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= -0.181 X(o=-0.18,f=-0.44) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.168 X(o=-0.17,f=-0.41) USER MOD Single : A 21 GLN : amide:sc= -0.518 K(o=-0.52,f=-1.9) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0176 USER MOD Single : B 8 GLN : amide:sc= -0.0349 K(o=-0.035,f=-1.7!) USER MOD Single : B 9 LYS NZ :NH3+ 147:sc= -0.0387 (180deg=-1.28) USER MOD Single : B 15 HIS : no HE2:sc= 0.0373 K(o=0.037,f=-0.59) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0226) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.251 USER MOD Single : B 29 GLN : amide:sc= -0.463 X(o=-0.46,f=-0.056) USER MOD Single : B 30 GLN : amide:sc= -0.332 K(o=-0.33,f=-2.4!) USER MOD Single : B 31 HIS : no HE2:sc= -2.75 K(o=-2.7,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.984 16.759 0.789 1.00 0.66 N ATOM 72 CA GLU A 7 5.631 16.103 2.043 1.00 0.63 C ATOM 73 C GLU A 7 4.119 15.939 2.165 1.00 0.59 C ATOM 74 O GLU A 7 3.635 15.059 2.873 1.00 0.56 O ATOM 75 CB GLU A 7 6.168 16.903 3.231 1.00 0.76 C ATOM 76 CG GLU A 7 5.863 16.271 4.579 1.00 0.78 C ATOM 77 CD GLU A 7 6.953 16.525 5.602 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.945 15.766 5.613 1.00 1.96 O ATOM 79 OE2 GLU A 7 6.814 17.483 6.391 1.00 2.15 O ATOM 0 HA GLU A 7 6.086 15.113 2.047 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.247 17.012 3.126 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.742 17.906 3.205 1.00 0.76 H new ATOM 0 HG2 GLU A 7 4.918 16.664 4.955 1.00 0.78 H new ATOM 0 HG3 GLU A 7 5.733 15.196 4.451 1.00 0.78 H new ATOM 86 N GLN A 8 3.378 16.787 1.459 1.00 0.64 N ATOM 87 CA GLN A 8 1.925 16.726 1.479 1.00 0.64 C ATOM 88 C GLN A 8 1.436 15.633 0.536 1.00 0.58 C ATOM 89 O GLN A 8 0.520 14.874 0.860 1.00 0.60 O ATOM 90 CB GLN A 8 1.331 18.075 1.072 1.00 0.74 C ATOM 91 CG GLN A 8 -0.060 18.322 1.632 1.00 1.08 C ATOM 92 CD GLN A 8 -0.065 18.459 3.142 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.788 19.135 3.718 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.028 17.817 3.792 1.00 2.21 N ATOM 0 H GLN A 8 3.762 17.524 0.867 1.00 0.64 H new ATOM 0 HA GLN A 8 1.598 16.493 2.492 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.995 18.871 1.408 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.291 18.131 -0.016 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.471 19.228 1.187 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.715 17.500 1.343 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.714 17.268 3.274 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.082 17.873 4.809 1.00 2.21 H new ATOM 103 N LYS A 9 2.066 15.557 -0.630 1.00 0.56 N ATOM 104 CA LYS A 9 1.713 14.557 -1.627 1.00 0.54 C ATOM 105 C LYS A 9 1.924 13.151 -1.078 1.00 0.47 C ATOM 106 O LYS A 9 1.155 12.238 -1.375 1.00 0.52 O ATOM 107 CB LYS A 9 2.543 14.756 -2.897 1.00 0.59 C ATOM 108 CG LYS A 9 1.826 15.552 -3.975 1.00 0.86 C ATOM 109 CD LYS A 9 2.778 15.976 -5.082 1.00 1.16 C ATOM 110 CE LYS A 9 3.190 17.433 -4.935 1.00 1.65 C ATOM 111 NZ LYS A 9 2.321 18.339 -5.735 1.00 2.42 N ATOM 0 H LYS A 9 2.826 16.178 -0.908 1.00 0.56 H new ATOM 0 HA LYS A 9 0.658 14.677 -1.873 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.471 15.265 -2.638 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.816 13.780 -3.299 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.020 14.951 -4.397 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.366 16.435 -3.531 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.665 15.342 -5.063 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.301 15.828 -6.051 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.143 17.719 -3.884 1.00 1.65 H new ATOM 0 HE3 LYS A 9 4.226 17.551 -5.252 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.634 19.322 -5.608 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 2.385 18.083 -6.741 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 1.336 18.246 -5.416 1.00 2.42 H new ATOM 125 N ILE A 10 2.968 12.985 -0.271 1.00 0.42 N ATOM 126 CA ILE A 10 3.267 11.686 0.318 1.00 0.38 C ATOM 127 C ILE A 10 2.216 11.297 1.346 1.00 0.38 C ATOM 128 O ILE A 10 1.749 10.160 1.364 1.00 0.38 O ATOM 129 CB ILE A 10 4.649 11.648 0.987 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.828 12.802 1.974 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.748 11.666 -0.059 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.098 12.699 2.789 1.00 0.95 C ATOM 0 H ILE A 10 3.616 13.729 -0.012 1.00 0.42 H new ATOM 0 HA ILE A 10 3.263 10.974 -0.507 1.00 0.38 H new ATOM 0 HB ILE A 10 4.718 10.718 1.551 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.832 13.744 1.425 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.972 12.830 2.649 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.720 11.639 0.434 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.646 10.797 -0.709 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.669 12.576 -0.654 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.164 13.548 3.469 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.087 11.773 3.364 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.960 12.701 2.122 1.00 0.95 H new ATOM 144 N ASP A 11 1.837 12.247 2.199 1.00 0.41 N ATOM 145 CA ASP A 11 0.828 11.989 3.219 1.00 0.46 C ATOM 146 C ASP A 11 -0.389 11.336 2.583 1.00 0.46 C ATOM 147 O ASP A 11 -1.044 10.477 3.180 1.00 0.50 O ATOM 148 CB ASP A 11 0.424 13.290 3.915 1.00 0.54 C ATOM 149 CG ASP A 11 -0.077 13.060 5.327 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.574 12.297 6.072 1.00 1.32 O ATOM 151 OD2 ASP A 11 -1.122 13.641 5.689 1.00 1.48 O ATOM 0 H ASP A 11 2.212 13.196 2.203 1.00 0.41 H new ATOM 0 HA ASP A 11 1.248 11.315 3.966 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.279 13.965 3.942 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.354 13.784 3.333 1.00 0.54 H new ATOM 156 N ASP A 12 -0.663 11.733 1.347 1.00 0.46 N ATOM 157 CA ASP A 12 -1.780 11.177 0.602 1.00 0.51 C ATOM 158 