.913 1.00 2.48 H new ATOM 0 HH12 ARG A 24 -9.241 8.567 -0.109 1.00 2.48 H new ATOM 0 HH21 ARG A 24 -10.531 6.360 2.313 1.00 2.96 H new ATOM 0 HH22 ARG A 24 -10.515 8.018 1.705 1.00 2.96 H new ATOM 398 N ILE A 25 -7.351 0.208 -1.329 1.00 0.21 N ATOM 399 CA ILE A 25 -7.700 -0.519 -2.535 1.00 0.22 C ATOM 400 C ILE A 25 -8.117 -1.941 -2.175 1.00 0.19 C ATOM 401 O ILE A 25 -9.106 -2.455 -2.698 1.00 0.27 O ATOM 402 CB ILE A 25 -6.525 -0.548 -3.539 1.00 0.24 C ATOM 403 CG1 ILE A 25 -6.300 0.830 -4.151 1.00 0.31 C ATOM 404 CG2 ILE A 25 -6.758 -1.564 -4.631 1.00 0.29 C ATOM 405 CD1 ILE A 25 -7.522 1.416 -4.829 1.00 1.30 C ATOM 0 H ILE A 25 -6.350 0.337 -1.185 1.00 0.21 H new ATOM 0 HA ILE A 25 -8.533 -0.004 -3.013 1.00 0.22 H new ATOM 0 HB ILE A 25 -5.632 -0.839 -2.986 1.00 0.24 H new ATOM 0 HG12 ILE A 25 -5.970 1.513 -3.368 1.00 0.31 H new ATOM 0 HG13 ILE A 25 -5.491 0.764 -4.879 1.00 0.31 H new ATOM 0 HG21 ILE A 25 -5.913 -1.558 -5.320 1.00 0.29 H new ATOM 0 HG22 ILE A 25 -6.860 -2.555 -4.190 1.00 0.29 H new ATOM 0 HG23 ILE A 25 -7.670 -1.313 -5.173 1.00 0.29 H new ATOM 0 HD11 ILE A 25 -7.277 2.396 -5.237 1.00 1.30 H new ATOM 0 HD12 ILE A 25 -7.842 0.757 -5.636 1.00 1.30 H new ATOM 0 HD13 ILE A 25 -8.328 1.517 -4.102 1.00 1.30 H new ATOM 417 N HIS A 26 -7.372 -2.567 -1.266 1.00 0.14 N ATOM 418 CA HIS A 26 -7.723 -3.908 -0.799 1.00 0.16 C ATOM 419 C HIS A 26 -8.977 -3.860 0.057 1.00 0.24 C ATOM 420 O HIS A 26 -9.937 -4.590 -0.184 1.00 0.29 O ATOM 421 CB HIS A 26 -6.600 -4.531 0.030 1.00 0.19 C ATOM 422 CG HIS A 26 -5.415 -4.985 -0.758 1.00 0.21 C ATOM 423 ND1 HIS A 26 -5.485 -5.802 -1.868 1.00 0.26 N ATOM 424 CD2 HIS A 26 -4.098 -4.757 -0.544 1.00 0.21 C ATOM 425 CE1 HIS A 26 -4.230 -6.044 -2.278 1.00 0.29 C ATOM 426 NE2 HIS A 26 -3.357 -5.434 -1.504 1.00 0.25 N ATOM 0 H HIS A 26 -6.532 -2.174 -0.842 1.00 0.14 H new ATOM 0 HA HIS A 26 -7.891 -4.518 -1.686 1.00 0.16 H new ATOM 0 HB2 HIS A 26 -6.268 -3.804 0.771 1.00 0.19 H new ATOM 0 HB3 HIS A 26 -7.002 -5.383 0.578 1.00 0.19 H new ATOM 0 HD1 HIS A 26 -6.338 -6.158 -2.300 1.00 0.26 H new ATOM 0 HD2 HIS A 26 -3.689 -4.146 0.247 1.00 0.21 H new ATOM 0 HE1 HIS A 26 -3.971 -6.657 -3.129 1.00 0.29 H new ATOM 434 N THR A 27 -8.965 -2.981 1.047 1.00 0.41 N ATOM 435 CA THR A 27 -10.080 -2.848 1.966 1.00 0.60 C ATOM 436 C THR A 27 -11.045 -1.774 1.448 1.00 0.87 C ATOM 437 O THR A 27 -11.380 -0.810 2.141 1.00 1.47 O ATOM 438 CB THR A 27 -9.587 -2.558 3.415 1.00 0.98 C ATOM 439 OG1 THR A 27 -10.656 -2.741 4.354 1.00 1.68 O ATOM 440 CG2 THR A 27 -9.018 -1.154 3.566 1.00 1.30 C ATOM 0 H THR A 27 -8.189 -2.346 1.234 1.00 0.41 H new ATOM 0 HA THR A 27 -10.622 -3.793 2.015 1.00 0.60 H new ATOM 0 HB THR A 27 -8.785 -3.267 3.621 1.00 0.98 H