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= -0.0428 K(o=-0.043,f=-0.61) USER MOD Single : A 21 GLN : amide:sc= -0.186 X(o=-0.19,f=-0.00024) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= 0.0883 USER MOD Single : B 8 GLN : amide:sc= -0.0176 X(o=-0.018,f=0) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0629 X(o=-0.063,f=-0.4) USER MOD Single : B 21 GLN : amide:sc= -0.945 K(o=-0.94,f=-5.3!) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 76:sc= 0.00483 USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 GLN : amide:sc= -0.0373 X(o=-0.037,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -3.77 K(o=-3.8,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.881 16.622 0.723 1.00 0.66 N ATOM 72 CA GLU A 7 5.533 15.952 1.970 1.00 0.63 C ATOM 73 C GLU A 7 4.023 15.795 2.095 1.00 0.59 C ATOM 74 O GLU A 7 3.534 14.874 2.748 1.00 0.56 O ATOM 75 CB GLU A 7 6.079 16.735 3.165 1.00 0.76 C ATOM 76 CG GLU A 7 5.896 16.022 4.495 1.00 0.78 C ATOM 77 CD GLU A 7 6.807 16.565 5.579 1.00 1.41 C ATOM 78 OE1 GLU A 7 6.412 17.542 6.251 1.00 1.96 O ATOM 79 OE2 GLU A 7 7.915 16.016 5.754 1.00 2.15 O ATOM 0 HA GLU A 7 5.985 14.960 1.961 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.140 16.927 3.008 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.583 17.704 3.211 1.00 0.76 H new ATOM 0 HG2 GLU A 7 4.859 16.119 4.815 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.090 14.958 4.362 1.00 0.78 H new ATOM 86 N GLN A 8 3.287 16.697 1.455 1.00 0.64 N ATOM 87 CA GLN A 8 1.832 16.653 1.484 1.00 0.64 C ATOM 88 C GLN A 8 1.321 15.577 0.535 1.00 0.58 C ATOM 89 O GLN A 8 0.407 14.818 0.863 1.00 0.60 O ATOM 90 CB GLN A 8 1.254 18.015 1.097 1.00 0.74 C ATOM 91 CG GLN A 8 -0.265 18.056 1.107 1.00 1.08 C ATOM 92 CD GLN A 8 -0.818 19.332 0.501 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.872 19.479 -0.720 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.231 20.262 1.353 1.00 2.21 N ATOM 0 H GLN A 8 3.675 17.467 0.910 1.00 0.64 H new ATOM 0 HA GLN A 8 1.509 16.411 2.496 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.634 18.770 1.785 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.610 18.282 0.102 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.652 17.199 0.555 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.621 17.962 2.133 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.168 20.098 2.358 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.612 21.141 1.003 1.00 2.21 H new ATOM 103 N LYS A 9 1.930 15.512 -0.644 1.00 0.56 N ATOM 104 CA LYS A 9 1.552 14.529 -1.649 1.00 0.54 C ATOM 105 C LYS A 9 1.750 13.115 -1.118 1.00 0.47 C ATOM 106 O LYS A 9 0.928 12.231 -1.357 1.00 0.52 O ATOM 107 CB LYS A 9 2.371 14.733 -2.927 1.00 0.59 C ATOM 108 CG LYS A 9 1.551 15.256 -4.097 1.00 0.86 C ATOM 109 CD LYS A 9 1.677 14.355 -5.315 1.00 1.16 C ATOM 110 CE LYS A 9 1.723 15.162 -6.602 1.00 1.65 C ATOM 111 NZ LYS A 9 1.763 14.286 -7.806 1.00 2.42 N ATOM 0 H LYS A 9 2.690 16.131 -0.926 1.00 0.56 H new ATOM 0 HA LYS A 9 0.496 14.666 -1.883 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.182 15.431 -2.721 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.830 13.786 -3.210 1.00 0.59 H new ATOM 0 HG2 LYS A 9 0.504 15.329 -3.804 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.881 16.263 -4.353 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.581 13.751 -5.230 1.00 1.16 H new ATOM 0 HD3 LYS A 9 0.834 13.665 -5.347 1.00 1.16 H new ATOM 0 HE2 LYS A 9 0.849 15.812 -6.655 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.601 15.808 -6.594 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 1.794 14.875 -8.663 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 2.610 13.684 -7.769 