USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=3 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 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.104 X(o=-0.1,f=-0.39) USER MOD Single : A 21 GLN : amide:sc= -1.76 K(o=-1.8,f=-1.1) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 73:sc= -0.502 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 HD1:sc= -0.0882 X(o=-0.088,f=-0.41) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.19) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 80:sc=-0.00664 USER MOD Single : B 29 GLN : amide:sc= -0.205 X(o=-0.2,f=-0.018) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=-0.056) USER MOD Single : B 31 HIS : no HE2:sc= -3.97 K(o=-4,f=-7.7!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.013 17.168 -0.194 1.00 0.66 N ATOM 72 CA GLU A 7 5.644 16.580 1.089 1.00 0.63 C ATOM 73 C GLU A 7 4.149 16.285 1.148 1.00 0.59 C ATOM 74 O GLU A 7 3.723 15.294 1.741 1.00 0.56 O ATOM 75 CB GLU A 7 6.032 17.518 2.235 1.00 0.76 C ATOM 76 CG GLU A 7 5.692 16.965 3.610 1.00 0.78 C ATOM 77 CD GLU A 7 6.925 16.605 4.417 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.987 16.369 3.803 1.00 1.96 O ATOM 79 OE2 GLU A 7 6.829 16.560 5.661 1.00 2.15 O ATOM 0 HA GLU A 7 6.186 15.640 1.194 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.103 17.716 2.186 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.525 18.473 2.100 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.106 17.702 4.159 1.00 0.78 H new ATOM 0 HG3 GLU A 7 5.066 16.080 3.497 1.00 0.78 H new ATOM 86 N GLN A 8 3.355 17.149 0.527 1.00 0.64 N ATOM 87 CA GLN A 8 1.908 16.974 0.506 1.00 0.64 C ATOM 88 C GLN A 8 1.515 15.883 -0.482 1.00 0.58 C ATOM 89 O GLN A 8 0.551 15.148 -0.265 1.00 0.60 O ATOM 90 CB GLN A 8 1.219 18.290 0.137 1.00 0.74 C ATOM 91 CG GLN A 8 -0.085 18.524 0.881 1.00 1.08 C ATOM 92 CD GLN A 8 0.049 19.557 1.983 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.629 20.585 1.972 1.00 2.21 O ATOM 94 NE2 GLN A 8 0.928 19.290 2.941 1.00 2.21 N ATOM 0 H GLN A 8 3.688 17.976 0.032 1.00 0.64 H new ATOM 0 HA GLN A 8 1.584 16.674 1.502 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.899 19.117 0.344 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.023 18.299 -0.935 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.849 18.849 0.174 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.428 17.583 1.310 1.00 1.08 H new ATOM 0 HE21 GLN A 8 1.469 18.426 2.911 1.00 2.21 H new ATOM 0 HE22 GLN A 8 1.063 19.949 3.708 1.00 2.21 H new ATOM 103 N LYS A 9 2.273 15.784 -1.569 1.00 0.56 N ATOM 104 CA LYS A 9 2.010 14.783 -2.595 1.00 0.54 C ATOM 105 C LYS A 9 2.077 13.376 -2.014 1.00 0.47 C ATOM 106 O LYS A 9 1.258 12.517 -2.343 1.00 0.52 O ATOM 107 CB LYS A 9 3.013 14.921 -3.743 1.00 0.59 C ATOM 108 CG LYS A 9 2.527 15.818 -4.870 1.00 0.86 C ATOM 109 CD LYS A 9 3.002 15.318 -6.224 1.00 1.16 C ATOM 110 CE LYS A 9 2.997 16.430 -7.262 1.00 1.65 C ATOM 111 NZ LYS A 9 2.746 15.908 -8.633 1.00 2.42 N ATOM 0 H LYS A 9 3.074 16.385 -1.762 1.00 0.56 H new ATOM 0 HA LYS A 9 1.004 14.950 -2.979 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.949 15.319 -3.351 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.231 13.932 -4.145 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.438 15.861 -4.858 1.00 0.86 H new ATOM 0 HG3 LYS A 9 2.888 16.834 -4.709 1.00 0.86 H new ATOM 0 HD2 LYS A 9 4.009 14.911 -6.130 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.359 14.504 -6.558 1.00 1.16 H new ATOM 0 HE2 LYS A 9 2.231 17.162 -7.006 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.955 16.950 -7.241 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.750 16.697 -9.311 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 3.491 15.228 -8.888 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 1.821 15.434 -8.660 1.00 2.42 H new ATOM 125 N ILE A 10 3.056 13.142 -1.146 1.00 0.42 N ATOM 126 CA ILE A 10 3.217 11.834 -0.527 1.00 0.38 C ATOM 127 C ILE A 10 2.087 11.541 0.448 1.00 0.38 C ATOM 128 O ILE A 10 1.548 10.438 0.462 1.00 0.38 O ATOM 129 CB ILE A 10 4.558 11.690 0.214 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.812 12.889 1.129 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.698 11.522 -0.775 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.999 12.703 2.049 1.00 0.95 C ATOM 0 H ILE A 10 3.745 13.837 -0.858 1.00 0.42 H new ATOM 0 HA ILE A 10 3.196 11.115 -1.346 1.00 0.38 H new ATOM 0 HB ILE A 10 4.505 10.797 0.837 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.972 13.776 0.517 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.921 13.073 1.730 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.638 11.422 -0.233 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.529 10.629 -1.377 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.746 12.395 -1.426 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.121 13.591 2.669 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.833 11.835 2.687 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.900 12.549 1.454 1.00 0.95 H new ATOM 144 N ASP A 11 1.724 12.534 1.258 1.00 0.41 N ATOM 145 CA ASP A 11 0.645 12.364 2.227 1.00 0.46 C ATOM 146 C ASP A 11 -0.566 11.735 1.552 1.00 0.46 C ATOM 147 O ASP A 11 -1.284 10.927 2.147 1.00 0.50 O ATOM 148 CB ASP A 11 0.265 13.710 2.844 1.00 0.54 C ATOM 149 CG ASP A 11 1.221 14.136 3.941 1.00 0.75 C ATOM 150 OD1 ASP A 11 2.447 14.011 3.739 1.00 1.48 O ATOM 151 OD2 ASP A 11 0.745 14.595 5.000 1.00 1.32 O ATOM 0 H ASP A 11 2.158 13.457 1.263 1.00 0.41 H new ATOM 0 HA ASP A 11 0.990 11.704 3.023 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.249 14.472 2.065 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.745 13.648 3.250 1.00 0.54 H new ATOM 156 N ASP A 12 -0.765 12.095 0.291 1.00 0.46 N ATOM 157 CA ASP A 12 -1.868 11.557 -0.488 1.00 0.51 C ATOM 158 C ASP A 12 -1.641 10.074 -0.733 1.00 0.48 C ATOM 159 O ASP A 12 -2.525 9.248 -0.508 1.00 0.52 O ATOM 160 CB ASP A 12 -2.000 12.298 -1.819 1.00 0.56 C ATOM 161 CG ASP A 12 -3.444 12.477 -2.242 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.203 13.134 -1.498 1.00 1.28 O ATOM 163 OD2 ASP A 12 -3.818 11.960 -3.315 1.00 1.41 O ATOM 0 H ASP A 12 -0.176 12.758 -0.213 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.794 11.693 0.071 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.525 13.276 -1.736 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.464 11.748 -2.592 1.00 0.56 H new ATOM 168 N ILE A 13 -0.432 9.743 -1.177 1.00 0.43 N ATOM 169 CA ILE A 13 -0.070 8.360 -1.436 1.00 0.44 C ATOM 170 C ILE A 13 -0.190 7.533 -0.162 1.00 0.44 C ATOM 171 O ILE A 13 -0.793 6.467 -0.163 1.00 0.47 O ATOM 172 CB ILE A 13 1.369 8.244 -1.980 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.561 9.174 -3.181 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.679 6.802 -2.363 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.944 9.098 -3.791 1.00 0.47 C ATOM 0 H ILE A 13 0.311 10.416 -1.364 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.759 7.980 -2.190 1.00 0.44 H new ATOM 0 HB ILE A 13 2.063 8.547 -1.195 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.823 8.926 -3.944 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.366 10.200 -2.870 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.698 6.738 -2.745 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.579 6.163 -1.486 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.982 6.472 -3.133 1.00 0.48 H new ATOM 0 HD11 ILE A 13 3.007 9.783 -4.636 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.687 9.375 -3.043 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.135 8.081 -4.133 1.00 0.47 H new ATOM 187 N ASP A 14 0.382 8.042 0.928 1.00 0.43 N ATOM 188 CA ASP A 14 0.335 7.356 2.216 1.00 0.47 C ATOM 189 C ASP A 14 -1.082 6.895 2.543 1.00 0.51 C ATOM 190 O ASP A 14 -1.277 5.865 3.189 1.00 0.55 O ATOM 191 CB ASP A 14 0.848 8.277 3.324 1.00 0.49 C ATOM 192 CG ASP A 14 1.662 7.532 4.366 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.256 6.489 4.020 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.703 7.991 5.526 1.00 1.26 O ATOM 0 H ASP A 14 0.884 8.930 0.944 1.00 0.43 H new ATOM 0 HA ASP A 14 0.976 6.477 2.151 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.460 9.064 2.884 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.002 8.764 3.808 1.00 0.49 H new ATOM 199 N HIS A 15 -2.067 7.660 2.086 1.00 0.51 N ATOM 200 CA HIS A 15 -3.463 7.324 2.326 1.00 0.56 C ATOM 201 C HIS A 15 -3.901 6.190 1.409 1.00 0.57 C ATOM 202 O HIS A 15 -4.783 5.402 1.752 1.00 0.62 O ATOM 203 CB HIS A 15 -4.349 8.548 2.096 1.00 0.59 C ATOM 204 CG HIS A 15 -5.632 8.512 2.867 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.036 7.419 3.606 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.606 9.443 3.014 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.202 7.678 4.171 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.568 8.900 3.829 1.00 1.11 N ATOM 0 H HIS A 15 -1.924 8.515 1.549 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.566 7.000 3.362 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.794 9.445 2.372 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.576 8.628 1.033 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.622 10.428 2.572 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.761 7.005 4.805 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.427 9.365 4.123 1.00 1.11 H new ATOM 217 N GLU A 16 -3.273 6.112 0.242 1.00 0.54 N ATOM 218 CA GLU A 16 -3.593 5.078 -0.729 1.00 0.57 C ATOM 219 C GLU A 16 -2.833 3.792 -0.425 1.00 0.57 C ATOM 220 O GLU A 16 -3.349 2.693 -0.620 1.00 0.63 O ATOM 221 CB GLU A 16 -3.264 5.561 -2.142 1.00 0.56 C ATOM 222 CG GLU A 16 -3.701 6.992 -2.411 1.00 0.57 C ATOM 223 CD GLU A 16 -3.018 7.593 -3.623 1.00 1.30 C ATOM 224 OE1 GLU A 16 -3.072 6.970 -4.704 1.00 2.07 O ATOM 225 OE2 GLU A 16 -2.428 8.686 -3.490 1.00 1.99 O ATOM 0 H GLU A 16 -2.538 6.755 -0.053 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.661 4.868 -0.664 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.189 5.481 -2.303 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.745 4.901 -2.864 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.781 7.016 -2.558 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.484 7.605 -1.536 1.00 0.57 H new ATOM 232 N ILE A 17 -1.606 3.943 0.059 1.00 0.54 N ATOM 233 CA ILE A 17 -0.766 2.802 0.398 1.00 0.57 C ATOM 234 C ILE A 17 -1.388 1.992 1.529 1.00 0.59 C ATOM 235 O ILE A 17 -1.259 0.768 1.581 1.00 0.62 O ATOM 236 CB ILE A 17 0.644 3.255 0.828 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.223 4.248 -0.182 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.567 2.053 0.981 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.210 5.221 0.423 1.00 0.94 C ATOM 0 H ILE A 17 -1.169 4.850 0.226 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.686 2.184 -0.496 1.00 0.57 H new ATOM 0 HB ILE A 17 0.563 3.755 1.793 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.715 3.695 -0.982 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.406 4.808 -0.637 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.558 2.391 1.285 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.165 1.380 1.738 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.639 1.526 0.029 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.579 5.894 -0.351 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.717 5.801 1.203 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.046 4.670 0.854 1.00 0.94 H new ATOM 251 N ALA A 18 -2.060 2.692 2.436 1.00 0.58 N ATOM 252 CA ALA A 18 -2.704 2.057 3.579 1.00 0.61 C ATOM 253 C ALA A 18 -4.030 1.417 3.184 1.00 0.62 C ATOM 254 O ALA A 18 -4.395 0.359 3.696 1.00 0.66 O ATOM 255 CB ALA A 18 -2.916 3.073 4.691 1.00 0.65 C ATOM 0 H ALA A 18 -2.173 3.705 2.401 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.047 1.266 3.940 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.398 2.588 5.540 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.953 3.478 5.003 