USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 228 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 5 CYS SG : rot 2:sc= -0.352 USER MOD Set 1.2: A 8 CYS SG : rot -80:sc= -0.299! USER MOD Set 1.3: A 26 HIS : no HE2:sc= -1.06 K(o=-2,f=-4.9) USER MOD Set 1.4: A 29 CYS SG : rot -162:sc= -0.301 USER MOD Single : A 2 ASN : amide:sc= 0 X(o=0,f=-0.037) USER MOD Single : A 4 ASN : amide:sc= -0.377 K(o=-0.38,f=0.62) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0105 USER MOD Single : A 17 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0206) USER MOD Single : A 19 ASN : amide:sc= -0.297 X(o=-0.3,f=-0.28) USER MOD Single : A 20 CYS SG : rot 170:sc= 0.821 USER MOD Single : A 23 LYS NZ :NH3+ 172:sc= 1.27 (180deg=1.18) USER MOD Single : A 27 LYS NZ :NH3+ -138:sc= 1.25 (180deg=0.434) USER MOD ----------------------------------------------------------------- ATOM 24 N ASN A 2 5.490 8.224 -6.204 1.00 1.32 N ATOM 25 CA ASN A 2 5.318 6.859 -5.736 1.00 1.10 C ATOM 26 C ASN A 2 3.827 6.571 -5.536 1.00 0.89 C ATOM 27 O ASN A 2 3.034 7.506 -5.380 1.00 0.94 O ATOM 28 CB ASN A 2 6.059 6.702 -4.401 1.00 1.17 C ATOM 29 CG ASN A 2 7.535 6.406 -4.575 1.00 1.54 C ATOM 30 OD1 ASN A 2 7.929 5.274 -4.852 1.00 1.75 O ATOM 31 ND2 ASN A 2 8.383 7.407 -4.431 1.00 1.93 N ATOM 0 HA ASN A 2 5.720 6.159 -6.468 1.00 1.10 H new ATOM 0 HB2 ASN A 2 5.943 7.616 -3.818 1.00 1.17 H new ATOM 0 HB3 ASN A 2 5.598 5.898 -3.828 1.00 1.17 H new ATOM 0 HD21 ASN A 2 9.384 7.249 -4.550 1.00 1.93 H new ATOM 0 HD22 ASN A 2 8.038 8.339 -4.201 1.00 1.93 H new ATOM 38 N PRO A 3 3.421 5.294 -5.499 1.00 0.82 N ATOM 39 CA PRO A 3 2.042 4.926 -5.218 1.00 0.75 C ATOM 40 C PRO A 3 1.626 5.358 -3.811 1.00 0.58 C ATOM 41 O PRO A 3 2.469 5.683 -2.972 1.00 0.62 O ATOM 42 CB PRO A 3 1.985 3.412 -5.400 1.00 1.01 C ATOM 43 CG PRO A 3 3.425 2.943 -5.202 1.00 1.14 C ATOM 44 CD PRO A 3 4.237 4.115 -5.733 1.00 0.99 C ATOM 0 HA PRO A 3 1.341 5.427 -5.885 1.00 0.75 H new ATOM 0 HB2 PRO A 3 1.315 2.951 -4.674 1.00 1.01 H new ATOM 0 HB3 PRO A 3 1.614 3.146 -6.390 1.00 1.01 H new ATOM 0 HG2 PRO A 3 3.644 2.741 -4.154 1.00 1.14 H new ATOM 0 HG3 PRO A 3 3.631 2.025 -5.753 1.00 1.14 H new ATOM 0 HD2 PRO A 3 5.195 4.193 -5.219 1.00 0.99 H new ATOM 0 HD3 PRO A 3 4.454 3.993 -6.794 1.00 0.99 H new ATOM 52 N ASN A 4 0.319 5.362 -3.540 1.00 0.62 N ATOM 53 CA ASN A 4 -0.240 5.728 -2.240 1.00 0.53 C ATOM 54 C ASN A 4 -1.143 4.600 -1.749 1.00 0.49 C ATOM 55 O ASN A 4 -1.745 3.879 -2.543 1.00 0.68 O ATOM 56 CB ASN A 4 -0.991 7.067 -2.298 1.00 0.68 C ATOM 57 CG ASN A 4 -0.090 8.296 -2.178 1.00 0.80 C ATOM 58 OD1 ASN A 4 -0.287 9.131 -1.300 1.00 1.31 O ATOM 59 ND2 ASN A 4 0.887 8.481 -3.051 1.00 1.31 N ATOM 0 H ASN A 4 -0.389 5.107 -4.228 1.00 0.62 H new ATOM 0 HA ASN A 4 0.577 5.866 -1.532 1.00 0.53 H new ATOM 0 HB2 ASN A 4 -1.539 7.123 -3.238 1.00 0.68 H new ATOM 0 HB3 ASN A 4 -1.729 7.092 -1.496 1.00 0.68 H new ATOM 0 HD21 ASN A 4 1.472 9.314 -2.992 1.00 1.31 H new ATOM 0 HD22 ASN A 4 1.055 7.790 -3.782 1.00 1.31 H new ATOM 66 N CYS A 5 -1.200 4.443 -0.433 1.00 0.38 N ATOM 67 CA CYS A 5 -1.901 3.420 0.306 1.00 0.40 C ATOM 68 C CYS A 5 -3.402 3.586 0.117 1.00 0.60 C ATOM 69 O CYS A 5 -3.947 4.650 0.421 1.00 0.72 O ATOM 70 CB CYS A 5 -1.492 