USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= -0.316 K(o=-0.32,f=-2.5!) USER MOD Single : A 9 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.0148) USER MOD Single : A 15 HIS : no HD1:sc= -0.0906 X(o=-0.091,f=-0.39) USER MOD Single : A 21 GLN : amide:sc= -0.652 K(o=-0.65,f=-5.4!) USER MOD Single : A 23 LYS NZ :NH3+ -154:sc= -1.68 (180deg=-2.04!) USER MOD Single : A 25 THR OG1 : rot 76:sc= -0.101 USER MOD Single : B 8 GLN : amide:sc= -1.16 X(o=-1.2,f=-0.92) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HE2:sc= -0.0747 K(o=-0.075,f=-1.1) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 166:sc= 0.721 (180deg=0.612) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.956 USER MOD Single : B 29 GLN : amide:sc= -0.242 K(o=-0.24,f=-2.5!) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -2.27 K(o=-2.3,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.193 16.553 0.890 1.00 0.66 N ATOM 72 CA GLU A 7 5.743 15.931 2.131 1.00 0.63 C ATOM 73 C GLU A 7 4.222 15.843 2.171 1.00 0.59 C ATOM 74 O GLU A 7 3.658 14.969 2.829 1.00 0.56 O ATOM 75 CB GLU A 7 6.254 16.724 3.337 1.00 0.76 C ATOM 76 CG GLU A 7 6.732 15.847 4.482 1.00 0.78 C ATOM 77 CD GLU A 7 7.442 16.638 5.564 1.00 1.41 C ATOM 78 OE1 GLU A 7 8.359 17.416 5.226 1.00 1.96 O ATOM 79 OE2 GLU A 7 7.081 16.479 6.749 1.00 2.15 O ATOM 0 HA GLU A 7 6.149 14.920 2.173 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.073 17.368 3.017 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.458 17.375 3.697 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.879 15.327 4.918 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.406 15.084 4.093 1.00 0.78 H new ATOM 86 N GLN A 8 3.561 16.750 1.459 1.00 0.64 N ATOM 87 CA GLN A 8 2.107 16.765 1.407 1.00 0.64 C ATOM 88 C GLN A 8 1.601 15.718 0.423 1.00 0.58 C ATOM 89 O GLN A 8 0.648 14.989 0.701 1.00 0.60 O ATOM 90 CB GLN A 8 1.605 18.152 1.003 1.00 0.74 C ATOM 91 CG GLN A 8 0.098 18.313 1.122 1.00 1.08 C ATOM 92 CD GLN A 8 -0.483 19.190 0.030 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.158 19.434 -0.992 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.704 19.668 0.241 1.00 2.21 N ATOM 0 H GLN A 8 4.011 17.483 0.911 1.00 0.64 H new ATOM 0 HA GLN A 8 1.723 16.528 2.399 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.092 18.901 1.627 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.903 18.351 -0.026 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.373 17.331 1.083 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.142 18.743 2.094 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.199 19.440 1.103 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -2.147 20.263 -0.459 1.00 2.21 H new ATOM 103 N LYS A 9 2.258 15.647 -0.730 1.00 0.56 N ATOM 104 CA LYS A 9 1.889 14.688 -1.762 1.00 0.54 C ATOM 105 C LYS A 9 1.998 13.262 -1.238 1.00 0.47 C ATOM 106 O LYS A 9 1.191 12.400 -1.586 1.00 0.52 O ATOM 107 CB LYS A 9 2.780 14.863 -2.994 1.00 0.59 C ATOM 108 CG LYS A 9 2.075 14.546 -4.302 1.00 0.86 C ATOM 109 CD LYS A 9 3.068 14.302 -5.427 1.00 1.16 C ATOM 110 CE LYS A 9 3.162 15.499 -6.359 1.00 1.65 C ATOM 111 NZ LYS A 9 3.726 16.694 -5.672 1.00 2.42 N ATOM 0 H LYS A 9 3.049 16.243 -0.972 1.00 0.56 H new ATOM 0 HA LYS A 9 0.853 14.875 -2.045 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.144 15.890 -3.026 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.653 14.218 -2.896 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.446 13.665 -4.173 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.416 15.372 -4.570 1.00 0.86 H new ATOM 0 HD2 LYS A 9 4.051 14.090 -5.006 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.767 13.421 -5.994 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.786 15.244 -7.216 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.171 15.737 -6.746 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 3.821 17.474 -6.354 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 3.090 16.984 -4.901 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 4.661 16.460 -5.281 1.00 2.42 H new ATOM 125 N ILE A 10 2.997 13.018 -0.395 1.00 0.42 N ATOM 126 CA ILE A 10 3.194 11.690 0.171 1.00 0.38 C ATOM 127 C ILE A 10 2.102 11.354 1.173 1.00 0.38 C ATOM 128 O ILE A 10 1.573 10.246 1.172 1.00 0.38 O ATOM 129 CB ILE A 10 4.560 11.537 0.861 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.830 12.699 1.817 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.668 11.424 -0.172 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.030 12.475 2.712 1.00 0.95 C ATOM 0 H ILE A 10 3.676 13.716 -0.092 1.00 0.42 H new ATOM 0 HA ILE A 10 3.154 10.999 -0.671 1.00 0.38 H new ATOM 0 HB ILE A 10 4.539 10.620 1.449 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.984 13.609 1.237 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.949 12.862 2.437 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.627 11.316 0.334 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.490 10.553 -0.802 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.682 12.322 -0.790 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.164 13.338 3.364 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.870 11.583 3.318 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.921 12.342 2.099 1.00 0.95 H new ATOM 144 N ASP A 11 1.755 12.318 2.025 1.00 0.41 N ATOM 145 CA ASP A 11 0.712 12.108 3.023 1.00 0.46 C ATOM 146 C ASP A 11 -0.523 11.512 2.361 1.00 0.46 C ATOM 147 O ASP A 11 -1.226 10.683 2.942 1.00 0.50 O ATOM 148 CB ASP A 11 0.355 13.426 3.712 1.00 0.54 C ATOM 149 CG ASP A 11 0.014 13.239 5.177 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.949 13.066 5.987 1.00 1.32 O ATOM 151 OD2 ASP A 11 -1.188 13.263 5.515 1.00 1.48 O ATOM 0 H ASP A 11 2.179 13.246 2.043 1.00 0.41 H new ATOM 0 HA ASP A 11 1.084 11.415 3.777 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.192 14.118 3.622 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.492 13.883 3.200 1.00 0.54 H new ATOM 156 N ASP A 12 -0.758 11.926 1.122 1.00 0.46 N ATOM 157 CA ASP A 12 -1.887 