USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=9 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 157:sc= 0.116 USER MOD Set 1.2: A 8 CYS SG : rot -78:sc= 0.732 USER MOD Set 1.3: A 26 HIS : no HD1:sc= -1.52 K(o=-0.5,f=-5.5!) USER MOD Set 1.4: A 29 CYS SG : rot -70:sc= 0.166 USER MOD Single : A 2 ASN : amide:sc=-0.00719 X(o=-0.0072,f=-0.2) USER MOD Single : A 4 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 10 LYS NZ :NH3+ -155:sc= -0.522 (180deg=-1.45!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 THR OG1 : rot 180:sc= 0.0403 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 ASN : amide:sc= -0.883 K(o=-0.88,f=-3.6!) USER MOD Single : A 20 CYS SG : rot 180:sc= -0.038 USER MOD Single : A 23 LYS NZ :NH3+ -141:sc= 0.979 (180deg=-0.277!) USER MOD Single : A 27 LYS NZ :NH3+ -164:sc= -0.0193 (180deg=-0.215) USER MOD ----------------------------------------------------------------- ATOM 24 N ASN A 2 5.426 7.386 -6.734 1.00 1.32 N ATOM 25 CA ASN A 2 5.209 6.316 -5.768 1.00 1.06 C ATOM 26 C ASN A 2 3.762 6.492 -5.317 1.00 0.91 C ATOM 27 O ASN A 2 3.379 7.624 -4.995 1.00 1.20 O ATOM 28 CB ASN A 2 6.121 6.439 -4.537 1.00 1.13 C ATOM 29 CG ASN A 2 7.521 5.914 -4.791 1.00 1.42 C ATOM 30 OD1 ASN A 2 7.681 4.786 -5.244 1.00 1.57 O ATOM 31 ND2 ASN A 2 8.556 6.694 -4.536 1.00 1.77 N ATOM 0 HA ASN A 2 5.424 5.348 -6.220 1.00 1.06 H new ATOM 0 HB2 ASN A 2 6.179 7.485 -4.236 1.00 1.13 H new ATOM 0 HB3 ASN A 2 5.677 5.892 -3.705 1.00 1.13 H new ATOM 0 HD21 ASN A 2 9.503 6.360 -4.716 1.00 1.77 H new ATOM 0 HD22 ASN A 2 8.408 7.630 -4.159 1.00 1.77 H new ATOM 38 N PRO A 3 2.944 5.430 -5.355 1.00 0.74 N ATOM 39 CA PRO A 3 1.516 5.534 -5.111 1.00 0.81 C ATOM 40 C PRO A 3 1.254 5.854 -3.641 1.00 0.69 C ATOM 41 O PRO A 3 2.154 5.764 -2.802 1.00 0.64 O ATOM 42 CB PRO A 3 0.937 4.178 -5.530 1.00 1.08 C ATOM 43 CG PRO A 3 2.089 3.206 -5.309 1.00 1.10 C ATOM 44 CD PRO A 3 3.325 4.049 -5.603 1.00 0.88 C ATOM 0 HA PRO A 3 1.047 6.341 -5.674 1.00 0.81 H new ATOM 0 HB2 PRO A 3 0.068 3.911 -4.929 1.00 1.08 H new ATOM 0 HB3 PRO A 3 0.614 4.185 -6.571 1.00 1.08 H new ATOM 0 HG2 PRO A 3 2.099 2.820 -4.290 1.00 1.10 H new ATOM 0 HG3 PRO A 3 2.022 2.346 -5.975 1.00 1.10 H new ATOM 0 HD2 PRO A 3 4.158 3.754 -4.964 1.00 0.88 H new ATOM 0 HD3 PRO A 3 3.651 3.915 -6.634 1.00 0.88 H new ATOM 52 N ASN A 4 0.007 6.188 -3.318 1.00 0.78 N ATOM 53 CA ASN A 4 -0.438 6.361 -1.944 1.00 0.66 C ATOM 54 C ASN A 4 -1.273 5.149 -1.553 1.00 0.55 C ATOM 55 O ASN A 4 -2.021 4.606 -2.370 1.00 0.67 O ATOM 56 CB ASN A 4 -1.220 7.669 -1.782 1.00 0.83 C ATOM 57 CG ASN A 4 -0.280 8.864 -1.806 1.00 0.99 C ATOM 58 OD1 ASN A 4 0.307 9.229 -0.792 1.00 1.55 O ATOM 59 ND2 ASN A 4 -0.102 9.508 -2.946 1.00 1.33 N ATOM 0 H ASN A 4 -0.726 6.347 -4.010 1.00 0.78 H new ATOM 0 HA ASN A 4 0.422 6.431 -1.279 1.00 0.66 H new ATOM 0 HB2 ASN A 4 -1.954 7.761 -2.583 1.00 0.83 H new ATOM 0 HB3 ASN A 4 -1.773 7.654 -0.843 1.00 0.83 H new ATOM 0 HD21 ASN A 4 0.525 10.311 -2.985 1.00 1.33 H new ATOM 0 HD22 ASN A 4 -0.592 9.202 -3.787 1.00 1.33 H new ATOM 66 N CYS A 5 -1.134 4.733 -0.299 1.00 0.40 N ATOM 67 CA CYS A 5 -1.864 3.660 0.341 1.00 0.36 C ATOM 68 C CYS A 5 -3.347 3.982 0.279 1.00 0.43 C ATOM 69 O CYS A 5 -3.769 5.080 0.650 1.00 