3.617 1.765 1.00 0.35 C ATOM 71 SG CYS A 5 -2.091 2.314 2.868 1.00 0.37 S ATOM 0 H CYS A 5 -0.713 5.087 0.191 1.00 0.38 H new ATOM 0 HA CYS A 5 -1.653 2.414 -0.033 1.00 0.40 H new ATOM 0 HB2 CYS A 5 -0.405 3.661 1.826 1.00 0.35 H new ATOM 0 HB3 CYS A 5 -1.870 4.578 2.113 1.00 0.35 H new ATOM 0 HG CYS A 5 -2.736 1.422 2.176 1.00 0.37 H new ATOM 76 N ALA A 6 -4.081 2.527 -0.307 1.00 0.83 N ATOM 77 CA ALA A 6 -5.534 2.487 -0.375 1.00 1.11 C ATOM 78 C ALA A 6 -6.207 2.471 1.014 1.00 1.02 C ATOM 79 O ALA A 6 -7.440 2.517 1.076 1.00 1.23 O ATOM 80 CB ALA A 6 -5.949 1.289 -1.231 1.00 1.44 C ATOM 0 H ALA A 6 -3.633 1.664 -0.616 1.00 0.83 H new ATOM 0 HA ALA A 6 -5.884 3.408 -0.840 1.00 1.11 H new ATOM 0 HB1 ALA A 6 -7.036 1.245 -1.292 1.00 1.44 H new ATOM 0 HB2 ALA A 6 -5.533 1.396 -2.233 1.00 1.44 H new ATOM 0 HB3 ALA A 6 -5.573 0.371 -0.779 1.00 1.44 H new ATOM 86 N ARG A 7 -5.458 2.416 2.127 1.00 0.78 N ATOM 87 CA ARG A 7 -6.017 2.524 3.480 1.00 0.65 C ATOM 88 C ARG A 7 -5.736 3.905 4.039 1.00 0.55 C ATOM 89 O ARG A 7 -6.681 4.627 4.347 1.00 0.81 O ATOM 90 CB ARG A 7 -5.443 1.434 4.396 1.00 0.76 C ATOM 91 CG ARG A 7 -6.206 1.162 5.690 1.00 1.08 C ATOM 92 CD ARG A 7 -6.017 2.225 6.782 1.00 2.34 C ATOM 93 NE ARG A 7 -7.218 3.054 6.987 1.00 2.90 N ATOM 94 CZ ARG A 7 -8.396 2.621 7.458 1.00 3.15 C ATOM 95 NH1 ARG A 7 -8.605 1.332 7.711 1.00 3.26 N ATOM 96 NH2 ARG A 7 -9.382 3.479 7.661 1.00 4.26 N ATOM 0 H ARG A 7 -4.445 2.295 2.112 1.00 0.78 H new ATOM 0 HA ARG A 7 -7.096 2.378 3.430 1.00 0.65 H new ATOM 0 HB2 ARG A 7 -5.390 0.505 3.829 1.00 0.76 H new ATOM 0 HB3 ARG A 7 -4.420 1.709 4.654 1.00 0.76 H new ATOM 0 HG2 ARG A 7 -7.268 1.082 5.459 1.00 1.08 H new ATOM 0 HG3 ARG A 7 -5.892 0.196 6.085 1.00 1.08 H new ATOM 0 HD2 ARG A 7 -5.756 1.734 7.719 1.00 2.34 H new ATOM 0 HD3 ARG A 7 -5.179 2.868 6.515 1.00 2.34 H new ATOM 0 HE ARG A 7 -7.147 4.043 6.750 1.00 2.90 H new ATOM 0 HH11 ARG A 7 -7.862 0.653 7.547 1.00 3.26 H new ATOM 0 HH12 ARG A 7 -9.509 1.023 8.069 1.00 3.26 H new ATOM 0 HH21 ARG A 7 -9.246 4.470 7.459 1.00 4.26 H new ATOM 0 HH22 ARG A 7 -10.279 3.150 8.019 1.00 4.26 H new ATOM 110 N CYS A 8 -4.458 4.240 4.241 1.00 0.45 N ATOM 111 CA CYS A 8 -4.098 5.416 5.014 1.00 0.49 C ATOM 112 C CYS A 8 -4.064 6.670 4.131 1.00 0.64 C ATOM 113 O CYS A 8 -4.093 7.792 4.646 1.00 0.85 O ATOM 114 CB CYS A 8 -2.772 5.153 5.740 1.00 0.46 C ATOM 115 SG CYS A 8 -1.361 5.113 4.602 1.00 0.43 S ATOM 0 H CYS A 8 -3.664 3.712 3.879 1.00 0.45 H new ATOM 0 HA CYS A 8 -4.859 5.611 5.770 1.00 0.49 H new ATOM 0 HB2 CYS A 8 -2.610 5.928 6.489 1.00 0.46 H new ATOM 0 HB3 CYS A 8 -2.834 4.204 6.272 1.00 0.46 H new ATOM 0 HG CYS A 8 -1.305 3.952 4.021 1.00 0.43 H new ATOM 120 N GLY A 9 -3.948 6.486 2.815 1.00 0.84 N ATOM 121 CA GLY A 9 -3.830 7.552 1.845 1.00 1.10 C ATOM 122 C GLY A 9 -2.416 8.101 1.707 1.00 1.01 C ATOM 123 O GLY A 9 -2.250 9.034 0.922 1.00 1.30 O ATOM 0 H GLY A 9 -3.934 5.558 2.391 1.00 0.84 H new ATOM 0 HA2 GLY A 9 -4.165 7.186 0.874 1.00 1.10 H new ATOM 0 HA3 GLY A 9 -4.500 8.364 2.128 1.00 1.10 H new ATOM 127 N LYS A 10 -1.407 7.603 2.437 1.00 0.72 N ATOM 128 CA LYS A 10 -0.044 8.135 2.354 1.00 0.81 C ATOM 129 C LYS A 10 0.786 7.355 1.349 1.00 0.58 C ATOM 130 O LYS A 10 0.415 6.252 