USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=6 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= -0.734 K(o=-0.73,f=-0.052) USER MOD Single : A 9 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.00497) USER MOD Single : A 15 HIS : no HD1:sc= -0.126 X(o=-0.13,f=-0.42) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-0.83) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 82:sc= 0.0129 USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HE2:sc= 0.326 K(o=0.33,f=-2.7!) USER MOD Single : B 21 GLN : amide:sc= -0.218 K(o=-0.22,f=-2.3!) USER MOD Single : B 23 LYS NZ :NH3+ 150:sc= -0.333 (180deg=-1.41!) USER MOD Single : B 25 THR OG1 : rot 71:sc= 0.323 USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -3.63! C(o=-3.6!,f=-8.9!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 7.147 16.180 0.143 1.00 0.66 N ATOM 72 CA GLU A 7 6.676 15.729 1.444 1.00 0.63 C ATOM 73 C GLU A 7 5.150 15.722 1.485 1.00 0.59 C ATOM 74 O GLU A 7 4.539 14.955 2.229 1.00 0.56 O ATOM 75 CB GLU A 7 7.230 16.645 2.538 1.00 0.76 C ATOM 76 CG GLU A 7 7.766 15.893 3.745 1.00 0.78 C ATOM 77 CD GLU A 7 8.170 16.820 4.876 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.283 17.502 5.431 1.00 1.96 O ATOM 79 OE2 GLU A 7 9.374 16.862 5.207 1.00 2.15 O ATOM 0 HA GLU A 7 7.029 14.712 1.615 1.00 0.63 H new ATOM 0 HB2 GLU A 7 8.028 17.258 2.118 1.00 0.76 H new ATOM 0 HB3 GLU A 7 6.443 17.325 2.864 1.00 0.76 H new ATOM 0 HG2 GLU A 7 7.006 15.198 4.103 1.00 0.78 H new ATOM 0 HG3 GLU A 7 8.627 15.296 3.444 1.00 0.78 H new ATOM 86 N GLN A 8 4.544 16.579 0.670 1.00 0.64 N ATOM 87 CA GLN A 8 3.093 16.673 0.594 1.00 0.64 C ATOM 88 C GLN A 8 2.540 15.569 -0.298 1.00 0.58 C ATOM 89 O GLN A 8 1.541 14.926 0.030 1.00 0.60 O ATOM 90 CB GLN A 8 2.686 18.046 0.051 1.00 0.74 C ATOM 91 CG GLN A 8 1.192 18.192 -0.198 1.00 1.08 C ATOM 92 CD GLN A 8 0.395 18.306 1.086 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.112 19.377 1.422 1.00 2.21 O ATOM 94 NE2 GLN A 8 0.280 17.200 1.811 1.00 2.21 N ATOM 0 H GLN A 8 5.039 17.221 0.051 1.00 0.64 H new ATOM 0 HA GLN A 8 2.678 16.552 1.595 1.00 0.64 H new ATOM 0 HB2 GLN A 8 3.004 18.814 0.757 1.00 0.74 H new ATOM 0 HB3 GLN A 8 3.220 18.230 -0.882 1.00 0.74 H new ATOM 0 HG2 GLN A 8 1.014 19.076 -0.811 1.00 1.08 H new ATOM 0 HG3 GLN A 8 0.837 17.333 -0.767 1.00 1.08 H new ATOM 0 HE21 GLN A 8 0.717 16.335 1.494 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -0.245 17.216 2.685 1.00 2.21 H new ATOM 103 N LYS A 9 3.206 15.353 -1.425 1.00 0.56 N ATOM 104 CA LYS A 9 2.795 14.326 -2.372 1.00 0.54 C ATOM 105 C LYS A 9 2.795 12.952 -1.715 1.00 0.47 C ATOM 106 O LYS A 9 1.963 12.102 -2.034 1.00 0.52 O ATOM 107 CB LYS A 9 3.724 14.324 -3.589 1.00 0.59 C ATOM 108 CG LYS A 9 3.344 13.296 -4.642 1.00 0.86 C ATOM 109 CD LYS A 9 4.431 13.151 -5.696 1.00 1.16 C ATOM 110 CE LYS A 9 4.081 13.910 -6.966 1.00 1.65 C ATOM 111 NZ LYS A 9 3.043 13.203 -7.768 1.00 2.42 N ATOM 0 H LYS A 9 4.035 15.877 -1.706 1.00 0.56 H new ATOM 0 HA LYS A 9 1.780 14.552 -2.699 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.718 15.315 -4.042 1.00 0.59 H new ATOM 0 HB3 LYS A 9 4.744 14.132 -3.257 1.00 0.59 H new ATOM 0 HG2 LYS A 9 3.168 12.332 -4.164 1.00 0.86 H new ATOM 0 HG3 LYS A 9 2.410 13.591 -5.119 1.00 0.86 H new ATOM 0 HD2 LYS A 9 5.376 13.521 -5.299 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.575 12.096 -5.929 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.723 14.906 -6.706 1.00 1.65 H new ATOM 0 HE3 LYS A 9 4.979 14.041 -7.570 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.894 13.708 -8.665 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 3.359 12.232 -7.966 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.151 13.175 -7.234 1.00 2.42 H new ATOM 125 N ILE A 10 3.730 12.738 -0.793 1.00 0.42 N ATOM 126 CA ILE A 10 3.823 11.461 -0.099 1.00 0.38 C ATOM 127 C ILE A 10 2.690 11.292 0.901 1.00 0.38 C ATOM 128 O ILE A 10 2.084 10.226 0.981 1.00 0.38 O ATOM 129 CB ILE A 10 5.160 11.288 0.639 1.00 0.40 C ATOM 130 CG1 ILE A 10 5.477 12.508 1.505 1.00 0.44 C ATOM 131 CG2 ILE A 10 6.284 11.024 -0.350 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.640 12.290 2.447 1.00 0.95 C ATOM 0 H ILE A 10 4.428 13.427 -0.512 1.00 0.42 H new ATOM 0 HA ILE A 10 3.752 10.697 -0.873 1.00 0.38 H new ATOM 0 HB ILE A 10 5.070 10.426 1.300 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.698 13.357 0.857 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.593 12.772 2.086 1.00 0.44 H new ATOM 0 HG21 ILE A 10 7.223 10.904 0.190 1.00 0.46 H new ATOM 0 HG22 ILE A 10 6.069 10.114 -0.911 1.00 0.46 H new ATOM 0 HG23 ILE A 10 6.367 11.864 -1.040 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.810 13.195 3.031 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.414 11.462 3.119 1.00 0.95 H new ATOM 0 HD13 ILE A 10 7.536 12.056 1.871 1.00 0.95 H new ATOM 144 N ASP A 11 2.397 12.345 1.663 1.00 0.41 N ATOM 145 CA ASP A 11 1.323 12.289 2.648 1.00 0.46 C ATOM 146 C ASP A 11 0.062 11.720 2.010 1.00 0.46 C ATOM 147 O ASP A 11 -0.703 10.986 2.640 1.00 0.50 O ATOM 148 CB ASP A 11 1.043 13.682 3.215 1.00 0.54 C ATOM 149 CG ASP A 11 1.985 14.045 4.346 1.00 0.75 C ATOM 150 OD1 ASP A 11 3.190 13.734 4.238 1.00 1.32 O ATOM 151 OD2 ASP A 11 1.519 14.641 5.340 1.00 1.48 O ATOM 0 H ASP A 11 2.885 13.239 1.617 1.00 0.41 H new ATOM 0 HA ASP A 11 1.633 11.639 3.466 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.134 14.421 2.419 1.00 0.54 H new ATOM 0 HB3 ASP A 11 0.015 13.725 3.574 1.00 0.54 H new ATOM 156 N ASP A 12 -0.125 12.048 0.739 1.00 0.46 N ATOM 157 CA ASP A 12 -1.271 11.561 -0.011 1.00 0.51 C ATOM 158 C ASP A 12 -1.146 10.061 -0.217 1.00 0.48 C ATOM 159 O ASP A 12 -2.091 9.305 0.012 1.00 0.52 O ATOM 160 CB ASP A 12 -1.374 12.272 -1.361 1.00 0.56 C ATOM 161 CG ASP A 12 -2.811 12.519 -1.777 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.632 