0.51 O ATOM 70 CB CYS A 5 -1.326 3.581 1.768 1.00 0.38 C ATOM 71 SG CYS A 5 -2.206 2.458 2.890 1.00 0.37 S ATOM 0 H CYS A 5 -0.463 5.169 0.333 1.00 0.40 H new ATOM 0 HA CYS A 5 -1.736 2.692 -0.143 1.00 0.36 H new ATOM 0 HB2 CYS A 5 -0.281 3.274 1.725 1.00 0.38 H new ATOM 0 HB3 CYS A 5 -1.346 4.582 2.199 1.00 0.38 H new ATOM 0 HG CYS A 5 -1.414 2.102 3.857 1.00 0.37 H new ATOM 76 N ALA A 6 -4.138 3.010 -0.166 1.00 0.59 N ATOM 77 CA ALA A 6 -5.581 3.145 -0.272 1.00 0.77 C ATOM 78 C ALA A 6 -6.255 3.360 1.089 1.00 0.67 C ATOM 79 O ALA A 6 -7.386 3.855 1.125 1.00 0.91 O ATOM 80 CB ALA A 6 -6.140 1.883 -0.935 1.00 1.17 C ATOM 0 H ALA A 6 -3.789 2.100 -0.465 1.00 0.59 H new ATOM 0 HA ALA A 6 -5.796 4.029 -0.872 1.00 0.77 H new ATOM 0 HB1 ALA A 6 -7.223 1.967 -1.023 1.00 1.17 H new ATOM 0 HB2 ALA A 6 -5.703 1.769 -1.927 1.00 1.17 H new ATOM 0 HB3 ALA A 6 -5.892 1.013 -0.328 1.00 1.17 H new ATOM 86 N ARG A 7 -5.613 2.985 2.205 1.00 0.52 N ATOM 87 CA ARG A 7 -6.316 2.771 3.474 1.00 0.47 C ATOM 88 C ARG A 7 -5.748 3.594 4.622 1.00 0.88 C ATOM 89 O ARG A 7 -6.479 3.786 5.596 1.00 1.59 O ATOM 90 CB ARG A 7 -6.356 1.264 3.768 1.00 0.82 C ATOM 91 CG ARG A 7 -7.625 0.728 4.445 1.00 1.42 C ATOM 92 CD ARG A 7 -7.511 0.673 5.973 1.00 1.67 C ATOM 93 NE ARG A 7 -8.641 -0.059 6.564 1.00 2.70 N ATOM 94 CZ ARG A 7 -8.783 -1.387 6.646 1.00 3.91 C ATOM 95 NH1 ARG A 7 -7.856 -2.215 6.173 1.00 4.70 N ATOM 96 NH2 ARG A 7 -9.882 -1.875 7.206 1.00 4.98 N ATOM 0 H ARG A 7 -4.607 2.824 2.252 1.00 0.52 H new ATOM 0 HA ARG A 7 -7.338 3.136 3.375 1.00 0.47 H new ATOM 0 HB2 ARG A 7 -6.220 0.730 2.827 1.00 0.82 H new ATOM 0 HB3 ARG A 7 -5.503 1.018 4.400 1.00 0.82 H new ATOM 0 HG2 ARG A 7 -8.470 1.359 4.172 1.00 1.42 H new ATOM 0 HG3 ARG A 7 -7.838 -0.271 4.066 1.00 1.42 H new ATOM 0 HD2 ARG A 7 -6.575 0.190 6.253 1.00 1.67 H new ATOM 0 HD3 ARG A 7 -7.480 1.686 6.375 1.00 1.67 H new ATOM 0 HE ARG A 7 -9.397 0.505 6.953 1.00 2.70 H new ATOM 0 HH11 ARG A 7 -7.014 -1.841 5.736 1.00 4.70 H new ATOM 0 HH12 ARG A 7 -7.987 -3.224 6.247 1.00 4.70 H new ATOM 0 HH21 ARG A 7 -10.597 -1.241 7.563 1.00 4.98 H new ATOM 0 HH22 ARG A 7 -10.012 -2.884 7.280 1.00 4.98 H new ATOM 110 N CYS A 8 -4.532 4.145 4.515 1.00 0.52 N ATOM 111 CA CYS A 8 -4.095 5.203 5.416 1.00 0.54 C ATOM 112 C CYS A 8 -4.124 6.531 4.656 1.00 0.58 C ATOM 113 O CYS A 8 -4.922 7.418 4.967 1.00 1.01 O ATOM 114 CB CYS A 8 -2.736 4.861 6.043 1.00 0.47 C ATOM 115 SG CYS A 8 -1.333 4.952 4.899 1.00 0.44 S ATOM 0 H CYS A 8 -3.841 3.873 3.815 1.00 0.52 H new ATOM 0 HA CYS A 8 -4.774 5.300 6.263 1.00 0.54 H new ATOM 0 HB2 CYS A 8 -2.554 5.540 6.876 1.00 0.47 H new ATOM 0 HB3 CYS A 8 -2.785 3.854 6.458 1.00 0.47 H new ATOM 0 HG CYS A 8 -1.317 3.892 4.147 1.00 0.44 H new ATOM 120 N GLY A 9 -3.431 6.581 3.523 1.00 0.64 N ATOM 121 CA GLY A 9 -3.293 7.737 2.657 1.00 0.68 C ATOM 122 C GLY A 9 -1.844 8.116 2.371 1.00 0.56 C ATOM 123 O GLY A 9 -1.631 9.054 1.603 1.00 0.73 O ATOM 0 H GLY A 9 -2.925 5.769 3.169 1.00 0.64 H new ATOM 0 HA2 GLY A 9 -3.800 7.536 1.713 1.00 0.68 H new ATOM 0 HA3 GLY A 9 -3.798 8.587 3.116 1.00 0.68 H new ATOM 127 N LYS A 10 -0.850 7.423 2.935 1.00 0.43 N ATOM 128 CA LYS A 10 0.547 7.831 2.850 1.00 0.42 C ATOM 129 C LYS A 10 1.244 7.161 1.673 1.00 