11.423 0.355 1.00 0.51 C ATOM 158 C ASP A 12 -1.676 9.951 0.044 1.00 0.48 C ATOM 159 O ASP A 12 -2.564 9.121 0.252 1.00 0.52 O ATOM 160 CB ASP A 12 -2.051 12.218 -0.942 1.00 0.56 C ATOM 161 CG ASP A 12 -2.979 13.406 -0.780 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.173 13.191 -0.484 1.00 1.28 O ATOM 163 OD2 ASP A 12 -2.510 14.552 -0.950 1.00 1.41 O ATOM 0 H ASP A 12 -0.182 12.608 0.629 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.796 11.539 0.946 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.074 12.567 -1.277 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.439 11.561 -1.721 1.00 0.56 H new ATOM 168 N ILE A 13 -0.479 9.630 -0.434 1.00 0.43 N ATOM 169 CA ILE A 13 -0.132 8.256 -0.755 1.00 0.44 C ATOM 170 C ILE A 13 -0.217 7.383 0.490 1.00 0.44 C ATOM 171 O ILE A 13 -0.811 6.311 0.464 1.00 0.47 O ATOM 172 CB ILE A 13 1.287 8.155 -1.351 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.441 9.121 -2.527 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.582 6.727 -1.788 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.813 9.085 -3.164 1.00 0.47 C ATOM 0 H ILE A 13 0.266 10.305 -0.607 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.846 7.905 -1.500 1.00 0.44 H new ATOM 0 HB ILE A 13 2.007 8.432 -0.581 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.692 8.883 -3.283 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.236 10.135 -2.183 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.587 6.675 -2.206 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.512 6.061 -0.928 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.859 6.421 -2.544 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.849 9.795 -3.990 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.566 9.353 -2.422 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.014 8.081 -3.539 1.00 0.47 H new ATOM 187 N ASP A 14 0.374 7.858 1.585 1.00 0.43 N ATOM 188 CA ASP A 14 0.361 7.125 2.848 1.00 0.47 C ATOM 189 C ASP A 14 -1.045 6.645 3.189 1.00 0.51 C ATOM 190 O ASP A 14 -1.223 5.586 3.793 1.00 0.55 O ATOM 191 CB ASP A 14 0.897 8.008 3.977 1.00 0.49 C ATOM 192 CG ASP A 14 1.763 7.237 4.953 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.326 6.197 4.553 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.880 7.674 6.117 1.00 1.29 O ATOM 0 H ASP A 14 0.869 8.749 1.622 1.00 0.43 H new ATOM 0 HA ASP A 14 1.004 6.252 2.738 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.476 8.827 3.550 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.060 8.455 4.513 1.00 0.49 H new ATOM 199 N HIS A 15 -2.043 7.428 2.793 1.00 0.51 N ATOM 200 CA HIS A 15 -3.433 7.076 3.052 1.00 0.56 C ATOM 201 C HIS A 15 -3.889 5.981 2.097 1.00 0.57 C ATOM 202 O HIS A 15 -4.765 5.179 2.424 1.00 0.62 O ATOM 203 CB HIS A 15 -4.327 8.307 2.900 1.00 0.59 C ATOM 204 CG HIS A 15 -5.685 8.137 3.506 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.953 7.237 4.516 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.858 8.761 3.241 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.231 7.313 4.845 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.802 8.231 4.087 1.00 1.11 N ATOM 0 H HIS A 15 -1.915 8.308 2.293 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.512 6.706 4.074 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.836 9.163 3.363 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.437 8.538 1.840 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -7.021 9.532 2.502 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.724 6.724 5.604 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.784 8.503 4.124 1.00 1.11 H new ATOM 217 N GLU A 16 -3.287 5.953 0.914 1.00 0.54 N ATOM 218 CA GLU A 16 -3.629 4.959 -0.091 1.00 0.57 C ATOM 219 C GLU A 16 -2.861 3.663 0.143 1.00 0.57 C ATOM 220 O GLU A 16 -3.368 2.573 -0.113 1.00 0.63 O ATOM 221 CB GLU A 16 -3.331 5.496 -1.492 1.00 0.56 C ATOM 222 CG GLU A 16 -3.760 6.941 -1.694 1.00 0.57 C ATOM 223 CD GLU A 16 -5.227 7.067 -2.058 1.00 1.30 C ATOM 224 OE1 GLU A 16 -6.073 6.551 -1.298 1.00 2.07 O ATOM 225 OE2 GLU A 16 -5.529 7.685 -3.101 1.00 1.99 O ATOM 0 H GLU A 16 -2.559 6.608 0.629 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.695 4.748 -0.010 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.261 5.413 -1.684 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.836 4.870 -2.227 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.566 7.505 -0.782 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.154 7.390 -2.481 1.00 0.57 H new ATOM 232 N ILE A 17 -1.634 3.795 0.638 1.00 0.54 N ATOM 233 CA ILE A 17 -0.789 2.641 0.913 1.00 0.57 C ATOM 234 C ILE A 17 -1.395 1.779 2.013 1.00 0.59 C ATOM 235 O ILE A 17 -1.266 0.554 2.004 1.00 0.62 O ATOM 236 CB ILE A 17 0.626 3.076 1.342 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.194 4.097 0.355 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.545 1.867 1.444 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.197 5.045 0.973 1.00 0.94 C ATOM 0 H ILE A 17 -1.203 4.693 0.857 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.721 2.063 -0.009 1.00 0.57 H new ATOM 0 HB ILE A 17 0.561 3.545 2.324 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.669 3.566 -0.470 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.373 4.676 -0.069 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.540 2.191 1.748 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.149 1.170 2.183 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.605 1.373 0.474 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.557 5.740 0.214 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.721 5.603 1.780 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.037 4.477 1.372 1.00 0.94 H new ATOM 251 N ALA A 18 -2.058 2.433 2.962 1.00 0.58 N ATOM 252 CA ALA A 18 -2.688 1.739 4.078 1.00 0.61 C ATOM 253 C ALA A 18 -4.018 1.119 3.661 1.00 0.62 C ATOM 254 O ALA A 18 -4.377 0.034 4.118 1.00 0.66 O ATOM 255 CB ALA A 18 -2.891 2.697 5.243 1.00 0.65 C ATOM 0 H ALA A 18 -2.173 3.446 2.979 