12.862 -0.900 1.00 1.41 O ATOM 163 OD2 ASP A 12 -3.115 12.371 -2.979 1.00 1.28 O ATOM 0 H ASP A 12 0.503 12.650 0.207 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.178 11.772 0.556 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -0.845 13.224 -1.308 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -0.876 11.672 -2.123 1.00 0.56 H new ATOM 168 N ILE A 13 0.040 9.634 -0.636 1.00 0.43 N ATOM 169 CA ILE A 13 0.304 8.223 -0.859 1.00 0.44 C ATOM 170 C ILE A 13 0.135 7.437 0.435 1.00 0.44 C ATOM 171 O ILE A 13 -0.529 6.408 0.456 1.00 0.47 O ATOM 172 CB ILE A 13 1.727 7.992 -1.409 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.967 8.863 -2.645 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.939 6.521 -1.740 1.00 0.48 C ATOM 175 CD1 ILE A 13 3.342 8.686 -3.252 1.00 0.47 C ATOM 0 H ILE A 13 0.832 10.247 -0.827 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.416 7.873 -1.599 1.00 0.44 H new ATOM 0 HB ILE A 13 2.447 8.276 -0.641 1.00 0.42 H new ATOM 0 HG12 ILE A 13 1.214 8.628 -3.397 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.831 9.910 -2.374 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.948 6.377 -2.127 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.807 5.923 -0.839 1.00 0.48 H new ATOM 0 HG23 ILE A 13 1.214 6.209 -2.492 1.00 0.48 H new ATOM 0 HD11 ILE A 13 3.441 9.334 -4.123 1.00 0.47 H new ATOM 0 HD12 ILE A 13 4.101 8.949 -2.516 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.475 7.647 -3.555 1.00 0.47 H new ATOM 187 N ASP A 14 0.735 7.934 1.514 1.00 0.43 N ATOM 188 CA ASP A 14 0.650 7.278 2.817 1.00 0.47 C ATOM 189 C ASP A 14 -0.788 6.893 3.149 1.00 0.51 C ATOM 190 O ASP A 14 -1.038 5.860 3.771 1.00 0.55 O ATOM 191 CB ASP A 14 1.208 8.194 3.907 1.00 0.49 C ATOM 192 CG ASP A 14 1.977 7.431 4.969 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.385 6.282 4.696 1.00 1.29 O ATOM 194 OD2 ASP A 14 2.170 7.982 6.073 1.00 1.26 O ATOM 0 H ASP A 14 1.287 8.792 1.512 1.00 0.43 H new ATOM 0 HA ASP A 14 1.246 6.366 2.773 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.863 8.937 3.452 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.387 8.737 4.376 1.00 0.49 H new ATOM 199 N HIS A 15 -1.730 7.728 2.724 1.00 0.51 N ATOM 200 CA HIS A 15 -3.140 7.467 2.972 1.00 0.56 C ATOM 201 C HIS A 15 -3.647 6.362 2.057 1.00 0.57 C ATOM 202 O HIS A 15 -4.575 5.627 2.399 1.00 0.62 O ATOM 203 CB HIS A 15 -3.959 8.740 2.752 1.00 0.59 C ATOM 204 CG HIS A 15 -5.209 8.799 3.575 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.644 7.753 4.362 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.119 9.790 3.734 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.767 8.098 4.968 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.076 9.328 4.603 1.00 1.11 N ATOM 0 H HIS A 15 -1.542 8.588 2.208 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.253 7.144 4.007 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.339 9.606 2.986 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.225 8.813 1.697 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.096 10.762 3.265 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.335 7.479 5.646 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -7.894 9.851 4.916 1.00 1.11 H new ATOM 217 N GLU A 16 -3.029 6.252 0.887 1.00 0.54 N ATOM 218 CA GLU A 16 -3.415 5.242 -0.085 1.00 0.57 C ATOM 219 C GLU A 16 -2.730 3.913 0.207 1.00 0.57 C ATOM 220 O GLU A 16 -3.294 2.847 -0.029 1.00 0.63 O ATOM 221 CB GLU A 16 -3.070 5.712 -1.499 1.00 0.56 C ATOM 222 CG GLU A 16 -3.408 7.173 -1.756 1.00 0.57 C ATOM 223 CD GLU A 16 -4.816 7.363 -2.282 1.00 1.30 C ATOM 224 OE1 GLU A 16 -5.762 6.853 -1.644 1.00 1.99 O ATOM 225 OE2 GLU A 16 -4.975 8.021 -3.332 1.00 2.07 O ATOM 0 H GLU A 16 -2.259 6.851 0.590 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.492 5.094 -0.011 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.005 5.558 -1.674 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.604 5.092 -2.219 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.291 7.737 -0.831 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -2.698 7.585 -2.473 1.00 0.57 H new ATOM 232 N ILE A 17 -1.510 3.988 0.728 1.00 0.54 N ATOM 233 CA ILE A 17 -0.741 2.796 1.060 1.00 0.57 C ATOM 234 C ILE A 17 -1.424 2.006 2.169 1.00 0.59 C ATOM 235 O ILE A 17 -1.350 0.779 2.213 1.00 0.62 O ATOM 236 CB ILE A 17 0.687 3.160 1.516 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.348 4.097 0.505 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.522 1.902 1.703 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.406 4.992 1.112 1.00 0.94 C ATOM 0 H ILE A 17 -1.032 4.866 0.930 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.684 2.188 0.157 1.00 0.57 H new ATOM 0 HB ILE A 17 0.623 3.677 2.474 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.799 3.502 -0.289 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.581 4.718 0.042 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.527 2.177 2.025 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.060 1.267 2.459 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.579 1.359 0.759 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.832 5.629 0.337 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.956 5.614 1.886 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.193 4.379 1.551 1.00 0.94 H new ATOM 251 N ALA A 18 -2.084 2.729 3.068 1.00 0.58 N ATOM 252 CA ALA A 18 -2.779 2.112 4.190 1.00 0.61 C ATOM 253 C ALA A 18 -4.120 1.524 3.760 1.00 0.62 C ATOM 254 O ALA A 18 -4.506 0.444 4.210 1.00 0.66 O ATOM 255 CB ALA A 18 -2.979 3.131 5.302 1.00 0.65 C ATOM 0 H ALA A 18 -2.152 3.746 3.040 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.162 1.293 4.561 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.499 2.661 6.137 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.009 3.497 