C ASP A 12 -1.499 9.718 0.279 1.00 0.48 C ATOM 159 O ASP A 12 -2.344 8.848 0.481 1.00 0.52 O ATOM 160 CB ASP A 12 -2.013 11.968 -0.688 1.00 0.56 C ATOM 161 CG ASP A 12 -3.486 12.143 -1.001 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.128 11.153 -1.411 1.00 1.28 O ATOM 163 OD2 ASP A 12 -3.999 13.269 -0.835 1.00 1.41 O ATOM 0 H ASP A 12 -0.126 12.438 0.841 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.681 11.245 1.212 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.544 12.948 -0.600 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.526 11.456 -1.518 1.00 0.56 H new ATOM 168 N ILE A 13 -0.287 9.459 -0.204 1.00 0.43 N ATOM 169 CA ILE A 13 0.127 8.106 -0.539 1.00 0.44 C ATOM 170 C ILE A 13 0.071 7.212 0.691 1.00 0.44 C ATOM 171 O ILE A 13 -0.511 6.134 0.655 1.00 0.47 O ATOM 172 CB ILE A 13 1.557 8.078 -1.116 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.696 9.098 -2.249 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.902 6.678 -1.606 1.00 0.48 C ATOM 175 CD1 ILE A 13 3.051 9.071 -2.926 1.00 0.47 C ATOM 0 H ILE A 13 0.424 10.171 -0.371 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.564 7.736 -1.297 1.00 0.44 H new ATOM 0 HB ILE A 13 2.258 8.348 -0.326 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.923 8.909 -2.994 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.518 10.097 -1.851 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.914 6.673 -2.011 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.840 5.976 -0.774 1.00 0.48 H new ATOM 0 HG23 ILE A 13 1.199 6.381 -2.384 1.00 0.48 H new ATOM 0 HD11 ILE A 13 3.077 9.820 -3.718 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.828 9.290 -2.194 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.224 8.084 -3.354 1.00 0.47 H new ATOM 187 N ASP A 14 0.674 7.675 1.785 1.00 0.43 N ATOM 188 CA ASP A 14 0.688 6.918 3.034 1.00 0.47 C ATOM 189 C ASP A 14 -0.710 6.427 3.394 1.00 0.51 C ATOM 190 O ASP A 14 -0.871 5.364 3.993 1.00 0.55 O ATOM 191 CB ASP A 14 1.246 7.779 4.168 1.00 0.49 C ATOM 192 CG ASP A 14 1.900 6.949 5.256 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.561 5.944 4.920 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.750 7.305 6.444 1.00 1.26 O ATOM 0 H ASP A 14 1.159 8.571 1.831 1.00 0.43 H new ATOM 0 HA ASP A 14 1.331 6.049 2.894 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.975 8.481 3.763 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.440 8.371 4.601 1.00 0.49 H new ATOM 199 N HIS A 15 -1.721 7.202 3.014 1.00 0.51 N ATOM 200 CA HIS A 15 -3.103 6.836 3.289 1.00 0.56 C ATOM 201 C HIS A 15 -3.553 5.730 2.346 1.00 0.57 C ATOM 202 O HIS A 15 -4.428 4.930 2.677 1.00 0.62 O ATOM 203 CB HIS A 15 -4.016 8.052 3.138 1.00 0.59 C ATOM 204 CG HIS A 15 -5.338 7.895 3.823 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.528 7.074 4.914 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.541 8.462 3.567 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.789 7.139 5.298 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.426 7.975 4.498 1.00 1.11 N ATOM 0 H HIS A 15 -1.608 8.085 2.516 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.166 6.474 4.315 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.509 8.929 3.540 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.185 8.240 2.078 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.763 9.166 2.778 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.226 6.600 6.126 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.414 8.219 4.561 1.00 1.11 H new ATOM 217 N GLU A 16 -2.944 5.694 1.166 1.00 0.54 N ATOM 218 CA GLU A 16 -3.273 4.691 0.166 1.00 0.57 C ATOM 219 C GLU A 16 -2.483 3.409 0.404 1.00 0.57 C ATOM 220 O GLU A 16 -2.999 2.308 0.222 1.00 0.63 O ATOM 221 CB GLU A 16 -2.986 5.232 -1.236 1.00 0.56 C ATOM 222 CG GLU A 16 -3.467 6.658 -1.444 1.00 0.57 C ATOM 223 CD GLU A 16 -2.778 7.342 -2.609 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.448 6.649 -3.593 1.00 2.07 O ATOM 225 OE2 GLU A 16 -2.569 8.572 -2.536 1.00 1.99 O ATOM 0 H GLU A 16 -2.218 6.351 0.880 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.335 4.460 0.249 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -1.913 5.188 -1.421 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.463 4.585 -1.972 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.543 6.653 -1.615 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.292 7.233 -0.535 1.00 0.57 H new ATOM 232 N ILE A 17 -1.230 3.563 0.820 1.00 0.54 N ATOM 233 CA ILE A 17 -0.365 2.423 1.092 1.00 0.57 C ATOM 234 C ILE A 17 -0.956 1.556 2.198 1.00 0.59 C ATOM 235 O ILE A 17 -0.795 0.334 2.203 1.00 0.62 O ATOM 236 CB ILE A 17 1.050 2.873 1.517 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.597 3.929 0.554 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.990 1.679 1.581 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.635 4.832 1.182 1.00 0.94 C ATOM 0 H ILE A 17 -0.791 4.470 0.976 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.291 1.849 0.168 1.00 0.57 H new ATOM 0 HB ILE A 17 0.982 3.318 2.510 1.00 0.59 H new ATOM 0 HG12 ILE A 17 2.035 3.430 -0.310 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.771 4.538 0.186 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.983 2.013 1.882 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.614 0.959 2.307 1.00 0.66 H new ATOM 0 HG23 ILE A 17 2.048 1.208 0.600 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.981 5.557 0.445 1.00 0.94 H new ATOM 0 HD12 ILE A 17 2.195 5.358 2.029 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.479 4.233 1.525 1.00 0.94 H new ATOM 251 N ALA A 18 -1.638 2.205 3.136 1.00 0.58 N ATOM 252 CA ALA A 18 -2.257 1.511 4.259 1.00 0.61 C ATOM 253 C ALA A 18 -3.598 0.901 3.864 1.00 0.62 C ATOM 254 O ALA A 18 -3.954 -0.186 4.318 1.00 0.66 O ATOM 255 CB ALA A 18 -2.435 2.467 5.430 1.00 0.65 C ATOM 0 H ALA A 18 -1.776 3.216 3.140 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.597 0.697 4.559 