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.027 0.932 4.394 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.362 2.168 6.071 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.926 3.088 5.565 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.530 3.522 4.929 1.00 0.65 H new ATOM 261 N ASP A 19 -4.748 1.816 2.794 1.00 0.61 N ATOM 262 CA ASP A 19 -6.040 1.331 2.319 1.00 0.64 C ATOM 263 C ASP A 19 -5.916 -0.074 1.736 1.00 0.61 C ATOM 264 O ASP A 19 -6.740 -0.947 2.010 1.00 0.66 O ATOM 265 CB ASP A 19 -6.610 2.284 1.266 1.00 0.66 C ATOM 266 CG ASP A 19 -8.121 2.204 1.172 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.788 2.328 2.222 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.637 2.018 0.051 1.00 1.64 O ATOM 0 H ASP A 19 -4.467 2.717 2.407 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.719 1.292 3.171 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.317 3.306 1.508 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.175 2.050 0.294 1.00 0.66 H new ATOM 273 N LEU A 20 -4.878 -0.285 0.932 1.00 0.56 N ATOM 274 CA LEU A 20 -4.646 -1.583 0.312 1.00 0.54 C ATOM 275 C LEU A 20 -4.246 -2.622 1.353 1.00 0.52 C ATOM 276 O LEU A 20 -4.815 -3.712 1.408 1.00 0.50 O ATOM 277 CB LEU A 20 -3.561 -1.476 -0.760 1.00 0.58 C ATOM 278 CG LEU A 20 -3.648 -0.238 -1.655 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.666 -0.350 -2.808 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.064 -0.049 -2.178 1.00 0.62 C ATOM 0 H LEU A 20 -4.186 0.426 0.696 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.578 -1.903 -0.155 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.587 -1.483 -0.270 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.607 -2.364 -1.390 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.386 0.636 -1.058 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.739 0.538 -3.436 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.652 -0.434 -2.416 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.900 -1.234 -3.401 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.103 0.837 -2.812 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.357 -0.924 -2.759 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.748 0.075 -1.339 1.00 0.62 H new ATOM 292 N GLN A 21 -3.261 -2.277 2.178 1.00 0.54 N ATOM 293 CA GLN A 21 -2.778 -3.181 3.218 1.00 0.55 C ATOM 294 C GLN A 21 -3.931 -3.707 4.069 1.00 0.53 C ATOM 295 O GLN A 21 -3.902 -4.845 4.536 1.00 0.53 O ATOM 296 CB GLN A 21 -1.757 -2.469 4.107 1.00 0.60 C ATOM 297 CG GLN A 21 -0.734 -3.406 4.730 1.00 0.87 C ATOM 298 CD GLN A 21 -1.152 -3.896 6.101 1.00 1.25 C ATOM 299 OE1 GLN A 21 -2.328 -3.839 6.463 1.00 1.99 O ATOM 300 NE2 GLN A 21 -0.190 -4.383 6.876 1.00 1.74 N ATOM 0 H GLN A 21 -2.781 -1.377 2.146 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.298 -4.029 2.729 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.235 -1.716 3.516 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.285 -1.941 4.901 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.583 -4.262 4.073 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.224 -2.892 4.808 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.772 -4.412 6.538 1.00 1.74 H new ATOM 0 HE22 GLN A 21 -0.413 -4.728 7.810 1.00 1.74 H new ATOM 309 N ALA A 22 -4.945 -2.871 4.266 1.00 0.55 N ATOM 310 CA ALA A 22 -6.106 -3.252 5.059 1.00 0.57 C ATOM 311 C ALA A 22 -6.981 -4.250 4.308 1.00 0.55 C ATOM 312 O ALA A 22 -7.600 -5.127 4.911 1.00 0.65 O ATOM 313 CB ALA A 22 -6.914 -2.020 5.438 1.00 0.65 C ATOM 0 H ALA A 22 -4.985 -1.925 3.887 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.750 -3.734 5.970 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.778 -2.320 6.030 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.291 -1.342 6.022 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.252 -1.514 4.534 1.00 0.65 H new ATOM 319 N LYS A 23 -7.029 -4.108 2.987 1.00 0.53 N ATOM 320 CA LYS A 23 -7.829 -4.996 2.151 1.00 0.55 C ATOM 321 C LYS A 23 -7.215 -6.391 2.089 1.00 0.50 C ATOM 322 O LYS A 23 -7.927 -7.390 1.989 1.00 0.57 O ATOM 323 CB LYS A 23 -7.961 -4.420 0.740 1.00 0.61 C ATOM 324 CG LYS A 23 -9.048 -3.365 0.615 1.00 0.70 C ATOM 325 CD LYS A 23 -8.588 -2.186 -0.229 1.00 0.79 C ATOM 326 CE LYS A 23 -8.587 -2.529 -1.710 1.00 0.96 C ATOM 327 NZ LYS A 23 -7.588 -1.725 -2.466 1.00 1.53 N ATOM 0 H LYS A 23 -6.523 -3.387 2.473 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.820 -5.077 2.598 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.007 -3.984 0.443 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.171 -5.231 0.043 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.937 -3.809 0.167 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.332 -3.014 1.607 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.243 -1.333 -0.052 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.586 -1.887 0.077 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.370 -3.590 -1.837 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.580 -2.355 -2.123 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -7.889 -1.641 -3.458 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -7.515 -0.777 -2.045 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -6.661 -2.195 -2.425 1.00 1.53 H new ATOM 341 N ARG A 24 -5.887 -6.454 2.146 1.00 0.46 N ATOM 342 CA ARG A 24 -5.180 -7.729 2.093 1.00 0.50 C ATOM 343 C ARG A 24 -5.356 -8.508 3.393 1.00 0.52 C ATOM 344 O ARG A 24 -5.574 -9.719 3.377 1.00 0.60 O ATOM 345 CB ARG A 24 -3.692 -7.496 1.822 1.00 0.61 C ATOM 346 CG ARG A 24 -2.877 -8.778 1.753 1.00 1.15 C ATOM 347 CD ARG A 24 -1.927 -8.774 0.567 1.00 1.41 C ATOM 348 NE ARG A 24 -1.612 -10.125 0.113 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.859 -10.981 0.801 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.344 -10.630 1.972 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.623 -12.192 0.315 1.00 2.74 N ATOM 0 H ARG A 24 -5.280 -5.638 2.229 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.605 -8.318 1.280 