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.549 3.883 4.328 1.00 0.65 H new ATOM 261 N ASP A 19 -4.750 2.063 2.270 1.00 0.61 N ATOM 262 CA ASP A 19 -6.035 1.548 1.811 1.00 0.64 C ATOM 263 C ASP A 19 -5.890 0.121 1.295 1.00 0.61 C ATOM 264 O ASP A 19 -6.641 -0.774 1.686 1.00 0.66 O ATOM 265 CB ASP A 19 -6.607 2.446 0.712 1.00 0.66 C ATOM 266 CG ASP A 19 -7.499 3.540 1.266 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.189 4.064 2.357 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.507 3.872 0.608 1.00 1.64 O ATOM 0 H ASP A 19 -4.466 2.941 1.835 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.722 1.544 2.657 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.788 2.897 0.152 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.176 1.838 0.009 1.00 0.66 H new ATOM 273 N LEU A 20 -4.915 -0.084 0.418 1.00 0.56 N ATOM 274 CA LEU A 20 -4.665 -1.403 -0.148 1.00 0.54 C ATOM 275 C LEU A 20 -4.295 -2.400 0.942 1.00 0.52 C ATOM 276 O LEU A 20 -4.872 -3.484 1.029 1.00 0.50 O ATOM 277 CB LEU A 20 -3.548 -1.335 -1.191 1.00 0.58 C ATOM 278 CG LEU A 20 -3.613 -0.137 -2.139 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.624 -0.314 -3.280 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.023 0.050 -2.678 1.00 0.62 C ATOM 0 H LEU A 20 -4.285 0.646 0.084 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.582 -1.741 -0.631 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.589 -1.316 -0.672 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.571 -2.249 -1.784 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.343 0.759 -1.580 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.681 0.546 -3.947 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.614 -0.395 -2.877 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.867 -1.220 -3.835 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.045 0.908 -3.350 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.326 -0.845 -3.222 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.710 0.221 -1.849 1.00 0.62 H new ATOM 292 N GLN A 21 -3.326 -2.027 1.775 1.00 0.54 N ATOM 293 CA GLN A 21 -2.877 -2.891 2.862 1.00 0.55 C ATOM 294 C GLN A 21 -4.063 -3.419 3.664 1.00 0.53 C ATOM 295 O GLN A 21 -4.024 -4.533 4.188 1.00 0.53 O ATOM 296 CB GLN A 21 -1.919 -2.133 3.783 1.00 0.60 C ATOM 297 CG GLN A 21 -0.867 -3.019 4.431 1.00 0.87 C ATOM 298 CD GLN A 21 0.537 -2.703 3.953 1.00 1.25 C ATOM 299 OE1 GLN A 21 1.035 -1.593 4.140 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.185 -3.681 3.331 1.00 1.74 N ATOM 0 H GLN A 21 -2.838 -1.133 1.717 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.352 -3.740 2.424 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.420 -1.351 3.210 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.495 -1.637 4.564 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.914 -2.900 5.513 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -1.094 -4.063 4.215 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.735 -4.586 3.197 1.00 1.74 H new ATOM 0 HE22 GLN A 21 2.133 -3.527 2.987 1.00 1.74 H new ATOM 309 N ALA A 22 -5.117 -2.614 3.749 1.00 0.55 N ATOM 310 CA ALA A 22 -6.316 -3.002 4.479 1.00 0.57 C ATOM 311 C ALA A 22 -7.092 -4.067 3.713 1.00 0.55 C ATOM 312 O ALA A 22 -7.735 -4.931 4.307 1.00 0.65 O ATOM 313 CB ALA A 22 -7.194 -1.787 4.736 1.00 0.65 C ATOM 0 H ALA A 22 -5.164 -1.689 3.321 1.00 0.55 H new ATOM 0 HA ALA A 22 -6.014 -3.423 5.438 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -8.086 -2.092 5.282 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.640 -1.056 5.325 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.485 -1.341 3.785 1.00 0.65 H new ATOM 319 N LYS A 23 -7.022 -3.999 2.387 1.00 0.53 N ATOM 320 CA LYS A 23 -7.714 -4.959 1.534 1.00 0.55 C ATOM 321 C LYS A 23 -7.126 -6.356 1.704 1.00 0.50 C ATOM 322 O LYS A 23 -7.846 -7.353 1.653 1.00 0.57 O ATOM 323 CB LYS A 23 -7.625 -4.535 0.067 1.00 0.61 C ATOM 324 CG LYS A 23 -7.994 -3.081 -0.177 1.00 0.70 C ATOM 325 CD LYS A 23 -9.479 -2.838 0.033 1.00 0.79 C ATOM 326 CE LYS A 23 -9.926 -1.538 -0.617 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.653 -1.779 -1.894 1.00 1.53 N ATOM 0 H LYS A 23 -6.493 -3.289 1.880 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.762 -4.981 1.834 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.609 -4.707 -0.290 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.283 -5.171 -0.525 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -7.422 -2.442 0.495 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -7.719 -2.801 -1.194 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.048 -3.669 -0.384 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -9.697 -2.806 1.101 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -10.571 -0.991 0.071 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.056 -0.909 -0.807 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.941 -0.869 -2.306 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.029 -2.279 -2.560 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -11.497 -2.358 -1.709 1.00 1.53 H new ATOM 341 N ARG A 24 -5.813 -6.420 1.898 1.00 0.46 N ATOM 342 CA ARG A 24 -5.127 -7.695 2.068 1.00 0.50 C ATOM 343 C ARG A 24 -5.420 -8.304 3.435 1.00 0.52 C ATOM 344 O ARG A 24 -5.715 -9.493 3.544 1.00 0.60 O ATOM 345 CB ARG A 24 -3.617 -7.509 1.895 1.00 0.61 C ATOM 346 CG ARG A 24 -3.106 -7.933 0.529 1.00 1.15 C ATOM 347 CD ARG A 24 -1.626 -8.282 0.569 1.00 1.41 C ATOM 348 NE ARG A 24 -1.380 -9.673 0.200 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.369 -10.403 0.670 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.507 -9.875 1.518 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.229 -11.664 0.286 1.00 2.74 N ATOM 0 H ARG A 24 -5.203 -5.604 1.941 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.498 -8.379 1.304 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.367 -6.461 2.058 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.098 -8.083 2.662 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.674 -8.795 0.179 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.272 -7.129 -0.188 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.081 -7.626 -0.109 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.238 -8.099 1.571 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.022 -10.114 -0.459 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.409 -8.904 1.814 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.278 -10.441 1.873 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.895 -12.075 -0.369 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.544 -12.224 0.645 1.00 2.74 H new ATOM 365 N THR A 25 -5.331 -7.483 4.478 1.00 0.53 N ATOM 366 CA THR A 25 -5.580 -7.942 5.840 1.00 0.60 C ATOM 367 C THR A 25 -6.966 -8.558 5.969 1.00 0.59 C ATOM 368 O THR A 25 -7.115 -9.684 6.444 1.00 0.67 O ATOM 369 CB THR A 25 -5.444 -6.782 6.823 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.662 -5.740 6.267 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.812 -7.181 8.138 1.00 0.81 C ATOM 0 H THR A 25 -5.088 -6.495 4.405 1.00 0.53 H new ATOM 0 HA THR A 25 -4.838 -8.706 6.074 1.00 0.60 H new ATOM 0 HB THR A 25 -6.464 -6.449 7.016 1.00 0.66 H new ATOM 0 HG1 THR A 25 -5.180 -5.274 5.578 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.746 -6.309 8.789 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.422 -7.947 8.617 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.812 -7.575 7.956 1.00 0.81 H new ATOM 379 N ARG A 26 -7.978 -7.810 5.545 1.00 0.56 N ATOM 380 CA ARG A 26 -9.356 -8.282 5.617 1.00 0.61 C ATOM 381 C ARG A 26 -9.486 -9.653 4.963 1.00 0.58 C ATOM 382 O ARG A 26 -10.120 -10.559 5.507 1.00 0.65 O ATOM 383 CB ARG A 26 -10.299 -7.282 4.942 1.00 0.64 C ATOM 384 CG ARG A 26 -9.972 -7.023 3.479 1.00 0.59 C ATOM 385 CD ARG A 26 -10.983 -6.084 2.842 1.00 1.02 C ATOM 386 NE ARG A 26 -10.781 -4.697 3.255 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.705 -3.747 3.135 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.895 -4.029 2.617 1.00 2.38 N ATOM 389 NH2 ARG A 26 -11.440 -2.511 3.534 1.00 2.54 N ATOM 0 H ARG A 26 -7.871 -6.876 5.149 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.635 -8.370 6.667 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.321 -7.653 5.016 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.262 -6.338 5.486 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.973 -6.594 3.398 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.958 -7.968 2.935 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.908 -6.153 1.757 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.991 -6.399 3.113 1.00 1.02 H new ATOM 0 HE ARG A 26 -9.880 -4.442 3.659 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -13.105 -4.978 2.308 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.599 -3.296 2.528 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -10.528 -2.288 3.933 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -12.148 -1.783 3.442 1.00 2.54 H new ATOM 403 N LEU A 27 -8.869 -9.800 3.798 1.00 0.51 N ATOM 404 CA LEU A 27 -8.907 -11.062 3.076 1.00 0.51 C ATOM 405 C LEU A 27 -8.152 -12.137 3.847 1.00 0.53 C ATOM 406 O LEU A 27 -8.538 -13.306 3.835 1.00 0.59 O ATOM 407 CB LEU A 27 -8.312 -10.898 1.678 1.00 0.47 C ATOM 408 CG LEU A 27 -9.312 -10.475 0.598 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.811 -9.244 -0.145 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.566 -11.619 -0.374 1.00 1.35 C ATOM 0 H LEU A 27 -8.338 -9.062 3.335 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.948 -11.370 2.976 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.513 -10.158 1.723 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.855 -11.842 1.380 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.254 -10.222 1.085 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.536 -8.960 -0.908 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -8.683 -8.421 0.559 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -7.855 -9.469 -0.618 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.279 -11.299 -1.134 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.629 -11.905 -0.853 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -9.972 -12.473 0.168 1.00 1.35 H new ATOM 599 N GLU B 7 -6.573 -16.477 -1.343 1.00 0.60 N ATOM 600 CA GLU B 7 -5.142 -16.203 -1.296 1.00 0.59 C ATOM 601 C GLU B 7 -4.661 -15.586 -2.606 1.00 0.57 C ATOM 602 O GLU B 7 -3.678 -14.846 -2.629 1.00 0.53 O ATOM 603 CB GLU B 7 -4.366 -17.489 -1.006 1.00 0.75 C ATOM 604 CG GLU B 7 -3.254 -17.312 0.016 1.00 0.78 C ATOM 605 CD GLU B 7 -2.272 -18.466 0.014 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.697 -19.607 -0.262 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.076 -18.228 0.288 1.00 1.94 O ATOM 0 HA GLU B 7 -4.960 -15.488 -0.493 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.060 -18.249 -0.647 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -3.937 -17.862 -1.936 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.720 -16.385 -0.191 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.691 -17.213 1.010 1.00 0.78 H new ATOM 614 N GLN B 8 -5.359 -15.891 -3.693 1.00 0.64 N ATOM 615 CA GLN B 8 -5.001 -15.358 -5.000 1.00 0.69 C ATOM 616 C GLN B 8 -5.432 -13.902 -5.115 1.00 0.63 C ATOM 617 O GLN B 8 -4.716 -13.068 -5.675 1.00 0.67 O ATOM 618 CB GLN B 8 -5.651 -16.187 -6.109 1.00 0.82 C ATOM 619 CG GLN B 8 -4.815 -16.268 -7.376 1.00 1.18 C ATOM 620 CD GLN B 8 -4.939 -17.609 -8.071 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.952 -18.323 -8.251 1.00 2.16 O ATOM 622 NE2 GLN B 8 -6.158 -17.959 -8.468 1.00 2.22 N ATOM 0 H GLN B 8 -6.175 -16.504 -3.695 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.918 -15.413 -5.110 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.833 -17.196 -5.738 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.623 -15.756 -6.351 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.123 -15.478 -8.061 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -3.769 -16.086 -7.129 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -6.948 -17.337 -8.298 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -6.304 -18.850 -8.942 1.00 2.22 H new ATOM 631 N LYS B 9 -6.608 -13.602 -4.575 1.00 0.57 N ATOM 632 CA LYS B 9 -7.143 -12.248 -4.608 1.00 0.58 C ATOM 633 C LYS B 9 -6.226 -11.283 -3.865 1.00 0.50 C ATOM 634 O LYS B 9 -6.041 -10.141 -4.283 1.00 0.59 O ATOM 635 CB LYS B 9 -8.544 -12.214 -3.995 1.00 0.64 C ATOM 636 CG LYS B 9 -9.636 -12.675 -4.947 1.00 1.01 C ATOM 637 CD LYS B 9 -10.907 -13.043 -4.199 1.00 1.26 C ATOM 638 CE LYS B 9 -11.929 -11.918 -4.249 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.316 -12.433 -4.414 1.00 2.37 N ATOM 0 H LYS B 9 -7.209 -14.281 -4.108 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.204 -11.934 -5.650 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.558 -12.845 -3.106 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.764 -11.198 -3.668 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.851 -11.884 -5.666 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.285 -13.536 -5.516 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.337 -13.946 -4.632 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.666 -13.271 -3.161 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.867 -11.330 -3.333 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.690 -11.248 -5.075 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.982 -11.634 -4.443 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.383 -12.972 -5.301 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.554 -13.053 -3.613 1.00 2.37 H new ATOM 653 N ILE B 10 -5.654 -11.749 -2.758 1.00 0.41 N ATOM 654 CA ILE B 10 -4.760 -10.916 -1.965 1.00 0.38 C ATOM 655 C ILE B 10 -3.433 -10.699 -2.677 1.00 0.36 C ATOM 656 O ILE B 10 -2.916 -9.585 -2.704 1.00 0.37 O ATOM 657 CB ILE B 10 -4.483 -11.509 -0.575 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.063 -12.977 -0.669 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.701 -11.358 0.320 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.534 -13.533 0.635 1.00 1.11 C ATOM 0 H ILE B 10 -5.793 -12.691 -2.393 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.273 -9.963 -1.839 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.655 -10.954 -0.134 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.918 -13.572 -0.990 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.297 -13.080 -1.437 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.487 -11.783 1.300 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.944 -10.301 0.428 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.547 -11.881 -0.126 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.254 -14.578 0.498 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.660 -12.961 0.946 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.306 -13.461 1.401 1.00 1.11 H new ATOM 672 N ASP B 11 -2.884 -11.762 -3.260 1.00 0.39 N ATOM 673 CA ASP B 11 -1.617 -11.664 -3.975 1.00 0.47 C ATOM 674 C ASP B 11 -1.661 -10.495 -4.951 1.00 0.48 C ATOM 675 O ASP B 11 -0.661 -9.806 -5.173 1.00 0.52 O ATOM 676 CB ASP B 11 -1.323 -12.964 -4.725 1.00 0.58 C ATOM 677 CG ASP B 11 -0.660 -14.004 -3.842 1.00 0.84 C ATOM 678 OD1 ASP B 11 -1.241 -14.349 -2.792 1.00 1.45 O ATOM 679 OD2 ASP B 11 0.442 -14.471 -4.201 1.00 1.51 O ATOM 0 H ASP B 11 -3.295 -12.696 -3.251 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.820 -11.495 -3.251 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.253 -13.369 -5.123 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.678 -12.751 -5.577 1.00 0.58 H new ATOM 684 N ASP B 12 -2.843 -10.264 -5.508 1.00 0.48 N ATOM 685 CA ASP B 12 -3.040 -9.166 -6.441 1.00 0.53 C ATOM 686 C ASP B 12 -2.898 -7.843 -5.706 1.00 0.49 C ATOM 687 O ASP B 12 -2.169 -6.949 -6.137 1.00 0.54 O ATOM 688 CB ASP B 12 -4.420 -9.260 -7.097 1.00 0.60 C ATOM 689 CG ASP B 12 -4.399 -8.831 -8.551 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.690 -9.476 -9.350 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.094 -7.849 -8.889 1.00 1.44 O ATOM 0 H ASP B 12 -3.678 -10.822 -5.329 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.284 -9.227 -7.224 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.783 -10.286 -7.029 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.124 -8.636 -6.547 1.00 0.60 H new ATOM 696 N ILE B 13 -3.587 -7.739 -4.576 1.00 0.43 N ATOM 697 CA ILE B 13 -3.530 -6.541 -3.758 1.00 0.44 C ATOM 698 C ILE B 13 -2.100 -6.274 -3.306 1.00 0.42 C ATOM 699 O ILE B 13 -1.605 -5.159 -3.422 1.00 0.45 O ATOM 700 CB ILE B 13 -4.439 -6.660 -2.520 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.849 -7.084 -2.938 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.474 -5.345 -1.754 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.843 -7.102 -1.795 1.00 0.50 C ATOM 0 H ILE B 13 -4.192 -8.473 -4.208 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.883 -5.711 -4.371 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.031 -7.425 -1.859 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.209 -6.405 -3.710 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.803 -8.078 -3.384 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.121 -5.448 -0.883 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.466 -5.086 -1.429 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.860 -4.557 -2.401 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.820 -7.412 -2.167 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.507 -7.803 -1.031 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.919 -6.104 -1.363 1.00 0.50 H new ATOM 715 N ASP B 14 -1.437 -7.312 -2.799 1.00 0.40 N ATOM 716 CA ASP B 14 -0.057 -7.193 -2.336 1.00 0.43 C ATOM 717 C ASP B 14 0.809 -6.491 -3.376 1.00 0.46 C ATOM 718 O ASP B 14 1.752 -5.775 -3.033 1.00 0.48 O ATOM 719 CB ASP B 14 0.521 -8.575 -2.028 1.00 0.44 C ATOM 720 CG ASP B 14 1.449 -8.557 -0.829 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.179 -7.794 0.121 