0.39 C ATOM 130 O LYS A 10 0.817 6.103 1.217 1.00 0.40 O ATOM 131 CB LYS A 10 1.263 7.420 4.135 1.00 0.53 C ATOM 132 CG LYS A 10 0.663 8.141 5.344 1.00 0.67 C ATOM 133 CD LYS A 10 1.516 8.008 6.608 1.00 1.11 C ATOM 134 CE LYS A 10 2.742 8.931 6.722 1.00 2.31 C ATOM 135 NZ LYS A 10 3.830 8.650 5.757 1.00 3.85 N ATOM 0 H LYS A 10 -0.996 6.563 3.463 1.00 0.43 H new ATOM 0 HA LYS A 10 0.582 8.912 2.711 1.00 0.42 H new ATOM 0 HB2 LYS A 10 1.183 6.342 4.272 1.00 0.53 H new ATOM 0 HB3 LYS A 10 2.325 7.654 4.056 1.00 0.53 H new ATOM 0 HG2 LYS A 10 0.541 9.197 5.105 1.00 0.67 H new ATOM 0 HG3 LYS A 10 -0.332 7.741 5.541 1.00 0.67 H new ATOM 0 HD2 LYS A 10 0.874 8.188 7.471 1.00 1.11 H new ATOM 0 HD3 LYS A 10 1.861 6.976 6.677 1.00 1.11 H new ATOM 0 HE2 LYS A 10 2.415 9.962 6.588 1.00 2.31 H new ATOM 0 HE3 LYS A 10 3.144 8.853 7.732 1.00 2.31 H new ATOM 0 HZ1 LYS A 10 4.734 8.989 6.144 1.00 3.85 H new ATOM 0 HZ2 LYS A 10 3.888 7.625 5.588 1.00 3.85 H new ATOM 0 HZ3 LYS A 10 3.633 9.138 4.860 1.00 3.85 H new ATOM 149 N ILE A 11 2.337 7.767 1.209 1.00 0.43 N ATOM 150 CA ILE A 11 3.150 7.263 0.109 1.00 0.47 C ATOM 151 C ILE A 11 3.644 5.832 0.389 1.00 0.48 C ATOM 152 O ILE A 11 3.910 5.476 1.544 1.00 0.50 O ATOM 153 CB ILE A 11 4.270 8.286 -0.184 1.00 0.59 C ATOM 154 CG1 ILE A 11 4.743 8.196 -1.646 1.00 0.82 C ATOM 155 CG2 ILE A 11 5.448 8.137 0.790 1.00 0.75 C ATOM 156 CD1 ILE A 11 5.648 9.373 -2.032 1.00 1.35 C ATOM 0 H ILE A 11 2.687 8.642 1.599 1.00 0.43 H new ATOM 0 HA ILE A 11 2.556 7.168 -0.800 1.00 0.47 H new ATOM 0 HB ILE A 11 3.846 9.278 -0.031 1.00 0.59 H new ATOM 0 HG12 ILE A 11 5.282 7.260 -1.795 1.00 0.82 H new ATOM 0 HG13 ILE A 11 3.876 8.174 -2.307 1.00 0.82 H new ATOM 0 HG21 ILE A 11 6.214 8.874 0.550 1.00 0.75 H new ATOM 0 HG22 ILE A 11 5.099 8.295 1.810 1.00 0.75 H new ATOM 0 HG23 ILE A 11 5.869 7.135 0.702 1.00 0.75 H new ATOM 0 HD11 ILE A 11 5.958 9.268 -3.072 1.00 1.35 H new ATOM 0 HD12 ILE A 11 5.101 10.308 -1.909 1.00 1.35 H new ATOM 0 HD13 ILE A 11 6.529 9.381 -1.390 1.00 1.35 H new ATOM 168 N VAL A 12 3.803 5.027 -0.659 1.00 0.51 N ATOM 169 CA VAL A 12 4.233 3.631 -0.628 1.00 0.56 C ATOM 170 C VAL A 12 5.697 3.561 -1.091 1.00 0.61 C ATOM 171 O VAL A 12 6.243 4.527 -1.626 1.00 1.41 O ATOM 172 CB VAL A 12 3.236 2.802 -1.475 1.00 0.78 C ATOM 173 CG1 VAL A 12 3.553 1.301 -1.558 1.00 0.95 C ATOM 174 CG2 VAL A 12 1.803 2.930 -0.919 1.00 0.86 C ATOM 0 H VAL A 12 3.624 5.351 -1.609 1.00 0.51 H new ATOM 0 HA VAL A 12 4.216 3.200 0.373 1.00 0.56 H new ATOM 0 HB VAL A 12 3.329 3.223 -2.476 1.00 0.78 H new ATOM 0 HG11 VAL A 12 2.801 0.804 -2.171 1.00 0.95 H new ATOM 0 HG12 VAL A 12 4.537 1.161 -2.006 1.00 0.95 H new ATOM 0 HG13 VAL A 12 3.546 0.872 -0.556 1.00 0.95 H new ATOM 0 HG21 VAL A 12 1.121 2.339 -1.531 1.00 0.86 H new ATOM 0 HG22 VAL A 12 1.777 2.566 0.108 1.00 0.86 H new ATOM 0 HG23 VAL A 12 1.496 3.976 -0.941 1.00 0.86 H new ATOM 184 N TYR A 13 6.350 2.425 -0.841 1.00 0.65 N ATOM 185 CA TYR A 13 7.768 2.184 -1.072 1.00 0.59 C ATOM 186 C TYR A 13 7.935 0.757 -1.597 1.00 0.62 C ATOM 187 O TYR A 13 7.088 -0.084 -1.287 1.00 0.71 O ATOM 188 CB TYR A 13 8.515 2.339 0.262 1.00 0.74 C ATOM 189 CG TYR A 13 8.639 3.772 0.735 1.00 0.86 C ATOM 190 CD1 TYR A 13 7.622 4.367 1.504 