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.583 -6.955 0.882 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.284 -6.858 2.606 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.308 -8.898 2.675 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.549 -9.633 1.679 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.373 -8.211 -0.253 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.006 -8.260 0.842 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.991 -10.431 -0.783 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.524 -9.700 2.350 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.232 -11.290 2.494 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.018 -12.466 -0.584 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.046 -12.849 0.841 1.00 2.74 H new ATOM 365 N THR A 25 -5.257 -7.808 4.518 1.00 0.53 N ATOM 366 CA THR A 25 -5.401 -8.436 5.827 1.00 0.60 C ATOM 367 C THR A 25 -6.799 -9.014 6.011 1.00 0.59 C ATOM 368 O THR A 25 -6.955 -10.195 6.322 1.00 0.67 O ATOM 369 CB THR A 25 -5.119 -7.424 6.935 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.326 -6.354 6.452 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.404 -8.024 8.126 1.00 0.81 C ATOM 0 H THR A 25 -5.077 -6.804 4.550 1.00 0.53 H new ATOM 0 HA THR A 25 -4.678 -9.250 5.885 1.00 0.60 H new ATOM 0 HB THR A 25 -6.099 -7.073 7.258 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.883 -5.748 5.921 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.235 -7.251 8.876 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.015 -8.818 8.555 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.447 -8.435 7.806 1.00 0.81 H new ATOM 379 N ARG A 26 -7.814 -8.175 5.820 1.00 0.56 N ATOM 380 CA ARG A 26 -9.200 -8.604 5.969 1.00 0.61 C ATOM 381 C ARG A 26 -9.443 -9.899 5.204 1.00 0.58 C ATOM 382 O ARG A 26 -10.084 -10.824 5.706 1.00 0.65 O ATOM 383 CB ARG A 26 -10.152 -7.514 5.475 1.00 0.64 C ATOM 384 CG ARG A 26 -9.957 -7.151 4.012 1.00 0.59 C ATOM 385 CD ARG A 26 -10.946 -6.086 3.566 1.00 1.02 C ATOM 386 NE ARG A 26 -10.765 -4.832 4.292 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.317 -3.677 3.926 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.085 -3.614 2.845 1.00 2.38 N ATOM 389 NH2 ARG A 26 -11.102 -2.583 4.642 1.00 2.54 N ATOM 0 H ARG A 26 -7.702 -7.195 5.562 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.392 -8.783 7.027 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.179 -7.846 5.624 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.014 -6.620 6.084 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.940 -6.792 3.858 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -10.077 -8.042 3.396 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.828 -5.906 2.497 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.962 -6.449 3.718 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.181 -4.841 5.129 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.255 -4.453 2.290 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.505 -2.727 2.569 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -10.513 -2.625 5.474 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -11.525 -1.698 4.361 1.00 2.54 H new ATOM 403 N LEU A 27 -8.908 -9.962 3.992 1.00 0.51 N ATOM 404 CA LEU A 27 -9.051 -11.150 3.165 1.00 0.51 C ATOM 405 C LEU A 27 -8.360 -12.335 3.828 1.00 0.53 C ATOM 406 O LEU A 27 -8.863 -13.458 3.797 1.00 0.59 O ATOM 407 CB LEU A 27 -8.468 -10.910 1.771 1.00 0.47 C ATOM 408 CG LEU A 27 -9.493 -10.533 0.698 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.592 -9.022 0.561 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.126 -11.166 -0.636 1.00 1.35 C ATOM 0 H LEU A 27 -8.373 -9.207 3.562 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.113 -11.373 3.060 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.724 -10.116 1.836 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.945 -11.812 1.452 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.467 -10.915 1.004 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.325 -8.773 -0.206 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -9.902 -8.590 1.513 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.620 -8.618 0.278 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.865 -10.887 -1.387 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.142 -10.814 -0.947 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -9.107 -12.251 -0.531 1.00 1.35 H new ATOM 599 N GLU B 7 -6.606 -16.356 -1.216 1.00 0.60 N ATOM 600 CA GLU B 7 -5.158 -16.177 -1.208 1.00 0.59 C ATOM 601 C GLU B 7 -4.678 -15.604 -2.536 1.00 0.57 C ATOM 602 O GLU B 7 -3.653 -14.925 -2.598 1.00 0.53 O ATOM 603 CB GLU B 7 -4.461 -17.511 -0.930 1.00 0.75 C ATOM 604 CG GLU B 7 -3.249 -17.385 -0.020 1.00 0.78 C ATOM 605 CD GLU B 7 -2.233 -18.487 -0.246 1.00 1.29 C ATOM 606 OE1 GLU B 7 -1.734 -18.609 -1.383 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.937 -19.228 0.715 1.00 1.94 O ATOM 0 HA GLU B 7 -4.905 -15.472 -0.416 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.176 -18.198 -0.477 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.150 -17.954 -1.876 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.774 -16.418 -0.186 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.576 -17.405 1.020 1.00 0.78 H new ATOM 614 N GLN B 8 -5.431 -15.875 -3.597 1.00 0.64 N ATOM 615 CA GLN B 8 -5.088 -15.377 -4.921 1.00 0.69 C ATOM 616 C GLN B 8 -5.499 -13.917 -5.055 1.00 0.63 C ATOM 617 O GLN B 8 -4.747 -13.088 -5.571 1.00 0.67 O ATOM 618 CB GLN B 8 -5.776 -16.219 -5.997 1.00 0.82 C ATOM 619 CG GLN B 8 -5.470 -15.766 -7.415 1.00 1.18 C ATOM 620 CD GLN B 8 -6.425 -14.695 -7.903 1.00 1.54 C ATOM 621 OE1 GLN B 8 -6.005 -13.626 -8.343 1.00 2.16 O ATOM 622 NE2 GLN B 8 -7.720 -14.979 -7.829 1.00 2.22 N ATOM 0 H GLN B 8 -6.282 -16.437 -3.564 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.009 -15.452 -5.055 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.470 -17.259 -5.883 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.854 -16.185 -5.839 