USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 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 HE2:sc= 0.133 K(o=0.13,f=-0.94) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.365 USER MOD Single : B 8 GLN : amide:sc= -0.0273 K(o=-0.027,f=-3.3!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.109 X(o=-0.11,f=-0.35) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 79:sc= 0.597 USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 GLN : amide:sc= -0.111 K(o=-0.11,f=-0.82) USER MOD Single : B 31 HIS : no HE2:sc= -2.4 K(o=-2.4,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.826 16.620 0.884 1.00 0.66 N ATOM 72 CA GLU A 7 5.308 15.884 2.032 1.00 0.63 C ATOM 73 C GLU A 7 3.784 15.832 1.999 1.00 0.59 C ATOM 74 O GLU A 7 3.171 14.916 2.544 1.00 0.56 O ATOM 75 CB GLU A 7 5.781 16.529 3.336 1.00 0.76 C ATOM 76 CG GLU A 7 5.539 15.667 4.564 1.00 0.78 C ATOM 77 CD GLU A 7 6.811 15.034 5.092 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.563 15.724 5.813 1.00 2.15 O ATOM 79 OE2 GLU A 7 7.056 13.849 4.784 1.00 1.96 O ATOM 0 HA GLU A 7 5.691 14.865 1.982 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.846 16.746 3.259 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.270 17.483 3.466 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.088 16.276 5.348 1.00 0.78 H new ATOM 0 HG3 GLU A 7 4.823 14.883 4.318 1.00 0.78 H new ATOM 86 N GLN A 8 3.179 16.820 1.349 1.00 0.64 N ATOM 87 CA GLN A 8 1.729 16.881 1.235 1.00 0.64 C ATOM 88 C GLN A 8 1.239 15.867 0.210 1.00 0.58 C ATOM 89 O GLN A 8 0.270 15.141 0.444 1.00 0.60 O ATOM 90 CB GLN A 8 1.289 18.291 0.833 1.00 0.74 C ATOM 91 CG GLN A 8 -0.158 18.600 1.185 1.00 1.08 C ATOM 92 CD GLN A 8 -0.283 19.582 2.333 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.236 19.347 3.424 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.974 20.690 2.092 1.00 2.21 N ATOM 0 H GLN A 8 3.671 17.589 0.894 1.00 0.64 H new ATOM 0 HA GLN A 8 1.292 16.640 2.204 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.937 19.018 1.323 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.427 18.413 -0.241 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.662 19.006 0.308 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.670 17.674 1.447 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.387 20.843 1.172 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.092 21.388 2.827 1.00 2.21 H new ATOM 103 N LYS A 9 1.925 15.820 -0.926 1.00 0.56 N ATOM 104 CA LYS A 9 1.575 14.894 -1.995 1.00 0.54 C ATOM 105 C LYS A 9 1.656 13.452 -1.511 1.00 0.47 C ATOM 106 O LYS A 9 0.776 12.639 -1.800 1.00 0.52 O ATOM 107 CB LYS A 9 2.501 15.095 -3.197 1.00 0.59 C ATOM 108 CG LYS A 9 2.089 16.250 -4.095 1.00 0.86 C ATOM 109 CD LYS A 9 3.131 16.521 -5.168 1.00 1.16 C ATOM 110 CE LYS A 9 2.926 15.628 -6.381 1.00 1.65 C ATOM 111 NZ LYS A 9 4.054 15.735 -7.346 1.00 2.42 N ATOM 0 H LYS A 9 2.729 16.414 -1.130 1.00 0.56 H new ATOM 0 HA LYS A 9 0.549 15.099 -2.299 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.516 15.268 -2.839 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.523 14.178 -3.786 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.132 16.023 -4.565 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.944 17.147 -3.493 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.079 17.567 -5.472 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.128 16.357 -4.758 1.00 1.16 H new ATOM 0 HE2 LYS A 9 2.823 14.593 -6.056 1.00 1.65 H new ATOM 0 HE3 LYS A 9 1.995 15.900 -6.879 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 3.876 15.111 -8.159 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 4.137 16.718 -7.676 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 4.939 15.451 -6.879 1.00 2.42 H new ATOM 125 N ILE A 10 2.714 13.137 -0.773 1.00 0.42 N ATOM 126 CA ILE A 10 2.894 11.788 -0.255 1.00 0.38 C ATOM 127 C ILE A 10 1.834 11.454 0.783 1.00 0.38 C ATOM 128 O ILE A 10 1.283 10.357 0.778 1.00 0.38 O ATOM 129 CB ILE A 10 4.282 11.573 0.372 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.641 12.713 1.325 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.338 11.428 -0.711 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.845 12.415 2.189 1.00 0.95 C ATOM 0 H ILE A 10 3.454 13.792 -0.522 1.00 0.42 H new ATOM 0 HA ILE A 10 2.798 11.125 -1.115 1.00 0.38 H new ATOM 0 HB ILE A 10 4.250 10.651 0.952 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.834 13.615 0.744 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.785 12.924 1.967 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.314 11.277 -0.250 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.098 10.572 -1.341 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.361 12.332 -1.320 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.044 13.265 2.841 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.648 11.531 2.795 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.712 12.233 1.554 1.00 0.95 H new ATOM 144 N ASP A 11 1.544 12.405 1.669 1.00 0.41 N ATOM 145 CA ASP A 11 0.535 12.196 2.703 1.00 0.46 C ATOM 146 C ASP A 11 -0.724 11.604 2.087 1.00 0.46 C ATOM 147 O ASP A 11 -1.394 10.757 2.683 1.00 0.50 O ATOM 148 CB ASP A 11 0.208 13.515 3.406 1.00 0.54 C ATOM 149 CG ASP A 11 1.063 13.743 4.637 1.00 0.75 C ATOM 150 OD1 ASP A 11 1.416 12.750 5.306 1.00 1.48 O ATOM 151 OD2 ASP A 11 1.379 14.914 4.930 1.00 1.32 O ATOM 0 H ASP A 11 1.991 13.322 1.691 1.00 0.41 H new ATOM 0 HA ASP A 11 0.931 11.499 3.442 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.353 14.340 2.709 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.844 13.520 3.692 1.00 0.54 H new ATOM 156 N ASP A 12 -1.015 12.036 0.867 1.00 0.46 N ATOM 157 CA ASP A 12 -2.173 11.537 0.142 1.00 0.51 C ATOM 158 C ASP A 12 -1.965 10.068 -0.191 1.00 0.48 C ATOM 159 O ASP A 12 -2.839 9.231 0.042 1.00 0.52 O ATOM 160 CB ASP A 12 -2.394 12.343 -1.139 1.00 0.56 C ATOM 161 CG ASP A 12 -3.355 13.498 -0.936 