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=-0.25) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0518 X(o=-0.052,f=-0.24) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= -0.243 (180deg=-0.395) USER MOD Single : A 25 THR OG1 : rot 72:sc= 0.447 USER MOD Single : B 8 GLN : amide:sc= -0.237 K(o=-0.24,f=-2.2!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0634 X(o=-0.063,f=-0.44) USER MOD Single : B 21 GLN : amide:sc= -0.0251 X(o=-0.025,f=-0.23) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 71:sc= -0.0789 USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -1.88 K(o=-1.9,f=-10!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.210 16.351 0.878 1.00 0.66 N ATOM 72 CA GLU A 7 5.600 15.701 2.033 1.00 0.63 C ATOM 73 C GLU A 7 4.084 15.636 1.879 1.00 0.59 C ATOM 74 O GLU A 7 3.429 14.757 2.437 1.00 0.56 O ATOM 75 CB GLU A 7 5.962 16.449 3.317 1.00 0.76 C ATOM 76 CG GLU A 7 6.145 15.537 4.520 1.00 0.78 C ATOM 77 CD GLU A 7 5.782 16.216 5.826 1.00 1.41 C ATOM 78 OE1 GLU A 7 4.573 16.365 6.101 1.00 1.96 O ATOM 79 OE2 GLU A 7 6.706 16.598 6.574 1.00 2.15 O ATOM 0 HA GLU A 7 5.987 14.684 2.094 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.882 17.011 3.154 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.180 17.175 3.538 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.529 14.647 4.394 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.182 15.203 4.564 1.00 0.78 H new ATOM 86 N GLN A 8 3.533 16.571 1.111 1.00 0.64 N ATOM 87 CA GLN A 8 2.097 16.613 0.875 1.00 0.64 C ATOM 88 C GLN A 8 1.702 15.561 -0.154 1.00 0.58 C ATOM 89 O GLN A 8 0.710 14.850 0.011 1.00 0.60 O ATOM 90 CB GLN A 8 1.680 18.003 0.392 1.00 0.74 C ATOM 91 CG GLN A 8 0.186 18.263 0.502 1.00 1.08 C ATOM 92 CD GLN A 8 -0.488 18.382 -0.851 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.689 17.386 -1.547 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.841 19.604 -1.230 1.00 2.21 N ATOM 0 H GLN A 8 4.060 17.308 0.643 1.00 0.64 H new ATOM 0 HA GLN A 8 1.583 16.399 1.812 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.215 18.755 0.972 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.986 18.124 -0.647 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.279 17.454 1.065 1.00 1.08 H new ATOM 0 HG3 GLN A 8 0.022 19.180 1.067 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -0.655 20.401 -0.621 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.299 19.746 -2.130 1.00 2.21 H new ATOM 103 N LYS A 9 2.497 15.466 -1.213 1.00 0.56 N ATOM 104 CA LYS A 9 2.247 14.501 -2.274 1.00 0.54 C ATOM 105 C LYS A 9 2.276 13.078 -1.728 1.00 0.47 C ATOM 106 O LYS A 9 1.454 12.240 -2.105 1.00 0.52 O ATOM 107 CB LYS A 9 3.283 14.655 -3.389 1.00 0.59 C ATOM 108 CG LYS A 9 2.712 14.454 -4.783 1.00 0.86 C ATOM 109 CD LYS A 9 3.740 14.769 -5.857 1.00 1.16 C ATOM 110 CE LYS A 9 3.592 13.846 -7.056 1.00 1.65 C ATOM 111 NZ LYS A 9 2.791 14.474 -8.144 1.00 2.42 N ATOM 0 H LYS A 9 3.322 16.048 -1.359 1.00 0.56 H new ATOM 0 HA LYS A 9 1.255 14.695 -2.683 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.726 15.649 -3.327 1.00 0.59 H new ATOM 0 HB3 LYS A 9 4.087 13.937 -3.228 1.00 0.59 H new ATOM 0 HG2 LYS A 9 2.373 13.424 -4.893 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.839 15.093 -4.915 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.628 15.805 -6.177 1.00 1.16 H new ATOM 0 HD3 LYS A 9 4.743 14.671 -5.442 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.579 13.584 -7.437 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.114 12.918 -6.743 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.713 13.813 -8.943 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 1.840 14.701 -7.788 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 3.260 15.347 -8.461 1.00 2.42 H new ATOM 125 N ILE A 10 3.224 12.809 -0.836 1.00 0.42 N ATOM 126 CA ILE A 10 3.345 11.483 -0.246 1.00 0.38 C ATOM 127 C ILE A 10 2.170 11.184 0.670 1.00 0.38 C ATOM 128 O ILE A 10 1.623 10.086 0.640 1.00 0.38 O ATOM 129 CB ILE A 10 4.648 11.306 0.552 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.883 12.485 1.497 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.827 11.129 -0.391 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.993 12.240 2.496 1.00 0.95 C ATOM 0 H ILE A 10 3.913 13.486 -0.509 1.00 0.42 H new ATOM 0 HA ILE A 10 3.356 10.784 -1.082 1.00 0.38 H new ATOM 0 HB ILE A 10 4.552 10.407 1.161 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.122 13.371 0.909 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.960 12.700 2.035 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.741 11.005 0.189 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.668 10.247 -1.011 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.918 12.008 -1.029 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.107 13.115 3.135 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.746 11.373 3.109 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.926 12.055 1.965 1.00 0.95 H new ATOM 144 N ASP A 11 1.774 12.166 1.479 1.00 0.41 N ATOM 145 CA ASP A 11 0.649 11.990 2.392 1.00 0.46 C ATOM 146 C ASP A 11 -0.531 11.382 1.648 1.00 0.46 C ATOM 147 O ASP A 11 -1.277 10.560 2.188 1.00 0.50 O ATOM 148 CB ASP A 11 0.248 13.331 3.011 1.00 0.54 C ATOM 149 CG ASP A 11 -0.340 13.174 4.400 1.00 0.75 C ATOM 150 OD1 ASP A 11 -0.820 12.066 4.720 1.00 1.32 O ATOM 151 OD2 ASP A 11 -0.321 14.158 5.167 1.00 1.48 O ATOM 0 H ASP A 11 2.213 13.086 1.520 1.00 0.41 H new ATOM 0 HA ASP A 11 0.950 11.316 3.194 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.122 13.981 3.061 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.479 13.823 2.365 1.00 0.54 H new ATOM 156 N ASP A 12 -0.672 11.776 0.389 1.00 0.46 N ATOM 157 CA ASP A 12 -1.740 11.258 -0.454 1.00 0.51 C ATOM 158 C ASP A 12 -1.515 9.775 -0.704 1.00 0.48 C ATOM 159 O ASP A 12 -2.416 8.954 -0.524 1.00 0.52 O ATOM 160 CB ASP A 12 -1.791 12.016 -1.781 1.00 0.56 C ATOM 161 CG ASP A 12 -2.762 13.180 -1.747 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.968 12.941 -1.529 1.00 1.41 O ATOM 163 OD2 ASP A 12 -2.315 14.331 -1.936 1.00 1.28 O ATOM 0 H ASP A 12 -0.061 12.452 -0.070 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.694 11.397 0.055 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -0.794 12.385 -2.024 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.079 11.330 -2.577 1.00 0.56 H new ATOM 168 N ILE A 13 -0.294 9.438 -1.101 1.00 0.43 N ATOM 169 CA ILE A 13 0.067 8.054 -1.358 1.00 0.44 C ATOM 170 C ILE A 13 -0.110 7.217 -0.097 1.00 0.44 C ATOM 171 O ILE A 13 -0.702 6.145 -0.136 1.00 0.47 O ATOM 172 CB ILE A 13 1.523 7.929 -1.849 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.764 8.860 -3.041 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.839 6.486 -2.222 1.00 0.48 C ATOM 175 CD1 ILE A 13 3.173 8.785 -3.591 1.00 0.47 C ATOM 0 H ILE A 13 0.462 10.106 -1.251 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.595 7.686 -2.142 1.00 0.44 H new ATOM 0 HB ILE A 13 2.189 8.226 -1.039 1.00 0.42 H new ATOM 0 HG12 ILE A 13 1.059 8.611 -3.834 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.555 9.886 -2.739 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.871 6.417 -2.566 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.704 5.847 -1.350 1.00 0.48 H new ATOM 0 HG23 ILE A 13 1.169 6.161 -3.017 1.00 0.48 H new ATOM 0 HD11 ILE A 13 3.272 9.470 -4.433 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.883 9.063 -2.812 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.380 7.768 -3.925 1.00 0.47 H new ATOM 187 N ASP A 14 0.399 7.722 1.024 1.00 0.43 N ATOM 188 CA ASP A 14 0.294 7.025 2.303 1.00 0.47 C ATOM 189 C ASP A 14 -1.133 6.549 2.551 1.00 0.51 C ATOM 190 O ASP A 14 -1.353 5.512 3.177 1.00 0.55 O ATOM 191 CB ASP A 14 0.741 7.939 3.446 1.00 0.49 C ATOM 192 CG ASP A 14 1.410 7.175 4.570 1.00 0.61 C ATOM 193 OD1 ASP A 14 0.692 6.515 5.350 1.00 1.26 O ATOM 194 OD2 ASP A 14 2.654 7.235 4.672 1.00 1.29 O ATOM 0 H ASP A 14 0.890 8.615 1.072 1.00 0.43 H new ATOM 0 HA ASP A 14 0.948 6.154 2.264 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.431 8.689 3.059 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.124 8.474 3.839 1.00 0.49 H new ATOM 199 N HIS A 15 -2.100 7.310 2.051 1.00 0.51 N ATOM 200 CA HIS A 15 -3.503 6.958 2.213 1.00 0.56 C ATOM 201 C HIS A 15 -3.880 5.831 1.262 1.00 0.57 C ATOM 202 O HIS A 15 -4.768 5.027 1.550 1.00 0.62 O ATOM 203 CB HIS A 15 -4.390 8.177 1.956 1.00 0.59 C ATOM 204 CG HIS A 15 -5.819 7.972 2.354 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.212 7.050 3.302 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.954 8.577 1.927 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.525 7.096 3.440 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.999 8.014 2.619 1.00 1.11 N ATOM 0 H HIS A 15 -1.937 8.173 1.531 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.657 6.620 3.238 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.988 9.030 2.502 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.349 8.429 0.896 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -7.024 9.356 1.182 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -8.111 6.486 4.111 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.982 8.265 2.515 1.00 1.11 H new ATOM 217 N GLU A 16 -3.194 5.776 0.126 1.00 0.54 N ATOM 218 CA GLU A 16 -3.453 4.748 -0.871 1.00 0.57 C ATOM 219 C GLU A 16 -2.693 3.468 -0.545 1.00 0.57 C ATOM 220 O GLU A 16 -3.176 2.367 -0.798 1.00 0.63 O ATOM 221 CB GLU A 16 -3.060 5.248 -2.263 1.00 0.56 C ATOM 222 CG GLU A 16 -3.486 6.680 -2.536 1.00 0.57 C ATOM 223 CD GLU A 16 -2.790 7.276 -3.743 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.514 6.523 -4.701 1.00 1.99 O ATOM 225 OE2 GLU A 16 -2.519 8.495 -3.731 1.00 2.07 O ATOM 0 H GLU A 16 -2.455 6.432 -0.126 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.520 4.527 -0.859 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -1.979 5.171 -2.376 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.506 4.595 -3.014 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.564 6.711 -2.691 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.273 7.292 -1.660 1.00 0.57 H new ATOM 232 N ILE A 17 -1.502 3.625 0.022 1.00 0.54 N ATOM 233 CA ILE A 17 -0.668 2.489 0.388 1.00 0.57 C ATOM 234 C ILE A 17 -1.329 1.665 1.487 1.00 0.59 C ATOM 235 O ILE A 17 -1.175 0.445 1.546 1.00 0.62 O ATOM 236 CB ILE A 17 0.722 2.946 0.875 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.328 3.954 -0.103 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.647 1.749 1.048 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.279 4.935 0.550 1.00 0.94 C ATOM 0 H ILE A 17 -1.092 4.533 0.239 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.548 1.878 -0.507 1.00 0.57 H new ATOM 0 HB ILE A 17 0.604 3.433 1.843 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.858 3.413 -0.887 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.523 4.508 -0.586 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.623 2.090 1.392 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.223 1.064 1.782 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.758 1.234 0.094 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.670 5.619 -0.203 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.748 5.502 1.315 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.104 4.391 1.009 1.00 0.94 H new ATOM 251 N ALA A 18 -2.062 2.347 2.361 1.00 0.58 N ATOM 252 CA ALA A 18 -2.749 1.691 3.468 1.00 0.61 C ATOM 253 C ALA A 18 -4.036 1.020 3.000 1.00 0.62 C ATOM 254 O ALA A 18 -4.389 -0.061 3.470 1.00 0.66 O ATOM 255 CB ALA A 18 -3.045 2.697 4.571 1.00 0.65 C ATOM 0 H ALA A 18 -2.196 3.357 2.324 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.093 0.915 3.862 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.558 2.196 5.392 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.110 3.125 4.934 