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -2.898 1.939 6.264 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.462 2.850 5.738 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.072 3.298 5.128 1.00 0.65 H new ATOM 261 N ASP A 19 -4.338 1.607 3.014 1.00 0.61 N ATOM 262 CA ASP A 19 -5.641 1.132 2.560 1.00 0.64 C ATOM 263 C ASP A 19 -5.529 -0.261 1.951 1.00 0.61 C ATOM 264 O ASP A 19 -6.326 -1.151 2.255 1.00 0.66 O ATOM 265 CB ASP A 19 -6.232 2.103 1.535 1.00 0.66 C ATOM 266 CG ASP A 19 -7.742 2.200 1.635 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.234 2.819 2.602 1.00 1.64 O ATOM 268 OD2 ASP A 19 -8.432 1.657 0.747 1.00 1.79 O ATOM 0 H ASP A 19 -4.058 2.508 2.626 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.303 1.079 3.425 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.797 3.091 1.682 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -5.957 1.779 0.531 1.00 0.66 H new ATOM 273 N LEU A 20 -4.532 -0.446 1.094 1.00 0.56 N ATOM 274 CA LEU A 20 -4.311 -1.732 0.446 1.00 0.54 C ATOM 275 C LEU A 20 -3.879 -2.784 1.460 1.00 0.52 C ATOM 276 O LEU A 20 -4.452 -3.872 1.521 1.00 0.50 O ATOM 277 CB LEU A 20 -3.255 -1.601 -0.652 1.00 0.58 C ATOM 278 CG LEU A 20 -3.388 -0.363 -1.542 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.498 -0.496 -2.767 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.838 -0.148 -1.957 1.00 0.62 C ATOM 0 H LEU A 20 -3.864 0.279 0.832 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.252 -2.050 -0.003 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.270 -1.589 -0.186 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.299 -2.489 -1.283 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.066 0.507 -0.970 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.603 0.392 -3.391 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.459 -0.598 -2.453 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.793 -1.377 -3.337 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.908 0.737 -2.589 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.191 -1.018 -2.511 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.454 -0.009 -1.069 1.00 0.62 H new ATOM 292 N GLN A 21 -2.864 -2.454 2.254 1.00 0.54 N ATOM 293 CA GLN A 21 -2.355 -3.374 3.267 1.00 0.55 C ATOM 294 C GLN A 21 -3.487 -3.913 4.136 1.00 0.53 C ATOM 295 O GLN A 21 -3.450 -5.060 4.580 1.00 0.53 O ATOM 296 CB GLN A 21 -1.311 -2.677 4.142 1.00 0.60 C ATOM 297 CG GLN A 21 -0.353 -3.637 4.828 1.00 0.87 C ATOM 298 CD GLN A 21 1.101 -3.318 4.539 1.00 1.25 C ATOM 299 OE1 GLN A 21 1.685 -3.832 3.585 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.695 -2.465 5.367 1.00 1.74 N ATOM 0 H GLN A 21 -2.378 -1.558 2.216 1.00 0.54 H new ATOM 0 HA GLN A 21 -1.887 -4.214 2.754 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.738 -1.983 3.527 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.822 -2.084 4.900 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.521 -3.604 5.904 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.569 -4.654 4.502 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.173 -2.062 6.145 1.00 1.74 H new ATOM 0 HE22 GLN A 21 2.673 -2.213 5.224 1.00 1.74 H new ATOM 309 N ALA A 22 -4.494 -3.079 4.367 1.00 0.55 N ATOM 310 CA ALA A 22 -5.640 -3.472 5.178 1.00 0.57 C ATOM 311 C ALA A 22 -6.528 -4.453 4.422 1.00 0.55 C ATOM 312 O ALA A 22 -7.172 -5.314 5.022 1.00 0.65 O ATOM 313 CB ALA A 22 -6.438 -2.245 5.593 1.00 0.65 C ATOM 0 H ALA A 22 -4.540 -2.127 4.004 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.271 -3.969 6.075 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.291 -2.553 6.198 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.803 -1.577 6.175 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.793 -1.724 4.704 1.00 0.65 H new ATOM 319 N LYS A 23 -6.557 -4.317 3.099 1.00 0.53 N ATOM 320 CA LYS A 23 -7.365 -5.192 2.259 1.00 0.55 C ATOM 321 C LYS A 23 -6.805 -6.610 2.248 1.00 0.50 C ATOM 322 O LYS A 23 -7.553 -7.581 2.139 1.00 0.57 O ATOM 323 CB LYS A 23 -7.427 -4.646 0.831 1.00 0.61 C ATOM 324 CG LYS A 23 -8.282 -3.397 0.692 1.00 0.70 C ATOM 325 CD LYS A 23 -7.681 -2.417 -0.302 1.00 0.79 C ATOM 326 CE LYS A 23 -8.749 -1.783 -1.177 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.224 -2.715 -2.238 1.00 1.53 N ATOM 0 H LYS A 23 -6.030 -3.609 2.587 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.372 -5.223 2.675 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.415 -4.423 0.492 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.820 -5.420 0.172 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.285 -3.676 0.368 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.383 -2.914 1.664 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -7.140 -1.638 0.236 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -6.955 -2.934 -0.930 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -9.592 -1.479 -0.557 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.351 -0.880 -1.639 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.952 -2.245 -2.813 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -8.424 -2.986 -2.845 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.628 -3.566 -1.797 1.00 1.53 H new ATOM 341 N ARG A 24 -5.486 -6.725 2.360 1.00 0.46 N ATOM 342 CA ARG A 24 -4.830 -8.029 2.359 1.00 0.50 C ATOM 343 C ARG A 24 -5.101 -8.779 3.661 1.00 0.52 C ATOM 344 O ARG A 24 -5.423 -9.966 3.649 1.00 0.60 O ATOM 345 CB ARG A 24 -3.323 -7.864 2.158 1.00 0.61 C ATOM 346 CG ARG A 24 -2.855 -8.232 0.759 1.00 1.15 C ATOM 347 CD ARG A 24 -1.385 -8.619 0.744 1.00 1.41 C ATOM 348 NE ARG A 24 -1.189 -10.010 0.340 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.152 -10.757 0.716 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.794 -10.251 1.500 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.058 -12.013 0.303 1.00 2.74 N ATOM 0 H ARG A 24 -4.850 -5.933 2.453 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.240 -8.612 1.534 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.048 -6.830 2.364 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.797 -8.485 2.884 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.454 -9.061 0.381 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.017 -7.389 0.087 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.845 -7.964 0.061 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.960 -8.466 1.736 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.890 -10.435 -0.267 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.729 -9.284 1.818 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.585 -10.829 1.783 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.779 -12.406 -0.302 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.735 -12.586 0.590 1.00 2.74 H new ATOM 365 N THR A 25 -4.962 -8.078 4.782 1.00 0.53 N ATOM 366 CA THR A 25 -5.183 -8.678 6.093 1.00 0.60 C ATOM 367 C THR A 25 -6.613 -9.182 6.237 1.00 0.59 C ATOM 368 O THR A 25 -6.841 -10.344 6.570 1.00 0.67 O ATOM 369 CB THR A 25 -4.886 -7.665 7.195 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.041 -6.633 6.717 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.223 -8.277 8.410 1.00 0.81 C ATOM 0 H THR A 25 -4.697 -7.093 4.809 1.00 0.53 H new ATOM 0 HA THR A 25 -4.506 -9.527 6.187 1.00 0.60 H new ATOM 0 HB THR A 25 -5.858 -7.272 7.492 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.865 -5.994 7.439 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.040 -7.502 9.154 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.875 -9.041 8.834 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.276 -8.730 8.118 1.00 0.81 H new ATOM 379 N ARG A 26 -7.576 -8.298 5.987 1.00 0.56 N ATOM 380 CA ARG A 26 -8.986 -8.657 6.094 1.00 0.61 C ATOM 381 C ARG A 26 -9.272 -9.927 5.303 1.00 0.58 C ATOM 382 O ARG A 26 -9.922 -10.851 5.796 1.00 0.65 O ATOM 383 CB ARG A 26 -9.869 -7.512 5.594 1.00 0.64 C ATOM 384 CG ARG A 26 -9.648 -7.162 4.132 1.00 0.59 C ATOM 385 CD ARG A 26 -10.501 -5.978 3.708 1.00 1.02 C ATOM 386 NE ARG A 26 -10.232 -4.792 4.520 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.058 -3.752 4.608 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.204 -3.747 3.938 1.00 2.38 N ATOM 389 NH2 ARG A 26 -10.738 -2.715 5.369 1.00 2.54 N ATOM 0 H ARG A 26 -7.406 -7.331 5.710 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.216 -8.840 7.144 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.915 -7.782 5.739 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.680 -6.628 6.202 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.596 -6.931 3.967 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.886 -8.025 3.510 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.310 -5.751 2.659 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.555 -6.242 3.790 1.00 1.02 H new ATOM 0 HE ARG A 26 -9.361 -4.760 5.050 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.456 -4.543 3.352 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.833 -2.947 4.009 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -9.859 -2.714 5.887 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -11.371 -1.918 5.437 1.00 2.54 H new ATOM 403 N LEU A 27 -8.762 -9.974 4.078 1.00 0.51 N ATOM 404 CA LEU A 27 -8.948 -11.140 3.230 1.00 0.51 C ATOM 405 C LEU A 27 -8.347 -12.369 3.899 1.00 0.53 C ATOM 406 O LEU A 27 -8.900 -13.466 3.813 1.00 0.59 O ATOM 407 CB LEU A 27 -8.306 -10.918 1.858 1.00 0.47 C ATOM 408 CG LEU A 27 -9.276 -10.500 0.750 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.377 -8.986 0.671 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.835 -11.077 -0.587 1.00 1.35 C ATOM 0 H LEU A 27 -8.220 -9.222 3.654 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.017 -11.299 3.087 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.536 -10.153 1.954 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.806 -11.838 1.554 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.263 -10.896 0.988 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.071 -8.709 -0.122 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -9.738 -8.595 1.622 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.394 -8.566 0.456 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.535 -10.771 -1.364 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.838 -10.709 -0.831 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.815 -12.165 -0.525 1.00 1.35 H new ATOM 599 N GLU B 7 -6.675 -16.307 -1.228 1.00 0.60 N ATOM 600 CA GLU B 7 -5.217 -16.238 -1.217 1.00 0.59 C ATOM 601 C GLU B 7 -4.696 -15.649 -2.521 1.00 0.57 C ATOM 602 O GLU B 7 -3.675 -14.963 -2.542 1.00 0.53 O ATOM 603 CB GLU B 7 -4.621 -17.629 -0.998 1.00 0.75 C ATOM 604 CG GLU B 7 -3.315 -17.618 -0.220 1.00 0.78 C ATOM 605 CD GLU B 7 -2.105 -17.821 -1.110 1.00 1.29 C ATOM 606 OE1 GLU B 7 -1.768 -18.990 -1.397 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.493 -16.812 -1.521 1.00 1.94 O ATOM 0 HA GLU B 7 -4.913 -15.589 -0.396 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.346 -18.246 -0.466 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.453 -18.099 -1.967 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -3.218 -16.669 0.307 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.341 -18.402 0.537 1.00 0.78 H new ATOM 614 N GLN B 8 -5.410 -15.916 -3.608 1.00 0.64 N ATOM 615 CA GLN B 8 -5.027 -15.404 -4.914 1.00 0.69 C ATOM 616 C GLN B 8 -5.408 -13.935 -5.037 1.00 0.63 C ATOM 617 O GLN B 8 -4.660 -13.127 -5.590 1.00 0.67 O ATOM 618 CB GLN B 8 -5.702 -16.214 -6.021 1.00 0.82 C ATOM 619 CG GLN B 8 -4.838 -16.390 -7.260 1.00 1.18 C ATOM 620 CD GLN B 8 -3.804 -17.487 -7.099 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.856 -18.271 -6.150 1.00 2.16 O ATOM 622 NE2 GLN B 8 -2.857 -17.550 -8.028 1.00 2.22 N ATOM 0 H GLN B 8 -6.257 -16.484 -3.609 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.946 -15.498 -5.020 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.967 -17.197 -5.631 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.632 -15.722 -6.304 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.476 -16.620 -8.114 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.333 -15.450 -7.483 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -2.852 -16.880 -8.797 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -2.135 -18.268 -7.972 1.00 2.22 H new ATOM 631 N LYS B 9 -6.579 -13.597 -4.508 1.00 0.57 N ATOM 632 CA LYS B 9 -7.069 -12.228 -4.547 1.00 0.58 C ATOM 633 C LYS B 9 -6.146 -11.302 -3.763 1.00 0.50 C ATOM 634 O LYS B 9 -5.922 -10.156 -4.155 1.00 0.59 O ATOM 635 CB LYS B 9 -8.489 -12.155 -3.981 1.00 0.64 C ATOM 636 CG LYS B 9 -9.423 -11.272 -4.794 1.00 1.01 C ATOM 637 CD LYS B 9 -9.709 -9.954 -4.086 1.00 1.26 C ATOM 638 CE LYS B 9 -11.185 -9.809 -3.751 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.394 -9.175 -2.420 1.00 2.37 N ATOM 0 H LYS B 9 -7.206 -14.256 -4.046 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.085 -11.901 -5.587 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.904 -13.162 -3.933 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.445 -11.779 -2.959 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -8.979 -11.073 -5.769 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -10.360 -11.800 -4.973 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -9.120 -9.896 -3.171 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -9.396 -9.124 -4.720 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.674 -9.210 -4.519 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.658 -10.791 -3.763 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.262 -8.602 -2.441 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -11.484 -9.914 -1.694 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -10.582 -8.566 -2.194 1.00 2.37 H new ATOM 653 N ILE B 10 -5.610 -11.805 -2.655 1.00 0.41 N ATOM 654 CA ILE B 10 -4.711 -11.012 -1.828 1.00 0.38 C ATOM 655 C ILE B 10 -3.367 -10.812 -2.510 1.00 0.36 C ATOM 656 O ILE B 10 -2.828 -9.707 -2.516 1.00 0.37 O ATOM 657 CB ILE B 10 -4.472 -11.641 -0.443 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.093 -13.117 -0.559 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.700 -11.470 0.435 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.668 -13.730 0.757 1.00 1.11 C ATOM 0 H ILE B 10 -5.781 -12.750 -2.312 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.205 -10.050 -1.691 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.635 -11.121 0.022 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.943 -13.673 -0.954 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.282 -13.221 -1.279 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.515 -11.920 1.411 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.913 -10.408 0.559 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.554 -11.959 -0.034 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.413 -14.779 0.604 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.799 -13.197 1.143 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.486 -13.657 1.474 1.00 1.11 H new ATOM 672 N ASP B 11 -2.828 -11.880 -3.096 1.00 0.39 N ATOM 673 CA ASP B 11 -1.546 -11.796 -3.789 1.00 0.47 C ATOM 674 C ASP B 11 -1.556 -10.615 -4.748 1.00 0.48 C ATOM 675 O ASP B 11 -0.547 -9.928 -4.934 1.00 0.52 O ATOM 676 CB ASP B 11 -1.264 -13.092 -4.552 1.00 0.58 C ATOM 677 CG ASP B 11 0.206 -13.461 -4.541 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.820 -13.421 -3.455 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.743 -13.790 -5.620 1.00 1.45 O ATOM 0 H ASP B 11 -3.256 -12.806 -3.105 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.756 -11.651 -3.052 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.843 -13.903 -4.111 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.601 -12.984 -5.583 1.00 0.58 H new ATOM 684 N ASP B 12 -2.723 -10.366 -5.331 1.00 0.48 N ATOM 685 CA ASP B 12 -2.890 -9.252 -6.250 1.00 0.53 C ATOM 686 C ASP B 12 -2.727 -7.947 -5.490 1.00 0.49 C ATOM 687 O ASP B 12 -2.010 -7.041 -5.918 1.00 0.54 O ATOM 688 CB ASP B 12 -4.265 -9.307 -6.918 1.00 0.60 C ATOM 689 CG ASP B 12 -4.233 -10.035 -8.247 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.133 -11.280 -8.239 1.00 1.44 O ATOM 691 OD2 ASP B 12 -4.307 -9.361 -9.296 1.00 1.32 O ATOM 0 H ASP B 12 -3.566 -10.921 -5.182 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.131 -9.316 -7.030 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.970 -9.804 -6.252 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.632 -8.292 -7.071 1.00 0.60 H new ATOM 696 N ILE B 13 -3.384 -7.871 -4.338 1.00 0.43 N ATOM 697 CA ILE B 13 -3.304 -6.692 -3.494 1.00 0.44 C ATOM 698 C ILE B 13 -1.865 -6.458 -3.053 1.00 0.42 C ATOM 699 O ILE B 13 -1.359 -5.345 -3.136 1.00 0.45 O ATOM 700 CB ILE B 13 -4.201 -6.828 -2.247 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.622 -7.224 -2.653 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.208 -5.527 -1.454 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.590 -7.288 -1.491 1.00 0.50 C ATOM 0 H ILE B 13 -3.978 -8.614 -3.970 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.654 -5.843 -4.082 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.796 -7.614 -1.610 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -5.994 -6.508 -3.386 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.593 -8.197 -3.144 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.845 -5.639 -0.577 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.193 -5.289 -1.137 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.591 -4.721 -2.080 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.577 -7.575 -1.855 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.242 -8.025 -0.767 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.650 -6.310 -1.013 1.00 0.50 H new ATOM 715 N ASP B 14 -1.209 -7.521 -2.592 1.00 0.40 N ATOM 716 CA ASP B 14 0.178 -7.436 -2.144 1.00 0.43 C ATOM 717 C ASP B 14 1.037 -6.696 -3.163 1.00 0.46 C ATOM 718 O ASP B 14 1.994 -6.010 -2.801 