1.00 2.13 C ATOM 191 CD2 TYR A 13 9.790 4.510 0.412 1.00 2.28 C ATOM 192 CE1 TYR A 13 7.748 5.699 1.930 1.00 2.21 C ATOM 193 CE2 TYR A 13 9.926 5.842 0.835 1.00 2.45 C ATOM 194 CZ TYR A 13 8.896 6.445 1.590 1.00 1.35 C ATOM 195 OH TYR A 13 9.026 7.722 2.030 1.00 1.66 O ATOM 0 H TYR A 13 5.877 1.609 -0.452 1.00 0.65 H new ATOM 0 HA TYR A 13 8.169 2.892 -1.797 1.00 0.59 H new ATOM 0 HB2 TYR A 13 7.998 1.758 1.026 1.00 0.74 H new ATOM 0 HB3 TYR A 13 9.513 1.913 0.159 1.00 0.74 H new ATOM 0 HD1 TYR A 13 6.743 3.798 1.767 1.00 2.13 H new ATOM 0 HD2 TYR A 13 10.577 4.049 -0.167 1.00 2.28 H new ATOM 0 HE1 TYR A 13 6.965 6.153 2.519 1.00 2.21 H new ATOM 0 HE2 TYR A 13 10.814 6.403 0.584 1.00 2.45 H new ATOM 0 HH TYR A 13 9.874 8.094 1.709 1.00 1.66 H new ATOM 205 N PRO A 14 9.046 0.431 -2.286 1.00 0.72 N ATOM 206 CA PRO A 14 9.277 -0.909 -2.810 1.00 0.84 C ATOM 207 C PRO A 14 9.309 -1.968 -1.710 1.00 0.84 C ATOM 208 O PRO A 14 8.874 -3.093 -1.941 1.00 1.65 O ATOM 209 CB PRO A 14 10.588 -0.843 -3.595 1.00 1.28 C ATOM 210 CG PRO A 14 11.287 0.407 -3.061 1.00 1.29 C ATOM 211 CD PRO A 14 10.123 1.321 -2.689 1.00 0.93 C ATOM 0 HA PRO A 14 8.455 -1.216 -3.457 1.00 0.84 H new ATOM 0 HB2 PRO A 14 11.193 -1.736 -3.435 1.00 1.28 H new ATOM 0 HB3 PRO A 14 10.406 -0.769 -4.667 1.00 1.28 H new ATOM 0 HG2 PRO A 14 11.914 0.181 -2.198 1.00 1.29 H new ATOM 0 HG3 PRO A 14 11.932 0.861 -3.813 1.00 1.29 H new ATOM 0 HD2 PRO A 14 10.398 1.997 -1.879 1.00 0.93 H new ATOM 0 HD3 PRO A 14 9.825 1.941 -3.534 1.00 0.93 H new ATOM 219 N THR A 15 9.763 -1.612 -0.508 1.00 0.80 N ATOM 220 CA THR A 15 9.797 -2.480 0.663 1.00 0.88 C ATOM 221 C THR A 15 8.391 -2.931 1.100 1.00 0.83 C ATOM 222 O THR A 15 8.267 -3.872 1.889 1.00 1.21 O ATOM 223 CB THR A 15 10.511 -1.708 1.792 1.00 1.13 C ATOM 224 OG1 THR A 15 11.631 -0.998 1.280 1.00 1.53 O ATOM 225 CG2 THR A 15 11.004 -2.622 2.915 1.00 2.35 C ATOM 0 H THR A 15 10.129 -0.679 -0.319 1.00 0.80 H new ATOM 0 HA THR A 15 10.337 -3.395 0.421 1.00 0.88 H new ATOM 0 HB THR A 15 9.769 -1.022 2.202 1.00 1.13 H new ATOM 0 HG1 THR A 15 12.071 -0.513 2.009 1.00 1.53 H new ATOM 0 HG21 THR A 15 11.498 -2.024 3.681 1.00 2.35 H new ATOM 0 HG22 THR A 15 10.156 -3.147 3.355 1.00 2.35 H new ATOM 0 HG23 THR A 15 11.710 -3.348 2.510 1.00 2.35 H new ATOM 233 N GLU A 16 7.331 -2.280 0.616 1.00 0.78 N ATOM 234 CA GLU A 16 5.975 -2.473 1.081 1.00 1.04 C ATOM 235 C GLU A 16 4.997 -2.350 -0.098 1.00 1.24 C ATOM 236 O GLU A 16 3.959 -1.701 0.024 1.00 2.06 O ATOM 237 CB GLU A 16 5.719 -1.442 2.198 1.00 1.05 C ATOM 238 CG GLU A 16 4.629 -1.884 3.167 1.00 1.64 C ATOM 239 CD GLU A 16 5.160 -2.964 4.105 1.00 2.92 C ATOM 240 OE1 GLU A 16 5.114 -4.164 3.757 1.00 4.56 O ATOM 241 OE2 GLU A 16 5.603 -2.623 5.221 1.00 3.07 O ATOM 0 H GLU A 16 7.405 -1.588 -0.130 1.00 0.78 H new ATOM 0 HA GLU A 16 5.822 -3.471 1.493 1.00 1.04 H new ATOM 0 HB2 GLU A 16 6.644 -1.273 2.750 1.00 1.05 H new ATOM 0 HB3 GLU A 16 5.437 -0.489 1.750 1.00 1.05 H new ATOM 0 HG2 GLU A 16 4.280 -1.029 3.746 1.00 1.64 H new ATOM 0 HG3 GLU A 16 3.772 -2.265 2.612 1.00 1.64 H new ATOM 248 N LYS A 17 5.297 -2.979 -1.243 1.00 1.18 N ATOM 249 CA LYS A 17 4.370 -3.127 -2.374 1.00 1.34 C ATOM 250 C LYS A 17 3.275 -4.141 -2.019 1.00 1.16 C ATOM 251 