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 0.913 13.687 -7.828 1.00 2.42 H new ATOM 125 N ILE A 10 2.846 12.905 -0.395 1.00 0.42 N ATOM 126 CA ILE A 10 3.140 11.593 0.166 1.00 0.38 C ATOM 127 C ILE A 10 2.145 11.229 1.256 1.00 0.38 C ATOM 128 O ILE A 10 1.686 10.091 1.330 1.00 0.38 O ATOM 129 CB ILE A 10 4.558 11.510 0.750 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.845 12.689 1.681 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.590 11.441 -0.363 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.128 12.536 2.466 1.00 0.95 C ATOM 0 H ILE A 10 3.540 13.622 -0.185 1.00 0.42 H new ATOM 0 HA ILE A 10 3.062 10.888 -0.661 1.00 0.38 H new ATOM 0 HB ILE A 10 4.624 10.596 1.341 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.896 13.604 1.091 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.014 12.804 2.377 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.589 11.383 0.070 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.407 10.557 -0.974 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.515 12.334 -0.984 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.269 13.407 3.105 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.073 11.639 3.082 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.968 12.452 1.777 1.00 0.95 H new ATOM 144 N ASP A 11 1.805 12.203 2.098 1.00 0.41 N ATOM 145 CA ASP A 11 0.847 11.973 3.173 1.00 0.46 C ATOM 146 C ASP A 11 -0.393 11.293 2.613 1.00 0.46 C ATOM 147 O ASP A 11 -0.997 10.427 3.251 1.00 0.50 O ATOM 148 CB ASP A 11 0.467 13.294 3.845 1.00 0.54 C ATOM 149 CG ASP A 11 1.514 13.762 4.835 1.00 0.75 C ATOM 150 OD1 ASP A 11 2.323 12.924 5.285 1.00 1.48 O ATOM 151 OD2 ASP A 11 1.527 14.968 5.161 1.00 1.32 O ATOM 0 H ASP A 11 2.177 13.152 2.056 1.00 0.41 H new ATOM 0 HA ASP A 11 1.304 11.327 3.922 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.325 14.059 3.082 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.487 13.176 4.359 1.00 0.54 H new ATOM 156 N ASP A 12 -0.740 11.671 1.389 1.00 0.46 N ATOM 157 CA ASP A 12 -1.883 11.085 0.709 1.00 0.51 C ATOM 158 C ASP A 12 -1.570 9.636 0.373 1.00 0.48 C ATOM 159 O ASP A 12 -2.417 8.753 0.509 1.00 0.52 O ATOM 160 CB ASP A 12 -2.211 11.865 -0.566 1.00 0.56 C ATOM 161 CG ASP A 12 -3.476 11.368 -1.238 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.391 10.394 -2.015 1.00 1.41 O ATOM 163 OD2 ASP A 12 -4.550 11.953 -0.988 1.00 1.28 O ATOM 0 H ASP A 12 -0.245 12.381 0.849 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.753 11.130 1.364 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -2.323 12.922 -0.324 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.377 11.784 -1.263 1.00 0.56 H new ATOM 168 N ILE A 13 -0.331 9.404 -0.041 1.00 0.43 N ATOM 169 CA ILE A 13 0.127 8.067 -0.376 1.00 0.44 C ATOM 170 C ILE A 13 0.058 7.164 0.847 1.00 0.44 C ATOM 171 O ILE A 13 -0.508 6.077 0.793 1.00 0.47 O ATOM 172 CB ILE A 13 1.575 8.085 -0.908 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.713 9.108 -2.039 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.980 6.698 -1.389 1.00 0.48 C ATOM 175 CD1 ILE A 13 3.095 9.144 -2.659 1.00 0.47 C ATOM 0 H ILE A 13 0.376 10.131 -0.152 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.528 7.683 -1.158 1.00 0.44 H new ATOM 0 HB ILE A 13 2.241 8.376 -0.096 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.982 8.880 -2.815 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.471 10.098 -1.653 1.00 0.44 H new ATOM 0 HG21 ILE A 13 3.004 6.727 -1.761 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.915 5.992 -0.561 1.00 0.48 H new ATOM 0 HG23 ILE A 13 1.312 6.381 -2.189 1.00 0.48 H new ATOM 0 HD11 ILE A 13 3.118 9.891 -3.452 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.829 