1.00 0.48 O ATOM 719 CB ASP B 14 0.747 -8.837 -1.905 1.00 0.44 C ATOM 720 CG ASP B 14 1.768 -8.862 -0.785 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.574 -8.137 0.213 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.761 -9.609 -0.905 1.00 1.13 O ATOM 0 H ASP B 14 -1.617 -8.453 -2.519 1.00 0.40 H new ATOM 0 HA ASP B 14 0.195 -6.878 -1.208 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.067 -9.521 -1.666 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.209 -9.200 -2.823 1.00 0.44 H new ATOM 727 N HIS B 15 0.684 -6.831 -4.435 1.00 0.47 N ATOM 728 CA HIS B 15 1.419 -6.167 -5.501 1.00 0.52 C ATOM 729 C HIS B 15 1.061 -4.687 -5.550 1.00 0.53 C ATOM 730 O HIS B 15 1.875 -3.849 -5.942 1.00 0.56 O ATOM 731 CB HIS B 15 1.109 -6.821 -6.848 1.00 0.56 C ATOM 732 CG HIS B 15 2.242 -6.748 -7.824 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.277 -5.844 -7.709 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.500 -7.473 -8.937 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.122 -6.016 -8.710 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.674 -6.999 -9.469 1.00 1.19 N ATOM 0 H HIS B 15 -0.106 -7.394 -4.752 1.00 0.47 H new ATOM 0 HA HIS B 15 2.485 -6.266 -5.297 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.849 -7.867 -6.684 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.234 -6.339 -7.284 1.00 0.56 H new ATOM 0 HD1 HIS B 15 3.375 -5.151 -6.967 1.00 0.92 H new ATOM 0 HD2 HIS B 15 1.895 -8.275 -9.333 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.026 -5.449 -8.879 1.00 1.12 H new ATOM 745 N GLU B 16 -0.165 -4.373 -5.146 1.00 0.52 N ATOM 746 CA GLU B 16 -0.637 -2.996 -5.142 1.00 0.56 C ATOM 747 C GLU B 16 -0.206 -2.274 -3.871 1.00 0.57 C ATOM 748 O GLU B 16 0.073 -1.077 -3.889 1.00 0.64 O ATOM 749 CB GLU B 16 -2.160 -2.958 -5.273 1.00 0.58 C ATOM 750 CG GLU B 16 -2.707 -3.934 -6.302 1.00 0.59 C ATOM 751 CD GLU B 16 -4.201 -4.155 -6.161 1.00 1.29 C ATOM 752 OE1 GLU B 16 -4.703 -4.106 -5.019 1.00 2.03 O ATOM 753 OE2 GLU B 16 -4.867 -4.377 -7.193 1.00 1.99 O ATOM 0 H GLU B 16 -0.849 -5.055 -4.817 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.192 -2.484 -5.995 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.605 -3.178 -4.303 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.468 -1.948 -5.543 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.492 -3.559 -7.303 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.191 -4.889 -6.201 1.00 0.59 H new ATOM 760 N ILE B 17 -0.148 -3.016 -2.771 1.00 0.53 N ATOM 761 CA ILE B 17 0.251 -2.456 -1.486 1.00 0.57 C ATOM 762 C ILE B 17 1.699 -1.984 -1.532 1.00 0.57 C ATOM 763 O ILE B 17 2.060 -0.979 -0.917 1.00 0.61 O ATOM 764 CB ILE B 17 0.098 -3.490 -0.352 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.289 -4.133 -0.399 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.335 -2.835 1.000 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.327 -5.530 0.179 1.00 1.06 C ATOM 0 H ILE B 17 -0.373 -4.010 -2.744 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.405 -1.609 -1.285 1.00 0.57 H new ATOM 0 HB ILE B 17 0.845 -4.271 -0.493 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -1.991 -3.503 0.147 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.630 -4.167 -1.434 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.223 -3.579 1.789 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.343 -2.421 1.032 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.391 -2.036 1.149 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.341 -5.924 0.113 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.650 -6.174 -0.382 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.017 -5.500 1.224 1.00 1.06 H new ATOM 779 N ALA B 18 2.522 -2.720 -2.270 1.00 0.53 N ATOM 780 CA ALA B 18 3.935 -2.391 -2.408 1.00 0.55 C ATOM 781 C ALA B 18 4.140 -1.240 -3.385 1.00 0.55 C ATOM 782 O ALA B 18 5.024 -0.404 -3.199 1.00 0.57 O ATOM 783 CB ALA B 18 4.718 -3.616 -2.858 1.00 0.58 C ATOM 0 H ALA B 18 2.233 -3.552 -2.784 1.00 0.53 H new ATOM 0 HA ALA B 18 4.306 -2.073 -1.434 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.772 -3.358 -2.958 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.607 -4.410 -2.120 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.336 -3.959 -3.820 1.00 0.58 H new ATOM 789 N ASP B 19 3.316 -1.200 -4.429 1.00 0.55 N ATOM 790 CA ASP B 19 3.409 -0.146 -5.435 1.00 0.57 C ATOM 791 C ASP B 19 3.334 1.233 -4.787 1.00 0.55 C ATOM 792 O ASP B 19 4.127 2.121 -5.100 1.00 0.57 O ATOM 793 CB ASP B 19 2.293 -0.299 -6.469 1.00 0.61 C ATOM 794 CG ASP B 19 2.646 0.337 -7.800 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.470 1.275 -7.808 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.099 -0.104 -8.832 1.00 1.58 O ATOM 0 H ASP B 19 2.578 -1.883 -4.600 1.00 0.55 H new ATOM 0 HA ASP B 19 4.373 -0.240 -5.935 1.00 0.57 H new ATOM 0 HB2 ASP B 19 2.084 -1.358 -6.620 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.380 0.155 -6.084 1.00 0.61 H new ATOM 801 N LEU B 20 2.378 1.402 -3.880 1.00 0.52 N ATOM 802 CA LEU B 20 2.201 2.672 -3.185 1.00 0.52 C ATOM 803 C LEU B 20 3.400 2.974 -2.294 1.00 0.50 C ATOM 804 O LEU B 20 3.974 4.062 -2.356 1.00 0.50 O ATOM 805 CB LEU B 20 0.923 2.649 -2.346 1.00 0.57 C ATOM 806 CG LEU B 20 -0.289 2.004 -3.020 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.546 2.273 -2.209 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.454 2.515 -4.444 1.00 0.62 C ATOM 0 H LEU B 20 1.714 0.676 -3.609 1.00 0.52 H new ATOM 0 HA LEU B 20 2.118 3.458 -3.936 1.00 0.52 H new ATOM 0 HB2 LEU B 20 1.127 2.117 -1.417 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.666 3.674 -2.077 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.124 0.927 -3.064 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.402 1.809 -2.699 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.430 1.855 -1.209 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.709 3.348 -2.136 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.322 