O LYS A 17 3.039 -5.096 -2.756 1.00 1.90 O ATOM 252 CB LYS A 17 5.135 -3.551 -3.647 1.00 1.68 C ATOM 253 CG LYS A 17 5.930 -2.407 -4.282 1.00 1.92 C ATOM 254 CD LYS A 17 6.979 -2.920 -5.285 1.00 2.42 C ATOM 255 CE LYS A 17 6.438 -3.781 -6.441 1.00 3.22 C ATOM 256 NZ LYS A 17 5.507 -3.060 -7.337 1.00 3.37 N ATOM 0 H LYS A 17 6.207 -3.407 -1.412 1.00 1.18 H new ATOM 0 HA LYS A 17 3.896 -2.167 -2.577 1.00 1.34 H new ATOM 0 HB2 LYS A 17 5.817 -4.365 -3.399 1.00 1.68 H new ATOM 0 HB3 LYS A 17 4.425 -3.941 -4.377 1.00 1.68 H new ATOM 0 HG2 LYS A 17 5.245 -1.728 -4.790 1.00 1.92 H new ATOM 0 HG3 LYS A 17 6.427 -1.833 -3.500 1.00 1.92 H new ATOM 0 HD2 LYS A 17 7.498 -2.061 -5.710 1.00 2.42 H new ATOM 0 HD3 LYS A 17 7.721 -3.503 -4.739 1.00 2.42 H new ATOM 0 HE2 LYS A 17 7.277 -4.153 -7.028 1.00 3.22 H new ATOM 0 HE3 LYS A 17 5.928 -4.651 -6.026 1.00 3.22 H new ATOM 0 HZ1 LYS A 17 5.184 -3.700 -8.090 1.00 3.37 H new ATOM 0 HZ2 LYS A 17 4.687 -2.727 -6.790 1.00 3.37 H new ATOM 0 HZ3 LYS A 17 5.995 -2.245 -7.761 1.00 3.37 H new ATOM 270 N VAL A 18 2.593 -3.941 -0.893 1.00 0.63 N ATOM 271 CA VAL A 18 1.444 -4.709 -0.500 1.00 0.68 C ATOM 272 C VAL A 18 0.406 -4.517 -1.593 1.00 1.07 C ATOM 273 O VAL A 18 -0.114 -3.416 -1.772 1.00 1.47 O ATOM 274 CB VAL A 18 0.947 -4.318 0.903 1.00 1.08 C ATOM 275 CG1 VAL A 18 -0.307 -5.102 1.321 1.00 1.37 C ATOM 276 CG2 VAL A 18 2.021 -4.630 1.945 1.00 2.09 C ATOM 0 H VAL A 18 2.842 -3.217 -0.219 1.00 0.63 H new ATOM 0 HA VAL A 18 1.683 -5.768 -0.406 1.00 0.68 H new ATOM 0 HB VAL A 18 0.717 -3.254 0.857 1.00 1.08 H new ATOM 0 HG11 VAL A 18 -0.617 -4.789 2.318 1.00 1.37 H new ATOM 0 HG12 VAL A 18 -1.112 -4.906 0.613 1.00 1.37 H new ATOM 0 HG13 VAL A 18 -0.083 -6.169 1.329 1.00 1.37 H new ATOM 0 HG21 VAL A 18 1.660 -4.350 2.935 1.00 2.09 H new ATOM 0 HG22 VAL A 18 2.245 -5.697 1.929 1.00 2.09 H new ATOM 0 HG23 VAL A 18 2.925 -4.066 1.716 1.00 2.09 H new ATOM 286 N ASN A 19 0.142 -5.595 -2.317 1.00 1.16 N ATOM 287 CA ASN A 19 -0.893 -5.779 -3.310 1.00 1.41 C ATOM 288 C ASN A 19 -1.359 -7.211 -3.090 1.00 0.86 C ATOM 289 O ASN A 19 -0.524 -8.100 -2.913 1.00 1.69 O ATOM 290 CB ASN A 19 -0.305 -5.603 -4.722 1.00 2.46 C ATOM 291 CG ASN A 19 -1.266 -6.058 -5.818 1.00 3.39 C ATOM 292 OD1 ASN A 19 -1.671 -7.214 -5.880 1.00 3.99 O ATOM 293 ND2 ASN A 19 -1.676 -5.186 -6.711 1.00 4.48 N ATOM 0 H ASN A 19 0.703 -6.440 -2.210 1.00 1.16 H new ATOM 0 HA ASN A 19 -1.707 -5.060 -3.222 1.00 1.41 H new ATOM 0 HB2 ASN A 19 -0.052 -4.554 -4.878 1.00 2.46 H new ATOM 0 HB3 ASN A 19 0.623 -6.170 -4.799 1.00 2.46 H new ATOM 0 HD21 ASN A 19 -2.324 -5.474 -7.445 1.00 4.48 H new ATOM 0 HD22 ASN A 19 -1.347 -4.221 -6.671 1.00 4.48 H new ATOM 300 N CYS A 20 -2.666 -7.456 -3.126 1.00 1.00 N ATOM 301 CA CYS A 20 -3.223 -8.795 -3.294 1.00 1.73 C ATOM 302 C CYS A 20 -4.463 -8.713 -4.197 1.00 1.67 C ATOM 303 O CYS A 20 -5.386 -9.514 -4.056 1.00 2.88 O ATOM 304 CB CYS A 20 -3.520 -9.401 -1.915 1.00 3.12 C ATOM 305 SG CYS A 20 -3.688 -11.206 -2.025 1.00 4.93 S ATOM 0 H CYS A 20 -3.373 -6.726 -3.039 1.00 1.00 H new ATOM 0 HA CYS A 20 -2.510 -9.458 -3.784 1.00 1.73 H new ATOM 0 HB2 CYS A 20 -2.718 -9.148 -1.221 1.00 3.12 H new ATOM 0 HB3 CYS A 20 -4.437 -8.970 -1.513 1.00 3.12 H new ATOM 0 HG CYS A 