5.639 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.572 3.966 4.928 1.00 0.65 H new ATOM 261 N ASP A 19 -4.827 2.238 2.890 1.00 0.61 N ATOM 262 CA ASP A 19 -6.127 1.782 2.406 1.00 0.64 C ATOM 263 C ASP A 19 -6.037 0.371 1.829 1.00 0.61 C ATOM 264 O ASP A 19 -6.892 -0.474 2.091 1.00 0.66 O ATOM 265 CB ASP A 19 -6.664 2.745 1.346 1.00 0.66 C ATOM 266 CG ASP A 19 -8.162 2.952 1.458 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.606 3.543 2.465 1.00 1.64 O ATOM 268 OD2 ASP A 19 -8.892 2.523 0.539 1.00 1.79 O ATOM 0 H ASP A 19 -4.523 3.133 2.506 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.812 1.761 3.253 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.159 3.706 1.443 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.427 2.359 0.355 1.00 0.66 H new ATOM 273 N LEU A 20 -4.997 0.126 1.039 1.00 0.56 N ATOM 274 CA LEU A 20 -4.798 -1.180 0.423 1.00 0.54 C ATOM 275 C LEU A 20 -4.473 -2.241 1.470 1.00 0.52 C ATOM 276 O LEU A 20 -5.123 -3.284 1.531 1.00 0.50 O ATOM 277 CB LEU A 20 -3.677 -1.115 -0.616 1.00 0.58 C ATOM 278 CG LEU A 20 -3.732 0.086 -1.562 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.775 -0.114 -2.725 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.149 0.309 -2.072 1.00 0.62 C ATOM 0 H LEU A 20 -4.280 0.814 0.811 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.729 -1.459 -0.071 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.720 -1.102 -0.094 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.703 -2.027 -1.212 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.427 0.973 -1.007 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.825 0.748 -3.390 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.759 -0.221 -2.346 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.054 -1.013 -3.275 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.163 1.168 -2.743 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.486 -0.577 -2.610 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.814 0.496 -1.229 1.00 0.62 H new ATOM 292 N GLN A 21 -3.459 -1.971 2.285 1.00 0.54 N ATOM 293 CA GLN A 21 -3.041 -2.906 3.326 1.00 0.55 C ATOM 294 C GLN A 21 -4.227 -3.355 4.175 1.00 0.53 C ATOM 295 O GLN A 21 -4.248 -4.476 4.685 1.00 0.53 O ATOM 296 CB GLN A 21 -1.975 -2.267 4.216 1.00 0.60 C ATOM 297 CG GLN A 21 -1.119 -3.276 4.962 1.00 0.87 C ATOM 298 CD GLN A 21 -0.014 -2.622 5.767 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.006 -1.403 5.938 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.914 -3.430 6.265 1.00 1.74 N ATOM 0 H GLN A 21 -2.910 -1.112 2.246 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.620 -3.784 2.837 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.329 -1.640 3.601 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.462 -1.612 4.938 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.752 -3.861 5.629 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.680 -3.972 4.248 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.858 -4.435 6.098 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.683 -3.046 6.814 1.00 1.74 H new ATOM 309 N ALA A 22 -5.211 -2.475 4.327 1.00 0.55 N ATOM 310 CA ALA A 22 -6.397 -2.786 5.115 1.00 0.57 C ATOM 311 C ALA A 22 -7.316 -3.750 4.373 1.00 0.55 C ATOM 312 O ALA A 22 -7.982 -4.583 4.986 1.00 0.65 O ATOM 313 CB ALA A 22 -7.144 -1.508 5.469 1.00 0.65 C ATOM 0 H ALA A 22 -5.210 -1.542 3.915 1.00 0.55 H new ATOM 0 HA ALA A 22 -6.073 -3.273 6.035 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -8.028 -1.754 6.058 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.492 -0.854 6.049 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.448 -0.999 4.554 1.00 0.65 H new ATOM 319 N LYS A 23 -7.349 -3.627 3.051 1.00 0.53 N ATOM 320 CA LYS A 23 -8.191 -4.487 2.224 1.00 0.55 C ATOM 321 C LYS A 23 -7.643 -5.911 2.172 1.00 0.50 C ATOM 322 O LYS A 23 -8.404 -6.873 2.078 1.00 0.57 O ATOM 323 CB LYS A 23 -8.299 -3.918 0.808 1.00 0.61 C ATOM 324 CG LYS A 23 -9.219 -2.713 0.705 1.00 0.70 C ATOM 325 CD LYS A 23 -8.759 -1.751 -0.379 1.00 0.79 C ATOM 326 CE LYS A 23 -9.329 -0.359 -0.167 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.771 -0.288 -0.531 1.00 1.53 N ATOM 0 H LYS A 23 -6.804 -2.941 2.528 1.00 0.53 H new ATOM 0 HA LYS A 23 -9.183 -4.519 2.675 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.305 -3.636 0.462 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.660 -4.699 0.138 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -10.234 -3.046 0.490 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.250 -2.195 1.663 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -7.670 -1.702 -0.385 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -9.067 -2.127 -1.355 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -9.203 -0.070 0.877 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.768 0.358 -0.766 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -11.122 0.678 -0.372 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.889 -0.539 -1.533 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -11.311 -0.954 0.058 1.00 1.53 H new ATOM 341 N ARG A 24 -6.322 -6.039 2.228 1.00 0.46 N ATOM 342 CA ARG A 24 -5.678 -7.349 2.181 1.00 0.50 C ATOM 343 C ARG A 24 -5.889 -8.115 3.484 1.00 0.52 C ATOM 344 O ARG A 24 -6.181 -9.311 3.470 1.00 0.60 O ATOM 345 CB ARG A 24 -4.180 -7.190 1.907 1.00 0.61 C ATOM 346 CG ARG A 24 -3.425 -8.508 1.862 1.00 1.15 C ATOM 347 CD ARG A 24 -2.418 -8.538 0.724 1.00 1.41 C ATOM 348 NE ARG A 24 -2.385 -9.836 0.054 1.00 1.70 N ATOM 349 CZ ARG A 24 -1.773 -10.909 0.548 1.00 2.38 C ATOM 350 NH1 ARG A 24 -1.143 -10.844 1.715 1.00 2.89 N ATOM 351 NH2 ARG A 24 -1.791 -12.051 -0.126 1.00 2.74 N ATOM 0 H ARG A 24 -5.676 -5.254 2.306 1.00 0.46 H new ATOM 0 HA ARG A 24 -6.135 -7.920 1.372 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -4.046 -6.672 0.957 