new ATOM 0 HG1 THR A 27 -10.331 -2.557 5.260 1.00 1.68 H new ATOM 0 HG21 THR A 27 -8.689 -1.003 4.594 1.00 1.30 H new ATOM 0 HG22 THR A 27 -8.170 -1.031 2.892 1.00 1.30 H new ATOM 0 HG23 THR A 27 -9.787 -0.421 3.320 1.00 1.30 H new ATOM 448 N GLY A 28 -11.453 -1.938 0.188 1.00 0.92 N ATOM 449 CA GLY A 28 -12.328 -0.977 -0.469 1.00 1.31 C ATOM 450 C GLY A 28 -13.730 -0.941 0.111 1.00 1.76 C ATOM 451 O GLY A 28 -14.718 -1.088 -0.607 1.00 2.36 O ATOM 0 H GLY A 28 -11.188 -2.731 -0.396 1.00 0.92 H new ATOM 0 HA2 GLY A 28 -11.886 0.016 -0.393 1.00 1.31 H new ATOM 0 HA3 GLY A 28 -12.388 -1.218 -1.530 1.00 1.31 H new ATOM 455 N GLU A 29 -13.803 -0.745 1.415 1.00 1.83 N ATOM 456 CA GLU A 29 -15.048 -0.601 2.126 1.00 2.54 C ATOM 457 C GLU A 29 -15.634 0.775 1.851 1.00 3.12 C ATOM 458 O GLU A 29 -16.851 0.963 1.808 1.00 3.73 O ATOM 459 CB GLU A 29 -14.772 -0.785 3.613 1.00 2.69 C ATOM 460 CG GLU A 29 -14.292 -2.180 3.965 1.00 2.80 C ATOM 461 CD GLU A 29 -15.234 -3.259 3.479 1.00 3.32 C ATOM 462 OE1 GLU A 29 -16.257 -3.506 4.153 1.00 3.92 O ATOM 463 OE2 GLU A 29 -14.961 -3.865 2.424 1.00 3.55 O ATOM 0 H GLU A 29 -12.981 -0.681 2.015 1.00 1.83 H new ATOM 0 HA GLU A 29 -15.769 -1.349 1.796 1.00 2.54 H new ATOM 0 HB2 GLU A 29 -14.022 -0.060 3.929 1.00 2.69 H new ATOM 0 HB3 GLU A 29 -15.681 -0.569 4.174 1.00 2.69 H new ATOM 0 HG2 GLU A 29 -13.306 -2.341 3.530 1.00 2.80 H new ATOM 0 HG3 GLU A 29 -14.181 -2.260 5.046 1.00 2.80 H new ATOM 470 N LYS A 30 -14.741 1.729 1.647 1.00 3.18 N ATOM 471 CA LYS A 30 -15.113 3.086 1.325 1.00 3.99 C ATOM 472 C LYS A 30 -14.093 3.665 0.360 1.00 4.09 C ATOM 473 O LYS A 30 -12.920 3.822 0.757 1.00 4.21 O ATOM 474 CB LYS A 30 -15.201 3.947 2.589 1.00 4.56 C ATOM 475 CG LYS A 30 -15.607 5.386 2.311 1.00 5.19 C ATOM 476 CD LYS A 30 -16.993 5.473 1.690 1.00 5.78 C ATOM 477 CE LYS A 30 -17.343 6.901 1.293 1.00 6.49 C ATOM 478 NZ LYS A 30 -17.240 7.846 2.436 1.00 6.91 N ATOM 0 H LYS A 30 -13.734 1.578 1.702 1.00 3.18 H new ATOM 0 HA LYS A 30 -16.098 3.082 0.859 1.00 3.99 H new ATOM 0 HB2 LYS A 30 -15.921 3.500 3.275 1.00 4.56 H new ATOM 0 HB3 LYS A 30 -14.234 3.941 3.092 1.00 4.56 H new ATOM 0 HG2 LYS A 30 -15.589 5.955 3.241 1.00 5.19 H new ATOM 0 HG3 LYS A 30 -14.880 5.846 1.642 1.00 5.19 H new ATOM 0 HD2 LYS A 30 -17.039 4.829 0.812 1.00 5.78 H new ATOM 0 HD3 LYS A 30 -17.733 5.100 2.398 1.00 5.78 H new ATOM 0 HE2 LYS A 30 -16.677 7.227 0.494 1.00 6.49 H new ATOM 0 HE3 LYS A 30 -18.357 6.927 0.894 1.00 6.49 H new ATOM 0 HZ1 LYS A 30 -17.646 8.764 2.165 1.00 6.91 H new ATOM 0 HZ2 LYS A 30 -17.761 7.464 3.251 1.00 6.91 H new ATOM 0 HZ3 LYS A 30 -16.240 7.972 2.693 1.00 6.91 H new TER 492 LYS A 30 HETATM 493 ZN ZN A 101 -1.668 -4.629 -2.226 1.00 0.22 ZN