0.951 1.00 0.48 O ATOM 131 CB LYS A 10 0.656 8.103 3.717 1.00 0.99 C ATOM 132 CG LYS A 10 -0.106 8.909 4.773 1.00 1.27 C ATOM 133 CD LYS A 10 0.836 9.452 5.856 1.00 1.65 C ATOM 134 CE LYS A 10 1.632 10.676 5.379 1.00 2.99 C ATOM 135 NZ LYS A 10 2.752 10.991 6.291 1.00 3.55 N ATOM 0 H LYS A 10 -1.513 6.829 3.093 1.00 0.72 H new ATOM 0 HA LYS A 10 -0.128 9.171 2.026 1.00 0.81 H new ATOM 0 HB2 LYS A 10 0.753 7.070 4.050 1.00 0.99 H new ATOM 0 HB3 LYS A 10 1.665 8.502 3.615 1.00 0.99 H new ATOM 0 HG2 LYS A 10 -0.627 9.738 4.293 1.00 1.27 H new ATOM 0 HG3 LYS A 10 -0.867 8.279 5.234 1.00 1.27 H new ATOM 0 HD2 LYS A 10 0.255 9.721 6.738 1.00 1.65 H new ATOM 0 HD3 LYS A 10 1.529 8.667 6.158 1.00 1.65 H new ATOM 0 HE2 LYS A 10 2.020 10.490 4.378 1.00 2.99 H new ATOM 0 HE3 LYS A 10 0.967 11.537 5.308 1.00 2.99 H new ATOM 0 HZ1 LYS A 10 3.265 11.823 5.936 1.00 3.55 H new ATOM 0 HZ2 LYS A 10 2.380 11.193 7.241 1.00 3.55 H new ATOM 0 HZ3 LYS A 10 3.400 10.179 6.339 1.00 3.55 H new ATOM 149 N ILE A 11 1.931 7.915 0.966 1.00 0.55 N ATOM 150 CA ILE A 11 2.858 7.325 0.010 1.00 0.48 C ATOM 151 C ILE A 11 3.293 5.918 0.448 1.00 0.47 C ATOM 152 O ILE A 11 3.323 5.621 1.647 1.00 0.61 O ATOM 153 CB ILE A 11 4.029 8.314 -0.180 1.00 0.60 C ATOM 154 CG1 ILE A 11 4.506 8.314 -1.633 1.00 0.80 C ATOM 155 CG2 ILE A 11 5.196 8.065 0.786 1.00 0.75 C ATOM 156 CD1 ILE A 11 5.499 9.452 -1.900 1.00 1.36 C ATOM 0 H ILE A 11 2.246 8.817 1.323 1.00 0.55 H new ATOM 0 HA ILE A 11 2.380 7.172 -0.957 1.00 0.48 H new ATOM 0 HB ILE A 11 3.642 9.303 0.064 1.00 0.60 H new ATOM 0 HG12 ILE A 11 4.977 7.358 -1.862 1.00 0.80 H new ATOM 0 HG13 ILE A 11 3.648 8.415 -2.298 1.00 0.80 H new ATOM 0 HG21 ILE A 11 5.985 8.794 0.599 1.00 0.75 H new ATOM 0 HG22 ILE A 11 4.846 8.165 1.813 1.00 0.75 H new ATOM 0 HG23 ILE A 11 5.587 7.059 0.632 1.00 0.75 H new ATOM 0 HD11 ILE A 11 5.816 9.421 -2.942 1.00 1.36 H new ATOM 0 HD12 ILE A 11 5.019 10.409 -1.695 1.00 1.36 H new ATOM 0 HD13 ILE A 11 6.368 9.336 -1.252 1.00 1.36 H new ATOM 168 N VAL A 12 3.690 5.074 -0.501 1.00 0.49 N ATOM 169 CA VAL A 12 4.153 3.704 -0.300 1.00 0.54 C ATOM 170 C VAL A 12 5.540 3.589 -0.943 1.00 0.56 C ATOM 171 O VAL A 12 5.830 4.286 -1.916 1.00 1.07 O ATOM 172 CB VAL A 12 3.114 2.726 -0.903 1.00 0.60 C ATOM 173 CG1 VAL A 12 3.507 1.255 -0.730 1.00 0.76 C ATOM 174 CG2 VAL A 12 1.709 2.876 -0.301 1.00 0.65 C ATOM 0 H VAL A 12 3.698 5.343 -1.485 1.00 0.49 H new ATOM 0 HA VAL A 12 4.246 3.445 0.755 1.00 0.54 H new ATOM 0 HB VAL A 12 3.099 2.999 -1.958 1.00 0.60 H new ATOM 0 HG11 VAL A 12 2.740 0.619 -1.172 1.00 0.76 H new ATOM 0 HG12 VAL A 12 4.460 1.072 -1.226 1.00 0.76 H new ATOM 0 HG13 VAL A 12 3.600 1.026 0.332 1.00 0.76 H new ATOM 0 HG21 VAL A 12 1.034 2.160 -0.770 1.00 0.65 H new ATOM 0 HG22 VAL A 12 1.751 2.686 0.772 1.00 0.65 H new ATOM 0 HG23 VAL A 12 1.344 3.888 -0.477 1.00 0.65 H new ATOM 184 N TYR A 13 6.387 2.698 -0.421 1.00 0.46 N ATOM 185 CA TYR A 13 7.725 2.429 -0.942 1.00 0.47 C ATOM 186 C TYR A 13 7.837 0.925 -1.221 1.00 0.52 C ATOM 187 O TYR A 13 7.106 0.147 -0.601 1.00 0.63 O ATOM 188 CB TYR A 13 8.759 2.889 0.096 1.00 0.68 C ATOM 189 CG TYR A 13 8.649 4.337 0.537 1.00 0.79 C ATOM 190 CD1 TYR A 13 8.695 5.379 -0.410 1.00 1.69 C ATOM 191 CD2 