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.450 -15.385 -7.459 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -5.519 -16.624 -8.085 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -8.024 -15.879 -7.457 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -8.410 -14.298 -8.144 1.00 2.22 H new ATOM 631 N LYS B 9 -6.698 -13.610 -4.576 1.00 0.57 N ATOM 632 CA LYS B 9 -7.220 -12.251 -4.629 1.00 0.58 C ATOM 633 C LYS B 9 -6.310 -11.295 -3.869 1.00 0.50 C ATOM 634 O LYS B 9 -6.092 -10.160 -4.295 1.00 0.59 O ATOM 635 CB LYS B 9 -8.635 -12.201 -4.049 1.00 0.64 C ATOM 636 CG LYS B 9 -9.724 -12.438 -5.082 1.00 1.01 C ATOM 637 CD LYS B 9 -11.109 -12.268 -4.480 1.00 1.26 C ATOM 638 CE LYS B 9 -11.634 -13.576 -3.913 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.096 -13.739 -4.151 1.00 2.37 N ATOM 0 H LYS B 9 -7.329 -14.286 -4.145 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.255 -11.940 -5.673 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.723 -12.950 -3.262 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.793 -11.229 -3.583 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.598 -11.741 -5.911 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.625 -13.443 -5.492 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.074 -11.516 -3.691 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.795 -11.899 -5.242 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.097 -14.409 -4.367 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.434 -13.613 -2.842 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.414 -14.644 -3.749 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.611 -12.958 -3.697 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.284 -13.729 -5.174 1.00 2.37 H new ATOM 653 N ILE B 10 -5.776 -11.759 -2.744 1.00 0.41 N ATOM 654 CA ILE B 10 -4.888 -10.932 -1.939 1.00 0.38 C ATOM 655 C ILE B 10 -3.562 -10.708 -2.646 1.00 0.36 C ATOM 656 O ILE B 10 -3.044 -9.595 -2.660 1.00 0.37 O ATOM 657 CB ILE B 10 -4.611 -11.537 -0.552 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.209 -13.010 -0.659 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.824 -11.379 0.349 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.688 -13.585 0.639 1.00 1.11 C ATOM 0 H ILE B 10 -5.941 -12.695 -2.373 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.405 -9.982 -1.803 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.775 -10.994 -0.110 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.071 -13.592 -0.986 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.444 -13.115 -1.428 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.610 -11.812 1.326 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.056 -10.320 0.465 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.677 -11.891 -0.096 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.422 -14.632 0.492 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.807 -13.027 0.956 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.460 -13.511 1.405 1.00 1.11 H new ATOM 672 N ASP B 11 -3.017 -11.766 -3.244 1.00 0.39 N ATOM 673 CA ASP B 11 -1.750 -11.662 -3.962 1.00 0.47 C ATOM 674 C ASP B 11 -1.783 -10.459 -4.894 1.00 0.48 C ATOM 675 O ASP B 11 -0.780 -9.768 -5.087 1.00 0.52 O ATOM 676 CB ASP B 11 -1.482 -12.939 -4.761 1.00 0.58 C ATOM 677 CG ASP B 11 -0.661 -13.947 -3.981 1.00 0.84 C ATOM 678 OD1 ASP B 11 -1.231 -14.623 -3.100 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.553 -14.061 -4.254 1.00 1.45 O ATOM 0 H ASP B 11 -3.430 -12.699 -3.245 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.946 -11.532 -3.238 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.432 -13.391 -5.047 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.959 -12.685 -5.683 1.00 0.58 H new ATOM 684 N ASP B 12 -2.962 -10.200 -5.445 1.00 0.48 N ATOM 685 CA ASP B 12 -3.152 -9.065 -6.335 1.00 0.53 C ATOM 686 C ASP B 12 -2.997 -7.773 -5.548 1.00 0.49 C ATOM 687 O ASP B 12 -2.269 -6.865 -5.951 1.00 0.54 O ATOM 688 CB ASP B 12 -4.532 -9.122 -6.992 1.00 0.60 C ATOM 689 CG ASP B 12 -4.541 -8.496 -8.373 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.725 -8.915 -9.220 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.365 -7.586 -8.606 1.00 1.44 O ATOM 0 H ASP B 12 -3.800 -10.761 -5.291 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.399 -9.101 -7.122 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.854 -10.161 -7.065 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.255 -8.608 -6.358 1.00 0.60 H new ATOM 696 N ILE B 13 -3.675 -7.711 -4.407 1.00 0.43 N ATOM 697 CA ILE B 13 -3.603 -6.544 -3.543 1.00 0.44 C ATOM 698 C ILE B 13 -2.167 -6.305 -3.093 1.00 0.42 C ATOM 699 O ILE B 13 -1.667 -5.190 -3.168 1.00 0.45 O ATOM 700 CB ILE B 13 -4.504 -6.703 -2.301 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.922 -7.097 -2.718 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.521 -5.414 -1.489 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.880 -7.234 -1.553 1.00 0.50 C ATOM 0 H ILE B 13 -4.280 -8.456 -4.061 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.955 -5.689 -4.121 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.097 -7.497 -1.675 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.309 -6.349 -3.410 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.883 -8.042 -3.259 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.161 -5.542 -0.616 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.508 -5.175 -1.164 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.906 -4.601 -2.105 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.866 -7.515 -1.924 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.516 -8.002 -0.871 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.949 -6.283 -1.025 1.00 0.50 H new ATOM 715 N ASP B 14 -1.508 -7.367 -2.638 1.00 0.40 N ATOM 716 CA ASP B 14 -0.123 -7.279 -2.182 1.00 0.43 C ATOM 717 C ASP B 14 0.740 -6.540 -3.200 1.00 0.46 C ATOM 718 O ASP B 14 1.689 -5.846 -2.837 1.00 0.48 O ATOM 719 CB ASP B 14 0.445 -8.677 -1.936 1.00 0.44 C