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.511 13.944 0.219 1.00 1.28 O ATOM 163 OD2 ASP A 12 -3.949 13.957 -1.933 1.00 1.41 O ATOM 0 H ASP A 12 -0.465 12.730 0.360 1.00 0.46 H new ATOM 0 HA ASP A 12 -3.058 11.645 0.769 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.437 12.728 -1.493 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.780 11.685 -1.917 1.00 0.56 H new ATOM 168 N ILE A 13 -0.784 9.760 -0.717 1.00 0.43 N ATOM 169 CA ILE A 13 -0.441 8.391 -1.062 1.00 0.44 C ATOM 170 C ILE A 13 -0.490 7.506 0.176 1.00 0.44 C ATOM 171 O ILE A 13 -1.069 6.427 0.151 1.00 0.47 O ATOM 172 CB ILE A 13 0.963 8.300 -1.694 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.101 9.312 -2.834 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.227 6.887 -2.197 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.432 9.240 -3.551 1.00 0.47 C ATOM 0 H ILE A 13 -0.051 10.442 -0.912 1.00 0.43 H new ATOM 0 HA ILE A 13 -1.173 8.047 -1.793 1.00 0.44 H new ATOM 0 HB ILE A 13 1.704 8.538 -0.931 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.300 9.146 -3.555 1.00 0.44 H new ATOM 0 HG13 ILE A 13 0.967 10.317 -2.434 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.222 6.838 -2.640 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.167 6.187 -1.364 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.482 6.623 -2.948 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.458 9.986 -4.346 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.238 9.436 -2.843 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.560 8.247 -3.981 1.00 0.47 H new ATOM 187 N ASP A 14 0.114 7.980 1.264 1.00 0.43 N ATOM 188 CA ASP A 14 0.134 7.237 2.522 1.00 0.47 C ATOM 189 C ASP A 14 -1.260 6.737 2.883 1.00 0.51 C ATOM 190 O ASP A 14 -1.414 5.670 3.476 1.00 0.55 O ATOM 191 CB ASP A 14 0.678 8.119 3.648 1.00 0.49 C ATOM 192 CG ASP A 14 1.602 7.360 4.580 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.152 6.322 4.158 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.777 7.806 5.734 1.00 1.26 O ATOM 0 H ASP A 14 0.597 8.878 1.299 1.00 0.43 H new ATOM 0 HA ASP A 14 0.787 6.374 2.395 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.215 8.964 3.217 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.155 8.528 4.220 1.00 0.49 H new ATOM 199 N HIS A 15 -2.274 7.513 2.514 1.00 0.51 N ATOM 200 CA HIS A 15 -3.653 7.143 2.792 1.00 0.56 C ATOM 201 C HIS A 15 -4.109 6.043 1.843 1.00 0.57 C ATOM 202 O HIS A 15 -4.967 5.226 2.182 1.00 0.62 O ATOM 203 CB HIS A 15 -4.568 8.361 2.656 1.00 0.59 C ATOM 204 CG HIS A 15 -5.827 8.259 3.459 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.274 7.076 4.011 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.737 9.200 3.804 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.404 7.295 4.660 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.705 8.575 4.550 1.00 1.11 N ATOM 0 H HIS A 15 -2.165 8.400 2.023 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.710 6.771 3.815 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -4.021 9.252 2.965 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.827 8.495 1.606 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.805 6.174 3.931 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.707 10.247 3.541 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.983 6.553 5.190 1.00 1.04 H new ATOM 217 N GLU A 16 -3.526 6.029 0.649 1.00 0.54 N ATOM 218 CA GLU A 16 -3.868 5.032 -0.353 1.00 0.57 C ATOM 219 C GLU A 16 -3.068 3.752 -0.146 1.00 0.57 C ATOM 220 O GLU A 16 -3.559 2.654 -0.404 1.00 0.63 O ATOM 221 CB GLU A 16 -3.616 5.586 -1.758 1.00 0.56 C ATOM 222 CG GLU A 16 -4.078 7.022 -1.935 1.00 0.57 C ATOM 223 CD GLU A 16 -3.499 7.671 -3.179 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.360 7.325 -3.553 1.00 1.99 O ATOM 225 OE2 GLU A 16 -4.187 8.525 -3.776 1.00 2.07 O ATOM 0 H GLU A 16 -2.815 6.698 0.354 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.927 4.795 -0.247 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.550 5.526 -1.978 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -4.128 4.956 -2.486 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -5.166 7.046 -1.990 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.790 7.603 -1.059 1.00 0.57 H new ATOM 232 N ILE A 17 -1.836 3.902 0.327 1.00 0.54 N ATOM 233 CA ILE A 17 -0.961 2.764 0.574 1.00 0.57 C ATOM 234 C ILE A 17 -1.521 1.885 1.687 1.00 0.59 C ATOM 235 O ILE A 17 -1.346 0.666 1.681 1.00 0.62 O ATOM 236 CB ILE A 17 0.456 3.223 0.968 1.00 0.59 C ATOM 237 CG1 ILE A 17 0.979 4.259 -0.027 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.399 2.030 1.040 1.00 0.66 C ATOM 239 CD1 ILE A 17 1.979 5.223 0.572 1.00 0.94 C ATOM 0 H ILE A 17 -1.420 4.807 0.548 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.906 2.193 -0.353 1.00 0.57 H new ATOM 0 HB ILE A 17 0.408 3.686 1.954 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.443 3.742 -0.867 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.137 4.824 -0.427 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.396 2.371 1.319 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.035 1.323 1.785 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.442 1.541 0.067 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.306 5.929 -0.191 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.513 5.767 1.393 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.839 4.669 0.947 1.00 0.94 H new ATOM 251 N ALA A 18 -2.194 2.519 2.642 1.00 0.58 N ATOM 252 CA ALA A 18 -2.780 1.808 3.771 1.00 0.61 C ATOM 253 C ALA A 18 -4.108 1.164 3.389 1.00 0.62 C ATOM 254 O ALA A 18 -4.424 0.062 3.836 1.00 0.66 O ATOM 255 CB ALA A 18 -2.970 2.757 4.945 1.00 0.65 C ATOM 0 H ALA A 18 -2.347 3.527 2.656 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.095 1.013 4.064 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.408 2.216 5.783 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.004 3.166 5.242 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.634 