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.679 3.492 4.178 1.00 0.65 H new ATOM 261 N ASP A 19 -4.736 1.667 2.072 1.00 0.61 N ATOM 262 CA ASP A 19 -5.985 1.127 1.544 1.00 0.64 C ATOM 263 C ASP A 19 -5.784 -0.289 1.014 1.00 0.61 C ATOM 264 O ASP A 19 -6.570 -1.191 1.303 1.00 0.66 O ATOM 265 CB ASP A 19 -6.524 2.028 0.431 1.00 0.66 C ATOM 266 CG ASP A 19 -8.039 2.109 0.437 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.690 1.046 0.492 1.00 1.64 O ATOM 268 OD2 ASP A 19 -8.573 3.237 0.386 1.00 1.79 O ATOM 0 H ASP A 19 -4.460 2.564 1.671 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.710 1.092 2.358 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.109 3.029 0.544 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.187 1.650 -0.534 1.00 0.66 H new ATOM 273 N LEU A 20 -4.721 -0.476 0.239 1.00 0.56 N ATOM 274 CA LEU A 20 -4.411 -1.783 -0.330 1.00 0.54 C ATOM 275 C LEU A 20 -4.064 -2.785 0.764 1.00 0.52 C ATOM 276 O LEU A 20 -4.605 -3.891 0.801 1.00 0.50 O ATOM 277 CB LEU A 20 -3.252 -1.672 -1.322 1.00 0.58 C ATOM 278 CG LEU A 20 -3.319 -0.475 -2.271 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.256 -0.597 -3.350 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.702 -0.358 -2.897 1.00 0.62 C ATOM 0 H LEU A 20 -4.060 0.260 -0.009 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.297 -2.139 -0.856 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.319 -1.619 -0.761 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.215 -2.585 -1.916 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.129 0.430 -1.695 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.316 0.262 -4.018 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.270 -0.629 -2.887 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.419 -1.512 -3.920 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.726 0.500 -3.568 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -4.925 -1.265 -3.459 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.447 -0.226 -2.112 1.00 0.62 H new ATOM 292 N GLN A 21 -3.154 -2.395 1.651 1.00 0.54 N ATOM 293 CA GLN A 21 -2.727 -3.260 2.744 1.00 0.55 C ATOM 294 C GLN A 21 -3.922 -3.771 3.545 1.00 0.53 C ATOM 295 O GLN A 21 -3.980 -4.942 3.916 1.00 0.53 O ATOM 296 CB GLN A 21 -1.763 -2.513 3.668 1.00 0.60 C ATOM 297 CG GLN A 21 -0.693 -3.402 4.277 1.00 0.87 C ATOM 298 CD GLN A 21 0.361 -2.614 5.030 1.00 1.25 C ATOM 299 OE1 GLN A 21 1.550 -2.690 4.718 1.00 1.99 O ATOM 300 NE2 GLN A 21 -0.071 -1.851 6.027 1.00 1.74 N ATOM 0 H GLN A 21 -2.697 -1.483 1.634 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.215 -4.118 2.309 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.282 -1.712 3.106 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.332 -2.043 4.470 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.161 -4.115 4.955 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.214 -3.980 3.487 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -1.066 -1.819 6.250 1.00 1.74 H new ATOM 0 HE22 GLN A 21 0.592 -1.297 6.569 1.00 1.74 H new ATOM 309 N ALA A 22 -4.873 -2.881 3.806 1.00 0.55 N ATOM 310 CA ALA A 22 -6.069 -3.236 4.563 1.00 0.57 C ATOM 311 C ALA A 22 -6.832 -4.370 3.891 1.00 0.55 C ATOM 312 O ALA A 22 -7.348 -5.265 4.561 1.00 0.65 O ATOM 313 CB ALA A 22 -6.967 -2.020 4.732 1.00 0.65 C ATOM 0 H ALA A 22 -4.839 -1.907 3.504 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.754 -3.582 5.547 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.855 -2.300 5.298 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.426 -1.240 5.267 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.264 -1.648 3.751 1.00 0.65 H new ATOM 319 N LYS A 23 -6.903 -4.326 2.566 1.00 0.53 N ATOM 320 CA LYS A 23 -7.608 -5.351 1.804 1.00 0.55 C ATOM 321 C LYS A 23 -6.925 -6.708 1.944 1.00 0.50 C ATOM 322 O LYS A 23 -7.586 -7.746 2.002 1.00 0.57 O ATOM 323 CB LYS A 23 -7.688 -4.955 0.329 1.00 0.61 C ATOM 324 CG LYS A 23 -8.695 -3.851 0.050 1.00 0.70 C ATOM 325 CD LYS A 23 -8.173 -2.864 -0.982 1.00 0.79 C ATOM 326 CE LYS A 23 -7.971 -3.527 -2.334 1.00 0.96 C ATOM 327 NZ LYS A 23 -6.885 -2.874 -3.116 1.00 1.53 N ATOM 0 H LYS A 23 -6.481 -3.592 1.997 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.618 -5.434 2.207 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.703 -4.630 -0.005 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.951 -5.833 -0.261 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.628 -4.290 -0.305 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.923 -3.323 0.976 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -8.875 -2.036 -1.083 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.229 -2.442 -0.638 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -7.731 -4.580 -2.190 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.901 -3.487 -2.901 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -6.901 -3.227 -4.094 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -7.029 -1.844 -3.117 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -5.965 -3.094 -2.683 1.00 1.53 H new ATOM 341 N ARG A 24 -5.598 -6.697 1.997 1.00 0.46 N ATOM 342 CA ARG A 24 -4.831 -7.931 2.129 1.00 0.50 C ATOM 343 C ARG A 24 -4.967 -8.509 3.534 1.00 0.52 C ATOM 344 O ARG A 24 -5.189 -9.706 3.705 1.00 0.60 O ATOM 345 CB ARG A 24 -3.356 -7.674 1.817 1.00 0.61 C ATOM 346 CG ARG A 24 -2.927 -8.177 0.450 1.00 1.15 C ATOM 347 CD ARG A 24 -1.472 -8.620 0.448 1.00 1.41 C ATOM 348 NE ARG A 24 -1.317 -9.994 -0.023 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.378 -10.832 0.414 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.509 -10.439 1.322 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.320 -12.068 -0.063 1.00 2.74 N ATOM 0 H ARG A 24 -5.032 -5.850 1.951 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.229 -8.653 1.416 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.162 -6.603 1.878 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.743 -8.154 2.580 