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.743 -6.557 2.680 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.909 -8.665 2.809 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -4.132 -9.329 1.744 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.667 -7.763 -0.001 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.426 -8.305 1.112 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.859 -9.925 -0.845 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -1.127 -9.968 2.238 1.00 2.89 H new ATOM 0 HH12 ARG A 24 -0.676 -11.670 2.089 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -2.274 -12.106 -1.023 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -1.322 -12.874 0.252 1.00 2.74 H new ATOM 365 N THR A 25 -5.735 -7.424 4.609 1.00 0.53 N ATOM 366 CA THR A 25 -5.903 -8.046 5.918 1.00 0.60 C ATOM 367 C THR A 25 -7.325 -8.559 6.111 1.00 0.59 C ATOM 368 O THR A 25 -7.534 -9.727 6.438 1.00 0.67 O ATOM 369 CB THR A 25 -5.566 -7.052 7.027 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.714 -6.028 6.544 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.889 -7.691 8.220 1.00 0.81 C ATOM 0 H THR A 25 -5.494 -6.433 4.641 1.00 0.53 H new ATOM 0 HA THR A 25 -5.220 -8.894 5.969 1.00 0.60 H new ATOM 0 HB THR A 25 -6.525 -6.646 7.350 1.00 0.66 H new ATOM 0 HG1 THR A 25 -5.250 -5.342 6.093 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.678 -6.929 8.970 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.545 -8.449 8.648 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.956 -8.156 7.903 1.00 0.81 H new ATOM 379 N ARG A 26 -8.301 -7.678 5.911 1.00 0.56 N ATOM 380 CA ARG A 26 -9.705 -8.044 6.069 1.00 0.61 C ATOM 381 C ARG A 26 -10.014 -9.323 5.302 1.00 0.58 C ATOM 382 O ARG A 26 -10.689 -10.221 5.809 1.00 0.65 O ATOM 383 CB ARG A 26 -10.610 -6.908 5.588 1.00 0.64 C ATOM 384 CG ARG A 26 -10.412 -6.550 4.124 1.00 0.59 C ATOM 385 CD ARG A 26 -11.346 -5.429 3.696 1.00 1.02 C ATOM 386 NE ARG A 26 -11.180 -4.233 4.520 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.086 -3.262 4.609 1.00 1.88 C ATOM 388 NH1 ARG A 26 -13.222 -3.340 3.926 1.00 2.38 N ATOM 389 NH2 ARG A 26 -11.857 -2.210 5.382 1.00 2.54 N ATOM 0 H ARG A 26 -8.146 -6.707 5.640 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.897 -8.219 7.128 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.650 -7.192 5.746 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.424 -6.024 6.198 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.378 -6.247 3.958 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -10.590 -7.430 3.505 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.158 -5.179 2.652 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -12.378 -5.773 3.760 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.319 -4.137 5.059 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -13.404 -4.147 3.329 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.913 -2.593 3.998 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -10.986 -2.144 5.909 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -12.552 -1.466 5.450 1.00 2.54 H new ATOM 403 N LEU A 27 -9.500 -9.405 4.081 1.00 0.51 N ATOM 404 CA LEU A 27 -9.710 -10.582 3.252 1.00 0.51 C ATOM 405 C LEU A 27 -9.052 -11.799 3.890 1.00 0.53 C ATOM 406 O LEU A 27 -9.585 -12.907 3.830 1.00 0.59 O ATOM 407 CB LEU A 27 -9.150 -10.356 1.845 1.00 0.47 C ATOM 408 CG LEU A 27 -10.180 -9.908 0.805 1.00 0.66 C ATOM 409 CD1 LEU A 27 -10.163 -8.395 0.653 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.915 -10.582 -0.533 1.00 1.35 C ATOM 0 H LEU A 27 -8.938 -8.674 3.646 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.782 -10.762 3.173 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -8.361 -9.606 1.900 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.687 -11.281 1.501 1.00 0.47 H new ATOM 0 HG LEU A 27 -11.170 -10.207 1.151 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.902 -8.096 -0.090 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.402 -7.931 1.610 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -9.173 -8.073 0.331 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.657 -10.252 -1.260 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.918 -10.314 -0.884 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -9.980 -11.664 -0.415 1.00 1.35 H new ATOM 599 N GLU B 7 -8.095 -15.873 -1.781 1.00 0.60 N ATOM 600 CA GLU B 7 -6.640 -15.788 -1.765 1.00 0.59 C ATOM 601 C GLU B 7 -6.123 -15.065 -3.005 1.00 0.57 C ATOM 602 O GLU B 7 -5.127 -14.347 -2.945 1.00 0.53 O ATOM 603 CB GLU B 7 -6.028 -17.185 -1.682 1.00 0.75 C ATOM 604 CG GLU B 7 -4.806 -17.256 -0.782 1.00 0.78 C ATOM 605 CD GLU B 7 -3.527 -17.524 -1.551 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.116 -16.649 -2.343 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.937 -18.608 -1.362 1.00 1.93 O ATOM 0 HA GLU B 7 -6.344 -15.217 -0.885 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -6.781 -17.882 -1.315 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -5.751 -17.513 -2.684 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -4.707 -16.318 -0.236 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -4.951 -18.042 -0.041 1.00 0.78 H new ATOM 614 N GLN B 8 -6.810 -15.256 -4.124 1.00 0.64 N ATOM 615 CA GLN B 8 -6.421 -14.615 -5.373 1.00 0.69 C ATOM 616 C GLN B 8 -6.770 -13.133 -5.340 1.00 0.63 C ATOM 617 O GLN B 8 -6.040 -12.298 -5.876 1.00 0.67 O ATOM 618 CB GLN B 8 -7.116 -15.290 -6.555 1.00 0.82 C ATOM 619 CG GLN B 8 -6.598 -14.831 -7.910 1.00 1.18 C ATOM 620 CD GLN B 8 -7.709 -14.626 -8.919 1.00 1.54 C ATOM 621 OE1 GLN B 8 -8.351 -15.581 -9.357 1.00 2.16 O ATOM 622 NE2 GLN B 8 -7.944 -13.375 -9.296 1.00 2.22 N ATOM 0 H GLN B 8 -7.638 -15.848 -4.192 1.00 0.64 H new ATOM 0 HA GLN B 8 -5.343 -14.719 -5.493 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -6.988 -16.369 -6.473 