2.042 -4.902 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.596 3.596 -4.429 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.438 2.274 -5.023 1.00 0.62 H new ATOM 820 N GLN B 21 3.773 2.004 -1.463 1.00 0.51 N ATOM 821 CA GLN B 21 4.903 2.164 -0.554 1.00 0.52 C ATOM 822 C GLN B 21 6.133 2.683 -1.294 1.00 0.51 C ATOM 823 O GLN B 21 6.960 3.394 -0.723 1.00 0.51 O ATOM 824 CB GLN B 21 5.228 0.834 0.127 1.00 0.56 C ATOM 825 CG GLN B 21 5.938 0.991 1.462 1.00 0.88 C ATOM 826 CD GLN B 21 6.248 -0.340 2.118 1.00 1.31 C ATOM 827 OE1 GLN B 21 5.512 -0.801 2.991 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.342 -0.966 1.700 1.00 1.93 N ATOM 0 H GLN B 21 3.308 1.098 -1.401 1.00 0.51 H new ATOM 0 HA GLN B 21 4.624 2.896 0.204 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.303 0.278 0.280 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.852 0.237 -0.539 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.866 1.543 1.313 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.317 1.586 2.132 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.923 -0.547 0.974 1.00 1.93 H new ATOM 0 HE22 GLN B 21 7.601 -1.866 2.105 1.00 1.93 H new ATOM 837 N ALA B 22 6.246 2.326 -2.570 1.00 0.52 N ATOM 838 CA ALA B 22 7.372 2.758 -3.387 1.00 0.55 C ATOM 839 C ALA B 22 7.274 4.245 -3.706 1.00 0.54 C ATOM 840 O ALA B 22 8.271 4.966 -3.667 1.00 0.62 O ATOM 841 CB ALA B 22 7.438 1.943 -4.670 1.00 0.60 C ATOM 0 H ALA B 22 5.571 1.739 -3.059 1.00 0.52 H new ATOM 0 HA ALA B 22 8.288 2.592 -2.820 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.284 2.277 -5.270 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.561 0.888 -4.425 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.516 2.079 -5.235 1.00 0.60 H new ATOM 847 N LYS B 23 6.065 4.696 -4.020 1.00 0.54 N ATOM 848 CA LYS B 23 5.832 6.098 -4.344 1.00 0.55 C ATOM 849 C LYS B 23 6.108 6.989 -3.136 1.00 0.49 C ATOM 850 O LYS B 23 6.605 8.105 -3.274 1.00 0.55 O ATOM 851 CB LYS B 23 4.392 6.300 -4.823 1.00 0.59 C ATOM 852 CG LYS B 23 4.243 6.257 -6.335 1.00 0.69 C ATOM 853 CD LYS B 23 4.222 4.827 -6.853 1.00 0.76 C ATOM 854 CE LYS B 23 3.090 4.607 -7.843 1.00 0.96 C ATOM 855 NZ LYS B 23 3.238 5.460 -9.055 1.00 1.43 N ATOM 0 H LYS B 23 5.231 4.111 -4.057 1.00 0.54 H new ATOM 0 HA LYS B 23 6.517 6.379 -5.144 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.760 5.530 -4.382 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.027 7.260 -4.457 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.323 6.764 -6.625 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.066 6.801 -6.798 1.00 0.69 H new ATOM 0 HD2 LYS B 23 5.174 4.599 -7.332 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.113 4.138 -6.016 1.00 0.76 H new ATOM 0 HE2 LYS B 23 3.065 3.558 -8.138 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.138 4.825 -7.360 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 2.495 5.220 -9.742 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 3.152 6.461 -8.787 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 4.171 5.295 -9.484 1.00 1.43 H new ATOM 869 N ARG B 24 5.782 6.482 -1.952 1.00 0.45 N ATOM 870 CA ARG B 24 5.988 7.223 -0.713 1.00 0.47 C ATOM 871 C ARG B 24 7.473 7.477 -0.462 1.00 0.52 C ATOM 872 O ARG B 24 7.879 8.604 -0.174 1.00 0.60 O ATOM 873 CB ARG B 24 5.383 6.443 0.459 1.00 0.55 C ATOM 874 CG ARG B 24 5.613 7.085 1.818 1.00 1.05 C ATOM 875 CD ARG B 24 5.269 8.562 1.793 1.00 1.09 C ATOM 876 NE ARG B 24 4.541 8.987 2.986 1.00 1.29 N ATOM 877 CZ ARG B 24 5.086 9.080 4.195 1.00 1.81 C ATOM 878 NH1 ARG B 24 6.356 8.749 4.386 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.358 9.508 5.217 1.00 2.12 N ATOM 0 H ARG B 24 5.372 5.557 -1.824 1.00 0.45 H new ATOM 0 HA ARG B 24 5.492 8.190 -0.803 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.310 6.338 0.296 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.804 5.438 0.468 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.005 6.580 2.569 1.00 1.05 H new ATOM 0 HG3 ARG B 24 6.655 6.957 2.112 1.00 1.05 H new ATOM 0 HD2 ARG B 24 6.186 9.144 1.705 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.669 8.777 0.909 1.00 1.09 H new ATOM 0 HE ARG B 24 3.555 9.227 2.885 1.00 1.29 H new ATOM 0 HH11 ARG B 24 6.921 8.421 3.603 1.00 2.28 H new ATOM 0 HH12 ARG B 24 6.768 8.823 5.316 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.381 9.765 5.075 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.775 9.580 6.145 1.00 2.12 H new ATOM 893 N THR B 25 8.279 6.425 -0.567 1.00 0.52 N ATOM 894 CA THR B 25 9.718 6.535 -0.344 1.00 0.60 C ATOM 895 C THR B 25 10.377 7.418 -1.397 1.00 0.61 C ATOM 896 O THR B 25 11.045 8.398 -1.067 1.00 0.67 O ATOM 897 CB THR B 25 10.364 5.151 -0.358 1.00 0.64 C ATOM 898 OG1 THR B 25 9.398 4.142 -0.125 1.00 0.70 O ATOM 899 CG2 THR B 25 11.457 4.990 0.675 1.00 0.75 C ATOM 0 H THR B 25 7.961 5.486 -0.805 1.00 0.52 H new ATOM 0 HA THR B 25 9.867 6.995 0.633 1.00 0.60 H new ATOM 0 HB THR B 25 10.806 5.050 -1.349 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.832 3.264 -0.140 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.873 3.985 0.611 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.244 5.721 0.489 1.00 0.75 H new ATOM 0 HG23 THR B 25 11.043 5.148 1.671 1.00 0.75 H new ATOM 907 N ARG B 26 10.192 7.063 -2.666 1.00 0.61 N ATOM 908 CA ARG B 26 10.776 7.827 -3.765 1.00 0.68 C ATOM 909 C ARG B 26 10.505 9.315 -3.585 1.00 0.64 C ATOM 910 O ARG B 26 11.381 10.152 -3.806 1.00 0.71 O ATOM 911 CB ARG B 26 10.220 7.346 -5.107 1.00 0.72 C ATOM 912 CG ARG B 26 8.745 7.652 -5.301 1.00 0.67 C ATOM 913 CD ARG B 26 8.258 7.209 -6.672 1.00 1.10 C ATOM 914 NE ARG B 26 8.946 7.914 -7.751 1.00 1.56 N ATOM 915 CZ ARG B 26 10.096 7.511 -8.290 1.00 2.14 C ATOM 916 NH1 ARG B 26 10.695 6.408 -7.855 1.00 2.60 N ATOM 917 NH2 ARG B 26 10.650 8.214 -9.269 1.00 2.89 N ATOM 0 H ARG B 26 9.644 6.254 -2.958 1.00 0.61 H new ATOM 0 HA ARG B 26 11.854 7.667 -3.758 