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.562 -9.011 0.153 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.069 -7.389 -0.289 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.891 -7.952 -0.187 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.066 -8.535 1.456 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.968 -10.333 -0.731 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.475 -9.489 1.691 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.224 -11.088 1.650 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.994 -12.376 -0.764 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.399 -12.710 0.271 1.00 2.74 H new ATOM 365 N THR A 25 -4.825 -7.647 4.538 1.00 0.53 N ATOM 366 CA THR A 25 -4.922 -8.067 5.931 1.00 0.60 C ATOM 367 C THR A 25 -6.252 -8.753 6.210 1.00 0.59 C ATOM 368 O THR A 25 -6.290 -9.843 6.774 1.00 0.67 O ATOM 369 CB THR A 25 -4.760 -6.865 6.859 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.020 -5.837 6.227 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.063 -7.203 8.159 1.00 0.81 C ATOM 0 H THR A 25 -4.642 -6.652 4.411 1.00 0.53 H new ATOM 0 HA THR A 25 -4.120 -8.781 6.119 1.00 0.60 H new ATOM 0 HB THR A 25 -5.774 -6.536 7.085 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.571 -5.415 5.535 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.980 -6.305 8.772 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.639 -7.957 8.696 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.067 -7.591 7.947 1.00 0.81 H new ATOM 379 N ARG A 26 -7.342 -8.106 5.815 1.00 0.56 N ATOM 380 CA ARG A 26 -8.674 -8.661 6.030 1.00 0.61 C ATOM 381 C ARG A 26 -8.769 -10.071 5.450 1.00 0.58 C ATOM 382 O ARG A 26 -9.327 -10.975 6.074 1.00 0.65 O ATOM 383 CB ARG A 26 -9.739 -7.754 5.409 1.00 0.64 C ATOM 384 CG ARG A 26 -9.493 -7.437 3.945 1.00 0.59 C ATOM 385 CD ARG A 26 -10.532 -6.467 3.405 1.00 1.02 C ATOM 386 NE ARG A 26 -10.827 -6.709 1.994 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.866 -6.178 1.353 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.709 -5.375 1.992 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.062 -6.449 0.070 1.00 2.54 N ATOM 0 H ARG A 26 -7.331 -7.200 5.346 1.00 0.56 H new ATOM 0 HA ARG A 26 -8.852 -8.719 7.104 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.714 -8.232 5.509 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.782 -6.821 5.971 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.497 -7.009 3.826 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.516 -8.358 3.363 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.449 -6.557 3.987 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.174 -5.445 3.530 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.201 -7.320 1.470 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.562 -5.162 2.979 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.503 -4.971 1.496 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -11.417 -7.064 -0.426 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -12.858 -6.042 -0.421 1.00 2.54 H new ATOM 403 N LEU A 27 -8.203 -10.254 4.262 1.00 0.51 N ATOM 404 CA LEU A 27 -8.202 -11.556 3.604 1.00 0.51 C ATOM 405 C LEU A 27 -7.222 -12.500 4.291 1.00 0.53 C ATOM 406 O LEU A 27 -7.439 -13.711 4.331 1.00 0.59 O ATOM 407 CB LEU A 27 -7.832 -11.398 2.130 1.00 0.47 C ATOM 408 CG LEU A 27 -9.017 -11.195 1.180 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.919 -10.076 1.678 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.527 -10.896 -0.228 1.00 1.35 C ATOM 0 H LEU A 27 -7.738 -9.516 3.734 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.203 -11.982 3.675 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.157 -10.548 2.030 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.280 -12.283 1.813 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.597 -12.118 1.155 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.754 -9.948 0.989 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.300 -10.329 2.667 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -9.350 -9.148 1.735 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.382 -10.755 -0.889 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.923 -9.989 -0.218 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -7.924 -11.730 -0.588 1.00 1.35 H new ATOM 599 N GLU B 7 -6.975 -16.151 -1.438 1.00 0.60 N ATOM 600 CA GLU B 7 -5.538 -16.398 -1.537 1.00 0.59 C ATOM 601 C GLU B 7 -4.964 -15.790 -2.810 1.00 0.57 C ATOM 602 O GLU B 7 -3.862 -15.240 -2.810 1.00 0.53 O ATOM 603 CB GLU B 7 -5.258 -17.902 -1.507 1.00 0.75 C ATOM 604 CG GLU B 7 -3.895 -18.254 -0.934 1.00 0.78 C ATOM 605 CD GLU B 7 -3.937 -19.474 -0.035 1.00 1.29 C ATOM 606 OE1 GLU B 7 -4.991 -19.713 0.591 1.00 1.93 O ATOM 607 OE2 GLU B 7 -2.917 -20.190 0.043 1.00 1.94 O ATOM 0 HA GLU B 7 -5.055 -15.925 -0.682 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -6.030 -18.395 -0.916 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -5.330 -18.297 -2.520 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -3.197 -18.434 -1.752 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.512 -17.404 -0.369 1.00 0.78 H new ATOM 614 N GLN B 8 -5.720 -15.890 -3.894 1.00 0.64 N ATOM 615 CA GLN B 8 -5.294 -15.350 -5.176 1.00 0.69 C ATOM 616 C GLN B 8 -5.568 -13.854 -5.243 1.00 0.63 C ATOM 617 O GLN B 8 -4.763 -13.085 -5.770 1.00 0.67 O ATOM 618 CB GLN B 8 -6.019 -16.065 -6.313 1.00 0.82 C ATOM 619 CG GLN B 8 -5.631 -15.566 -7.696 1.00 1.18 C ATOM 620 CD GLN B 8 -5.494 -16.691 -8.703 1.00 1.54 C ATOM 621 OE1 GLN B 8 -5.818 -17.842 -8.413 1.00 2.16 O ATOM 622 NE2 GLN B 8 -5.012 -16.362 -9.896 1.00 2.22 N ATOM 0 H GLN B 8 -6.634 -16.342 -3.910 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.221 -15.512 -5.280 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.810 -17.133 -6.250 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -7.094 -15.942 -6.181 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -6.382 -14.858 -8.047 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.688 -15.024 -7.631 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -4.756 -15.395 -10.094 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -4.898 -17.077 -10.615 1.00 2.22 H new ATOM 631 N LYS B 9 -6.710 -13.448 -4.701 1.00 0.57 N ATOM 632 CA LYS B 9 -7.094 -12.044 -4.695 1.00 0.58 C ATOM 633 C LYS B 9 -6.081 -11.211 -3.921 1.00 0.50 C ATOM 634 O LYS B 9 -5.770 -10.083 -4.304 1.00 0.59 O ATOM 635 CB LYS B 9 -8.488 -11.876 -4.086 1.00 0.64 C ATOM 636 CG LYS B 9 -8.956 -10.431 -4.023 1.00 1.01 C ATOM 637 CD LYS B 9 -10.315 -10.316 -3.350 1.00 1.26 C ATOM 638 CE LYS B 9 -11.416 -10.924 -4.203 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.227 -9.880 -4.888 1.00 2.37 N ATOM 0 H LYS B 9 -7.386 -14.072 -4.260 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.115 -11.692 -5.726 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.203 -12.455 -4.671 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.488 -12.293 -3.079 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -8.226 -9.834 -3.476 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.012 -10.021 -5.031 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.286 -10.817 -2.382 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.539 -9.267 -3.159 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -10.975 -11.587 -4.947 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.065 -11.535 -3.576 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.967 -10.335 -5.460 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.669 -9.262 -4.178 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.612 -9.313 -5.506 1.00 2.37 H new ATOM 653 N ILE B 10 -5.565 -11.771 -2.832 1.00 0.41 N ATOM 654 CA ILE B 10 -4.586 -11.069 -2.012 1.00 0.38 C ATOM 655 C ILE B 10 -3.259 -10.916 -2.739 1.00 0.36 C ATOM 656 O ILE B 10 -2.678 -9.833 -2.753 1.00 0.37 O ATOM 657 CB ILE B 10 -4.329 -11.768 -0.667 1.00 0.42 C ATOM 658 CG1 ILE B 10 -3.936 -13.234 -0.868 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.551 -11.657 0.230 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.766 -13.998 0.431 1.00 1.11 C ATOM 0 H ILE B 10 -5.807 -12.704 -2.498 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.018 -10.087 -1.817 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.493 -11.265 -0.180 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.697 -13.726 -1.473 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.004 -13.278 -1.431 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.353 -12.157 1.178 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.773 -10.606 0.413 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.404 -12.129 -0.257 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.488 -15.029 0.213 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.984 -13.530 1.029 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.704 -13.985 0.986 1.00 1.11 H new ATOM 672 N ASP B 11 -2.779 -11.998 -3.347 1.00 0.39 N ATOM 673 CA ASP B 11 -1.514 -11.952 -4.075 1.00 0.47 C ATOM 674 C ASP B 11 -1.502 -10.768 -5.035 1.00 0.48 C ATOM 675 O ASP B 11 -0.467 -10.133 -5.264 1.00 0.52 O ATOM 676 CB ASP B 11 -1.294 -13.255 -4.847 1.00 0.58 C ATOM 677 CG ASP B 11 0.158 -13.693 -4.841 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.808 -13.578 -3.781 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.643 -14.152 -5.896 1.00 1.45 O ATOM 0 H ASP B 11 -3.241 -12.908 -3.351 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.705 -11.832 -3.355 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.910 -14.041 -4.410 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.627 -13.125 -5.877 1.00 0.58 H new ATOM 684 N ASP B 12 -2.675 -10.462 -5.573 1.00 0.48 N ATOM 685 CA ASP B 12 -2.824 -9.345 -6.495 1.00 0.53 C ATOM 686 C ASP B 12 -2.628 -8.032 -5.753 1.00 0.49 C ATOM 687 O ASP B 12 -1.842 -7.178 -6.166 1.00 0.54 O ATOM 688 CB ASP B 12 -4.203 -9.376 -7.157 1.00 0.60 C ATOM 689 CG ASP B 12 -4.176 -10.048 -8.515 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.614 -9.456 -9.460 1.00 1.32 O ATOM 691 OD2 ASP B 12 -4.718 -11.167 -8.634 1.00 1.44 O ATOM 0 H ASP B 12 -3.538 -10.973 -5.386 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.066 -9.431 -7.274 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.903 -9.902 -6.508 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.574 -8.357 -7.266 1.00 0.60 H new ATOM 696 N ILE B 13 -3.338 -7.888 -4.643 1.00 0.43 N ATOM 697 CA ILE B 13 -3.237 -6.690 -3.827 1.00 0.44 C ATOM 698 C ILE B 13 -1.801 -6.482 -3.366 1.00 0.42 C ATOM 699 O ILE B 13 -1.263 -5.388 -3.474 1.00 0.45 O ATOM 700 CB ILE B 13 -4.157 -6.765 -2.593 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.587 -7.103 -3.011 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.122 -5.452 -1.819 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.546 -7.224 -1.847 1.00 0.50 C ATOM 0 H ILE B 13 -3.990 -8.587 -4.288 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.553 -5.850 -4.445 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.793 -7.558 -1.940 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -5.950 -6.332 -3.691 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.582 -8.041 -3.566 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.778 -5.524 -0.951 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.103 -5.252 -1.488 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.461 -4.641 -2.463 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.542 -7.465 -2.219 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.208 -8.015 -1.177 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.581 -6.279 -1.304 1.00 0.50 H new ATOM 715 N ASP B 14 -1.185 -7.547 -2.859 1.00 0.40 N ATOM 716 CA ASP B 14 0.194 -7.489 -2.382 1.00 0.43 C ATOM 717 C ASP B 14 1.097 -6.789 -3.389 1.00 0.46 C ATOM 718 O ASP B 14 2.021 -6.066 -3.014 1.00 0.48 O ATOM 719 CB ASP B 14 0.719 -8.901 -2.108 1.00 0.44 