3.570 4.652 1.00 0.65 H new ATOM 261 N ASP A 19 -4.885 1.856 2.559 1.00 0.61 N ATOM 262 CA ASP A 19 -6.180 1.346 2.119 1.00 0.64 C ATOM 263 C ASP A 19 -6.039 -0.053 1.526 1.00 0.61 C ATOM 264 O ASP A 19 -6.825 -0.951 1.828 1.00 0.66 O ATOM 265 CB ASP A 19 -6.801 2.291 1.089 1.00 0.66 C ATOM 266 CG ASP A 19 -7.721 3.314 1.725 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.510 3.649 2.909 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.654 3.782 1.038 1.00 1.64 O ATOM 0 H ASP A 19 -4.640 2.770 2.178 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.835 1.288 2.988 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.008 2.807 0.548 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.360 1.709 0.356 1.00 0.66 H new ATOM 273 N LEU A 20 -5.027 -0.229 0.683 1.00 0.56 N ATOM 274 CA LEU A 20 -4.779 -1.518 0.050 1.00 0.54 C ATOM 275 C LEU A 20 -4.313 -2.546 1.074 1.00 0.52 C ATOM 276 O LEU A 20 -4.846 -3.654 1.142 1.00 0.50 O ATOM 277 CB LEU A 20 -3.736 -1.375 -1.060 1.00 0.58 C ATOM 278 CG LEU A 20 -3.894 -0.141 -1.952 1.00 0.58 C ATOM 279 CD1 LEU A 20 -3.029 -0.273 -3.194 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.351 0.070 -2.339 1.00 0.62 C ATOM 0 H LEU A 20 -4.367 0.504 0.423 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.715 -1.866 -0.386 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.746 -1.349 -0.604 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.774 -2.265 -1.689 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.565 0.731 -1.387 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.152 0.612 -3.819 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.983 -0.368 -2.901 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.330 -1.158 -3.755 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.435 0.953 -2.972 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.713 -0.803 -2.883 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.950 0.211 -1.439 1.00 0.62 H new ATOM 292 N GLN A 21 -3.314 -2.173 1.868 1.00 0.54 N ATOM 293 CA GLN A 21 -2.773 -3.063 2.891 1.00 0.55 C ATOM 294 C GLN A 21 -3.885 -3.646 3.757 1.00 0.53 C ATOM 295 O GLN A 21 -3.827 -4.805 4.166 1.00 0.53 O ATOM 296 CB GLN A 21 -1.767 -2.315 3.768 1.00 0.60 C ATOM 297 CG GLN A 21 -0.594 -3.172 4.215 1.00 0.87 C ATOM 298 CD GLN A 21 0.612 -2.346 4.616 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.600 -1.665 5.641 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.663 -2.402 3.806 1.00 1.74 N ATOM 0 H GLN A 21 -2.862 -1.260 1.823 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.266 -3.885 2.386 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.388 -1.454 3.218 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.281 -1.930 4.649 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.902 -3.792 5.057 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.314 -3.848 3.407 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.629 -2.980 2.966 1.00 1.74 H new ATOM 0 HE22 GLN A 21 2.504 -1.867 4.024 1.00 1.74 H new ATOM 309 N ALA A 22 -4.900 -2.833 4.031 1.00 0.55 N ATOM 310 CA ALA A 22 -6.028 -3.268 4.843 1.00 0.57 C ATOM 311 C ALA A 22 -6.852 -4.321 4.112 1.00 0.55 C ATOM 312 O ALA A 22 -7.369 -5.256 4.723 1.00 0.65 O ATOM 313 CB ALA A 22 -6.900 -2.079 5.218 1.00 0.65 C ATOM 0 H ALA A 22 -4.963 -1.870 3.702 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.636 -3.717 5.756 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.739 -2.420 5.825 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.310 -1.360 5.786 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.277 -1.604 4.312 1.00 0.65 H new ATOM 319 N LYS A 23 -6.966 -4.162 2.798 1.00 0.53 N ATOM 320 CA LYS A 23 -7.725 -5.098 1.977 1.00 0.55 C ATOM 321 C LYS A 23 -7.085 -6.483 1.997 1.00 0.50 C ATOM 322 O LYS A 23 -7.777 -7.498 1.923 1.00 0.57 O ATOM 323 CB LYS A 23 -7.816 -4.588 0.538 1.00 0.61 C ATOM 324 CG LYS A 23 -9.037 -3.722 0.276 1.00 0.70 C ATOM 325 CD LYS A 23 -8.683 -2.244 0.273 1.00 0.79 C ATOM 326 CE LYS A 23 -9.499 -1.477 -0.756 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.687 -0.819 -0.145 1.00 1.53 N ATOM 0 H LYS A 23 -6.542 -3.393 2.278 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.729 -5.175 2.393 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.918 -4.015 0.307 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.833 -5.441 -0.141 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.477 -3.993 -0.683 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.791 -3.915 1.039 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -8.859 -1.825 1.264 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.621 -2.124 0.060 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.870 -0.723 -1.229 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.826 -2.159 -1.541 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -11.216 -0.307 -0.879 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -11.301 -1.540 0.285 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -10.375 -0.149 0.587 1.00 1.53 H new ATOM 341 N ARG A 24 -5.760 -6.517 2.091 1.00 0.46 N ATOM 342 CA ARG A 24 -5.026 -7.778 2.116 1.00 0.50 C ATOM 343 C ARG A 24 -5.177 -8.477 3.465 1.00 0.52 C ATOM 344 O ARG A 24 -5.444 -9.677 3.528 1.00 0.60 O ATOM 345 CB ARG A 24 -3.545 -7.534 1.823 1.00 0.61 C ATOM 346 CG ARG A 24 -3.123 -7.963 0.428 1.00 1.15 C ATOM 347 CD ARG A 24 -1.649 -8.336 0.380 1.00 1.41 C ATOM 348 NE ARG A 24 -1.445 -9.706 -0.085 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.431 -10.482 0.298 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.487 -10.024 1.141 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.332 -11.718 -0.169 1.00 2.74 N ATOM 0 H ARG A 24 -5.172 -5.686 2.151 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.445 -8.425 1.345 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.328 -6.473 1.949 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.945 -8.072 2.557 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.725 -8.814 0.111 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.318 -7.155 -0.277 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.122 -7.647 -0.280 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.214 -8.222 1.373 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.121 -10.093 -0.744 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.419 -9.072 1.501 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.260 -10.624 1.429 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.031 -12.074 -0.821 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.443 -12.313 0.123 1.00 2.74 H new ATOM 365 N THR A 25 -4.999 -7.719 4.542 1.00 0.53 N ATOM 366 CA THR A 25 -5.105 -8.264 5.891 1.00 0.60 C ATOM 367 C THR A 25 -6.484 -8.859 6.138 1.00 0.59 C ATOM 368 O THR A 25 -6.610 -10.018 6.532 1.00 0.67 O ATOM 369 CB THR A 25 -4.827 -7.175 6.925 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.033 -6.143 6.368 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.117 -7.688 8.159 1.00 0.81 C ATOM 0 H THR A 25 -4.780 -6.723 4.507 1.00 0.53 H new ATOM 0 HA THR A 25 -4.363 -9.057 5.988 1.00 0.60 H new ATOM 0 HB THR A 25 -5.807 -6.801 7.220 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.868 -5.455 7.046 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.950 -6.863 8.852 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.730 -8.449 8.641 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.158 -8.121 7.874 1.00 0.81 H new ATOM 379 N ARG A 26 -7.519 -8.057 5.904 1.00 0.56 N ATOM 380 CA ARG A 26 -8.892 -8.505 6.104 1.00 0.61 C ATOM 381 C ARG A 26 -9.129 -9.825 5.382 1.00 0.58 C ATOM 382 O ARG A 26 -9.693 -10.767 5.945 1.00 0.65 O ATOM 383 CB ARG A 26 -9.877 -7.446 5.607 1.00 0.64 C ATOM 384 CG ARG A 26 -9.548 -6.909 4.222 1.00 0.59 C ATOM 385 CD ARG A 26 -10.469 -7.493 3.163 1.00 1.02 C ATOM 386 NE ARG A 26 -11.879 -7.298 3.495 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.523 -6.143 3.348 1.00 1.88 C ATOM 388 NH1 ARG A 26 -11.888 -5.077 2.873 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.804 -6.051 3.675 1.00 2.54 N ATOM 0 H ARG A 26 -7.432 -7.095 5.576 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.054 -8.657 7.171 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.880 -7.873 5.593 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.893 -6.617 6.314 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.635 -5.823 4.222 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -8.513 -7.146 3.976 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.256 -7.028 2.201 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.266 -8.558 3.054 1.00 1.02 H new ATOM 0 HE ARG A 26 -12.400 -8.095 3.861 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -10.902 -5.142 2.619 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.386 -4.194 2.762 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -14.297 -6.866 4.040 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.297 -5.165 3.562 1.00 2.54 H new ATOM 403 N LEU A 27 -8.677 -9.893 4.137 1.00 0.51 N ATOM 404 CA LEU A 27 -8.823 -11.104 3.345 1.00 0.51 C ATOM 405 C LEU A 27 -8.088 -12.258 4.013 1.00 0.53 C ATOM 406 O LEU A 27 -8.545 -13.400 3.981 1.00 0.59 O ATOM 407 CB LEU A 27 -8.293 -10.888 1.927 1.00 0.47 C ATOM 408 CG LEU A 27 -9.354 -10.497 0.892 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.947 -9.229 0.156 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.584 -11.635 -0.093 1.00 1.35 C ATOM 0 H LEU A 27 -8.208 -9.126 3.656 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.883 -11.350 3.281 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.530 -10.110 1.955 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.803 -11.803 1.595 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.288 -10.302 1.418 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.714 -8.970 -0.574 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -8.835 -8.413 0.871 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.000 -9.394 -0.357 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.340 -11.339 -0.820 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.652 -11.862 -0.611 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -9.925 -12.519 0.446 1.00 1.35 H new ATOM 599 N GLU B 7 -6.315 -16.434 -1.137 1.00 0.60 N ATOM 600 CA GLU B 7 -4.895 -16.099 -1.166 1.00 0.59 C ATOM 601 C GLU B 7 -4.497 -15.536 -2.526 1.00 0.57 C ATOM 602 O GLU B 7 -3.511 -14.810 -2.644 1.00 0.53 O ATOM 603 CB GLU B 7 -4.052 -17.335 -0.845 1.00 0.75 C ATOM 604 CG GLU B 7 -2.833 -17.034 0.011 1.00 0.78 C ATOM 605 CD GLU B 7 -1.940 -18.244 0.200 1.00 1.29 C ATOM 606 OE1 GLU B 7 -1.692 -18.960 -0.792 1.00 1.94 O ATOM 607 OE2 GLU B 7 -1.488 -18.475 1.342 1.00 1.93 O ATOM 0 HA GLU B 7 -4.711 -15.336 -0.410 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -4.675 -18.066 -0.330 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -3.726 -17.795 -1.778 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.258 -16.232 -0.451 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.159 -16.672 0.986 1.00 0.78 H new ATOM 614 N GLN B 8 -5.273 -15.872 -3.552 1.00 0.64 N ATOM 615 CA GLN B 8 -5.003 -15.393 -4.900 1.00 0.69 C ATOM 616 C GLN B 8 -5.464 -13.949 -5.052 1.00 0.63 C ATOM 617 O GLN B 8 -4.759 -13.112 -5.618 1.00 0.67 O ATOM 618 CB GLN B 8 -5.706 -16.281 -5.928 1.00 0.82 C ATOM 619 CG GLN B 8 -5.224 -16.063 -7.352 1.00 1.18 C ATOM 620 CD GLN B 8 -6.230 -15.310 -8.200 1.00 1.54 C ATOM 621 OE1 GLN B 8 -6.825 -14.328 -7.755 1.00 2.16 O ATOM 622 NE2 GLN B 8 -6.426 -15.768 -9.432 1.00 2.22 N ATOM 0 H GLN B 8 -6.093 -16.474 -3.474 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.928 -15.436 -5.075 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.553 -17.326 -5.658 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.779 -16.094 -5.884 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.285 -15.510 -7.333 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -5.016 -17.029 -7.813 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -5.911 -16.585 -9.760 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -7.091 -15.302 -10.049 1.00 2.22 H new ATOM 631 N LYS B 9 -6.654 -13.666 -4.536 1.00 0.57 N ATOM 632 CA LYS B 9 -7.218 -12.325 -4.605 1.00 0.58 C ATOM 633 C LYS B 9 -6.318 -11.322 -3.893 1.00 0.50 C ATOM 634 O LYS B 9 -6.115 -10.206 -4.372 1.00 0.59 O ATOM 635 CB LYS B 9 -8.619 -12.306 -3.987 1.00 0.64 C ATOM 636 CG LYS B 9 -9.728 -12.082 -5.005 1.00 1.01 C ATOM 637 CD LYS B 9 -10.880 -13.052 -4.798 1.00 1.26 C ATOM 638 CE LYS B 9 -10.805 -14.220 -5.767 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.157 -14.718 -6.143 1.00 2.37 N ATOM 0 H LYS B 9 -7.247 -14.349 -4.065 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.290 -12.039 -5.654 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.794 -13.251 -3.473 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.664 -11.520 -3.233 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -10.094 -11.058 -4.926 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.328 -12.200 -6.012 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.863 -13.426 -3.774 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.827 -12.528 -4.931 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -10.269 -13.913 -6.665 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -10.232 -15.030 -5.315 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.062 -15.514 -6.805 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.660 -15.035 -5.290 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -12.695 -13.953 -6.597 1.00 2.37 H new ATOM 653 N ILE B 10 -5.776 -11.726 -2.749 1.00 0.41 N ATOM 654 CA ILE B 10 -4.897 -10.855 -1.983 1.00 0.38 C ATOM 655 C ILE B 10 -3.587 -10.615 -2.716 1.00 0.36 C ATOM 656 O ILE B 10 -3.094 -9.491 -2.761 1.00 0.37 O ATOM 657 CB ILE B 10 -4.584 -11.419 -0.586 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.156 -12.885 -0.665 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.783 -11.259 0.332 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.570 -13.407 0.628 1.00 1.11 C ATOM 0 H ILE B 10 -5.930 -12.646 -2.335 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.435 -9.914 -1.866 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.751 -10.851 -0.171 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.018 -13.494 -0.937 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.421 -12.999 -1.461 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.544 -11.663 1.316 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.032 -10.202 0.424 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.635 -11.797 -0.084 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.287 -14.452 0.503 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.689 -12.822 0.891 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.311 -13.324 1.423 1.00 1.11 H new ATOM 672 N ASP B 11 -3.026 -11.673 -3.298 1.00 0.39 N ATOM 673 CA ASP B 11 -1.773 -11.557 -4.037 1.00 0.47 C ATOM 674 C ASP B 11 -1.854 -10.396 -5.018 1.00 0.48 C ATOM 675 O ASP B 11 -0.875 -9.683 -5.251 1.00 0.52 O ATOM 676 CB ASP B 11 -1.470 -12.857 -4.785 1.00 0.58 C ATOM 677 CG ASP B 11 -0.085 -12.858 -5.404 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.903 -12.730 -4.650 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.010 -12.986 -6.643 1.00 1.45 O ATOM 0 H ASP B 11 -3.417 -12.615 -3.272 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.966 -11.369 -3.328 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.558 -13.698 -4.097 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -2.215 -13.005 -5.567 1.00 0.58 H new ATOM 684 N ASP B 12 -3.046 -10.197 -5.566 1.00 0.48 N ATOM 685 CA ASP B 12 -3.279 -9.107 -6.502 1.00 0.53 C ATOM 686 C ASP B 12 -3.135 -7.782 -5.772 1.00 0.49 C ATOM 687 O ASP B 12 -2.445 -6.869 -6.230 1.00 0.54 O ATOM 688 CB ASP B 12 -4.671 -9.224 -7.129 1.00 0.60 C ATOM 689 CG ASP B 12 -4.613 -9.553 -8.607 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.917 -10.526 -8.971 1.00 1.44 O ATOM 691 OD2 ASP B 12 -5.262 -8.841 -9.400 1.00 1.32 O ATOM 0 H ASP B 12 -3.865 -10.776 -5.378 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.543 -9.159 -7.305 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.237 -9.997 -6.609 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.210 -8.287 -6.989 1.00 0.60 H new ATOM 696 N ILE B 13 -3.778 -7.697 -4.613 1.00 0.43 N ATOM 697 CA ILE B 13 -3.713 -6.501 -3.795 1.00 0.44 C ATOM 698 C ILE B 13 -2.272 -6.220 -3.390 1.00 0.42 C ATOM 699 O ILE B 13 -1.802 -5.093 -3.494 1.00 0.45 O ATOM 700 CB ILE B 13 -4.579 -6.638 -2.527 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.000 -7.067 -2.898 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.597 -5.329 -1.748 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.943 -7.137 -1.716 1.00 0.50 C ATOM 0 H ILE B 13 -4.350 -8.446 -4.222 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.099 -5.673 -4.390 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.143 -7.407 -1.889 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.402 -6.367 -3.631 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.961 -8.044 -3.379 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.213 -5.445 -0.856 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.581 -5.066 -1.455 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.010 -4.538 -2.374 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.931 -7.448 -2.056 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.565 -7.859 -0.992 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.013 -6.155 -1.248 1.00 0.50 H new ATOM 715 N ASP B 14 -1.574 -7.260 -2.939 1.00 0.40 N ATOM 716 CA ASP B 14 -0.178 -7.131 -2.525 1.00 0.43 C ATOM 717 C ASP B 14 0.634 -6.380 -3.573 1.00 0.46 C ATOM 718 O ASP B 14 1.574 -5.654 -3.244 1.00 0.48 O ATOM 719 CB ASP B 14 0.434 -8.511 -2.285 1.00 0.44 C ATOM 720 CG ASP B 14 1.387 -8.526 -1.106 