ATOM 720 CG ASP B 14 1.438 -8.705 -0.791 1.00 0.51 C ATOM 721 OD1 ASP B 14 2.623 -8.384 -1.025 1.00 1.32 O ATOM 722 OD2 ASP B 14 1.032 -9.048 0.339 1.00 1.13 O ATOM 0 H ASP B 14 -1.912 -8.302 -2.575 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.111 -6.719 -1.247 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.372 -9.365 -1.721 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.932 -9.033 -2.844 1.00 0.44 H new ATOM 727 N HIS B 15 0.399 -6.688 -4.475 1.00 0.47 N ATOM 728 CA HIS B 15 1.138 -6.028 -5.540 1.00 0.52 C ATOM 729 C HIS B 15 0.789 -4.547 -5.586 1.00 0.53 C ATOM 730 O HIS B 15 1.601 -3.717 -5.997 1.00 0.56 O ATOM 731 CB HIS B 15 0.824 -6.678 -6.888 1.00 0.56 C ATOM 732 CG HIS B 15 1.845 -6.391 -7.943 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.917 -5.547 -7.743 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.958 -6.843 -9.215 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.643 -5.490 -8.845 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.083 -6.268 -9.753 1.00 1.19 N ATOM 0 H HIS B 15 -0.384 -7.259 -4.794 1.00 0.47 H new ATOM 0 HA HIS B 15 2.204 -6.134 -5.337 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.747 -7.757 -6.753 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.150 -6.329 -7.232 1.00 0.56 H new ATOM 0 HD1 HIS B 15 3.118 -5.045 -6.878 1.00 0.92 H new ATOM 0 HD2 HIS B 15 1.288 -7.528 -9.713 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.542 -4.906 -8.980 1.00 1.12 H new ATOM 745 N GLU B 16 -0.427 -4.224 -5.160 1.00 0.52 N ATOM 746 CA GLU B 16 -0.889 -2.845 -5.151 1.00 0.56 C ATOM 747 C GLU B 16 -0.456 -2.134 -3.874 1.00 0.57 C ATOM 748 O GLU B 16 -0.149 -0.944 -3.889 1.00 0.64 O ATOM 749 CB GLU B 16 -2.413 -2.798 -5.284 1.00 0.58 C ATOM 750 CG GLU B 16 -2.959 -3.760 -6.326 1.00 0.59 C ATOM 751 CD GLU B 16 -4.453 -3.984 -6.187 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.204 -2.987 -6.181 1.00 2.03 O ATOM 753 OE2 GLU B 16 -4.870 -5.157 -6.082 1.00 1.99 O ATOM 0 H GLU B 16 -1.109 -4.900 -4.817 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.440 -2.331 -6.000 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.862 -3.028 -4.318 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.716 -1.784 -5.543 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.745 -3.371 -7.322 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.442 -4.716 -6.239 1.00 0.59 H new ATOM 760 N ILE B 17 -0.432 -2.875 -2.774 1.00 0.53 N ATOM 761 CA ILE B 17 -0.036 -2.326 -1.483 1.00 0.57 C ATOM 762 C ILE B 17 1.417 -1.867 -1.515 1.00 0.57 C ATOM 763 O ILE B 17 1.792 -0.898 -0.855 1.00 0.61 O ATOM 764 CB ILE B 17 -0.209 -3.365 -0.356 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.602 -3.993 -0.418 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.026 -2.719 1.001 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.656 -5.400 0.136 1.00 1.06 C ATOM 0 H ILE B 17 -0.684 -3.863 -2.750 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.685 -1.473 -1.283 1.00 0.57 H new ATOM 0 HB ILE B 17 0.530 -4.154 -0.495 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.300 -3.366 0.137 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.940 -4.006 -1.454 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.100 -3.465 1.786 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.038 -2.316 1.042 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.692 -1.912 1.149 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.674 -5.782 0.060 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.984 -6.042 -0.434 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.349 -5.391 1.182 1.00 1.06 H new ATOM 779 N ALA B 18 2.231 -2.578 -2.290 1.00 0.53 N ATOM 780 CA ALA B 18 3.647 -2.257 -2.416 1.00 0.55 C ATOM 781 C ALA B 18 3.867 -1.117 -3.405 1.00 0.55 C ATOM 782 O ALA B 18 4.742 -0.273 -3.208 1.00 0.57 O ATOM 783 CB ALA B 18 4.428 -3.490 -2.844 1.00 0.58 C ATOM 0 H ALA B 18 1.932 -3.382 -2.841 1.00 0.53 H new ATOM 0 HA ALA B 18 4.010 -1.930 -1.442 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.485 -3.238 -2.935 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.305 -4.276 -2.098 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.055 -3.841 -3.806 1.00 0.58 H new ATOM 789 N ASP B 19 3.070 -1.098 -4.470 1.00 0.55 N ATOM 790 CA ASP B 19 3.181 -0.059 -5.489 1.00 0.57 C ATOM 791 C ASP B 19 3.089 1.328 -4.861 1.00 0.55 C ATOM 792 O ASP B 19 3.875 2.221 -5.180 1.00 0.57 O ATOM 793 CB ASP B 19 2.086 -0.229 -6.542 1.00 0.61 C ATOM 794 CG ASP B 19 2.394 0.519 -7.823 1.00 0.93 C ATOM 795 OD1 ASP B 19 2.239 1.759 -7.839 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.790 -0.133 -8.812 1.00 1.57 O ATOM 0 H ASP B 19 2.342 -1.789 -4.649 1.00 0.55 H new ATOM 0 HA ASP B 19 4.154 -0.157 -5.970 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.961 -1.289 -6.765 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.138 0.125 -6.137 1.00 0.61 H new ATOM 801 N LEU B 20 2.123 1.501 -3.964 1.00 0.52 N ATOM 802 CA LEU B 20 1.929 2.778 -3.289 1.00 0.52 C ATOM 803 C LEU B 20 3.085 3.072 -2.340 1.00 0.50 C ATOM 804 O LEU B 20 3.671 4.154 -2.377 1.00 0.50 O ATOM 805 CB LEU B 20 0.607 2.779 -2.518 1.00 0.57 C ATOM 806 CG LEU B 20 -0.581 2.160 -3.257 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.880 2.506 -2.552 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.620 2.625 -4.707 1.00 0.62 C ATOM 0 H LEU B 20 1.463 0.773 -3.689 1.00 0.52 H new ATOM 0 HA LEU B 20 1.897 3.559 -4.048 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.751 2.241 -1.581 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.357 3.808 -2.259 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.460 1.077 -3.252 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.716 2.059 -3.090 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.855 2.120 -1.533 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.003 3.589 -2.526 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.473 2.172 -5.212 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.715 3.710 -4.739 