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -8.186 -15.091 -6.498 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -6.047 -13.899 -7.787 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -5.894 -15.569 -8.295 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -7.388 -12.613 -8.908 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -8.680 -13.176 -9.973 1.00 2.22 H new ATOM 631 N LYS B 9 -7.890 -12.815 -4.701 1.00 0.57 N ATOM 632 CA LYS B 9 -8.340 -11.434 -4.589 1.00 0.58 C ATOM 633 C LYS B 9 -7.312 -10.590 -3.844 1.00 0.50 C ATOM 634 O LYS B 9 -7.026 -9.456 -4.231 1.00 0.59 O ATOM 635 CB LYS B 9 -9.692 -11.371 -3.874 1.00 0.64 C ATOM 636 CG LYS B 9 -10.814 -10.823 -4.742 1.00 1.01 C ATOM 637 CD LYS B 9 -11.703 -9.863 -3.967 1.00 1.26 C ATOM 638 CE LYS B 9 -13.172 -10.073 -4.298 1.00 1.86 C ATOM 639 NZ LYS B 9 -14.054 -9.180 -3.497 1.00 2.37 N ATOM 0 H LYS B 9 -8.503 -13.496 -4.253 1.00 0.57 H new ATOM 0 HA LYS B 9 -8.454 -11.030 -5.595 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.961 -12.371 -3.535 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -9.595 -10.749 -2.985 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -10.390 -10.310 -5.605 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -11.415 -11.648 -5.125 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.546 -10.003 -2.897 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.420 -8.836 -4.198 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -13.335 -9.887 -5.360 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -13.441 -11.112 -4.111 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -15.047 -9.354 -3.752 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.917 -9.374 -2.485 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.814 -8.187 -3.694 1.00 2.37 H new ATOM 653 N ILE B 10 -6.756 -11.151 -2.776 1.00 0.41 N ATOM 654 CA ILE B 10 -5.760 -10.440 -1.987 1.00 0.38 C ATOM 655 C ILE B 10 -4.451 -10.306 -2.746 1.00 0.36 C ATOM 656 O ILE B 10 -3.833 -9.245 -2.741 1.00 0.37 O ATOM 657 CB ILE B 10 -5.479 -11.122 -0.637 1.00 0.42 C ATOM 658 CG1 ILE B 10 -5.217 -12.619 -0.817 1.00 0.41 C ATOM 659 CG2 ILE B 10 -6.630 -10.891 0.324 1.00 0.54 C ATOM 660 CD1 ILE B 10 -4.714 -13.295 0.440 1.00 1.11 C ATOM 0 H ILE B 10 -6.976 -12.088 -2.440 1.00 0.41 H new ATOM 0 HA ILE B 10 -6.182 -9.453 -1.795 1.00 0.38 H new ATOM 0 HB ILE B 10 -4.579 -10.675 -0.214 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -6.138 -13.106 -1.139 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -4.487 -12.760 -1.614 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -6.415 -11.380 1.274 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.758 -9.821 0.488 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -7.545 -11.306 -0.098 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -4.549 -14.354 0.242 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -3.777 -12.834 0.751 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -5.454 -13.185 1.233 1.00 1.11 H new ATOM 672 N ASP B 11 -4.029 -11.382 -3.408 1.00 0.39 N ATOM 673 CA ASP B 11 -2.787 -11.363 -4.176 1.00 0.47 C ATOM 674 C ASP B 11 -2.740 -10.123 -5.059 1.00 0.48 C ATOM 675 O ASP B 11 -1.681 -9.528 -5.274 1.00 0.52 O ATOM 676 CB ASP B 11 -2.670 -12.624 -5.035 1.00 0.58 C ATOM 677 CG ASP B 11 -1.251 -12.870 -5.508 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.571 -11.891 -5.880 1.00 1.45 O ATOM 679 OD2 ASP B 11 -0.820 -14.042 -5.507 1.00 1.51 O ATOM 0 H ASP B 11 -4.526 -12.273 -3.428 1.00 0.39 H new ATOM 0 HA ASP B 11 -1.948 -11.337 -3.481 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -3.013 -13.485 -4.461 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -3.328 -12.534 -5.899 1.00 0.58 H new ATOM 684 N ASP B 12 -3.910 -9.725 -5.544 1.00 0.48 N ATOM 685 CA ASP B 12 -4.023 -8.543 -6.383 1.00 0.53 C ATOM 686 C ASP B 12 -3.739 -7.300 -5.558 1.00 0.49 C ATOM 687 O ASP B 12 -2.923 -6.458 -5.935 1.00 0.54 O ATOM 688 CB ASP B 12 -5.419 -8.457 -7.004 1.00 0.60 C ATOM 689 CG ASP B 12 -5.480 -9.093 -8.379 1.00 0.75 C ATOM 690 OD1 ASP B 12 -5.194 -10.304 -8.487 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.811 -8.379 -9.349 1.00 1.44 O ATOM 0 H ASP B 12 -4.793 -10.205 -5.369 1.00 0.48 H new ATOM 0 HA ASP B 12 -3.293 -8.613 -7.189 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -6.137 -8.948 -6.347 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.718 -7.411 -7.077 1.00 0.60 H new ATOM 696 N ILE B 13 -4.408 -7.202 -4.414 1.00 0.43 N ATOM 697 CA ILE B 13 -4.219 -6.072 -3.517 1.00 0.44 C ATOM 698 C ILE B 13 -2.762 -5.976 -3.083 1.00 0.42 C ATOM 699 O ILE B 13 -2.163 -4.908 -3.139 1.00 0.45 O ATOM 700 CB ILE B 13 -5.114 -6.185 -2.267 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.571 -6.420 -2.673 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.992 -4.931 -1.410 1.00 0.55 C ATOM 703 CD1 ILE B 13 -7.519 -6.519 -1.497 1.00 0.50 C ATOM 0 H ILE B 13 -5.085 -7.892 -4.088 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.500 -5.173 -4.065 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.779 -7.038 -1.677 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.894 -5.606 -3.322 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -6.633 -7.338 -3.257 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.630 -5.027 -0.532 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.956 -4.806 -1.094 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.302 -4.062 -1.990 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -8.533 -6.686 -1.860 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -7.221 -7.351 -0.858 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.486 -5.592 -0.924 1.00 0.50 H new ATOM 715 N ASP B 14 -2.196 -7.104 -2.658 1.00 0.40 N ATOM 716 CA ASP B 14 -0.805 -7.153 -2.217 1.00 0.43 C ATOM 717 C ASP B 14 0.116 -6.475 -3.225 1.00 0.46 C ATOM 718 O ASP B 14 1.116 -5.861 -2.852 1.00 0.48 O ATOM 719 CB ASP B 14 -0.368 -8.605 -2.008 1.00 0.44 C ATOM 720 CG ASP B 14 0.514 -8.775 -0.785 1.00 0.51 C ATOM 721 OD1 ASP B 14 0.501 -7.880 0.085 1.00 1.32 O ATOM 722 OD2 ASP B 14 1.215 -9.805 -0.699 1.00 1.13 O ATOM 0 H ASP B 14 -2.682 -7.999 -2.610 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.733 -6.615 -1.272 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -1.251 -9.236 -1.906 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.170 -8.950 -2.891 1.00 0.44 H new ATOM 727 N HIS B 15 -0.233 -6.580 -4.502 1.00 0.47 N ATOM 728 CA HIS B 15 0.560 -5.967 -5.557 1.00 0.52 C ATOM 729 C HIS B 15 0.348 -4.459 -5.571 1.00 0.53 C ATOM 730 O HIS B 15 1.226 -3.698 -5.978 1.00 0.56 O ATOM 731 CB HIS B 15 0.183 -6.557 -6.917 1.00 0.56 C ATOM 732 CG HIS B 15 1.187 -6.273 -7.990 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.228 -5.383 -7.830 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.310 -6.770 -9.244 1.00 1.01 C ATOM 735 CE1 HIS B 15 2.945 -5.342 -8.939 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.410 -6.175 -9.812 1.00 1.19 N ATOM 0 H HIS B 15 -1.058 -7.083 -4.830 1.00 0.47 H new ATOM 0 HA HIS B 15 1.612 -6.174 -5.361 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.066 -7.636 -6.816 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.785 -6.159 -7.221 1.00 0.56 H new ATOM 0 HD1 HIS B 15 2.415 -4.841 -6.987 1.00 0.92 H new ATOM 0 HD2 HIS B 15 0.663 -7.499 -9.710 1.00 1.01 H new ATOM 0 HE1 HIS B 15 3.820 -4.731 -9.103 1.00 1.12 H new ATOM 745 N GLU B 16 -0.829 -4.037 -5.123 1.00 0.52 N ATOM 746 CA GLU B 16 -1.165 -2.624 -5.082 1.00 0.56 C ATOM 747 C GLU B 16 -0.663 -1.983 -3.793 1.00 0.57 C ATOM 748 O GLU B 16 -0.247 -0.827 -3.784 1.00 0.64 O ATOM 749 CB GLU B 16 -2.678 -2.439 -5.208 1.00 0.58 C ATOM 750 CG GLU B 16 -3.309 -3.323 -6.270 1.00 0.59 C ATOM 751 CD GLU B 16 -4.813 -3.432 -6.120 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.316 -3.193 -5.001 1.00 1.99 O ATOM 753 OE2 GLU B 16 -5.489 -3.755 -7.119 1.00 2.03 O ATOM 0 H GLU B 16 -1.565 -4.656 -4.783 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.675 -2.131 -5.922 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.144 -2.652 -4.246 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.891 -1.396 -5.441 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -3.074 -2.923 -7.256 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.869 -4.319 -6.217 1.00 0.59 H new ATOM 760 N ILE B 17 -0.704 -2.746 -2.708 1.00 0.53 N ATOM 761 CA ILE B 17 -0.254 -2.264 -1.410 1.00 0.57 C ATOM 762 C ILE B 17 1.233 -1.934 -1.447 1.00 0.57 C ATOM 763 O ILE B 17 1.700 -1.029 -0.753 1.00 0.61 O ATOM 764 CB ILE B 17 -0.507 -3.308 -0.305 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.956 -3.799 -0.357 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.191 -2.722 1.063 1.00 0.66 C ATOM 767 CD1 ILE B 17 -2.137 -5.205 0.170 1.00 1.06 C ATOM 0 H ILE B 17 -1.047 -3.707 -2.703 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.825 -1.364 -1.184 1.00 0.57 H new ATOM 0 HB ILE B 17 0.152 -4.159 -0.475 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.582 -3.120 0.221 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.308 -3.758 -1.388 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.375 -3.473 1.832 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.855 -2.418 1.096 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.826 -1.855 1.243 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -3.188 -5.486 0.103 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.538 -5.896 -0.423 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.816 -5.248 1.211 1.00 1.06 H new ATOM 779 N ALA B 18 1.971 -2.678 -2.264 1.00 0.53 N ATOM 780 CA ALA B 18 3.408 -2.475 -2.402 1.00 0.55 C ATOM 781 C ALA B 18 3.709 -1.319 -3.351 1.00 0.55 C ATOM 782 O ALA B 18 4.640 -0.546 -3.127 1.00 0.57 O ATOM 783 CB ALA B 18 4.074 -3.753 -2.889 1.00 0.58 C ATOM 0 H ALA B 18 1.596 -3.430 -2.842 1.00 0.53 H new ATOM 0 HA ALA B 18 3.813 -2.219 -1.423 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.147 -3.589 -2.988 1.00 0.58 H new ATOM 0 HB2 ALA B 18 3.894 -4.553 -2.171 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.659 -4.034 -3.857 1.00 0.58 H new ATOM 789 N ASP B 19 2.917 -1.209 -4.414 1.00 0.55 N ATOM 790 CA ASP B 19 3.100 -0.147 -5.399 1.00 0.57 C ATOM 791 C ASP B 19 3.106 1.224 -4.730 1.00 0.55 C ATOM 792 O ASP B 19 3.931 2.080 -5.050 1.00 0.57 O ATOM 793 CB ASP B 19 1.995 -0.207 -6.456 1.00 0.61 C ATOM 794 CG ASP B 19 2.308 0.649 -7.667 1.00 0.93 C ATOM 795 OD1 ASP B 19 2.602 1.850 -7.485 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.258 0.121 -8.797 1.00 1.57 O ATOM 0 H ASP B 19 2.143 -1.842 -4.615 1.00 0.55 H new ATOM 0 HA ASP B 19 4.065 -0.298 -5.882 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.853 -1.241 -6.772 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.055 0.123 -6.014 1.00 0.61 H new ATOM 801 N LEU B 20 2.180 1.427 -3.798 1.00 0.52 N ATOM 802 CA LEU B 20 2.079 2.693 -3.082 1.00 0.52 C ATOM 803 C LEU B 20 3.243 2.867 -2.112 1.00 0.50 C ATOM 804 O LEU B 20 3.935 3.885 -2.132 1.00 0.50 O ATOM 805 CB LEU B 20 0.752 2.775 -2.325 1.00 0.57 C ATOM 806 CG LEU B 20 -0.473 2.292 -3.100 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.747 2.645 -2.350 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.497 2.887 -4.500 1.00 0.62 C ATOM 0 H LEU B 20 1.489 0.730 -3.521 1.00 0.52 H new ATOM 0 HA LEU B 20 2.119 3.497 -3.816 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.838 2.188 -1.411 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.587 3.810 -2.025 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.413 1.208 -3.193 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.611 2.294 -2.915 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.736 2.168 -1.370 