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.260 -7.644 -0.231 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.260 -9.418 -1.058 1.00 1.32 O ATOM 0 H ASP B 14 -1.953 -8.203 -2.851 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.153 -6.562 -1.596 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.364 -9.234 -2.113 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.965 -8.830 -3.182 1.00 0.44 H new ATOM 727 N HIS B 15 0.261 -6.549 -4.836 1.00 0.47 N ATOM 728 CA HIS B 15 0.950 -5.879 -5.928 1.00 0.52 C ATOM 729 C HIS B 15 0.554 -4.410 -5.981 1.00 0.53 C ATOM 730 O HIS B 15 1.334 -3.557 -6.407 1.00 0.56 O ATOM 731 CB HIS B 15 0.619 -6.556 -7.259 1.00 0.56 C ATOM 732 CG HIS B 15 1.715 -6.451 -8.274 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.804 -5.619 -8.121 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.888 -7.081 -9.460 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.598 -5.740 -9.170 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.066 -6.621 -9.997 1.00 1.19 N ATOM 0 H HIS B 15 -0.514 -7.144 -5.127 1.00 0.47 H new ATOM 0 HA HIS B 15 2.024 -5.949 -5.754 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.403 -7.609 -7.078 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.288 -6.110 -7.668 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.224 -7.809 -9.902 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.525 -5.208 -9.325 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.465 -6.913 -10.889 1.00 1.19 H new ATOM 745 N GLU B 16 -0.666 -4.123 -5.543 1.00 0.52 N ATOM 746 CA GLU B 16 -1.172 -2.758 -5.539 1.00 0.56 C ATOM 747 C GLU B 16 -0.728 -2.013 -4.284 1.00 0.57 C ATOM 748 O GLU B 16 -0.478 -0.810 -4.323 1.00 0.64 O ATOM 749 CB GLU B 16 -2.699 -2.759 -5.632 1.00 0.58 C ATOM 750 CG GLU B 16 -3.244 -3.760 -6.637 1.00 0.59 C ATOM 751 CD GLU B 16 -4.735 -3.992 -6.478 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.270 -3.692 -5.390 1.00 2.03 O ATOM 753 OE2 GLU B 16 -5.366 -4.475 -7.441 1.00 1.99 O ATOM 0 H GLU B 16 -1.322 -4.818 -5.186 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.761 -2.243 -6.407 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.115 -2.980 -4.649 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -3.039 -1.760 -5.905 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -3.041 -3.403 -7.647 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.718 -4.708 -6.522 1.00 0.59 H new ATOM 760 N ILE B 17 -0.629 -2.739 -3.178 1.00 0.53 N ATOM 761 CA ILE B 17 -0.216 -2.155 -1.908 1.00 0.57 C ATOM 762 C ILE B 17 1.223 -1.658 -1.985 1.00 0.57 C ATOM 763 O ILE B 17 1.584 -0.663 -1.356 1.00 0.61 O ATOM 764 CB ILE B 17 -0.330 -3.174 -0.757 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.703 -3.846 -0.773 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.086 -2.495 0.581 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.700 -5.238 -0.182 1.00 1.06 C ATOM 0 H ILE B 17 -0.830 -3.738 -3.135 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.884 -1.317 -1.709 1.00 0.57 H new ATOM 0 HB ILE B 17 0.432 -3.941 -0.898 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.409 -3.226 -0.219 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.062 -3.897 -1.801 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.170 -3.229 1.382 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.913 -2.060 0.591 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.826 -1.708 0.730 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.706 -5.654 -0.226 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.020 -5.873 -0.750 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.372 -5.192 0.856 1.00 1.06 H new ATOM 779 N ALA B 18 2.040 -2.364 -2.759 1.00 0.53 N ATOM 780 CA ALA B 18 3.442 -2.008 -2.924 1.00 0.55 C ATOM 781 C ALA B 18 3.608 -0.858 -3.912 1.00 0.55 C ATOM 782 O ALA B 18 4.461 0.010 -3.730 1.00 0.57 O ATOM 783 CB ALA B 18 4.241 -3.219 -3.383 1.00 0.58 C ATOM 0 H ALA B 18 1.752 -3.190 -3.284 1.00 0.53 H new ATOM 0 HA ALA B 18 3.822 -1.677 -1.958 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.288 -2.940 -3.503 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.160 -4.012 -2.639 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.849 -3.574 -4.336 1.00 0.58 H new ATOM 789 N ASP B 19 2.786 -0.857 -4.959 1.00 0.55 N ATOM 790 CA ASP B 19 2.844 0.189 -5.975 1.00 0.57 C ATOM 791 C ASP B 19 2.741 1.574 -5.341 1.00 0.55 C ATOM 792 O ASP B 19 3.482 2.489 -5.700 1.00 0.57 O ATOM 793 CB ASP B 19 1.722 -0.002 -6.996 1.00 0.61 C ATOM 794 CG ASP B 19 2.153 -0.849 -8.177 1.00 0.93 C ATOM 795 OD1 ASP B 19 2.530 -2.020 -7.962 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.113 -0.342 -9.318 1.00 1.57 O ATOM 0 H ASP B 19 2.073 -1.568 -5.125 1.00 0.55 H new ATOM 0 HA ASP B 19 3.806 0.114 -6.482 1.00 0.57 H new ATOM 0 HB2 ASP B 19 0.867 -0.471 -6.509 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.390 0.973 -7.353 1.00 0.61 H new ATOM 801 N LEU B 20 1.819 1.717 -4.397 1.00 0.52 N ATOM 802 CA LEU B 20 1.619 2.989 -3.711 1.00 0.52 C ATOM 803 C LEU B 20 2.799 3.309 -2.800 1.00 0.50 C ATOM 804 O LEU B 20 3.344 4.412 -2.838 1.00 0.50 O ATOM 805 CB LEU B 20 0.325 2.959 -2.898 1.00 0.57 C ATOM 806 CG LEU B 20 -0.868 2.304 -3.596 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.138 2.526 -2.793 1.00 0.63 C ATOM 808 CD2 LEU B 20 -1.031 2.843 -5.011 1.00 0.62 C ATOM 0 H LEU B 20 1.198 0.969 -4.089 1.00 0.52 H new ATOM 0 HA LEU B 20 1.545 3.771 -4.467 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.514 2.430 -1.964 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.055 3.982 -2.636 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.680 1.232 -3.661 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.978 2.054 -3.303 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -2.023 2.088 -1.801 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.326 3.595 -2.698 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.886 2.362 -5.487 