C ATOM 720 CG ASP B 14 1.585 -8.965 -0.866 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.392 -8.125 0.038 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.457 -9.857 -0.796 1.00 1.32 O ATOM 0 H ASP B 14 -1.621 -8.464 -2.768 1.00 0.40 H new ATOM 0 HA ASP B 14 0.204 -6.914 -1.456 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.124 -9.583 -1.996 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.295 -9.245 -2.967 1.00 0.44 H new ATOM 727 N HIS B 15 0.820 -7.001 -4.670 1.00 0.47 N ATOM 728 CA HIS B 15 1.605 -6.383 -5.727 1.00 0.52 C ATOM 729 C HIS B 15 1.288 -4.897 -5.823 1.00 0.53 C ATOM 730 O HIS B 15 2.129 -4.092 -6.228 1.00 0.56 O ATOM 731 CB HIS B 15 1.321 -7.064 -7.065 1.00 0.56 C ATOM 732 CG HIS B 15 2.421 -6.900 -8.068 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.584 -6.207 -7.803 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.531 -7.344 -9.342 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.361 -6.232 -8.871 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.746 -6.915 -9.818 1.00 1.19 N ATOM 0 H HIS B 15 0.059 -7.595 -5.000 1.00 0.47 H new ATOM 0 HA HIS B 15 2.662 -6.502 -5.487 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.153 -8.127 -6.893 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.399 -6.659 -7.481 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.800 -7.927 -9.883 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.334 -5.772 -8.955 1.00 1.12 H new ATOM 0 HE2 HIS B 15 4.113 -7.095 -10.752 1.00 1.19 H new ATOM 745 N GLU B 16 0.064 -4.540 -5.452 1.00 0.52 N ATOM 746 CA GLU B 16 -0.373 -3.154 -5.502 1.00 0.56 C ATOM 747 C GLU B 16 0.004 -2.407 -4.226 1.00 0.57 C ATOM 748 O GLU B 16 0.321 -1.219 -4.262 1.00 0.64 O ATOM 749 CB GLU B 16 -1.884 -3.084 -5.724 1.00 0.58 C ATOM 750 CG GLU B 16 -2.397 -4.089 -6.744 1.00 0.59 C ATOM 751 CD GLU B 16 -2.173 -3.635 -8.173 1.00 1.29 C ATOM 752 OE1 GLU B 16 -2.332 -2.426 -8.444 1.00 2.03 O ATOM 753 OE2 GLU B 16 -1.840 -4.488 -9.022 1.00 1.99 O ATOM 0 H GLU B 16 -0.642 -5.193 -5.113 1.00 0.52 H new ATOM 0 HA GLU B 16 0.135 -2.673 -6.338 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.391 -3.253 -4.774 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.148 -2.079 -6.052 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -1.899 -5.046 -6.588 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.462 -4.254 -6.582 1.00 0.59 H new ATOM 760 N ILE B 17 -0.029 -3.113 -3.101 1.00 0.53 N ATOM 761 CA ILE B 17 0.310 -2.524 -1.812 1.00 0.57 C ATOM 762 C ILE B 17 1.767 -2.078 -1.792 1.00 0.57 C ATOM 763 O ILE B 17 2.127 -1.113 -1.119 1.00 0.61 O ATOM 764 CB ILE B 17 0.083 -3.524 -0.661 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.308 -4.149 -0.764 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.255 -2.836 0.685 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.395 -5.526 -0.150 1.00 1.06 C ATOM 0 H ILE B 17 -0.288 -4.098 -3.057 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.343 -1.663 -1.671 1.00 0.57 H new ATOM 0 HB ILE B 17 0.827 -4.316 -0.742 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.029 -3.495 -0.274 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.594 -4.209 -1.814 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.091 -3.557 1.486 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.265 -2.433 0.761 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.467 -2.025 0.774 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.410 -5.909 -0.259 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.698 -6.195 -0.656 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.140 -5.469 0.908 1.00 1.06 H new ATOM 779 N ALA B 18 2.600 -2.799 -2.536 1.00 0.53 N ATOM 780 CA ALA B 18 4.023 -2.496 -2.613 1.00 0.55 C ATOM 781 C ALA B 18 4.294 -1.360 -3.593 1.00 0.55 C ATOM 782 O ALA B 18 5.124 -0.489 -3.332 1.00 0.57 O ATOM 783 CB ALA B 18 4.800 -3.741 -3.015 1.00 0.58 C ATOM 0 H ALA B 18 2.311 -3.601 -3.096 1.00 0.53 H new ATOM 0 HA ALA B 18 4.356 -2.172 -1.627 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.863 -3.505 -3.070 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.640 -4.525 -2.274 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.454 -4.087 -3.989 1.00 0.58 H new ATOM 789 N ASP B 19 3.591 -1.372 -4.723 1.00 0.55 N ATOM 790 CA ASP B 19 3.762 -0.338 -5.740 1.00 0.57 C ATOM 791 C ASP B 19 3.599 1.054 -5.136 1.00 0.55 C ATOM 792 O ASP B 19 4.379 1.963 -5.422 1.00 0.57 O ATOM 793 CB ASP B 19 2.755 -0.538 -6.873 1.00 0.61 C ATOM 794 CG ASP B 19 3.199 -1.597 -7.862 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.948 -2.510 -7.457 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.798 -1.514 -9.043 1.00 1.58 O ATOM 0 H ASP B 19 2.899 -2.084 -4.957 1.00 0.55 H new ATOM 0 HA ASP B 19 4.772 -0.422 -6.142 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.790 -0.820 -6.452 1.00 0.61 H new ATOM 0 HB3 ASP B 19 2.610 0.407 -7.397 1.00 0.61 H new ATOM 801 N LEU B 20 2.580 1.212 -4.298 1.00 0.52 N ATOM 802 CA LEU B 20 2.315 2.493 -3.654 1.00 0.52 C ATOM 803 C LEU B 20 3.411 2.837 -2.651 1.00 0.50 C ATOM 804 O LEU B 20 3.994 3.920 -2.701 1.00 0.50 O ATOM 805 CB LEU B 20 0.956 2.467 -2.950 1.00 0.57 C ATOM 806 CG LEU B 20 -0.199 1.899 -3.778 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.531 2.276 -3.150 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.131 2.389 -5.219 1.00 0.62 C ATOM 0 H LEU B 20 1.925 0.470 -4.049 1.00 0.52 H new ATOM 0 HA LEU B 20 2.301 3.260 -4.428 1.00 0.52 H new ATOM 0 HB2 LEU B 20 1.050 1.880 -2.037 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.701 3.484 -2.650 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.110 0.813 -3.788 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.344 1.866 -3.749 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.584 1.871 -2.139 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.621 3.362 -3.111 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -0.963 1.971 -5.785 