TYR A 13 8.513 4.643 1.904 1.00 1.84 C ATOM 192 CE1 TYR A 13 8.622 6.719 0.006 1.00 1.78 C ATOM 193 CE2 TYR A 13 8.426 5.977 2.330 1.00 2.06 C ATOM 194 CZ TYR A 13 8.494 7.017 1.382 1.00 1.32 C ATOM 195 OH TYR A 13 8.433 8.303 1.809 1.00 1.65 O ATOM 0 H TYR A 13 6.154 2.132 0.395 1.00 0.46 H new ATOM 0 HA TYR A 13 7.910 2.971 -1.870 1.00 0.47 H new ATOM 0 HB2 TYR A 13 8.671 2.252 0.976 1.00 0.68 H new ATOM 0 HB3 TYR A 13 9.756 2.728 -0.315 1.00 0.68 H new ATOM 0 HD1 TYR A 13 8.787 5.147 -1.461 1.00 1.69 H new ATOM 0 HD2 TYR A 13 8.475 3.845 2.631 1.00 1.84 H new ATOM 0 HE1 TYR A 13 8.663 7.517 -0.721 1.00 1.78 H new ATOM 0 HE2 TYR A 13 8.308 6.205 3.379 1.00 2.06 H new ATOM 0 HH TYR A 13 8.344 8.320 2.785 1.00 1.65 H new ATOM 205 N PRO A 14 8.744 0.473 -2.108 1.00 0.64 N ATOM 206 CA PRO A 14 8.726 -0.890 -2.635 1.00 0.77 C ATOM 207 C PRO A 14 8.825 -1.969 -1.558 1.00 1.01 C ATOM 208 O PRO A 14 8.144 -2.991 -1.666 1.00 1.99 O ATOM 209 CB PRO A 14 9.881 -0.978 -3.640 1.00 1.08 C ATOM 210 CG PRO A 14 10.772 0.208 -3.273 1.00 1.12 C ATOM 211 CD PRO A 14 9.756 1.244 -2.810 1.00 0.81 C ATOM 0 HA PRO A 14 7.765 -1.086 -3.110 1.00 0.77 H new ATOM 0 HB2 PRO A 14 10.417 -1.923 -3.553 1.00 1.08 H new ATOM 0 HB3 PRO A 14 9.524 -0.908 -4.667 1.00 1.08 H new ATOM 0 HG2 PRO A 14 11.483 -0.045 -2.486 1.00 1.12 H new ATOM 0 HG3 PRO A 14 11.353 0.560 -4.126 1.00 1.12 H new ATOM 0 HD2 PRO A 14 10.215 1.985 -2.156 1.00 0.81 H new ATOM 0 HD3 PRO A 14 9.328 1.785 -3.654 1.00 0.81 H new ATOM 219 N THR A 15 9.610 -1.739 -0.506 1.00 0.81 N ATOM 220 CA THR A 15 9.849 -2.706 0.558 1.00 0.89 C ATOM 221 C THR A 15 8.580 -3.066 1.342 1.00 0.89 C ATOM 222 O THR A 15 8.572 -4.072 2.059 1.00 1.26 O ATOM 223 CB THR A 15 10.928 -2.148 1.496 1.00 1.05 C ATOM 224 OG1 THR A 15 10.613 -0.822 1.884 1.00 1.88 O ATOM 225 CG2 THR A 15 12.304 -2.125 0.829 1.00 2.22 C ATOM 0 H THR A 15 10.106 -0.858 -0.369 1.00 0.81 H new ATOM 0 HA THR A 15 10.187 -3.635 0.098 1.00 0.89 H new ATOM 0 HB THR A 15 10.957 -2.807 2.364 1.00 1.05 H new ATOM 0 HG1 THR A 15 11.310 -0.482 2.483 1.00 1.88 H new ATOM 0 HG21 THR A 15 13.040 -1.723 1.526 1.00 2.22 H new ATOM 0 HG22 THR A 15 12.588 -3.139 0.546 1.00 2.22 H new ATOM 0 HG23 THR A 15 12.267 -1.497 -0.061 1.00 2.22 H new ATOM 233 N GLU A 16 7.509 -2.278 1.212 1.00 0.68 N ATOM 234 CA GLU A 16 6.232 -2.517 1.866 1.00 0.71 C ATOM 235 C GLU A 16 5.050 -2.330 0.902 1.00 0.75 C ATOM 236 O GLU A 16 3.900 -2.327 1.343 1.00 1.28 O ATOM 237 CB GLU A 16 6.146 -1.637 3.125 1.00 0.90 C ATOM 238 CG GLU A 16 5.006 -2.097 4.045 1.00 1.76 C ATOM 239 CD GLU A 16 5.290 -1.877 5.523 1.00 2.42 C ATOM 240 OE1 GLU A 16 6.118 -2.611 6.100 1.00 3.36 O ATOM 241 OE2 GLU A 16 4.614 -1.029 6.152 1.00 2.97 O ATOM 0 H GLU A 16 7.512 -1.438 0.634 1.00 0.68 H new ATOM 0 HA GLU A 16 6.168 -3.559 2.180 1.00 0.71 H new ATOM 0 HB2 GLU A 16 7.092 -1.677 3.665 1.00 0.90 H new ATOM 0 HB3 GLU A 16 5.987 -0.598 2.836 1.00 0.90 H new ATOM 0 HG2 GLU A 16 4.095 -1.563 3.775 1.00 1.76 H new ATOM 0 HG3 GLU A 16 4.817 -3.157 3.874 1.00 1.76 H new ATOM 248 N LYS A 17 5.292 -2.187 -0.410 1.00 0.69 N ATOM 249 CA LYS A 17 4.208 -2.211 -1.388 1.00 0.80 C ATOM 250 C LYS A 17 3.722 -3.654 -1.470 1.00 0.88 C ATOM 251 O LYS A 17 4.313 -4.486 -2.167 1.00 1.51 O ATOM 252 CB LYS A 17 4.579 -1.506 -2.717 1.00 1.39 C ATOM 253 CG LYS A 17 5.349 -2.266 -3.810 1.00 1.55 C ATOM 254 CD LYS A 17 4.435 -2.926 -4.861 1.00 2.32 C ATOM 255 CE LYS A 17 5.255 -3.761 -5.851 1.00 2.96 C ATOM 256 NZ LYS A 17 5.770 -5.010 -5.254 1.00 3.96 N ATOM 0 H LYS A 17 6.221 -2.055 -0.810 1.00 0.69 H new ATOM 0 HA LYS A 17 3.358 -1.602 -1.078 1.00 0.80 H new ATOM 0 HB2 LYS A 17 3.650 -1.151 -3.164 1.00 1.39 H new ATOM 0 HB3 LYS A 17 5.167 -0.625 -2.461 1.00 1.39 H new ATOM 0 HG2 LYS A 17 6.027 -1.576 -4.312 1.00 1.55 H new ATOM 0 HG3 LYS A 17 5.965 -3.034 -3.342 1.00 1.55 H new ATOM 0 HD2 LYS A 17 3.701 -3.561 -4.364 1.00 2.32 H new ATOM 0 HD3 LYS A 17 3.879 -2.158 -5.399 1.00 2.32 H new ATOM 0 HE2 LYS A 17 4.636 -4.004 -6.715 1.00 2.96 H new ATOM 0 HE3 LYS A 17 6.092 -3.166 -6.216 1.00 2.96 H new ATOM 0 HZ1 LYS A 17 6.214 -5.591 -5.994 1.00 3.96 H new ATOM 0 HZ2 LYS A 17 6.474 -4.781 -4.524 1.00 3.96 H new ATOM 0 HZ3 LYS A 17 4.985 -5.539 -4.824 1.00 3.96 H new ATOM 270 N VAL A 18 2.723 -3.994 -0.663 1.00 0.58 N ATOM 271 CA VAL A 18 2.072 -5.284 -0.715 1.00 0.80 C ATOM 272 C VAL A 18 1.386 -5.443 -2.079 1.00 0.95 C ATOM 273 O VAL A 18 1.198 -4.461 -2.807 1.00 1.28 O ATOM 274 CB VAL A 18 1.077 -5.462 0.451 1.00 0.93 C ATOM 275 CG1 VAL A 18 1.681 -5.193 1.839 1.00 2.19 C ATOM 276 CG2 VAL A 18 -0.142 -4.565 0.266 1.00 2.03 C ATOM 0 H VAL A 18 2.344 -3.371 0.050 1.00 0.58 H new ATOM 0 HA VAL A 18 2.820 -6.069 -0.602 1.00 0.80 H new ATOM 0 HB VAL A 18 0.792 -6.514 0.420 1.00 0.93 H new ATOM 0 HG11 VAL A 18 0.917 -5.340 2.603 1.00 2.19 H new ATOM 0 HG12 VAL A 18 2.508 -5.881 2.016 1.00 2.19 H new ATOM 0 HG13 VAL A 18 2.047 -4.167 1.884 1.00 2.19 H new ATOM 0 HG21 VAL A 18 -0.829 -4.708 1.100 1.00 2.03 H new ATOM 0 HG22 VAL A 18 0.175 -3.523 0.232 1.00 2.03 H new ATOM 0 HG23 VAL A 18 -0.645 -4.822 -0.666 1.00 2.03 H new ATOM 286 N ASN A 19 0.909 -6.650 -2.373 1.00 0.91 N ATOM 287 CA ASN A 19 -0.028 -6.882 -3.466 1.00 1.01 C ATOM 288 C ASN A 19 -1.443 -7.077 -2.924 1.00 0.92 C ATOM 289 O ASN A 19 -1.618 -7.505 -1.783 1.00 1.92 O ATOM 290 CB ASN A 19 0.430 -8.106 -4.274 1.00 1.85 C ATOM 291 CG ASN A 19 -0.574 -8.449 -5.359 1.00 2.74 C ATOM 292 OD1 ASN A 19 -1.180 -9.519 -5.331 1.00 4.00 O ATOM 293 ND2 ASN A 19 -0.815 -7.525 -6.270 1.00 3.21 N ATOM 0 H ASN A 19 1.162 -7.494 -1.859 1.00 0.91 H new ATOM 0 HA ASN A 19 -0.044 -6.013 -4.123 1.00 1.01 H new ATOM 0 HB2 ASN A 19 1.403 -7.906 -4.724 1.00 1.85 H new ATOM 0 HB3 ASN A 19 0.556 -8.959 -3.608 1.00 1.85 H new ATOM 0 HD21 ASN A 19 -1.525 -7.686 -6.984 1.00 3.21 H new ATOM 0 HD22 ASN A 19 -0.291 -6.650 -6.260 1.00 3.21 H new ATOM 300 N CYS A 20 -2.458 -6.768 -3.730 1.00 0.75 N ATOM 301 CA CYS A 20 -3.866 -6.983 -3.464 1.00 1.21 C ATOM 302 C CYS A 20 -4.566 -7.237 -4.807 1.00 1.14 C ATOM 303 O CYS A 20 -4.064 -7.978 -5.650 1.00 2.08 O ATOM 304 CB CYS A 20 -4.341 -5.739 -2.704 1.00 2.18 C ATOM 305 SG CYS A 20 -6.008 -5.899 -1.993 1.00 3.35 S ATOM 0 H CYS A 20 -2.302 -6.335 -4.640 1.00 0.75 H new ATOM 0 HA CYS A 20 -4.092 -7.853 -2.848 1.00 1.21 H new ATOM 0 HB2 CYS A 20 -3.634 -5.523 -1.903 1.00 2.18 H new ATOM 0 HB3 CYS A 20 -4.326 -4.885 -3.381 1.00 2.18 H new ATOM 0 HG CYS A 20 -6.236 -4.900 -1.193 1.00 3.35 H new ATOM 311 N LEU A 21 -5.753 -6.662 -4.959 1.00 1.12 N ATOM 312 CA LEU A 21 -6.637 -6.690 -6.112 1.00 1.02 C ATOM 313 C LEU A 21 -6.002 -5.960 -7.293 1.00 1.02 C ATOM 314 O LEU A 21 -5.727 -6.567 -8.326 1.00 1.66 O ATOM 315 CB LEU A 21 -7.962 -6.012 -5.704 1.00 1.36 C ATOM 316 CG LEU A 21 -9.003 -6.945 -5.063 1.00 1.34 C ATOM 317 CD1 LEU A 21 -8.458 -7.964 -4.060 1.00 1.98 C ATOM 318 CD2 LEU A 21 -10.049 -6.087 -4.340 1.00 2.07 C ATOM 0 H LEU A 21 -6.158 -6.111 -4.202 1.00 1.12 H new ATOM 0 HA LEU A 21 -6.819 -7.718 -6.424 1.00 1.02 H new ATOM 0 HB2 LEU A 21 -7.739 -5.207 -5.004 1.00 1.36 H new ATOM 0 HB3 LEU A 21 -8.404 -5.553 -6.588 1.00 1.36 H new ATOM 0 HG LEU A 21 -9.412 -7.527 -5.889 1.00 1.34 H new ATOM 0 HD11 LEU A 21 -9.279 -8.567 -3.672 1.00 1.98 H new ATOM 0 HD12 LEU A 21 -7.734 -8.611 -4.556 1.00 1.98 H new ATOM 0 HD13 LEU A 21 -7.972 -7.440 -3.237 1.00 1.98 H new ATOM 0 HD21 LEU A 21 -10.795 -6.734 -3.880 1.00 2.07 H new ATOM 0 HD22 LEU A 21 -9.561 -5.491 -3.569 1.00 2.07 H new ATOM 0 HD23 LEU A 21 -10.535 -5.425 -5.057 1.00 2.07 H new ATOM 330 N ASP A 22 -5.879 -4.640 -7.174 1.00 0.88 N ATOM 331 CA ASP A 22 -5.481 -3.707 -8.225 1.00 1.11 C ATOM 332 C ASP A 22 -4.893 -2.421 -7.628 1.00 1.07 C ATOM 333 O ASP A 22 -4.990 -1.358 -8.237 1.00 1.53 O ATOM 334 CB ASP A 22 -6.677 -3.418 -9.157 1.00 1.51 C ATOM 335 CG ASP A 22 -7.924 -2.857 -8.464 1.00 2.85 C ATOM 336 OD1 ASP A 22 -7.848 -2.322 -7.334 1.00 3.59 O ATOM 337 OD2 ASP A 22 -9.032 -3.045 -9.018 1.00 4.09 O ATOM 0 H ASP A 22 -6.065 -4.166 -6.290 1.00 0.88 H new ATOM 0 HA ASP A 22 -4.693 -4.165 -8.823 1.00 1.11 H new ATOM 0 HB2 ASP A 22 -6.358 -2.711 -9.923 1.00 1.51 H new ATOM 0 HB3 ASP A 22 -6.950 -4.341 -9.669 1.00 1.51 H new ATOM 342 N LYS A 23 -4.303 -2.474 -6.427 1.00 0.74 N ATOM 343 CA LYS A 23 -3.823 -1.281 -5.719 1.00 0.82 C ATOM 344 C LYS A 23 -2.562 -1.563 -4.915 1.00 0.79 C ATOM 345 O LYS A 23 -1.909 -2.597 -5.057 1.00 1.20 O ATOM 346 CB LYS A 23 -4.935 -0.652 -4.848 1.00 1.13 C ATOM 347 CG LYS A 23 -5.511 -1.580 -3.761 1.00 1.75 C ATOM 348 CD LYS A 23 -6.784 -2.321 -4.179 1.00 2.62 C ATOM 349 CE LYS A 23 -7.969 -1.356 -4.289 1.00 2.45 C ATOM 350 NZ LYS A 23 -9.128 -2.006 -4.925 1.00 2.97 N ATOM 0 H LYS A 23 -4.145 -3.345 -5.919 1.00 0.74 H new ATOM 0 HA LYS A 23 -3.552 -0.546 -6.477 1.00 0.82 H new ATOM 0 HB2 LYS A 23 -4.538 0.243 -4.368 1.00 1.13 H new ATOM 0 HB3 LYS A 23 -5.748 -0.331 -5.499 1.00 1.13 H new ATOM 0 HG2 LYS A 23 -4.752 -2.312 -3.484 1.00 1.75 H new ATOM 0 HG3 LYS A 23 -5.724 -0.989 -2.870 1.00 1.75 H new ATOM 0 HD2 LYS A 23 -6.623 -2.816 -5.137 1.00 2.62 H new ATOM 0 HD3 LYS A 23 -7.011 -3.100 -3.452 1.00 2.62 H new ATOM 0 HE2 LYS A 23 -8.247 -1.002 -3.296 1.00 2.45 H new ATOM 0 HE3 LYS A 23 -7.676 -0.481 -4.869 1.00 2.45 H new ATOM 0 HZ1 LYS A 23 -9.955 -1.378 -4.865 1.00 2.97 H new ATOM 0 HZ2 LYS A 23 -8.913 -2.200 -5.924 1.00 2.97 H new ATOM 0 HZ3 LYS A 23 -9.336 -2.900 -4.436 1.00 2.97 H new ATOM 364 N PHE A 24 -2.243 -0.607 -4.058 1.00 0.70 N ATOM 365 CA PHE A 24 -1.103 -0.598 -3.163 1.00 0.74 C ATOM 366 C PHE A 24 -1.631 -0.384 -1.752 1.00 0.58 C ATOM 367 O PHE A 24 -2.610 0.341 -1.559 1.00 0.77 O ATOM 368 CB PHE A 24 -0.149 0.534 -3.557 1.00 1.16 C ATOM 