20 -3.937 -11.691 -0.845 1.00 4.93 H new ATOM 311 N LEU A 21 -4.523 -7.695 -5.061 1.00 1.33 N ATOM 312 CA LEU A 21 -5.584 -7.432 -6.019 1.00 1.10 C ATOM 313 C LEU A 21 -4.901 -6.704 -7.177 1.00 1.10 C ATOM 314 O LEU A 21 -4.299 -7.339 -8.041 1.00 1.60 O ATOM 315 CB LEU A 21 -6.733 -6.599 -5.398 1.00 1.36 C ATOM 316 CG LEU A 21 -7.699 -7.330 -4.445 1.00 1.63 C ATOM 317 CD1 LEU A 21 -8.703 -6.317 -3.886 1.00 1.87 C ATOM 318 CD2 LEU A 21 -8.463 -8.473 -5.126 1.00 2.67 C ATOM 0 H LEU A 21 -3.784 -6.994 -5.107 1.00 1.33 H new ATOM 0 HA LEU A 21 -6.064 -8.352 -6.353 1.00 1.10 H new ATOM 0 HB2 LEU A 21 -6.290 -5.765 -4.855 1.00 1.36 H new ATOM 0 HB3 LEU A 21 -7.320 -6.173 -6.212 1.00 1.36 H new ATOM 0 HG LEU A 21 -7.099 -7.775 -3.651 1.00 1.63 H new ATOM 0 HD11 LEU A 21 -9.392 -6.823 -3.210 1.00 1.87 H new ATOM 0 HD12 LEU A 21 -8.169 -5.537 -3.343 1.00 1.87 H new ATOM 0 HD13 LEU A 21 -9.263 -5.869 -4.707 1.00 1.87 H new ATOM 0 HD21 LEU A 21 -9.126 -8.948 -4.404 1.00 2.67 H new ATOM 0 HD22 LEU A 21 -9.052 -8.075 -5.953 1.00 2.67 H new ATOM 0 HD23 LEU A 21 -7.754 -9.209 -5.506 1.00 2.67 H new ATOM 330 N ASP A 22 -4.937 -5.374 -7.169 1.00 0.97 N ATOM 331 CA ASP A 22 -4.538 -4.479 -8.255 1.00 0.99 C ATOM 332 C ASP A 22 -4.048 -3.124 -7.735 1.00 0.85 C ATOM 333 O ASP A 22 -3.809 -2.218 -8.532 1.00 1.12 O ATOM 334 CB ASP A 22 -5.745 -4.225 -9.170 1.00 1.32 C ATOM 335 CG ASP A 22 -6.745 -3.283 -8.502 1.00 2.28 C ATOM 336 OD1 ASP A 22 -7.255 -3.631 -7.415 1.00 3.46 O ATOM 337 OD2 ASP A 22 -7.063 -2.197 -9.028 1.00 2.99 O ATOM 0 H ASP A 22 -5.266 -4.859 -6.353 1.00 0.97 H new ATOM 0 HA ASP A 22 -3.722 -4.963 -8.792 1.00 0.99 H new ATOM 0 HB2 ASP A 22 -5.408 -3.795 -10.113 1.00 1.32 H new ATOM 0 HB3 ASP A 22 -6.232 -5.171 -9.407 1.00 1.32 H new ATOM 342 N LYS A 23 -3.945 -2.942 -6.417 1.00 0.64 N ATOM 343 CA LYS A 23 -3.657 -1.651 -5.804 1.00 0.70 C ATOM 344 C LYS A 23 -2.771 -1.819 -4.594 1.00 0.58 C ATOM 345 O LYS A 23 -2.469 -2.938 -4.176 1.00 0.67 O ATOM 346 CB LYS A 23 -4.946 -0.886 -5.463 1.00 1.15 C ATOM 347 CG LYS A 23 -6.022 -1.740 -4.772 1.00 1.19 C ATOM 348 CD LYS A 23 -7.300 -0.955 -4.461 1.00 1.89 C ATOM 349 CE LYS A 23 -7.973 -0.288 -5.676 1.00 1.85 C ATOM 350 NZ LYS A 23 -8.494 -1.233 -6.689 1.00 2.55 N ATOM 0 H LYS A 23 -4.061 -3.697 -5.741 1.00 0.64 H new ATOM 0 HA LYS A 23 -3.115 -1.048 -6.532 1.00 0.70 H new ATOM 0 HB2 LYS A 23 -4.696 -0.045 -4.817 1.00 1.15 H new ATOM 0 HB3 LYS A 23 -5.362 -0.470 -6.381 1.00 1.15 H new ATOM 0 HG2 LYS A 23 -6.269 -2.589 -5.410 1.00 1.19 H new ATOM 0 HG3 LYS A 23 -5.616 -2.145 -3.845 1.00 1.19 H new ATOM 0 HD2 LYS A 23 -8.017 -1.630 -3.994 1.00 1.89 H new ATOM 0 HD3 LYS A 23 -7.064 -0.184 -3.728 1.00 1.89 H new ATOM 0 HE2 LYS A 23 -8.795 0.335 -5.323 1.00 1.85 H new ATOM 0 HE3 LYS A 23 -7.253 0.376 -6.154 1.00 1.85 H new ATOM 0 HZ1 LYS A 23 -8.316 -0.854 -7.641 1.00 2.55 H new ATOM 0 HZ2 LYS A 23 -8.015 -2.151 -6.587 1.00 2.55 H new ATOM 0 HZ3 LYS A 23 -9.517 -1.359 -6.552 1.00 2.55 H new ATOM 364 N PHE A 24 -2.396 -0.667 -4.056 1.00 0.70 N ATOM 365 CA PHE A 24 -1.295 -0.528 -3.121 1.00 0.83 C ATOM 366 C PHE A 24 -1.798 -0.108 -1.749 1.00 0.78 C ATOM 367 O PHE A 24 -2.692 0.737 -1.626 1.00 0.87 O ATOM 368 CB PHE A 24 -0.275 0.481 -3.656 1.00 