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.449 -9.308 -0.842 1.00 1.32 O ATOM 0 H ASP B 14 -1.835 -8.246 -2.699 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.058 -6.594 -1.425 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.294 -9.274 -1.843 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.064 -8.942 -2.899 1.00 0.44 H new ATOM 727 N HIS B 15 0.479 -6.691 -4.647 1.00 0.47 N ATOM 728 CA HIS B 15 1.222 -6.069 -5.731 1.00 0.52 C ATOM 729 C HIS B 15 0.868 -4.592 -5.835 1.00 0.53 C ATOM 730 O HIS B 15 1.680 -3.773 -6.268 1.00 0.56 O ATOM 731 CB HIS B 15 0.917 -6.770 -7.053 1.00 0.56 C ATOM 732 CG HIS B 15 2.025 -6.668 -8.055 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.167 -5.926 -7.840 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.163 -7.219 -9.285 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.959 -6.024 -8.893 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.373 -6.804 -9.782 1.00 1.19 N ATOM 0 H HIS B 15 -0.298 -7.279 -4.950 1.00 0.47 H new ATOM 0 HA HIS B 15 2.287 -6.163 -5.518 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.711 -7.822 -6.858 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.011 -6.342 -7.481 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.453 -7.864 -9.782 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.921 -5.547 -9.007 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.758 -7.058 -10.692 1.00 1.19 H new ATOM 745 N GLU B 16 -0.354 -4.260 -5.433 1.00 0.52 N ATOM 746 CA GLU B 16 -0.824 -2.884 -5.480 1.00 0.56 C ATOM 747 C GLU B 16 -0.404 -2.118 -4.230 1.00 0.57 C ATOM 748 O GLU B 16 -0.086 -0.932 -4.294 1.00 0.64 O ATOM 749 CB GLU B 16 -2.347 -2.851 -5.625 1.00 0.58 C ATOM 750 CG GLU B 16 -2.882 -3.855 -6.633 1.00 0.59 C ATOM 751 CD GLU B 16 -4.377 -4.070 -6.506 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.072 -3.144 -6.036 1.00 1.99 O ATOM 753 OE2 GLU B 16 -4.853 -5.164 -6.875 1.00 2.03 O ATOM 0 H GLU B 16 -1.036 -4.927 -5.071 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.370 -2.402 -6.346 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.801 -3.047 -4.653 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.654 -1.849 -5.924 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.653 -3.509 -7.641 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.369 -4.807 -6.499 1.00 0.59 H new ATOM 760 N ILE B 17 -0.403 -2.809 -3.095 1.00 0.53 N ATOM 761 CA ILE B 17 -0.023 -2.203 -1.826 1.00 0.57 C ATOM 762 C ILE B 17 1.430 -1.744 -1.860 1.00 0.57 C ATOM 763 O ILE B 17 1.795 -0.745 -1.241 1.00 0.61 O ATOM 764 CB ILE B 17 -0.207 -3.189 -0.655 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.592 -3.837 -0.713 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.010 -2.478 0.675 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.639 -5.216 -0.094 1.00 1.06 C ATOM 0 H ILE B 17 -0.662 -3.793 -3.029 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.676 -1.344 -1.673 1.00 0.57 H new ATOM 0 HB ILE B 17 0.545 -3.973 -0.743 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.307 -3.193 -0.201 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.910 -3.903 -1.753 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.143 -3.189 1.491 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.996 -2.060 0.719 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.741 -1.675 0.770 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.651 -5.615 -0.170 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.948 -5.875 -0.620 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.352 -5.154 0.956 1.00 1.06 H new ATOM 779 N ALA B 18 2.254 -2.486 -2.593 1.00 0.53 N ATOM 780 CA ALA B 18 3.670 -2.167 -2.717 1.00 0.55 C ATOM 781 C ALA B 18 3.899 -1.065 -3.744 1.00 0.55 C ATOM 782 O ALA B 18 4.767 -0.210 -3.569 1.00 0.57 O ATOM 783 CB ALA B 18 4.459 -3.413 -3.093 1.00 0.58 C ATOM 0 H ALA B 18 1.963 -3.315 -3.111 1.00 0.53 H new ATOM 0 HA ALA B 18 4.021 -1.804 -1.751 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.516 -3.161 -3.183 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.331 -4.172 -2.321 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.096 -3.800 -4.045 1.00 0.58 H new ATOM 789 N ASP B 19 3.112 -1.088 -4.818 1.00 0.55 N ATOM 790 CA ASP B 19 3.231 -0.086 -5.873 1.00 0.57 C ATOM 791 C ASP B 19 3.134 1.323 -5.296 1.00 0.55 C ATOM 792 O ASP B 19 3.918 2.205 -5.648 1.00 0.57 O ATOM 793 CB ASP B 19 2.143 -0.294 -6.927 1.00 0.61 C ATOM 794 CG ASP B 19 2.534 -1.328 -7.965 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.678 -1.265 -8.463 1.00 1.58 O ATOM 796 OD2 ASP B 19 1.697 -2.200 -8.281 1.00 1.57 O ATOM 0 H ASP B 19 2.388 -1.788 -4.980 1.00 0.55 H new ATOM 0 HA ASP B 19 4.208 -0.201 -6.342 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.221 -0.606 -6.437 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.935 0.654 -7.423 1.00 0.61 H new ATOM 801 N LEU B 20 2.170 1.525 -4.405 1.00 0.52 N ATOM 802 CA LEU B 20 1.974 2.825 -3.777 1.00 0.52 C ATOM 803 C LEU B 20 3.129 3.151 -2.838 1.00 0.50 C ATOM 804 O LEU B 20 3.708 4.235 -2.904 1.00 0.50 O ATOM 805 CB LEU B 20 0.652 2.854 -3.008 1.00 0.57 C ATOM 806 CG LEU B 20 -0.535 2.209 -3.727 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.830 2.537 -3.002 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.605 2.662 -5.180 1.00 0.62 C ATOM 0 H LEU B 20 1.513 0.806 -4.102 1.00 0.52 H new ATOM 0 HA LEU B 20 1.942 3.579 -4.564 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.795 2.350 -2.052 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.402 3.892 -2.786 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.394 1.128 -3.719 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.667 2.072 -3.524 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.782 2.157 -1.982 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.971 3.618 -2.980 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.457 2.189 -5.668 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.720 3.745 -5.218 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.312 