9.402 -1.896 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.333 8.165 -3.075 1.00 0.47 H new ATOM 187 N ASP A 14 0.630 7.628 1.956 1.00 0.43 N ATOM 188 CA ASP A 14 0.630 6.864 3.201 1.00 0.47 C ATOM 189 C ASP A 14 -0.770 6.356 3.533 1.00 0.51 C ATOM 190 O ASP A 14 -0.929 5.282 4.113 1.00 0.55 O ATOM 191 CB ASP A 14 1.153 7.727 4.351 1.00 0.49 C ATOM 192 CG ASP A 14 2.026 6.943 5.311 1.00 0.61 C ATOM 193 OD1 ASP A 14 3.060 6.401 4.866 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.676 6.870 6.508 1.00 1.29 O ATOM 0 H ASP A 14 1.100 8.531 2.018 1.00 0.43 H new ATOM 0 HA ASP A 14 1.286 6.004 3.068 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.724 8.562 3.945 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.310 8.152 4.895 1.00 0.49 H new ATOM 199 N HIS A 15 -1.781 7.128 3.151 1.00 0.51 N ATOM 200 CA HIS A 15 -3.163 6.748 3.400 1.00 0.56 C ATOM 201 C HIS A 15 -3.590 5.647 2.441 1.00 0.57 C ATOM 202 O HIS A 15 -4.468 4.840 2.748 1.00 0.62 O ATOM 203 CB HIS A 15 -4.081 7.959 3.241 1.00 0.59 C ATOM 204 CG HIS A 15 -5.359 7.848 4.014 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.765 6.686 4.634 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.325 8.763 4.266 1.00 0.98 C ATOM 207 CE1 HIS A 15 -6.925 6.890 5.233 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.286 8.143 5.026 1.00 1.11 N ATOM 0 H HIS A 15 -1.668 8.019 2.668 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.240 6.376 4.422 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.548 8.853 3.563 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.315 8.091 2.185 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.250 5.805 4.631 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.337 9.790 3.931 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.483 6.157 5.796 1.00 1.04 H new ATOM 217 N GLU A 16 -2.960 5.625 1.272 1.00 0.54 N ATOM 218 CA GLU A 16 -3.267 4.632 0.256 1.00 0.57 C ATOM 219 C GLU A 16 -2.471 3.353 0.486 1.00 0.57 C ATOM 220 O GLU A 16 -2.969 2.251 0.261 1.00 0.63 O ATOM 221 CB GLU A 16 -2.967 5.194 -1.135 1.00 0.56 C ATOM 222 CG GLU A 16 -3.441 6.626 -1.327 1.00 0.57 C ATOM 223 CD GLU A 16 -4.804 6.706 -1.986 1.00 1.30 C ATOM 224 OE1 GLU A 16 -5.064 5.907 -2.911 1.00 1.99 O ATOM 225 OE2 GLU A 16 -5.612 7.567 -1.579 1.00 2.07 O ATOM 0 H GLU A 16 -2.231 6.287 1.006 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.328 4.391 0.324 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -1.892 5.149 -1.312 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.441 4.560 -1.884 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.480 7.125 -0.359 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -2.715 7.166 -1.935 1.00 0.57 H new ATOM 232 N ILE A 17 -1.233 3.509 0.942 1.00 0.54 N ATOM 233 CA ILE A 17 -0.365 2.369 1.210 1.00 0.57 C ATOM 234 C ILE A 17 -0.967 1.479 2.291 1.00 0.59 C ATOM 235 O ILE A 17 -0.809 0.258 2.271 1.00 0.62 O ATOM 236 CB ILE A 17 1.038 2.822 1.665 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.593 3.886 0.719 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.984 1.633 1.738 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.593 4.808 1.378 1.00 0.94 C ATOM 0 H ILE A 17 -0.808 4.416 1.134 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.273 1.811 0.278 1.00 0.57 H new ATOM 0 HB ILE A 17 0.951 3.258 2.660 1.00 0.59 H new ATOM 0 HG12 ILE A 17 2.067 3.395 -0.131 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.767 4.479 0.325 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.969 1.971 2.060 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.599 0.905 2.452 1.00 0.66 H new ATOM 0 HG23 ILE A 17 2.063 1.170 0.754 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.948 5.539 