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -1.195 3.920 -4.973 1.00 0.62 H new ATOM 0 HD23 LEU B 20 -0.129 2.633 -5.586 1.00 0.62 H new ATOM 820 N GLN B 21 3.185 2.337 -1.978 1.00 0.51 N ATOM 821 CA GLN B 21 4.297 2.514 -1.050 1.00 0.52 C ATOM 822 C GLN B 21 5.546 3.011 -1.772 1.00 0.51 C ATOM 823 O GLN B 21 6.284 3.847 -1.251 1.00 0.51 O ATOM 824 CB GLN B 21 4.601 1.198 -0.332 1.00 0.56 C ATOM 825 CG GLN B 21 5.311 1.381 0.999 1.00 0.88 C ATOM 826 CD GLN B 21 5.325 0.114 1.832 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.732 0.059 2.908 1.00 1.98 O ATOM 828 NE2 GLN B 21 6.005 -0.913 1.335 1.00 1.93 N ATOM 0 H GLN B 21 2.744 1.418 -1.936 1.00 0.51 H new ATOM 0 HA GLN B 21 4.005 3.266 -0.317 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.667 0.661 -0.165 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.217 0.574 -0.980 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.336 1.704 0.818 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.821 2.176 1.562 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.482 -0.823 0.438 1.00 1.93 H new ATOM 0 HE22 GLN B 21 6.050 -1.792 1.850 1.00 1.93 H new ATOM 837 N ALA B 22 5.776 2.491 -2.972 1.00 0.52 N ATOM 838 CA ALA B 22 6.936 2.882 -3.765 1.00 0.55 C ATOM 839 C ALA B 22 6.862 4.351 -4.163 1.00 0.54 C ATOM 840 O ALA B 22 7.868 5.060 -4.152 1.00 0.62 O ATOM 841 CB ALA B 22 7.048 2.003 -5.002 1.00 0.60 C ATOM 0 H ALA B 22 5.175 1.798 -3.417 1.00 0.52 H new ATOM 0 HA ALA B 22 7.827 2.745 -3.152 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.918 2.305 -5.585 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.158 0.962 -4.700 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.149 2.112 -5.608 1.00 0.60 H new ATOM 847 N LYS B 23 5.664 4.802 -4.515 1.00 0.54 N ATOM 848 CA LYS B 23 5.454 6.187 -4.919 1.00 0.55 C ATOM 849 C LYS B 23 5.672 7.140 -3.747 1.00 0.49 C ATOM 850 O LYS B 23 6.145 8.262 -3.926 1.00 0.55 O ATOM 851 CB LYS B 23 4.041 6.366 -5.479 1.00 0.59 C ATOM 852 CG LYS B 23 3.980 6.342 -6.997 1.00 0.69 C ATOM 853 CD LYS B 23 3.978 4.920 -7.533 1.00 0.76 C ATOM 854 CE LYS B 23 2.575 4.460 -7.894 1.00 0.96 C ATOM 855 NZ LYS B 23 2.552 3.695 -9.172 1.00 1.43 N ATOM 0 H LYS B 23 4.821 4.227 -4.529 1.00 0.54 H new ATOM 0 HA LYS B 23 6.181 6.425 -5.695 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.401 5.576 -5.086 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.635 7.313 -5.122 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.082 6.860 -7.334 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.833 6.884 -7.405 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.618 4.861 -8.413 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.401 4.248 -6.786 1.00 0.76 H new ATOM 0 HE2 LYS B 23 2.179 3.838 -7.091 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.919 5.327 -7.978 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.577 3.400 -9.382 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.905 4.297 -9.943 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 3.157 2.854 -9.084 1.00 1.43 H new ATOM 869 N ARG B 24 5.318 6.686 -2.551 1.00 0.45 N ATOM 870 CA ARG B 24 5.469 7.499 -1.348 1.00 0.47 C ATOM 871 C ARG B 24 6.938 7.636 -0.952 1.00 0.52 C ATOM 872 O ARG B 24 7.399 8.725 -0.613 1.00 0.60 O ATOM 873 CB ARG B 24 4.673 6.888 -0.194 1.00 0.55 C ATOM 874 CG ARG B 24 4.799 7.661 1.110 1.00 1.05 C ATOM 875 CD ARG B 24 3.438 7.945 1.726 1.00 1.09 C ATOM 876 NE ARG B 24 3.476 9.094 2.627 1.00 1.29 N ATOM 877 CZ ARG B 24 4.074 9.084 3.817 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.685 7.988 4.251 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.063 10.173 4.574 1.00 2.12 N ATOM 0 H ARG B 24 4.924 5.759 -2.387 1.00 0.45 H new ATOM 0 HA ARG B 24 5.081 8.494 -1.566 1.00 0.47 H new ATOM 0 HB2 ARG B 24 3.621 6.837 -0.476 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.010 5.864 -0.033 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.406 7.092 1.814 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.320 8.601 0.928 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.712 8.129 0.934 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.097 7.066 2.273 1.00 1.09 H new ATOM 0 HE ARG B 24 3.018 9.955 2.327 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.698 7.148 3.672 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.141 7.986 5.163 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.597 11.018 4.245 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.521 10.165 5.485 1.00 2.12 H new ATOM 893 N THR B 25 7.666 6.524 -0.991 1.00 0.52 N ATOM 894 CA THR B 25 9.079 6.521 -0.628 1.00 0.60 C ATOM 895 C THR B 25 9.895 7.389 -1.577 1.00 0.61 C ATOM 896 O THR B 25 10.598 8.305 -1.147 1.00 0.67 O ATOM 897 CB THR B 25 9.628 5.097 -0.642 1.00 0.64 C ATOM 898 OG1 THR B 25 8.595 4.157 -0.412 1.00 0.70 O ATOM 899 CG2 THR B 25 10.707 4.861 0.393 1.00 0.75 C ATOM 0 H THR B 25 7.301 5.614 -1.270 1.00 0.52 H new ATOM 0 HA THR B 25 9.162 6.933 0.378 1.00 0.60 H new ATOM 0 HB THR B 25 10.064 4.966 -1.632 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.084 4.024 -1.237 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.053 3.829 0.329 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.542 5.536 0.208 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.303 5.047 1.388 1.00 0.75 H new ATOM 907 N ARG B 26 9.802 7.096 -2.871 1.00 0.61 N ATOM 908 CA ARG B 26 10.537 7.851 -3.882 1.00 0.68 C ATOM 909 C ARG B 26 10.356 9.347 -3.666 1.00 0.64 C ATOM 910 O ARG B 26 11.307 10.123 -3.773 1.00 0.71 O ATOM 911 CB ARG B 26 10.069 7.460 -5.285 1.00 0.72 C ATOM 912 CG ARG B 26 8.556 7.411 -5.434 1.00 0.67 C ATOM 913 CD ARG B 26 8.024 8.625 -6.179 1.00 1.10 C ATOM 914 NE ARG B 26 7.182 8.246 -7.310 1.00 1.56 N ATOM 915 CZ ARG B 26 7.627 7.589 -8.379 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.904 7.238 -8.467 1.00 2.60 N ATOM 917 NH2 ARG B 26 6.793 7.282 -9.364 1.00 2.89 N ATOM 0 H ARG B 26 9.226 6.342 -3.244 1.00 0.61 H new