2.376 -5.695 1.00 0.62 H new ATOM 820 N GLN B 21 3.459 2.206 -1.962 1.00 0.51 N ATOM 821 CA GLN B 21 4.546 2.393 -1.006 1.00 0.52 C ATOM 822 C GLN B 21 5.817 2.862 -1.707 1.00 0.51 C ATOM 823 O GLN B 21 6.594 3.639 -1.153 1.00 0.51 O ATOM 824 CB GLN B 21 4.818 1.091 -0.250 1.00 0.56 C ATOM 825 CG GLN B 21 5.729 1.264 0.954 1.00 0.88 C ATOM 826 CD GLN B 21 6.425 -0.023 1.349 1.00 1.31 C ATOM 827 OE1 GLN B 21 5.878 -1.113 1.187 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.639 0.098 1.872 1.00 1.93 N ATOM 0 H GLN B 21 2.989 1.303 -1.894 1.00 0.51 H new ATOM 0 HA GLN B 21 4.241 3.162 -0.296 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.869 0.668 0.081 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.267 0.371 -0.934 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.478 2.024 0.732 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.144 1.630 1.798 1.00 0.88 H new ATOM 0 HE21 GLN B 21 8.054 1.022 1.988 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.156 -0.733 2.158 1.00 1.93 H new ATOM 837 N ALA B 22 6.019 2.388 -2.933 1.00 0.52 N ATOM 838 CA ALA B 22 7.192 2.762 -3.712 1.00 0.55 C ATOM 839 C ALA B 22 7.095 4.210 -4.178 1.00 0.54 C ATOM 840 O ALA B 22 8.100 4.916 -4.258 1.00 0.62 O ATOM 841 CB ALA B 22 7.352 1.830 -4.904 1.00 0.60 C ATOM 0 H ALA B 22 5.385 1.745 -3.407 1.00 0.52 H new ATOM 0 HA ALA B 22 8.071 2.669 -3.074 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.232 2.121 -5.478 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.471 0.805 -4.551 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.468 1.895 -5.538 1.00 0.60 H new ATOM 847 N LYS B 23 5.878 4.646 -4.486 1.00 0.54 N ATOM 848 CA LYS B 23 5.647 6.011 -4.944 1.00 0.55 C ATOM 849 C LYS B 23 5.905 7.014 -3.824 1.00 0.49 C ATOM 850 O LYS B 23 6.395 8.117 -4.064 1.00 0.55 O ATOM 851 CB LYS B 23 4.215 6.162 -5.460 1.00 0.59 C ATOM 852 CG LYS B 23 4.014 5.614 -6.864 1.00 0.69 C ATOM 853 CD LYS B 23 2.575 5.179 -7.091 1.00 0.76 C ATOM 854 CE LYS B 23 1.640 6.374 -7.181 1.00 0.96 C ATOM 855 NZ LYS B 23 0.568 6.166 -8.193 1.00 1.43 N ATOM 0 H LYS B 23 5.036 4.073 -4.427 1.00 0.54 H new ATOM 0 HA LYS B 23 6.343 6.217 -5.757 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.536 5.650 -4.778 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.943 7.217 -5.448 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.285 6.376 -7.595 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.681 4.767 -7.024 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.511 4.595 -8.009 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.258 4.528 -6.277 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.188 6.556 -6.206 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.213 7.265 -7.437 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 -0.048 7.003 -8.223 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 0.998 6.018 -9.128 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 0.004 5.331 -7.935 1.00 1.43 H new ATOM 869 N ARG B 24 5.572 6.623 -2.597 1.00 0.45 N ATOM 870 CA ARG B 24 5.769 7.489 -1.440 1.00 0.47 C ATOM 871 C ARG B 24 7.252 7.648 -1.122 1.00 0.52 C ATOM 872 O ARG B 24 7.719 8.747 -0.825 1.00 0.60 O ATOM 873 CB ARG B 24 5.033 6.921 -0.225 1.00 0.55 C ATOM 874 CG ARG B 24 5.174 7.773 1.026 1.00 1.05 C ATOM 875 CD ARG B 24 3.842 7.952 1.736 1.00 1.09 C ATOM 876 NE ARG B 24 3.750 9.245 2.408 1.00 1.29 N ATOM 877 CZ ARG B 24 4.427 9.556 3.511 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.247 8.673 4.066 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.284 10.755 4.059 1.00 2.12 N ATOM 0 H ARG B 24 5.165 5.713 -2.379 1.00 0.45 H new ATOM 0 HA ARG B 24 5.362 8.472 -1.679 1.00 0.47 H new ATOM 0 HB2 ARG B 24 3.975 6.818 -0.467 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.411 5.920 -0.017 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.889 7.308 1.705 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.578 8.749 0.758 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.031 7.860 1.014 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.710 7.154 2.466 1.00 1.09 H new ATOM 0 HE ARG B 24 3.131 9.951 2.009 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.361 7.750 3.647 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.763 8.917 4.911 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.656 11.438 3.635 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.802 10.995 4.904 1.00 2.12 H new ATOM 893 N THR B 25 7.988 6.542 -1.185 1.00 0.52 N ATOM 894 CA THR B 25 9.419 6.559 -0.900 1.00 0.60 C ATOM 895 C THR B 25 10.173 7.415 -1.912 1.00 0.61 C ATOM 896 O THR B 25 10.924 8.316 -1.539 1.00 0.67 O ATOM 897 CB THR B 25 9.980 5.139 -0.918 1.00 0.64 C ATOM 898 OG1 THR B 25 8.957 4.191 -0.667 1.00 0.70 O ATOM 899 CG2 THR B 25 11.076 4.915 0.101 1.00 0.75 C ATOM 0 H THR B 25 7.618 5.624 -1.431 1.00 0.52 H new ATOM 0 HA THR B 25 9.554 6.992 0.091 1.00 0.60 H new ATOM 0 HB THR B 25 10.402 5.008 -1.915 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.445 4.037 -1.488 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.430 3.886 0.035 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.903 5.597 -0.098 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.686 5.101 1.102 1.00 0.75 H new ATOM 907 N ARG B 26 9.969 7.129 -3.196 1.00 0.61 N ATOM 908 CA ARG B 26 10.633 7.874 -4.260 1.00 0.68 C ATOM 909 C ARG B 26 10.462 9.373 -4.052 1.00 0.64 C ATOM 910 O ARG B 26 11.412 10.146 -4.187 1.00 0.71 O ATOM 911 CB ARG B 26 10.078 7.463 -5.625 1.00 0.72 C ATOM 912 CG ARG B 26 8.575 7.654 -5.754 1.00 0.67 C ATOM 913 CD ARG B 26 8.088 7.307 -7.152 1.00 1.10 C ATOM 914 NE ARG B 26 8.147 5.870 -7.412 1.00 1.56 N ATOM 915 CZ ARG B 26 7.995 5.329 -8.618 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.776 6.100 -9.676 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.063 4.013 -8.767 1.00 2.89 N ATOM 0 H ARG B 26 9.350 6.387 -3.523 1.00 0.61 H new ATOM 0 HA ARG B 26 11.697 7.640 -4.230 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.577 