369 CG PHE A 24 0.235 0.559 -5.024 1.00 1.41 C ATOM 370 CD1 PHE A 24 -0.584 1.229 -5.956 1.00 2.49 C ATOM 371 CD2 PHE A 24 1.440 -0.025 -5.451 1.00 2.36 C ATOM 372 CE1 PHE A 24 -0.190 1.341 -7.299 1.00 2.85 C ATOM 373 CE2 PHE A 24 1.842 0.100 -6.791 1.00 3.08 C ATOM 374 CZ PHE A 24 1.035 0.792 -7.711 1.00 2.79 C ATOM 0 H PHE A 24 -2.811 0.235 -3.965 1.00 0.70 H new ATOM 0 HA PHE A 24 -0.553 -1.538 -3.220 1.00 0.74 H new ATOM 0 HB2 PHE A 24 -0.612 1.487 -3.301 1.00 1.16 H new ATOM 0 HB3 PHE A 24 0.759 0.450 -2.959 1.00 1.16 H new ATOM 0 HD1 PHE A 24 -1.521 1.659 -5.635 1.00 2.49 H new ATOM 0 HD2 PHE A 24 2.056 -0.569 -4.750 1.00 2.36 H new ATOM 0 HE1 PHE A 24 -0.825 1.847 -8.011 1.00 2.85 H new ATOM 0 HE2 PHE A 24 2.775 -0.337 -7.116 1.00 3.08 H new ATOM 0 HZ PHE A 24 1.358 0.901 -8.736 1.00 2.79 H new ATOM 384 N TRP A 25 -1.000 -1.023 -0.773 1.00 0.45 N ATOM 385 CA TRP A 25 -1.215 -0.766 0.643 1.00 0.36 C ATOM 386 C TRP A 25 0.159 -0.739 1.310 1.00 0.37 C ATOM 387 O TRP A 25 1.180 -0.923 0.642 1.00 0.63 O ATOM 388 CB TRP A 25 -2.105 -1.855 1.264 1.00 0.31 C ATOM 389 CG TRP A 25 -3.306 -2.282 0.482 1.00 0.39 C ATOM 390 CD1 TRP A 25 -3.310 -3.111 -0.586 1.00 0.43 C ATOM 391 CD2 TRP A 25 -4.692 -1.915 0.704 1.00 0.66 C ATOM 392 NE1 TRP A 25 -4.607 -3.260 -1.028 1.00 0.59 N ATOM 393 CE2 TRP A 25 -5.503 -2.532 -0.283 1.00 0.74 C ATOM 394 CE3 TRP A 25 -5.344 -1.127 1.662 1.00 0.95 C ATOM 395 CZ2 TRP A 25 -6.894 -2.350 -0.332 1.00 1.03 C ATOM 396 CZ3 TRP A 25 -6.736 -0.926 1.632 1.00 1.26 C ATOM 397 CH2 TRP A 25 -7.510 -1.526 0.626 1.00 1.28 C ATOM 0 H TRP A 25 -0.308 -1.752 -0.948 1.00 0.45 H new ATOM 0 HA TRP A 25 -1.728 0.185 0.788 1.00 0.36 H new ATOM 0 HB2 TRP A 25 -1.487 -2.735 1.443 1.00 0.31 H new ATOM 0 HB3 TRP A 25 -2.444 -1.500 2.237 1.00 0.31 H new ATOM 0 HD1 TRP A 25 -2.440 -3.580 -1.021 1.00 0.43 H new ATOM 0 HE1 TRP A 25 -4.872 -3.846 -1.820 1.00 0.59 H new ATOM 0 HE3 TRP A 25 -4.762 -0.662 2.444 1.00 0.95 H new ATOM 0 HZ2 TRP A 25 -7.483 -2.836 -1.095 1.00 1.03 H new ATOM 0 HZ3 TRP A 25 -7.209 -0.310 2.383 1.00 1.26 H new ATOM 0 HH2 TRP A 25 -8.576 -1.355 0.588 1.00 1.28 H new ATOM 408 N HIS A 26 0.168 -0.619 2.635 1.00 0.36 N ATOM 409 CA HIS A 26 1.286 -1.002 3.490 1.00 0.35 C ATOM 410 C HIS A 26 0.926 -2.275 4.262 1.00 0.34 C ATOM 411 O HIS A 26 -0.215 -2.733 4.220 1.00 0.36 O ATOM 412 CB HIS A 26 1.610 0.114 4.489 1.00 0.41 C ATOM 413 CG HIS A 26 1.969 1.423 3.860 1.00 0.46 C ATOM 414 ND1 HIS A 26 1.152 2.545 3.823 1.00 0.41 N ATOM 415 CD2 HIS A 26 3.187 1.728 3.321 1.00 0.55 C ATOM 416 CE1 HIS A 26 1.894 3.516 3.286 1.00 0.44 C ATOM 417 NE2 HIS A 26 3.122 3.061 2.982 1.00 0.52 N ATOM 0 H HIS A 26 -0.624 -0.243 3.157 1.00 0.36 H new ATOM 0 HA HIS A 26 2.158 -1.178 2.861 1.00 0.35 H new ATOM 0 HB2 HIS A 26 0.749 0.262 5.141 1.00 0.41 H new ATOM 0 HB3 HIS A 26 2.437 -0.210 5.121 1.00 0.41 H new ATOM 0 HD1 HIS A 26 0.185 2.613 4.140 1.00 0.41 H new ATOM 0 HD2 HIS A 26 4.027 1.062 3.188 1.00 0.55 H new ATOM 0 HE1 HIS A 26 1.555 4.528 3.119 1.00 0.44 H new ATOM 425 N LYS A 27 1.874 -2.798 5.042 1.00 0.41 N ATOM 426 CA LYS A 27 1.739 -3.970 5.904 1.00 0.49 C ATOM 427 C LYS A 27 0.522 -3.873 6.829 1.00 0.54 C ATOM 428 O LYS A 27 -0.390 -4.700 6.748 1.00 0.66 O ATOM 