0.651 1.00 0.94 H new ATOM 0 HD12 ILE A 17 2.117 5.325 2.211 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.437 4.225 1.748 1.00 0.94 H new ATOM 251 N ALA A 18 -1.657 2.108 3.237 1.00 0.58 N ATOM 252 CA ALA A 18 -2.287 1.390 4.337 1.00 0.61 C ATOM 253 C ALA A 18 -3.615 0.775 3.908 1.00 0.62 C ATOM 254 O ALA A 18 -3.965 -0.327 4.330 1.00 0.66 O ATOM 255 CB ALA A 18 -2.493 2.324 5.521 1.00 0.65 C ATOM 0 H ALA A 18 -1.794 3.118 3.263 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.624 0.578 4.636 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -2.965 1.778 6.338 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.529 2.710 5.852 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.133 3.154 5.223 1.00 0.65 H new ATOM 261 N ASP A 19 -4.351 1.494 3.065 1.00 0.61 N ATOM 262 CA ASP A 19 -5.642 1.016 2.580 1.00 0.64 C ATOM 263 C ASP A 19 -5.510 -0.368 1.952 1.00 0.61 C ATOM 264 O ASP A 19 -6.327 -1.256 2.201 1.00 0.66 O ATOM 265 CB ASP A 19 -6.222 1.998 1.561 1.00 0.66 C ATOM 266 CG ASP A 19 -7.733 2.098 1.650 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.230 2.727 2.608 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.418 1.548 0.762 1.00 1.64 O ATOM 0 H ASP A 19 -4.076 2.408 2.704 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.318 0.945 3.432 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.785 2.984 1.721 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -5.940 1.684 0.556 1.00 0.66 H new ATOM 273 N LEU A 20 -4.474 -0.546 1.139 1.00 0.56 N ATOM 274 CA LEU A 20 -4.235 -1.822 0.478 1.00 0.54 C ATOM 275 C LEU A 20 -3.818 -2.888 1.484 1.00 0.52 C ATOM 276 O LEU A 20 -4.378 -3.984 1.509 1.00 0.50 O ATOM 277 CB LEU A 20 -3.158 -1.671 -0.599 1.00 0.58 C ATOM 278 CG LEU A 20 -3.283 -0.423 -1.476 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.366 -0.532 -2.683 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.724 -0.214 -1.919 1.00 0.62 C ATOM 0 H LEU A 20 -3.788 0.177 0.923 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.167 -2.137 0.008 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.182 -1.659 -0.114 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.184 -2.551 -1.242 1.00 0.58 H new ATOM 0 HG LEU A 20 -2.981 0.442 -0.885 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.466 0.363 -3.298 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.333 -0.629 -2.348 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.640 -1.408 -3.271 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.788 0.679 -2.541 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.058 -1.079 -2.491 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.360 -0.091 -1.042 1.00 0.62 H new ATOM 292 N GLN A 21 -2.830 -2.562 2.313 1.00 0.54 N ATOM 293 CA GLN A 21 -2.335 -3.495 3.323 1.00 0.55 C ATOM 294 C GLN A 21 -3.482 -4.086 4.136 1.00 0.53 C ATOM 295 O GLN A 21 -3.498 -5.281 4.428 1.00 0.53 O ATOM 296 CB GLN A 21 -1.343 -2.794 4.253 1.00 0.60 C ATOM 297 CG GLN A 21 -0.334 -3.737 4.888 1.00 0.87 C ATOM 298 CD GLN A 21 -0.172 -3.501 6.377 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.934 -3.266 6.863 1.00 1.99 O ATOM 300 NE2 GLN A 21 -1.277 -3.565 7.110 1.00 1.74 N ATOM 0 H GLN A 21 -2.356 -1.659 2.306 1.00 0.54 H new ATOM 0 HA GLN A 21 -1.827 -4.309 2.806 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.808 -2.029 3.690 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.896 -2.282 5.041 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.649 -4.767 4.719 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.631 -3.614 4.397 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -2.173 -3.763 6.665 1.00 1.74 H new ATOM 0 HE22 GLN A 21 -1.230 -3.417 8.118 1.00 1.74 H new ATOM 309 N ALA A 22 -4.442 -3.242 4.492 1.00 0.55 N ATOM 310 CA ALA A 22 -5.596 -3.680 5.266 1.00 0.57 C ATOM 311 C ALA A 22 -6.472 -4.620 4.446 1.00 0.55 C ATOM 312 O ALA A 22 -7.117 -5.518 4.989 1.00 0.65 O ATOM 313 CB ALA A 22 -6.403 -2.480 5.738 1.00 0.65 C ATOM 0 H ALA A 22 -4.444 -2.249 4.257 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.236 -4.224 6.139 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.262 -2.823 6.315 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.777 -1.844 6.363 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.749 -1.912 4.875 1.00 0.65 H new ATOM 319 N LYS A 23 -6.488 -4.408 3.135 1.00 0.53 N ATOM 320 CA LYS A 23 -7.282 -5.234 2.234 1.00 0.55 C ATOM 321 C LYS A 23 -6.745 -6.662 2.187 1.00 0.50 C ATOM 322 O LYS A 23 -7.506 -7.617 2.032 1.00 0.57 O ATOM 323 CB LYS A 23 -7.284 -4.630 0.829 1.00 0.61 C ATOM 324 CG LYS A 23 -8.676 -4.432 0.253 1.00 0.70 C ATOM 325 CD LYS A 23 -9.225 -3.053 0.584 1.00 0.79 C ATOM 326 CE LYS A 23 -9.111 -2.106 -0.600 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.419 -1.913 -1.286 1.00 1.53 N ATOM 0 H LYS A 23 -5.959 -3.669 2.672 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.304 -5.264 2.612 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.771 -3.669 0.855 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -6.713 -5.278 0.163 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -8.645 -4.563 -0.829 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.346 -5.196 0.647 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.270 -3.139 0.883 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.683 -2.640 1.435 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.735 -1.142 -0.258 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.383 -2.499 -1.310 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.298 -1.261 -2.087 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.767 -2.829 -1.635 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -11.107 -1.514 -0.616 1.00 1.53 H new ATOM 341 N ARG A 24 -5.430 -6.799 2.316 1.00 0.46 N ATOM 342 CA ARG A 24 -4.791 -8.110 2.282 1.00 0.50 C ATOM 343 C ARG A 24 -5.051 -8.885 3.572 1.00 0.52 C ATOM 344 O ARG A 24 -5.406 -10.062 3.538 1.00 0.60 O ATOM 345 CB ARG A 24 -3.286 -7.960 2.060 1.00 0.61 C ATOM 346 CG ARG A 24 -2.850 -8.276 0.639 1.00 1.15 C ATOM 347 CD ARG A 24 -1.408 -8.754 0.586 1.00 1.41 C ATOM 348 NE ARG A 24 -1.302 -10.122 0.084 1.00 1.70 N ATOM 349 CZ ARG A 24 -1.065 -11.185 0.852 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.938 -11.056 2.167 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.964 -12.387 0.300 1.00 2.74 N ATOM 0 H ARG A 24 -4.786 -6.019 2.445 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.222 -8.671 1.453 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -2.990 -6.940 2.304 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.757 -8.619 2.749 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.503 -9.042 0.220 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -2.962 -7.387 0.018 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.829 -8.088 -0.053 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.971 -8.699 1.583 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.417 -10.273 -0.918 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -1.022 -10.136 2.600 1.00 2.89 H new ATOM 0 HH12 ARG A 24 -0.757 -11.877 2.745 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.068 -12.495 -0.709 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.783 -13.203 0.884 1.00 2.74 H new ATOM 365 N THR A 25 -4.867 -8.218 4.707 1.00 0.53 N ATOM 366 CA THR A 25 -5.076 -8.846 6.007 1.00 0.60 C ATOM 367 C THR A 25 -6.512 -9.332 6.157 1.00 0.59 C ATOM 368 O THR A 25 -6.752 -10.503 6.451 