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.300 2.326 -5.210 1.00 0.62 H new ATOM 820 N GLN B 21 3.409 2.102 -1.490 1.00 0.51 N ATOM 821 CA GLN B 21 4.495 2.258 -0.527 1.00 0.52 C ATOM 822 C GLN B 21 5.780 2.705 -1.217 1.00 0.51 C ATOM 823 O GLN B 21 6.595 3.418 -0.632 1.00 0.51 O ATOM 824 CB GLN B 21 4.734 0.943 0.218 1.00 0.56 C ATOM 825 CG GLN B 21 5.494 1.114 1.523 1.00 0.88 C ATOM 826 CD GLN B 21 6.313 -0.110 1.886 1.00 1.31 C ATOM 827 OE1 GLN B 21 7.355 -0.373 1.286 1.00 1.98 O ATOM 828 NE2 GLN B 21 5.844 -0.865 2.872 1.00 1.93 N ATOM 0 H GLN B 21 2.935 1.200 -1.448 1.00 0.51 H new ATOM 0 HA GLN B 21 4.204 3.028 0.188 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.773 0.473 0.426 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.288 0.264 -0.429 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.154 1.978 1.444 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.787 1.325 2.326 1.00 0.88 H new ATOM 0 HE21 GLN B 21 4.976 -0.609 3.342 1.00 1.93 H new ATOM 0 HE22 GLN B 21 6.352 -1.701 3.160 1.00 1.93 H new ATOM 837 N ALA B 22 5.953 2.283 -2.466 1.00 0.52 N ATOM 838 CA ALA B 22 7.137 2.644 -3.236 1.00 0.55 C ATOM 839 C ALA B 22 7.078 4.100 -3.681 1.00 0.54 C ATOM 840 O ALA B 22 8.103 4.776 -3.769 1.00 0.62 O ATOM 841 CB ALA B 22 7.284 1.726 -4.440 1.00 0.60 C ATOM 0 H ALA B 22 5.289 1.691 -2.965 1.00 0.52 H new ATOM 0 HA ALA B 22 8.009 2.523 -2.594 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.172 2.007 -5.006 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.381 0.694 -4.101 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.404 1.818 -5.077 1.00 0.60 H new ATOM 847 N LYS B 23 5.871 4.578 -3.960 1.00 0.54 N ATOM 848 CA LYS B 23 5.676 5.956 -4.398 1.00 0.55 C ATOM 849 C LYS B 23 5.935 6.934 -3.255 1.00 0.49 C ATOM 850 O LYS B 23 6.410 8.047 -3.475 1.00 0.55 O ATOM 851 CB LYS B 23 4.256 6.147 -4.934 1.00 0.59 C ATOM 852 CG LYS B 23 3.940 5.277 -6.141 1.00 0.69 C ATOM 853 CD LYS B 23 2.498 4.790 -6.116 1.00 0.76 C ATOM 854 CE LYS B 23 1.718 5.292 -7.320 1.00 0.96 C ATOM 855 NZ LYS B 23 2.152 4.626 -8.579 1.00 1.43 N ATOM 0 H LYS B 23 5.012 4.032 -3.891 1.00 0.54 H new ATOM 0 HA LYS B 23 6.390 6.160 -5.196 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.544 5.925 -4.140 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.116 7.194 -5.204 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.118 5.843 -7.055 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.614 4.421 -6.160 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.481 3.700 -6.099 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.014 5.130 -5.200 1.00 0.76 H new ATOM 0 HE2 LYS B 23 0.654 5.114 -7.163 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.851 6.370 -7.415 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.454 4.810 -9.328 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 3.078 5.001 -8.869 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 2.228 3.601 -8.421 1.00 1.43 H new ATOM 869 N ARG B 24 5.618 6.513 -2.035 1.00 0.45 N ATOM 870 CA ARG B 24 5.816 7.354 -0.861 1.00 0.47 C ATOM 871 C ARG B 24 7.299 7.491 -0.529 1.00 0.52 C ATOM 872 O ARG B 24 7.767 8.572 -0.171 1.00 0.60 O ATOM 873 CB ARG B 24 5.064 6.773 0.338 1.00 0.55 C ATOM 874 CG ARG B 24 5.231 7.584 1.614 1.00 1.05 C ATOM 875 CD ARG B 24 3.929 7.672 2.394 1.00 1.09 C ATOM 876 NE ARG B 24 3.759 8.974 3.032 1.00 1.29 N ATOM 877 CZ ARG B 24 4.417 9.357 4.125 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.288 8.540 4.703 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.202 10.559 4.640 1.00 2.12 N ATOM 0 H ARG B 24 5.223 5.594 -1.834 1.00 0.45 H new ATOM 0 HA ARG B 24 5.422 8.345 -1.085 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.003 6.709 0.095 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.412 5.756 0.516 1.00 0.55 H new ATOM 0 HG2 ARG B 24 6.000 7.128 2.238 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.576 8.588 1.366 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.091 7.486 1.722 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.908 6.891 3.154 1.00 1.09 H new ATOM 0 HE ARG B 24 3.097 9.629 2.616 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.456 7.614 4.311 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.789 8.838 5.540 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.533 11.190 4.199 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.706 10.853 5.477 1.00 2.12 H new ATOM 893 N THR B 25 8.033 6.389 -0.644 1.00 0.52 N ATOM 894 CA THR B 25 9.463 6.386 -0.351 1.00 0.60 C ATOM 895 C THR B 25 10.233 7.261 -1.333 1.00 0.61 C ATOM 896 O THR B 25 10.956 8.171 -0.930 1.00 0.67 O ATOM 897 CB THR B 25 10.011 4.961 -0.398 1.00 0.64 C ATOM 898 OG1 THR B 25 8.969 4.014 -0.243 1.00 0.70 O ATOM 899 CG2 THR B 25 11.047 4.683 0.668 1.00 0.75 C ATOM 0 H THR B 25 7.661 5.486 -0.938 1.00 0.52 H new ATOM 0 HA THR B 25 9.595 6.794 0.651 1.00 0.60 H new ATOM 0 HB THR B 25 10.484 4.868 -1.375 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.342 3.108 -0.278 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.394 3.654 0.578 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.890 5.363 0.542 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.605 4.832 1.653 1.00 0.75 H new ATOM 907 N ARG B 26 10.075 6.980 -2.626 1.00 0.61 N ATOM 908 CA ARG B 26 10.762 7.745 -3.662 1.00 0.68 C ATOM 909 C ARG B 26 10.588 9.239 -3.426 1.00 0.64 C ATOM 910 O ARG B 26 11.537 10.016 -3.543 1.00 0.71 O ATOM 911 CB ARG B 26 10.237 7.362 -5.048 1.00 0.72 C ATOM 912 CG ARG B 26 8.779 7.728 -5.272 1.00 0.67 C ATOM 913 CD ARG B 26 8.323 7.354 -6.674 1.00 1.10 C ATOM 914 NE ARG B 26 8.601 8.413 -7.642 1.00 1.56 N ATOM 915 CZ ARG B 26 7.815 9.471 -7.832 1.00 2.14 C ATOM 916 NH1 ARG B 26 6.702 9.618 -7.124 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.143 10.386 -8.735 1.00 2.89 N ATOM 0 H ARG B 26 9.479 6.231 -2.979 1.00 0.61 H new ATOM 0 HA ARG B 26 11.825 7.508 -3.615 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.846 7.854 -5.806 