429 CB LYS A 27 3.067 -4.124 6.663 1.00 0.61 C ATOM 430 CG LYS A 27 3.168 -5.379 7.534 1.00 1.33 C ATOM 431 CD LYS A 27 4.621 -5.820 7.789 1.00 1.97 C ATOM 432 CE LYS A 27 5.415 -5.065 8.869 1.00 3.36 C ATOM 433 NZ LYS A 27 5.718 -3.657 8.545 1.00 4.53 N ATOM 0 H LYS A 27 2.808 -2.391 5.091 1.00 0.41 H new ATOM 0 HA LYS A 27 1.550 -4.865 5.311 1.00 0.49 H new ATOM 0 HB2 LYS A 27 3.883 -4.134 5.940 1.00 0.61 H new ATOM 0 HB3 LYS A 27 3.212 -3.248 7.295 1.00 0.61 H new ATOM 0 HG2 LYS A 27 2.678 -5.192 8.490 1.00 1.33 H new ATOM 0 HG3 LYS A 27 2.626 -6.193 7.052 1.00 1.33 H new ATOM 0 HD2 LYS A 27 4.609 -6.876 8.057 1.00 1.97 H new ATOM 0 HD3 LYS A 27 5.168 -5.736 6.850 1.00 1.97 H new ATOM 0 HE2 LYS A 27 4.852 -5.095 9.802 1.00 3.36 H new ATOM 0 HE3 LYS A 27 6.353 -5.592 9.046 1.00 3.36 H new ATOM 0 HZ1 LYS A 27 6.696 -3.440 8.823 1.00 4.53 H new ATOM 0 HZ2 LYS A 27 5.607 -3.504 7.522 1.00 4.53 H new ATOM 0 HZ3 LYS A 27 5.065 -3.034 9.061 1.00 4.53 H new ATOM 447 N ALA A 28 0.498 -2.859 7.694 1.00 0.60 N ATOM 448 CA ALA A 28 -0.603 -2.630 8.634 1.00 0.76 C ATOM 449 C ALA A 28 -1.877 -2.105 7.946 1.00 0.58 C ATOM 450 O ALA A 28 -2.946 -2.081 8.562 1.00 0.64 O ATOM 451 CB ALA A 28 -0.152 -1.654 9.727 1.00 1.04 C ATOM 0 H ALA A 28 1.246 -2.169 7.764 1.00 0.60 H new ATOM 0 HA ALA A 28 -0.859 -3.594 9.074 1.00 0.76 H new ATOM 0 HB1 ALA A 28 -0.972 -1.485 10.425 1.00 1.04 H new ATOM 0 HB2 ALA A 28 0.699 -2.075 10.262 1.00 1.04 H new ATOM 0 HB3 ALA A 28 0.138 -0.707 9.272 1.00 1.04 H new ATOM 457 N CYS A 29 -1.784 -1.672 6.687 1.00 0.46 N ATOM 458 CA CYS A 29 -2.872 -1.067 5.933 1.00 0.40 C ATOM 459 C CYS A 29 -3.641 -2.089 5.083 1.00 0.47 C ATOM 460 O CYS A 29 -4.836 -1.914 4.859 1.00 0.73 O ATOM 461 CB CYS A 29 -2.252 0.023 5.060 1.00 0.41 C ATOM 462 SG CYS A 29 -1.842 1.445 6.116 1.00 0.39 S ATOM 0 H CYS A 29 -0.919 -1.737 6.151 1.00 0.46 H new ATOM 0 HA CYS A 29 -3.610 -0.651 6.619 1.00 0.40 H new ATOM 0 HB2 CYS A 29 -1.356 -0.352 4.565 1.00 0.41 H new ATOM 0 HB3 CYS A 29 -2.948 0.322 4.276 1.00 0.41 H new ATOM 0 HG CYS A 29 -1.677 2.501 5.377 1.00 0.39 H new ATOM 467 N PHE A 30 -2.997 -3.168 4.637 1.00 0.55 N ATOM 468 CA PHE A 30 -3.692 -4.274 3.992 1.00 0.62 C ATOM 469 C PHE A 30 -4.682 -4.871 4.989 1.00 1.33 C ATOM 470 O PHE A 30 -4.288 -5.197 6.112 1.00 2.79 O ATOM 471 CB PHE A 30 -2.683 -5.316 3.504 1.00 1.07 C ATOM 472 CG PHE A 30 -3.293 -6.474 2.731 1.00 1.12 C ATOM 473 CD1 PHE A 30 -3.792 -7.599 3.416 1.00 2.29 C ATOM 474 CD2 PHE A 30 -3.343 -6.445 1.324 1.00 2.28 C ATOM 475 CE1 PHE A 30 -4.334 -8.682 2.700 1.00 2.44 C ATOM 476 CE2 PHE A 30 -3.866 -7.539 0.611 1.00 2.27 C ATOM 477 CZ PHE A 30 -4.364 -8.658 1.296 1.00 1.39 C ATOM 478 OXT PHE A 30 -5.865 -5.001 4.605 1.00 1.19 O ATOM 0 H PHE A 30 -1.988 -3.296 4.713 1.00 0.55 H new ATOM 0 HA PHE A 30 -4.241 -3.922 3.118 1.00 0.62 H new ATOM 0 HB2 PHE A 30 -1.947 -4.821 2.870 1.00 1.07 H new ATOM 0 HB3 PHE A 30 -2.146 -5.714 4.365 1.00 1.07 H new ATOM 0 HD1 PHE A 30 -3.758 -7.630 4.495 1.00 2.29 H new ATOM 0 HD2 PHE A 30 -2.978 -5.580 0.790 1.00 2.28 H new ATOM 0 HE1 PHE A 30 -4.729 -9.535 3.232 1.00 2.44 H new ATOM 0 HE2 PHE A 30 -3.884 -7.518 -0.469 1.00 2.27 H new ATOM 0 HZ PHE A 30 -4.768 -9.496 0.747 1.00 1.39 H new