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.788 7.811 -5.913 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.373 6.270 -5.189 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.164 7.150 -4.528 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.576 8.722 -5.182 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.414 6.136 -6.783 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.185 7.385 -6.750 1.00 1.10 H new ATOM 0 HE ARG B 26 8.520 8.767 -8.114 1.00 1.56 H new ATOM 0 HH11 ARG B 26 10.275 5.862 -7.103 1.00 2.60 H new ATOM 0 HH12 ARG B 26 11.575 6.107 -8.273 1.00 2.60 H new ATOM 0 HH21 ARG B 26 10.196 9.062 -9.608 1.00 2.89 H new ATOM 0 HH22 ARG B 26 11.530 7.907 -9.683 1.00 2.89 H new ATOM 931 N LEU B 27 9.288 9.633 -3.162 1.00 0.57 N ATOM 932 CA LEU B 27 8.905 11.017 -2.931 1.00 0.55 C ATOM 933 C LEU B 27 9.736 11.603 -1.796 1.00 0.56 C ATOM 934 O LEU B 27 10.166 12.756 -1.854 1.00 0.61 O ATOM 935 CB LEU B 27 7.413 11.117 -2.600 1.00 0.51 C ATOM 936 CG LEU B 27 6.509 11.503 -3.774 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.679 12.976 -4.114 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.804 10.637 -4.991 1.00 1.34 C ATOM 0 H LEU B 27 8.552 8.952 -2.973 1.00 0.57 H new ATOM 0 HA LEU B 27 9.093 11.586 -3.841 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.080 10.157 -2.206 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.282 11.851 -1.805 1.00 0.51 H new ATOM 0 HG LEU B 27 5.474 11.333 -3.478 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.029 13.234 -4.951 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.413 13.582 -3.248 1.00 1.38 H new ATOM 0 HD13 LEU B 27 7.716 13.169 -4.387 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.150 10.929 -5.813 1.00 1.34 H new ATOM 0 HD22 LEU B 27 7.844 10.771 -5.290 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.630 9.590 -4.743 1.00 1.34 H new ATOM 950 N VAL B 28 9.975 10.793 -0.768 1.00 0.57 N ATOM 951 CA VAL B 28 10.770 11.231 0.369 1.00 0.63 C ATOM 952 C VAL B 28 12.186 11.563 -0.074 1.00 0.73 C ATOM 953 O VAL B 28 12.757 12.574 0.336 1.00 0.79 O ATOM 954 CB VAL B 28 10.829 10.155 1.466 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.541 10.687 2.701 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.429 9.665 1.814 1.00 0.63 C ATOM 0 H VAL B 28 9.630 9.835 -0.701 1.00 0.57 H new ATOM 0 HA VAL B 28 10.289 12.120 0.777 1.00 0.63 H new ATOM 0 HB VAL B 28 11.399 9.307 1.085 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.572 9.911 3.466 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.558 10.978 2.438 1.00 0.77 H new ATOM 0 HG13 VAL B 28 11.004 11.554 3.086 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.493 8.904 2.592 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.829 10.502 2.173 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.962 9.238 0.926 1.00 0.63 H new ATOM 966 N GLN B 29 12.741 10.710 -0.930 1.00 0.80 N ATOM 967 CA GLN B 29 14.086 10.916 -1.450 1.00 0.92 C ATOM 968 C GLN B 29 14.201 12.309 -2.053 1.00 0.94 C ATOM 969 O GLN B 29 15.248 12.952 -1.970 1.00 1.02 O ATOM 970 CB GLN B 29 14.423 9.856 -2.501 1.00 1.05 C ATOM 971 CG GLN B 29 15.245 8.699 -1.955 1.00 1.34 C ATOM 972 CD GLN B 29 14.992 7.402 -2.699 1.00 1.63 C ATOM 973 OE1 GLN B 29 15.838 6.934 -3.462 1.00 2.33 O ATOM 974 NE2 GLN B 29 13.821 6.814 -2.481 1.00 1.99 N ATOM 0 H GLN B 29 12.279 9.870 -1.277 1.00 0.80 H new ATOM 0 HA GLN B 29 14.796 10.824 -0.628 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.496 9.466 -2.922 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.971 10.327 -3.317 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.304 8.949 -2.018 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.013 8.559 -0.899 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.149 7.237 -1.840 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.593 5.940 -2.954 1.00 1.99 H new ATOM 983 N GLN B 30 13.105 12.773 -2.646 1.00 0.93 N ATOM 984 CA GLN B 30 13.068 14.096 -3.249 1.00 1.05 C ATOM 985 C GLN B 30 13.146 15.168 -2.167 1.00 1.03 C ATOM 986 O GLN B 30 13.696 16.247 -2.388 1.00 1.16 O ATOM 987 CB GLN B 30 11.795 14.277 -4.077 1.00 1.14 C ATOM 988 CG GLN B 30 11.727 13.366 -5.293 1.00 1.56 C ATOM 989 CD GLN B 30 11.044 14.024 -6.475 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.952 15.250 -6.551 1.00 2.32 O ATOM 991 NE2 GLN B 30 10.559 13.210 -7.406 1.00 2.39 N ATOM 0 H GLN B 30 12.232 12.250 -2.720 1.00 0.93 H new ATOM 0 HA GLN B 30 13.928 14.197 -3.912 1.00 1.05 H new ATOM 0 HB2 GLN B 30 10.929 14.088 -3.443 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.729 15.314 -4.406 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.737 13.072 -5.579 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.191 12.454 -5.030 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.658 12.200 -7.302 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.088 13.595 -8.225 1.00 2.39 H new ATOM 1000 N HIS B 31 12.600 14.860 -0.990 1.00 0.92 N ATOM 1001 CA HIS B 31 12.626 15.804 0.122 1.00 1.01 C ATOM 1002 C HIS B 31 12.912 15.088 1.442 1.00 1.11 C ATOM 1003 O HIS B 31 12.012 14.880 2.256 1.00 1.33 O ATOM 1004 CB HIS B 31 11.305 16.574 0.216 1.00 1.26 C ATOM 1005 CG HIS B 31 10.125 15.712 0.522 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.661 14.748 -0.342 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.305 15.673 1.598 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.608 14.157 0.185 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.371 14.697 1.366 1.00 3.18 N ATOM 0 H HIS B 31 12.139 13.973 -0.785 1.00 0.92 H new ATOM 0 HA HIS B 31 13.430 16.515 -0.067 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.395 17.338 0.988 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.130 17.092 -0.727 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.069 14.525 -1.250 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.374 16.296 2.477 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.035 13.364 -0.272 1.00 2.71 H new