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.359 6.288 -5.189 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.157 7.217 -4.537 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.643 8.798 -5.117 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.824 6.438 -6.986 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.253 7.145 -6.663 1.00 1.10 H new ATOM 0 HE ARG B 26 9.448 8.337 -8.206 1.00 1.56 H new ATOM 0 HH11 ARG B 26 6.444 8.918 -6.429 1.00 2.60 H new ATOM 0 HH12 ARG B 26 6.105 10.431 -7.275 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.997 10.279 -9.283 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.542 11.197 -8.881 1.00 2.89 H new ATOM 931 N LEU B 27 9.371 9.630 -3.072 1.00 0.57 N ATOM 932 CA LEU B 27 9.078 11.028 -2.797 1.00 0.55 C ATOM 933 C LEU B 27 9.892 11.504 -1.601 1.00 0.56 C ATOM 934 O LEU B 27 10.398 12.626 -1.587 1.00 0.61 O ATOM 935 CB LEU B 27 7.585 11.226 -2.533 1.00 0.51 C ATOM 936 CG LEU B 27 6.779 11.737 -3.730 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.157 10.576 -4.489 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.704 12.713 -3.272 1.00 1.34 C ATOM 0 H LEU B 27 8.575 9.001 -2.969 1.00 0.57 H new ATOM 0 HA LEU B 27 9.352 11.618 -3.671 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.160 10.277 -2.206 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.467 11.929 -1.708 1.00 0.51 H new ATOM 0 HG LEU B 27 7.457 12.263 -4.402 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.588 10.958 -5.336 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.944 9.914 -4.850 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.492 10.022 -3.826 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.141 13.066 -4.136 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.029 12.211 -2.579 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.172 13.561 -2.773 1.00 1.34 H new ATOM 950 N VAL B 28 10.029 10.634 -0.603 1.00 0.57 N ATOM 951 CA VAL B 28 10.798 10.964 0.590 1.00 0.63 C ATOM 952 C VAL B 28 12.246 11.241 0.219 1.00 0.73 C ATOM 953 O VAL B 28 12.841 12.217 0.676 1.00 0.79 O ATOM 954 CB VAL B 28 10.751 9.831 1.629 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.470 10.245 2.905 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.313 9.429 1.922 1.00 0.63 C ATOM 0 H VAL B 28 9.619 9.700 -0.598 1.00 0.57 H new ATOM 0 HA VAL B 28 10.349 11.854 1.031 1.00 0.63 H new ATOM 0 HB VAL B 28 11.266 8.964 1.215 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.426 9.431 3.628 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.511 10.473 2.678 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.988 11.128 3.324 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.303 8.626 2.659 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.768 10.288 2.313 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.837 9.084 1.004 1.00 0.63 H new ATOM 966 N GLN B 29 12.802 10.383 -0.631 1.00 0.80 N ATOM 967 CA GLN B 29 14.177 10.544 -1.084 1.00 0.92 C ATOM 968 C GLN B 29 14.377 11.953 -1.629 1.00 0.94 C ATOM 969 O GLN B 29 15.459 12.528 -1.522 1.00 1.02 O ATOM 970 CB GLN B 29 14.511 9.506 -2.160 1.00 1.05 C ATOM 971 CG GLN B 29 15.382 8.368 -1.655 1.00 1.34 C ATOM 972 CD GLN B 29 14.590 7.104 -1.382 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.650 6.779 -2.107 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.966 6.386 -0.331 1.00 1.99 N ATOM 0 H GLN B 29 12.322 9.571 -1.019 1.00 0.80 H new ATOM 0 HA GLN B 29 14.848 10.390 -0.239 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.583 9.094 -2.557 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.019 10.002 -2.987 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.157 8.155 -2.391 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.887 8.680 -0.741 1.00 1.34 H new ATOM 0 HE21 GLN B 29 15.751 6.694 0.242 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.469 5.526 -0.097 1.00 1.99 H new ATOM 983 N GLN B 30 13.309 12.505 -2.200 1.00 0.93 N ATOM 984 CA GLN B 30 13.346 13.853 -2.746 1.00 1.05 C ATOM 985 C GLN B 30 13.419 14.879 -1.619 1.00 1.03 C ATOM 986 O GLN B 30 14.010 15.946 -1.778 1.00 1.16 O ATOM 987 CB GLN B 30 12.113 14.111 -3.612 1.00 1.14 C ATOM 988 CG GLN B 30 12.283 15.264 -4.588 1.00 1.56 C ATOM 989 CD GLN B 30 11.402 15.127 -5.813 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.248 15.552 -5.814 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.945 14.527 -6.866 1.00 2.39 N ATOM 0 H GLN B 30 12.408 12.036 -2.295 1.00 0.93 H new ATOM 0 HA GLN B 30 14.236 13.950 -3.367 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.876 13.205 -4.171 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.261 14.318 -2.964 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.051 16.201 -4.081 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.326 15.320 -4.900 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.907 14.190 -6.821 1.00 2.39 H new ATOM 0 HE22 GLN B 30 11.401 14.404 -7.720 1.00 2.39 H new ATOM 1000 N HIS B 31 12.823 14.543 -0.475 1.00 0.92 N ATOM 1001 CA HIS B 31 12.835 15.438 0.678 1.00 1.01 C ATOM 1002 C HIS B 31 13.035 14.657 1.976 1.00 1.11 C ATOM 1003 O HIS B 31 12.115 14.525 2.782 1.00 1.33 O ATOM 1004 CB HIS B 31 11.541 16.255 0.749 1.00 1.26 C ATOM 1005 CG HIS B 31 10.318 15.426 0.977 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.898 14.458 0.097 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.420 15.426 1.990 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.793 13.900 0.553 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.482 14.466 1.704 1.00 3.18 N ATOM 0 H HIS B 31 12.329 13.663 -0.324 1.00 0.92 H new ATOM 0 HA HIS B 31 13.673 16.124 0.555 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.628 16.987 1.552 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.423 16.813 -0.180 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.368 14.209 -0.774 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.438 16.063 2.862 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.237 13.113 0.066 1.00 2.71 H new