1.14 C ATOM 369 CG PHE A 24 0.420 0.023 -4.919 1.00 1.16 C ATOM 370 CD1 PHE A 24 1.404 -0.981 -4.845 1.00 2.21 C ATOM 371 CD2 PHE A 24 0.080 0.581 -6.166 1.00 2.52 C ATOM 372 CE1 PHE A 24 2.053 -1.419 -6.010 1.00 2.87 C ATOM 373 CE2 PHE A 24 0.746 0.157 -7.328 1.00 3.01 C ATOM 374 CZ PHE A 24 1.729 -0.847 -7.252 1.00 2.72 C ATOM 0 H PHE A 24 -2.862 0.216 -4.264 1.00 0.70 H new ATOM 0 HA PHE A 24 -0.806 -1.497 -3.016 1.00 0.83 H new ATOM 0 HB2 PHE A 24 -0.780 1.427 -3.851 1.00 1.14 H new ATOM 0 HB3 PHE A 24 0.474 0.671 -2.887 1.00 1.14 H new ATOM 0 HD1 PHE A 24 1.660 -1.415 -3.890 1.00 2.21 H new ATOM 0 HD2 PHE A 24 -0.692 1.334 -6.229 1.00 2.52 H new ATOM 0 HE1 PHE A 24 2.801 -2.196 -5.952 1.00 2.87 H new ATOM 0 HE2 PHE A 24 0.503 0.602 -8.281 1.00 3.01 H new ATOM 0 HZ PHE A 24 2.234 -1.178 -8.148 1.00 2.72 H new ATOM 384 N TRP A 25 -1.178 -0.700 -0.733 1.00 0.70 N ATOM 385 CA TRP A 25 -1.453 -0.526 0.683 1.00 0.57 C ATOM 386 C TRP A 25 -0.091 -0.399 1.387 1.00 0.65 C ATOM 387 O TRP A 25 0.936 -0.177 0.747 1.00 1.23 O ATOM 388 CB TRP A 25 -2.214 -1.776 1.174 1.00 0.32 C ATOM 389 CG TRP A 25 -3.316 -2.297 0.294 1.00 0.35 C ATOM 390 CD1 TRP A 25 -3.170 -3.235 -0.663 1.00 0.47 C ATOM 391 CD2 TRP A 25 -4.733 -1.994 0.291 1.00 0.58 C ATOM 392 NE1 TRP A 25 -4.351 -3.420 -1.344 1.00 0.63 N ATOM 393 CE2 TRP A 25 -5.354 -2.651 -0.808 1.00 0.66 C ATOM 394 CE3 TRP A 25 -5.556 -1.267 1.156 1.00 0.90 C ATOM 395 CZ2 TRP A 25 -6.713 -2.490 -1.108 1.00 0.89 C ATOM 396 CZ3 TRP A 25 -6.928 -1.096 0.873 1.00 1.15 C ATOM 397 CH2 TRP A 25 -7.491 -1.663 -0.285 1.00 1.09 C ATOM 0 H TRP A 25 -0.417 -1.360 -0.893 1.00 0.70 H new ATOM 0 HA TRP A 25 -2.059 0.356 0.890 1.00 0.57 H new ATOM 0 HB2 TRP A 25 -1.490 -2.577 1.319 1.00 0.32 H new ATOM 0 HB3 TRP A 25 -2.640 -1.550 2.152 1.00 0.32 H new ATOM 0 HD1 TRP A 25 -2.253 -3.768 -0.867 1.00 0.47 H new ATOM 0 HE1 TRP A 25 -4.466 -4.046 -2.141 1.00 0.63 H new ATOM 0 HE3 TRP A 25 -5.137 -0.831 2.051 1.00 0.90 H new ATOM 0 HZ2 TRP A 25 -7.153 -2.993 -1.957 1.00 0.89 H new ATOM 0 HZ3 TRP A 25 -7.549 -0.527 1.549 1.00 1.15 H new ATOM 0 HH2 TRP A 25 -8.521 -1.462 -0.540 1.00 1.09 H new ATOM 408 N HIS A 26 -0.066 -0.603 2.703 1.00 0.45 N ATOM 409 CA HIS A 26 1.129 -0.968 3.457 1.00 0.37 C ATOM 410 C HIS A 26 0.759 -2.193 4.282 1.00 0.37 C ATOM 411 O HIS A 26 -0.406 -2.608 4.292 1.00 0.38 O ATOM 412 CB HIS A 26 1.634 0.142 4.383 1.00 0.45 C ATOM 413 CG HIS A 26 1.962 1.425 3.690 1.00 0.54 C ATOM 414 ND1 HIS A 26 1.119 2.519 3.675 1.00 0.47 N ATOM 415 CD2 HIS A 26 3.136 1.747 3.066 1.00 0.66 C ATOM 416 CE1 HIS A 26 1.792 3.495 3.063 1.00 0.51 C ATOM 417 NE2 HIS A 26 3.005 3.063 2.678 1.00 0.63 N ATOM 0 H HIS A 26 -0.897 -0.517 3.288 1.00 0.45 H new ATOM 0 HA HIS A 26 1.943 -1.157 2.757 1.00 0.37 H new ATOM 0 HB2 HIS A 26 0.877 0.337 5.142 1.00 0.45 H new ATOM 0 HB3 HIS A 26 2.523 -0.213 4.904 1.00 0.45 H new ATOM 0 HD2 HIS A 26 3.989 1.103 2.910 1.00 0.66 H new ATOM 0 HE1 HIS A 26 1.414 4.494 2.900 1.00 0.51 H new ATOM 0 HE2 HIS A 26 3.707 3.614 2.184 1.00 0.63 H new ATOM 425 N LYS A 27 1.727 -2.751 5.013 1.00 0.44 N ATOM 426 CA LYS A 27 1.494 -3.928 5.851 1.00 0.55 C ATOM 427 C LYS A 27 0.336 -3.729 6.829 1.00 0.61 C ATOM 428 O LYS A 27 -0.455 -4.647 7.033 1.00 0.87 