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.809 3.726 -2.227 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.378 2.529 -5.033 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.531 3.974 -4.433 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.401 2.585 -5.039 1.00 0.62 H new ATOM 820 N GLN B 21 3.449 1.867 -1.259 1.00 0.51 N ATOM 821 CA GLN B 21 4.526 1.908 -0.273 1.00 0.52 C ATOM 822 C GLN B 21 5.866 2.213 -0.935 1.00 0.51 C ATOM 823 O GLN B 21 6.711 2.898 -0.359 1.00 0.51 O ATOM 824 CB GLN B 21 4.606 0.579 0.479 1.00 0.56 C ATOM 825 CG GLN B 21 5.032 0.726 1.931 1.00 0.88 C ATOM 826 CD GLN B 21 6.526 0.550 2.121 1.00 1.31 C ATOM 827 OE1 GLN B 21 7.204 -0.045 1.284 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.046 1.069 3.227 1.00 1.93 N ATOM 0 H GLN B 21 2.884 1.018 -1.230 1.00 0.51 H new ATOM 0 HA GLN B 21 4.304 2.707 0.434 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.632 0.091 0.442 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.310 -0.077 -0.033 1.00 0.56 H new ATOM 0 HG2 GLN B 21 4.737 1.710 2.295 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.503 -0.010 2.537 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.446 1.554 3.894 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.046 0.982 3.410 1.00 1.93 H new ATOM 837 N ALA B 22 6.054 1.701 -2.145 1.00 0.52 N ATOM 838 CA ALA B 22 7.293 1.918 -2.884 1.00 0.55 C ATOM 839 C ALA B 22 7.389 3.355 -3.387 1.00 0.54 C ATOM 840 O ALA B 22 8.482 3.906 -3.514 1.00 0.62 O ATOM 841 CB ALA B 22 7.391 0.941 -4.045 1.00 0.60 C ATOM 0 H ALA B 22 5.364 1.132 -2.636 1.00 0.52 H new ATOM 0 HA ALA B 22 8.128 1.744 -2.205 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.320 1.114 -4.588 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.378 -0.080 -3.663 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.545 1.088 -4.717 1.00 0.60 H new ATOM 847 N LYS B 23 6.239 3.955 -3.676 1.00 0.54 N ATOM 848 CA LYS B 23 6.193 5.327 -4.169 1.00 0.55 C ATOM 849 C LYS B 23 6.454 6.324 -3.043 1.00 0.49 C ATOM 850 O LYS B 23 7.068 7.369 -3.256 1.00 0.55 O ATOM 851 CB LYS B 23 4.835 5.611 -4.814 1.00 0.59 C ATOM 852 CG LYS B 23 4.872 5.614 -6.334 1.00 0.69 C ATOM 853 CD LYS B 23 3.744 4.783 -6.924 1.00 0.76 C ATOM 854 CE LYS B 23 2.566 5.654 -7.334 1.00 0.96 C ATOM 855 NZ LYS B 23 2.983 6.766 -8.232 1.00 1.43 N ATOM 0 H LYS B 23 5.325 3.512 -3.577 1.00 0.54 H new ATOM 0 HA LYS B 23 6.977 5.444 -4.917 1.00 0.55 H new ATOM 0 HB2 LYS B 23 4.119 4.861 -4.478 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.472 6.578 -4.466 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.798 6.639 -6.698 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.830 5.222 -6.676 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.111 4.233 -7.791 1.00 0.76 H new ATOM 0 HD3 LYS B 23 3.415 4.044 -6.194 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.819 5.041 -7.838 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.091 6.065 -6.443 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 2.200 7.007 -8.872 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 3.232 7.599 -7.661 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 3.808 6.470 -8.791 1.00 1.43 H new ATOM 869 N ARG B 24 5.977 5.996 -1.848 1.00 0.45 N ATOM 870 CA ARG B 24 6.154 6.865 -0.689 1.00 0.47 C ATOM 871 C ARG B 24 7.618 6.921 -0.259 1.00 0.52 C ATOM 872 O ARG B 24 8.144 7.993 0.042 1.00 0.60 O ATOM 873 CB ARG B 24 5.286 6.378 0.474 1.00 0.55 C ATOM 874 CG ARG B 24 5.454 7.197 1.744 1.00 1.05 C ATOM 875 CD ARG B 24 4.110 7.591 2.339 1.00 1.09 C ATOM 876 NE ARG B 24 4.151 8.918 2.949 1.00 1.29 N ATOM 877 CZ ARG B 24 4.826 9.202 4.060 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.519 8.256 4.683 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.810 10.435 4.549 1.00 2.12 N ATOM 0 H ARG B 24 5.465 5.135 -1.655 1.00 0.45 H new ATOM 0 HA ARG B 24 5.844 7.871 -0.973 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.239 6.404 0.171 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.530 5.337 0.688 1.00 0.55 H new ATOM 0 HG2 ARG B 24 6.022 6.622 2.476 1.00 1.05 H new ATOM 0 HG3 ARG B 24 6.033 8.094 1.525 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.349 7.574 1.559 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.815 6.856 3.088 1.00 1.09 H new ATOM 0 HE ARG B 24 3.632 9.671 2.497 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.536 7.307 4.310 1.00 2.28 H new ATOM 0 HH12 ARG B 24 6.035 8.479 5.534 1.00 2.28 H new ATOM 0 HH21 ARG B 24 4.280 11.165 4.073 1.00 2.12 H new ATOM 0 HH22 ARG B 24 5.327 10.653 5.401 1.00 2.12 H new ATOM 893 N THR B 25 8.269 5.763 -0.225 1.00 0.52 N ATOM 894 CA THR B 25 9.670 5.685 0.177 1.00 0.60 C ATOM 895 C THR B 25 10.576 6.368 -0.840 1.00 0.61 C ATOM 896 O THR B 25 11.306 7.299 -0.504 1.00 0.67 O ATOM 897 CB THR B 25 10.096 4.227 0.346 1.00 0.64 C ATOM 898 OG1 THR B 25 8.968 3.389 0.522 1.00 0.70 O ATOM 899 CG2 THR B 25 11.022 4.007 1.522 1.00 0.75 C ATOM 0 H THR B 25 7.850 4.866 -0.471 1.00 0.52 H new ATOM 0 HA THR B 25 9.769 6.203 1.131 1.00 0.60 H new ATOM 0 HB THR B 25 10.632 3.976 -0.569 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.475 3.322 -0.322 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.286 2.951 1.585 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.927 4.600 1.388 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.521 4.311 2.441 1.00 0.75 H new ATOM 907 N ARG B 26 10.527 5.901 -2.087 1.00 0.61 N ATOM 908 CA ARG B 26 11.351 6.474 -3.148 1.00 0.68 C ATOM 909 C ARG B 26 11.259 7.994 -3.133 1.00 0.64 C ATOM 910 O ARG B 26 12.233 8.693 -3.417 1.00 0.71 O ATOM 911 CB ARG B 26 10.930 5.926 -4.515 1.00 0.72 C ATOM 912 CG ARG B 26 9.516 6.311 -4.923 1.00 0.67 C ATOM 913 CD ARG B 26 9.507 7.167 -6.181 1.00 1.10 C ATOM 914 NE ARG B 26 9.965 6.425 -7.354 1.00 1.56 N ATOM 915 CZ ARG B 26 11.195 6.509 -7.862 1.00 2.14 C