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.191 3.477 -5.236 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.810 2.070 -5.668 1.00 0.62 H new ATOM 820 N GLN B 21 3.681 1.911 -1.736 1.00 0.51 N ATOM 821 CA GLN B 21 4.703 2.114 -0.714 1.00 0.52 C ATOM 822 C GLN B 21 6.022 2.573 -1.331 1.00 0.51 C ATOM 823 O GLN B 21 6.767 3.341 -0.725 1.00 0.51 O ATOM 824 CB GLN B 21 4.921 0.825 0.079 1.00 0.56 C ATOM 825 CG GLN B 21 5.804 1.005 1.303 1.00 0.88 C ATOM 826 CD GLN B 21 6.848 -0.087 1.436 1.00 1.31 C ATOM 827 OE1 GLN B 21 6.589 -1.250 1.128 1.00 1.98 O ATOM 828 NE2 GLN B 21 8.038 0.285 1.896 1.00 1.93 N ATOM 0 H GLN B 21 3.205 1.010 -1.681 1.00 0.51 H new ATOM 0 HA GLN B 21 4.351 2.896 -0.042 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.953 0.434 0.394 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.369 0.077 -0.575 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.302 1.973 1.248 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.181 1.017 2.197 1.00 0.88 H new ATOM 0 HE21 GLN B 21 8.209 1.261 2.139 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.781 -0.405 2.006 1.00 1.93 H new ATOM 837 N ALA B 22 6.302 2.096 -2.539 1.00 0.52 N ATOM 838 CA ALA B 22 7.531 2.457 -3.236 1.00 0.55 C ATOM 839 C ALA B 22 7.506 3.917 -3.675 1.00 0.54 C ATOM 840 O ALA B 22 8.522 4.610 -3.623 1.00 0.62 O ATOM 841 CB ALA B 22 7.745 1.547 -4.435 1.00 0.60 C ATOM 0 H ALA B 22 5.695 1.459 -3.055 1.00 0.52 H new ATOM 0 HA ALA B 22 8.363 2.328 -2.543 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.666 1.828 -4.945 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.818 0.513 -4.098 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.905 1.647 -5.122 1.00 0.60 H new ATOM 847 N LYS B 23 6.339 4.377 -4.111 1.00 0.54 N ATOM 848 CA LYS B 23 6.181 5.755 -4.563 1.00 0.55 C ATOM 849 C LYS B 23 6.353 6.737 -3.409 1.00 0.49 C ATOM 850 O LYS B 23 6.841 7.852 -3.598 1.00 0.55 O ATOM 851 CB LYS B 23 4.807 5.946 -5.208 1.00 0.59 C ATOM 852 CG LYS B 23 4.679 5.293 -6.575 1.00 0.69 C ATOM 853 CD LYS B 23 3.332 4.609 -6.742 1.00 0.76 C ATOM 854 CE LYS B 23 3.169 4.030 -8.137 1.00 0.96 C ATOM 855 NZ LYS B 23 2.764 5.068 -9.125 1.00 1.43 N ATOM 0 H LYS B 23 5.488 3.816 -4.161 1.00 0.54 H new ATOM 0 HA LYS B 23 6.957 5.956 -5.302 1.00 0.55 H new ATOM 0 HB2 LYS B 23 4.044 5.536 -4.546 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.605 7.013 -5.304 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.804 6.047 -7.352 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.478 4.563 -6.707 1.00 0.69 H new ATOM 0 HD2 LYS B 23 3.233 3.814 -6.003 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.533 5.325 -6.549 1.00 0.76 H new ATOM 0 HE2 LYS B 23 4.108 3.575 -8.453 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.421 3.237 -8.116 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 2.663 4.633 -10.064 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 1.856 5.485 -8.838 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 3.490 5.812 -9.164 1.00 1.43 H new ATOM 869 N ARG B 24 5.946 6.322 -2.215 1.00 0.45 N ATOM 870 CA ARG B 24 6.053 7.171 -1.033 1.00 0.47 C ATOM 871 C ARG B 24 7.504 7.301 -0.574 1.00 0.52 C ATOM 872 O ARG B 24 7.965 8.394 -0.247 1.00 0.60 O ATOM 873 CB ARG B 24 5.196 6.608 0.103 1.00 0.55 C ATOM 874 CG ARG B 24 5.280 7.415 1.389 1.00 1.05 C ATOM 875 CD ARG B 24 3.925 7.525 2.069 1.00 1.09 C ATOM 876 NE ARG B 24 3.721 8.841 2.670 1.00 1.29 N ATOM 877 CZ ARG B 24 4.305 9.241 3.796 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.134 8.433 4.445 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.061 10.453 4.275 1.00 2.12 N ATOM 0 H ARG B 24 5.539 5.403 -2.039 1.00 0.45 H new ATOM 0 HA ARG B 24 5.690 8.163 -1.300 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.157 6.568 -0.223 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.506 5.583 0.307 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.992 6.946 2.068 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.660 8.413 1.169 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.137 7.333 1.341 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.842 6.758 2.839 1.00 1.09 H new ATOM 0 HE ARG B 24 3.093 9.492 2.198 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.326 7.500 4.081 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.579 8.745 5.308 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.425 11.079 3.780 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.509 10.760 5.139 1.00 2.12 H new ATOM 893 N THR B 25 8.215 6.179 -0.547 1.00 0.52 N ATOM 894 CA THR B 25 9.610 6.168 -0.120 1.00 0.60 C ATOM 895 C THR B 25 10.474 7.032 -1.030 1.00 0.61 C ATOM 896 O THR B 25 11.186 7.922 -0.565 1.00 0.67 O ATOM 897 CB THR B 25 10.151 4.741 -0.111 1.00 0.64 C ATOM 898 OG1 THR B 25 9.095 3.802 0.001 1.00 0.70 O ATOM 899 CG2 THR B 25 11.125 4.476 1.016 1.00 0.75 C ATOM 0 H THR B 25 7.849 5.266 -0.816 1.00 0.52 H new ATOM 0 HA THR B 25 9.649 6.579 0.889 1.00 0.60 H new ATOM 0 HB THR B 25 10.679 4.628 -1.058 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.583 3.784 -0.834 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.470 3.444 0.963 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.978 5.149 0.926 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.630 4.644 1.972 1.00 0.75 H new ATOM 907 N ARG B 26 10.409 6.762 -2.331 1.00 0.61 N ATOM 908 CA ARG B 26 11.191 7.515 -3.307 1.00 0.68 C ATOM 909 C ARG B 26 11.018 9.011 -3.088 1.00 0.64 C ATOM 910 O ARG B 26 11.987 9.773 -3.103 1.00 0.71 O ATOM 911 CB ARG B 26 10.770 7.139 -4.730 1.00 0.72 C ATOM 912 CG ARG B 26 9.300 7.394 -5.017 1.00 0.67 C ATOM 913 CD ARG B 26 8.925 6.962 -6.425 1.00 1.10 C ATOM 914 NE ARG B 26 9.856 7.480 -7.425 1.00 1.56 N ATOM 915 CZ ARG B 26 9.918 7.040 -8.680 1.00 2.14 C ATOM 916 NH1 ARG B 26 9.106 6.075 -9.092 1.00 2.60 N ATOM 917 NH2 ARG B 26 10.794 7.566 -9.524 1.00 2.89 N ATOM 0 H ARG B 26 9.824 6.029 -2.733 1.00 0.61 H new