O ATOM 429 CB LYS A 27 2.786 -4.281 6.600 1.00 0.66 C ATOM 430 CG LYS A 27 2.994 -5.774 6.867 1.00 1.25 C ATOM 431 CD LYS A 27 3.116 -6.611 5.584 1.00 2.48 C ATOM 432 CE LYS A 27 3.713 -8.000 5.838 1.00 3.47 C ATOM 433 NZ LYS A 27 5.121 -7.952 6.287 1.00 3.64 N ATOM 0 H LYS A 27 2.685 -2.403 5.041 1.00 0.44 H new ATOM 0 HA LYS A 27 1.208 -4.754 5.200 1.00 0.55 H new ATOM 0 HB2 LYS A 27 3.634 -3.909 6.025 1.00 0.66 H new ATOM 0 HB3 LYS A 27 2.791 -3.753 7.554 1.00 0.66 H new ATOM 0 HG2 LYS A 27 3.895 -5.907 7.466 1.00 1.25 H new ATOM 0 HG3 LYS A 27 2.160 -6.150 7.459 1.00 1.25 H new ATOM 0 HD2 LYS A 27 2.130 -6.721 5.132 1.00 2.48 H new ATOM 0 HD3 LYS A 27 3.739 -6.078 4.865 1.00 2.48 H new ATOM 0 HE2 LYS A 27 3.115 -8.514 6.591 1.00 3.47 H new ATOM 0 HE3 LYS A 27 3.649 -8.589 4.923 1.00 3.47 H new ATOM 0 HZ1 LYS A 27 5.551 -8.893 6.183 1.00 3.64 H new ATOM 0 HZ2 LYS A 27 5.647 -7.266 5.709 1.00 3.64 H new ATOM 0 HZ3 LYS A 27 5.157 -7.663 7.285 1.00 3.64 H new ATOM 447 N ALA A 28 0.232 -2.545 7.434 1.00 0.71 N ATOM 448 CA ALA A 28 -0.831 -2.247 8.385 1.00 0.91 C ATOM 449 C ALA A 28 -2.169 -1.909 7.716 1.00 0.63 C ATOM 450 O ALA A 28 -3.175 -1.828 8.422 1.00 0.71 O ATOM 451 CB ALA A 28 -0.394 -1.091 9.284 1.00 1.39 C ATOM 0 H ALA A 28 0.879 -1.772 7.278 1.00 0.71 H new ATOM 0 HA ALA A 28 -0.998 -3.151 8.971 1.00 0.91 H new ATOM 0 HB1 ALA A 28 -1.187 -0.865 9.997 1.00 1.39 H new ATOM 0 HB2 ALA A 28 0.510 -1.372 9.824 1.00 1.39 H new ATOM 0 HB3 ALA A 28 -0.194 -0.211 8.673 1.00 1.39 H new ATOM 457 N CYS A 29 -2.211 -1.707 6.398 1.00 0.46 N ATOM 458 CA CYS A 29 -3.304 -1.008 5.739 1.00 0.46 C ATOM 459 C CYS A 29 -4.152 -1.940 4.862 1.00 0.52 C ATOM 460 O CYS A 29 -5.365 -1.732 4.765 1.00 0.81 O ATOM 461 CB CYS A 29 -2.701 0.181 4.977 1.00 0.42 C ATOM 462 SG CYS A 29 -1.653 1.156 6.104 1.00 0.48 S ATOM 0 H CYS A 29 -1.483 -2.027 5.759 1.00 0.46 H new ATOM 0 HA CYS A 29 -4.013 -0.632 6.476 1.00 0.46 H new ATOM 0 HB2 CYS A 29 -2.112 -0.176 4.132 1.00 0.42 H new ATOM 0 HB3 CYS A 29 -3.495 0.806 4.570 1.00 0.42 H new ATOM 0 HG CYS A 29 -2.402 1.770 6.971 1.00 0.48 H new ATOM 467 N PHE A 30 -3.570 -3.003 4.291 1.00 0.59 N ATOM 468 CA PHE A 30 -4.356 -3.969 3.526 1.00 0.63 C ATOM 469 C PHE A 30 -5.268 -4.747 4.479 1.00 0.88 C ATOM 470 O PHE A 30 -4.801 -5.660 5.174 1.00 2.32 O ATOM 471 CB PHE A 30 -3.490 -4.922 2.697 1.00 1.33 C ATOM 472 CG PHE A 30 -4.288 -5.919 1.865 1.00 1.41 C ATOM 473 CD1 PHE A 30 -5.493 -5.543 1.229 1.00 2.34 C ATOM 474 CD2 PHE A 30 -3.842 -7.249 1.752 1.00 1.69 C ATOM 475 CE1 PHE A 30 -6.266 -6.492 0.540 1.00 2.45 C ATOM 476 CE2 PHE A 30 -4.609 -8.192 1.048 1.00 1.68 C ATOM 477 CZ PHE A 30 -5.827 -7.821 0.455 1.00 1.59 C ATOM 478 OXT PHE A 30 -6.472 -4.414 4.510 1.00 1.12 O ATOM 0 H PHE A 30 -2.573 -3.211 4.345 1.00 0.59 H new ATOM 0 HA PHE A 30 -4.959 -3.412 2.809 1.00 0.63 H new ATOM 0 HB2 PHE A 30 -2.856 -4.335 2.033 1.00 1.33 H new ATOM 0 HB3 PHE A 30 -2.828 -5.471 3.367 1.00 1.33 H new ATOM 0 HD1 PHE A 30 -5.823 -4.516 1.273 1.00 2.34 H new ATOM 0 HD2 PHE A 30 -2.909 -7.545 2.207 1.00 1.69 H new ATOM 0 HE1 PHE A 30 -7.196 -6.199 0.077 1.00 2.45 H new ATOM 0 HE2 PHE A 30 -4.259 -9.210 0.962 1.00 1.68 H new ATOM 0 HZ PHE A 30 -6.423 -8.557 -0.064 1.00 1.59 H new