ATOM 916 NH1 ARG B 26 12.106 7.298 -7.302 1.00 2.60 N ATOM 917 NH2 ARG B 26 11.517 5.800 -8.935 1.00 2.89 N ATOM 0 H ARG B 26 9.928 5.131 -2.385 1.00 0.61 H new ATOM 0 HA ARG B 26 12.387 6.188 -2.968 1.00 0.68 H new ATOM 0 HB2 ARG B 26 11.627 6.287 -5.271 1.00 0.72 H new ATOM 0 HB3 ARG B 26 11.011 4.839 -4.501 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.928 5.409 -5.092 1.00 0.67 H new ATOM 0 HG3 ARG B 26 9.038 6.855 -4.109 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.498 7.539 -6.359 1.00 1.10 H new ATOM 0 HD3 ARG B 26 10.146 8.038 -6.031 1.00 1.10 H new ATOM 0 HE ARG B 26 9.301 5.803 -7.814 1.00 1.56 H new ATOM 0 HH11 ARG B 26 11.867 7.846 -6.476 1.00 2.60 H new ATOM 0 HH12 ARG B 26 13.044 7.355 -7.698 1.00 2.60 H new ATOM 0 HH21 ARG B 26 10.824 5.191 -9.371 1.00 2.89 H new ATOM 0 HH22 ARG B 26 12.457 5.863 -9.325 1.00 2.89 H new ATOM 931 N LEU B 27 10.084 8.502 -2.774 1.00 0.57 N ATOM 932 CA LEU B 27 9.872 9.937 -2.695 1.00 0.55 C ATOM 933 C LEU B 27 10.633 10.505 -1.506 1.00 0.56 C ATOM 934 O LEU B 27 11.260 11.558 -1.604 1.00 0.61 O ATOM 935 CB LEU B 27 8.380 10.255 -2.570 1.00 0.51 C ATOM 936 CG LEU B 27 7.707 10.726 -3.859 1.00 0.60 C ATOM 937 CD1 LEU B 27 7.719 9.620 -4.903 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.283 11.185 -3.582 1.00 1.34 C ATOM 0 H LEU B 27 9.268 7.940 -2.534 1.00 0.57 H new ATOM 0 HA LEU B 27 10.244 10.397 -3.610 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.863 9.364 -2.213 1.00 0.51 H new ATOM 0 HB3 LEU B 27 8.251 11.025 -1.809 1.00 0.51 H new ATOM 0 HG LEU B 27 8.270 11.573 -4.250 1.00 0.60 H new ATOM 0 HD11 LEU B 27 7.236 9.974 -5.814 1.00 1.38 H new ATOM 0 HD12 LEU B 27 8.749 9.340 -5.124 1.00 1.38 H new ATOM 0 HD13 LEU B 27 7.181 8.753 -4.520 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.820 11.517 -4.512 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.708 10.358 -3.166 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.299 12.010 -2.870 1.00 1.34 H new ATOM 950 N VAL B 28 10.585 9.787 -0.385 1.00 0.57 N ATOM 951 CA VAL B 28 11.282 10.214 0.821 1.00 0.63 C ATOM 952 C VAL B 28 12.775 10.337 0.560 1.00 0.73 C ATOM 953 O VAL B 28 13.391 11.352 0.883 1.00 0.79 O ATOM 954 CB VAL B 28 11.056 9.231 1.982 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.677 9.765 3.265 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.571 8.954 2.172 1.00 0.63 C ATOM 0 H VAL B 28 10.072 8.911 -0.289 1.00 0.57 H new ATOM 0 HA VAL B 28 10.875 11.186 1.100 1.00 0.63 H new ATOM 0 HB VAL B 28 11.546 8.289 1.734 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.506 9.055 4.075 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.749 9.901 3.121 1.00 0.77 H new ATOM 0 HG13 VAL B 28 11.221 10.722 3.519 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.434 8.256 2.998 1.00 0.63 H new ATOM 0 HG22 VAL B 28 9.052 9.887 2.395 1.00 0.63 H new ATOM 0 HG23 VAL B 28 9.162 8.520 1.259 1.00 0.63 H new ATOM 966 N GLN B 29 13.347 9.299 -0.041 1.00 0.80 N ATOM 967 CA GLN B 29 14.769 9.296 -0.364 1.00 0.92 C ATOM 968 C GLN B 29 15.127 10.561 -1.131 1.00 0.94 C ATOM 969 O GLN B 29 16.213 11.119 -0.967 1.00 1.02 O ATOM 970 CB GLN B 29 15.129 8.057 -1.187 1.00 1.05 C ATOM 971 CG GLN B 29 15.763 6.945 -0.368 1.00 1.34 C ATOM 972 CD GLN B 29 15.296 5.567 -0.796 1.00 1.63 C ATOM 973 OE1 GLN B 29 15.376 5.209 -1.970 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.804 4.786 0.159 1.00 1.99 N ATOM 0 H GLN B 29 12.849 8.451 -0.314 1.00 0.80 H new ATOM 0 HA GLN B 29 15.340 9.269 0.564 1.00 0.92 H new ATOM 0 HB2 GLN B 29 14.228 7.675 -1.666 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.815 8.347 -1.983 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.847 7.003 -0.462 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.526 7.094 0.685 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.756 5.124 1.120 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.474 3.848 -0.069 1.00 1.99 H new ATOM 983 N GLN B 30 14.192 11.016 -1.958 1.00 0.93 N ATOM 984 CA GLN B 30 14.388 12.226 -2.742 1.00 1.05 C ATOM 985 C GLN B 30 14.436 13.449 -1.831 1.00 1.03 C ATOM 986 O GLN B 30 15.101 14.438 -2.139 1.00 1.16 O ATOM 987 CB GLN B 30 13.262 12.384 -3.766 1.00 1.14 C ATOM 988 CG GLN B 30 13.634 13.265 -4.947 1.00 1.56 C ATOM 989 CD GLN B 30 12.418 13.805 -5.676 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.509 13.055 -6.031 1.00 2.32 O ATOM 991 NE2 GLN B 30 12.397 15.113 -5.902 1.00 2.39 N ATOM 0 H GLN B 30 13.290 10.563 -2.102 1.00 0.93 H new ATOM 0 HA GLN B 30 15.338 12.143 -3.270 1.00 1.05 H new ATOM 0 HB2 GLN B 30 12.976 11.399 -4.134 1.00 1.14 H new ATOM 0 HB3 GLN B 30 12.388 12.805 -3.270 1.00 1.14 H new ATOM 0 HG2 GLN B 30 14.243 14.098 -4.597 1.00 1.56 H new ATOM 0 HG3 GLN B 30 14.247 12.693 -5.644 1.00 1.56 H new ATOM 0 HE21 GLN B 30 13.173 15.697 -5.590 1.00 2.39 H new ATOM 0 HE22 GLN B 30 11.605 15.534 -6.388 1.00 2.39 H new ATOM 1000 N HIS B 31 13.732 13.372 -0.702 1.00 0.92 N ATOM 1001 CA HIS B 31 13.705 14.475 0.254 1.00 1.01 C ATOM 1002 C HIS B 31 13.740 13.954 1.691 1.00 1.11 C ATOM 1003 O HIS B 31 12.717 13.916 2.374 1.00 1.33 O ATOM 1004 CB HIS B 31 12.465 15.348 0.038 1.00 1.26 C ATOM 1005 CG HIS B 31 11.171 14.638 0.294 1.00 1.85 C ATOM 1006 ND1 HIS B 31 10.624 13.734 -0.588 1.00 1.98 N ATOM 1007 CD2 HIS B 31 10.315 14.703 1.342 1.00 2.73 C ATOM 1008 CE1 HIS B 31 9.488 13.274 -0.097 1.00 2.71 C ATOM 1009 NE2 HIS B 31 9.278 13.845 1.075 1.00 3.18 N ATOM 0 H HIS B 31 13.176 12.561 -0.429 1.00 0.92 H new ATOM 0 HA HIS B 31 14.594 15.084 0.087 1.00 1.01 H new ATOM 0 HB2 HIS B 31 12.527 16.218 0.692 1.00 1.26 H new ATOM 0 HB3 HIS B 31 12.468 15.719 -0.987 1.00 1.26 H new ATOM 0 HD1 HIS B 31 11.033 13.462 -1.482 1.00 1.98 H new ATOM 0 HD2 HIS B 31 10.428 15.316 2.224 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.840 12.553 -0.573 1.00 2.71 H new