ATOM 0 HA ARG B 26 11.596 7.611 -3.787 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.473 8.172 -6.005 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.482 6.483 -5.537 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.272 6.504 -5.967 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.095 7.358 -4.448 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.451 9.249 -5.493 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.860 9.227 -6.535 1.00 1.10 H new ATOM 0 HE ARG B 26 6.194 8.500 -7.279 1.00 1.56 H new ATOM 0 HH11 ARG B 26 9.550 7.471 -7.713 1.00 2.60 H new ATOM 0 HH12 ARG B 26 9.239 6.735 -9.288 1.00 2.60 H new ATOM 0 HH21 ARG B 26 5.811 7.549 -9.302 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.134 6.779 -10.183 1.00 2.89 H new ATOM 931 N LEU B 27 9.132 9.742 -3.343 1.00 0.57 N ATOM 932 CA LEU B 27 8.828 11.142 -3.093 1.00 0.55 C ATOM 933 C LEU B 27 9.563 11.621 -1.848 1.00 0.56 C ATOM 934 O LEU B 27 10.065 12.746 -1.803 1.00 0.61 O ATOM 935 CB LEU B 27 7.321 11.344 -2.927 1.00 0.51 C ATOM 936 CG LEU B 27 6.564 11.652 -4.219 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.150 11.097 -4.156 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.540 13.152 -4.475 1.00 1.34 C ATOM 0 H LEU B 27 8.335 9.113 -3.248 1.00 0.57 H new ATOM 0 HA LEU B 27 9.161 11.728 -3.949 1.00 0.55 H new ATOM 0 HB2 LEU B 27 6.896 10.445 -2.480 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.154 12.159 -2.223 1.00 0.51 H new ATOM 0 HG LEU B 27 7.083 11.169 -5.047 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.627 11.326 -5.085 1.00 1.38 H new ATOM 0 HD12 LEU B 27 5.189 10.016 -4.019 1.00 1.38 H new ATOM 0 HD13 LEU B 27 4.618 11.550 -3.319 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.998 13.355 -5.398 1.00 1.34 H new ATOM 0 HD22 LEU B 27 6.044 13.655 -3.645 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.561 13.522 -4.565 1.00 1.34 H new ATOM 950 N VAL B 28 9.639 10.755 -0.840 1.00 0.57 N ATOM 951 CA VAL B 28 10.330 11.094 0.397 1.00 0.63 C ATOM 952 C VAL B 28 11.801 11.350 0.124 1.00 0.73 C ATOM 953 O VAL B 28 12.369 12.340 0.586 1.00 0.79 O ATOM 954 CB VAL B 28 10.202 9.977 1.446 1.00 0.66 C ATOM 955 CG1 VAL B 28 10.802 10.418 2.773 1.00 0.77 C ATOM 956 CG2 VAL B 28 8.746 9.565 1.618 1.00 0.63 C ATOM 0 H VAL B 28 9.233 9.820 -0.857 1.00 0.57 H new ATOM 0 HA VAL B 28 9.861 11.995 0.792 1.00 0.63 H new ATOM 0 HB VAL B 28 10.759 9.109 1.093 1.00 0.66 H new ATOM 0 HG11 VAL B 28 10.702 9.614 3.503 1.00 0.77 H new ATOM 0 HG12 VAL B 28 11.857 10.653 2.635 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.277 11.303 3.134 1.00 0.77 H new ATOM 0 HG21 VAL B 28 8.678 8.774 2.364 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.161 10.424 1.945 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.356 9.202 0.667 1.00 0.63 H new ATOM 966 N GLN B 29 12.413 10.459 -0.650 1.00 0.80 N ATOM 967 CA GLN B 29 13.818 10.596 -1.007 1.00 0.92 C ATOM 968 C GLN B 29 14.069 11.984 -1.580 1.00 0.94 C ATOM 969 O GLN B 29 15.143 12.561 -1.404 1.00 1.02 O ATOM 970 CB GLN B 29 14.221 9.526 -2.024 1.00 1.05 C ATOM 971 CG GLN B 29 14.764 8.257 -1.387 1.00 1.34 C ATOM 972 CD GLN B 29 15.141 7.206 -2.412 1.00 1.63 C ATOM 973 OE1 GLN B 29 16.191 7.289 -3.048 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.280 6.207 -2.579 1.00 1.99 N ATOM 0 H GLN B 29 11.957 9.635 -1.041 1.00 0.80 H new ATOM 0 HA GLN B 29 14.423 10.463 -0.110 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.355 9.274 -2.636 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.976 9.939 -2.694 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.639 8.503 -0.785 1.00 1.34 H new ATOM 0 HG3 GLN B 29 14.016 7.846 -0.709 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.421 6.177 -2.030 1.00 1.99 H new ATOM 0 HE22 GLN B 29 14.479 5.470 -3.256 1.00 1.99 H new ATOM 983 N GLN B 30 13.056 12.520 -2.254 1.00 0.93 N ATOM 984 CA GLN B 30 13.145 13.849 -2.840 1.00 1.05 C ATOM 985 C GLN B 30 13.187 14.907 -1.743 1.00 1.03 C ATOM 986 O GLN B 30 13.824 15.948 -1.896 1.00 1.16 O ATOM 987 CB GLN B 30 11.957 14.103 -3.769 1.00 1.14 C ATOM 988 CG GLN B 30 12.311 14.926 -4.997 1.00 1.56 C ATOM 989 CD GLN B 30 11.447 14.583 -6.196 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.152 13.416 -6.449 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.039 15.604 -6.942 1.00 2.39 N ATOM 0 H GLN B 30 12.163 12.051 -2.407 1.00 0.93 H new ATOM 0 HA GLN B 30 14.064 13.909 -3.424 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.546 13.146 -4.089 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.173 14.616 -3.211 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.200 15.985 -4.765 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.359 14.763 -5.250 1.00 1.56 H new ATOM 0 HE21 GLN B 30 11.308 16.556 -6.694 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.457 15.436 -7.762 1.00 2.39 H new ATOM 1000 N HIS B 31 12.511 14.627 -0.628 1.00 0.92 N ATOM 1001 CA HIS B 31 12.487 15.559 0.496 1.00 1.01 C ATOM 1002 C HIS B 31 12.661 14.822 1.824 1.00 1.11 C ATOM 1003 O HIS B 31 11.708 14.657 2.585 1.00 1.33 O ATOM 1004 CB HIS B 31 11.186 16.367 0.506 1.00 1.26 C ATOM 1005 CG HIS B 31 9.963 15.545 0.758 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.529 14.566 -0.105 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.075 15.562 1.781 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.426 14.020 0.372 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.131 14.603 1.518 1.00 3.18 N ATOM 0 H HIS B 31 11.978 13.770 -0.481 1.00 0.92 H new ATOM 0 HA HIS B 31 13.323 16.248 0.373 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.256 17.140 1.271 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.079 16.876 -0.452 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.988 14.303 -0.977 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.105 16.211 2.644 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.860 13.229 -0.097 1.00 2.71 H new