8.044 -6.401 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.319 6.416 -5.806 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.063 7.028 -5.023 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.317 8.688 -5.524 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.063 7.656 -7.276 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.695 7.834 -7.888 1.00 1.10 H new ATOM 0 HE ARG B 26 8.314 5.246 -6.623 1.00 1.56 H new ATOM 0 HH11 ARG B 26 7.723 7.113 -9.567 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.660 5.680 -10.598 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.232 3.416 -7.957 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.947 3.598 -9.691 1.00 2.89 H new ATOM 931 N LEU B 27 9.245 9.775 -3.703 1.00 0.57 N ATOM 932 CA LEU B 27 8.956 11.179 -3.459 1.00 0.55 C ATOM 933 C LEU B 27 9.768 11.682 -2.274 1.00 0.56 C ATOM 934 O LEU B 27 10.225 12.825 -2.260 1.00 0.61 O ATOM 935 CB LEU B 27 7.460 11.385 -3.202 1.00 0.51 C ATOM 936 CG LEU B 27 6.640 11.789 -4.429 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.968 13.215 -4.843 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.889 10.827 -5.581 1.00 1.34 C ATOM 0 H LEU B 27 8.448 9.150 -3.584 1.00 0.57 H new ATOM 0 HA LEU B 27 9.234 11.749 -4.345 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.047 10.462 -2.796 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.341 12.152 -2.436 1.00 0.51 H new ATOM 0 HG LEU B 27 5.583 11.741 -4.166 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.376 13.485 -5.717 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.736 13.894 -4.023 1.00 1.38 H new ATOM 0 HD13 LEU B 27 8.028 13.289 -5.086 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.297 11.132 -6.444 1.00 1.34 H new ATOM 0 HD22 LEU B 27 7.947 10.840 -5.844 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.602 9.819 -5.282 1.00 1.34 H new ATOM 950 N VAL B 28 9.961 10.813 -1.285 1.00 0.57 N ATOM 951 CA VAL B 28 10.735 11.171 -0.104 1.00 0.63 C ATOM 952 C VAL B 28 12.186 11.419 -0.482 1.00 0.73 C ATOM 953 O VAL B 28 12.796 12.397 -0.048 1.00 0.79 O ATOM 954 CB VAL B 28 10.677 10.070 0.969 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.380 10.523 2.240 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.235 9.676 1.257 1.00 0.63 C ATOM 0 H VAL B 28 9.594 9.861 -1.279 1.00 0.57 H new ATOM 0 HA VAL B 28 10.296 12.080 0.308 1.00 0.63 H new ATOM 0 HB VAL B 28 11.198 9.192 0.588 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.328 9.731 2.987 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.424 10.745 2.019 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.892 11.418 2.626 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.216 8.896 2.018 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.685 10.546 1.615 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.770 9.303 0.344 1.00 0.63 H new ATOM 966 N GLN B 29 12.730 10.534 -1.313 1.00 0.80 N ATOM 967 CA GLN B 29 14.107 10.664 -1.771 1.00 0.92 C ATOM 968 C GLN B 29 14.330 12.055 -2.352 1.00 0.94 C ATOM 969 O GLN B 29 15.426 12.610 -2.270 1.00 1.02 O ATOM 970 CB GLN B 29 14.426 9.593 -2.818 1.00 1.05 C ATOM 971 CG GLN B 29 15.524 8.633 -2.391 1.00 1.34 C ATOM 972 CD GLN B 29 14.975 7.352 -1.792 1.00 1.63 C ATOM 973 OE1 GLN B 29 15.298 6.994 -0.659 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.142 6.652 -2.554 1.00 1.99 N ATOM 0 H GLN B 29 12.238 9.720 -1.682 1.00 0.80 H new ATOM 0 HA GLN B 29 14.775 10.523 -0.921 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.521 9.025 -3.032 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.722 10.081 -3.746 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.145 8.390 -3.253 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.168 9.124 -1.662 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.902 6.986 -3.487 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.743 5.780 -2.206 1.00 1.99 H new ATOM 983 N GLN B 30 13.270 12.616 -2.927 1.00 0.93 N ATOM 984 CA GLN B 30 13.331 13.948 -3.510 1.00 1.05 C ATOM 985 C GLN B 30 13.363 15.006 -2.411 1.00 1.03 C ATOM 986 O GLN B 30 13.954 16.072 -2.581 1.00 1.16 O ATOM 987 CB GLN B 30 12.131 14.184 -4.428 1.00 1.14 C ATOM 988 CG GLN B 30 12.386 15.221 -5.508 1.00 1.56 C ATOM 989 CD GLN B 30 12.648 14.599 -6.866 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.810 13.871 -7.400 1.00 2.32 O ATOM 991 NE2 GLN B 30 13.815 14.880 -7.431 1.00 2.39 N ATOM 0 H GLN B 30 12.358 12.166 -3.001 1.00 0.93 H new ATOM 0 HA GLN B 30 14.244 14.025 -4.100 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.854 13.241 -4.900 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.280 14.501 -3.825 1.00 1.14 H new ATOM 0 HG2 GLN B 30 11.525 15.886 -5.578 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.241 15.834 -5.223 1.00 1.56 H new ATOM 0 HE21 GLN B 30 14.480 15.488 -6.953 1.00 2.39 H new ATOM 0 HE22 GLN B 30 14.047 14.488 -8.344 1.00 2.39 H new ATOM 1000 N HIS B 31 12.728 14.700 -1.280 1.00 0.92 N ATOM 1001 CA HIS B 31 12.696 15.628 -0.153 1.00 1.01 C ATOM 1002 C HIS B 31 12.776 14.879 1.177 1.00 1.11 C ATOM 1003 O HIS B 31 11.834 14.900 1.971 1.00 1.33 O ATOM 1004 CB HIS B 31 11.431 16.491 -0.200 1.00 1.26 C ATOM 1005 CG HIS B 31 10.164 15.723 0.001 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.593 14.949 -0.982 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.350 15.618 1.079 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.481 14.406 -0.523 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.311 14.793 0.728 1.00 3.18 N ATOM 0 H HIS B 31 12.232 13.823 -1.121 1.00 0.92 H new ATOM 0 HA HIS B 31 13.566 16.279 -0.231 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.501 17.263 0.566 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.386 17.000 -1.163 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.970 14.815 -1.920 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.492 16.095 2.037 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.821 13.755 -1.077 1.00 2.71 H new