ATOM 0 HA ARG B 26 12.243 7.263 -3.174 1.00 0.68 H new ATOM 0 HB2 ARG B 26 11.374 7.705 -5.440 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.986 6.084 -4.897 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.688 6.854 -4.294 1.00 0.67 H new ATOM 0 HG3 ARG B 26 9.082 8.454 -4.890 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.907 5.873 -6.477 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.917 7.309 -6.654 1.00 1.10 H new ATOM 0 HE ARG B 26 10.496 8.223 -7.145 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.430 5.667 -8.446 1.00 2.60 H new ATOM 0 HH12 ARG B 26 9.157 5.741 -10.055 1.00 2.60 H new ATOM 0 HH21 ARG B 26 11.421 8.308 -9.212 1.00 2.89 H new ATOM 0 HH22 ARG B 26 10.842 7.229 -10.486 1.00 2.89 H new ATOM 931 N LEU B 27 9.777 9.425 -2.867 1.00 0.57 N ATOM 932 CA LEU B 27 9.479 10.828 -2.628 1.00 0.55 C ATOM 933 C LEU B 27 10.150 11.296 -1.342 1.00 0.56 C ATOM 934 O LEU B 27 10.648 12.420 -1.264 1.00 0.61 O ATOM 935 CB LEU B 27 7.967 11.051 -2.544 1.00 0.51 C ATOM 936 CG LEU B 27 7.324 11.607 -3.816 1.00 0.60 C ATOM 937 CD1 LEU B 27 7.488 10.629 -4.969 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.854 11.913 -3.577 1.00 1.34 C ATOM 0 H LEU B 27 8.964 8.810 -2.849 1.00 0.57 H new ATOM 0 HA LEU B 27 9.869 11.410 -3.463 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.488 10.103 -2.297 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.761 11.736 -1.721 1.00 0.51 H new ATOM 0 HG LEU B 27 7.830 12.535 -4.082 1.00 0.60 H new ATOM 0 HD11 LEU B 27 7.024 11.042 -5.865 1.00 1.38 H new ATOM 0 HD12 LEU B 27 8.549 10.460 -5.154 1.00 1.38 H new ATOM 0 HD13 LEU B 27 7.009 9.684 -4.715 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.411 12.308 -4.491 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.335 11.000 -3.287 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.761 12.651 -2.781 1.00 1.34 H new ATOM 950 N VAL B 28 10.176 10.422 -0.337 1.00 0.57 N ATOM 951 CA VAL B 28 10.803 10.755 0.934 1.00 0.63 C ATOM 952 C VAL B 28 12.285 11.025 0.739 1.00 0.73 C ATOM 953 O VAL B 28 12.821 12.011 1.245 1.00 0.79 O ATOM 954 CB VAL B 28 10.630 9.630 1.968 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.168 10.061 3.324 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.169 9.213 2.071 1.00 0.63 C ATOM 0 H VAL B 28 9.773 9.486 -0.380 1.00 0.57 H new ATOM 0 HA VAL B 28 10.308 11.650 1.310 1.00 0.63 H new ATOM 0 HB VAL B 28 11.205 8.766 1.634 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.036 9.251 4.042 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.228 10.299 3.236 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.626 10.942 3.667 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.069 8.416 2.808 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.567 10.068 2.378 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.823 8.856 1.101 1.00 0.63 H new ATOM 966 N GLN B 29 12.940 10.150 -0.018 1.00 0.80 N ATOM 967 CA GLN B 29 14.361 10.305 -0.301 1.00 0.92 C ATOM 968 C GLN B 29 14.629 11.708 -0.831 1.00 0.94 C ATOM 969 O GLN B 29 15.682 12.292 -0.578 1.00 1.02 O ATOM 970 CB GLN B 29 14.822 9.257 -1.317 1.00 1.05 C ATOM 971 CG GLN B 29 16.043 8.470 -0.868 1.00 1.34 C ATOM 972 CD GLN B 29 15.932 6.991 -1.183 1.00 1.63 C ATOM 973 OE1 GLN B 29 16.051 6.580 -2.336 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.703 6.182 -0.154 1.00 1.99 N ATOM 0 H GLN B 29 12.510 9.329 -0.445 1.00 0.80 H new ATOM 0 HA GLN B 29 14.923 10.158 0.621 1.00 0.92 H new ATOM 0 HB2 GLN B 29 14.003 8.563 -1.508 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.047 9.753 -2.261 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.931 8.875 -1.354 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.180 8.600 0.206 1.00 1.34 H new ATOM 0 HE21 GLN B 29 15.611 6.566 0.786 1.00 1.99 H new ATOM 0 HE22 GLN B 29 15.619 5.177 -0.304 1.00 1.99 H new ATOM 983 N GLN B 30 13.652 12.245 -1.555 1.00 0.93 N ATOM 984 CA GLN B 30 13.759 13.585 -2.111 1.00 1.05 C ATOM 985 C GLN B 30 13.723 14.624 -0.995 1.00 1.03 C ATOM 986 O GLN B 30 14.352 15.677 -1.095 1.00 1.16 O ATOM 987 CB GLN B 30 12.625 13.842 -3.104 1.00 1.14 C ATOM 988 CG GLN B 30 13.037 14.703 -4.288 1.00 1.56 C ATOM 989 CD GLN B 30 11.883 14.993 -5.228 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.685 14.294 -6.221 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.115 16.031 -4.916 1.00 2.39 N ATOM 0 H GLN B 30 12.776 11.769 -1.770 1.00 0.93 H new ATOM 0 HA GLN B 30 14.710 13.666 -2.638 1.00 1.05 H new ATOM 0 HB2 GLN B 30 12.252 12.886 -3.473 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.799 14.327 -2.583 1.00 1.14 H new ATOM 0 HG2 GLN B 30 13.448 15.644 -3.923 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.832 14.200 -4.839 1.00 1.56 H new ATOM 0 HE21 GLN B 30 11.317 16.583 -4.082 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.323 16.276 -5.510 1.00 2.39 H new ATOM 1000 N HIS B 31 12.988 14.317 0.074 1.00 0.92 N ATOM 1001 CA HIS B 31 12.886 15.229 1.210 1.00 1.01 C ATOM 1002 C HIS B 31 12.944 14.466 2.533 1.00 1.11 C ATOM 1003 O HIS B 31 11.924 14.272 3.196 1.00 1.33 O ATOM 1004 CB HIS B 31 11.597 16.054 1.130 1.00 1.26 C ATOM 1005 CG HIS B 31 10.348 15.242 1.265 1.00 1.85 C ATOM 1006 ND1 HIS B 31 10.008 14.241 0.388 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.352 15.290 2.182 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.857 13.709 0.754 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.438 14.325 1.842 1.00 3.18 N ATOM 0 H HIS B 31 12.459 13.451 0.176 1.00 0.92 H new ATOM 0 HA HIS B 31 13.737 15.909 1.169 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.613 16.811 1.914 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.574 16.582 0.177 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.559 13.954 -0.421 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.289 15.963 3.024 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.344 12.904 0.248 1.00 2.71 H new