1.00 0.67 O ATOM 369 CB THR A 25 -4.749 -7.864 7.129 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.858 -6.860 6.676 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.123 -8.524 8.338 1.00 0.81 C ATOM 0 H THR A 25 -4.573 -7.242 4.753 1.00 0.53 H new ATOM 0 HA THR A 25 -4.409 -9.706 6.073 1.00 0.60 H new ATOM 0 HB THR A 25 -5.707 -7.435 7.425 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.663 -6.240 7.410 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.916 -7.770 9.098 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.809 -9.268 8.743 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.192 -9.010 8.046 1.00 0.81 H new ATOM 379 N ARG A 26 -7.463 -8.426 5.952 1.00 0.56 N ATOM 380 CA ARG A 26 -8.876 -8.768 6.066 1.00 0.61 C ATOM 381 C ARG A 26 -9.192 -10.001 5.229 1.00 0.58 C ATOM 382 O ARG A 26 -9.862 -10.928 5.688 1.00 0.65 O ATOM 383 CB ARG A 26 -9.748 -7.590 5.624 1.00 0.64 C ATOM 384 CG ARG A 26 -9.327 -6.985 4.295 1.00 0.59 C ATOM 385 CD ARG A 26 -10.253 -7.413 3.167 1.00 1.02 C ATOM 386 NE ARG A 26 -11.658 -7.182 3.496 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.673 -7.777 2.873 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.445 -8.637 1.889 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.921 -7.510 3.235 1.00 2.54 N ATOM 0 H ARG A 26 -7.282 -7.453 5.707 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.095 -8.990 7.111 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.783 -7.923 5.550 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.716 -6.817 6.392 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.326 -5.898 4.373 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -8.306 -7.289 4.063 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -9.998 -6.864 2.260 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.100 -8.471 2.953 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.874 -6.526 4.247 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -11.488 -8.846 1.606 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.227 -9.090 1.416 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -14.103 -6.849 3.990 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.699 -7.966 2.758 1.00 2.54 H new ATOM 403 N LEU A 27 -8.682 -10.013 4.002 1.00 0.51 N ATOM 404 CA LEU A 27 -8.893 -11.141 3.109 1.00 0.51 C ATOM 405 C LEU A 27 -8.313 -12.408 3.725 1.00 0.53 C ATOM 406 O LEU A 27 -8.875 -13.492 3.582 1.00 0.59 O ATOM 407 CB LEU A 27 -8.250 -10.876 1.746 1.00 0.47 C ATOM 408 CG LEU A 27 -9.177 -10.238 0.709 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.401 -9.878 -0.549 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.329 -11.174 0.375 1.00 1.35 C ATOM 0 H LEU A 27 -8.123 -9.257 3.607 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.965 -11.274 2.964 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.386 -10.226 1.888 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.877 -11.819 1.347 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.590 -9.323 1.133 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.076 -9.425 -1.276 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.610 -9.171 -0.299 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -7.960 -10.779 -0.975 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.978 -10.703 -0.364 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -9.935 -12.106 -0.029 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.901 -11.384 1.279 1.00 1.35 H new ATOM 599 N GLU B 7 -6.504 -16.291 -1.433 1.00 0.60 N ATOM 600 CA GLU B 7 -5.051 -16.170 -1.397 1.00 0.59 C ATOM 601 C GLU B 7 -4.529 -15.570 -2.697 1.00 0.57 C ATOM 602 O GLU B 7 -3.530 -14.852 -2.707 1.00 0.53 O ATOM 603 CB GLU B 7 -4.409 -17.539 -1.160 1.00 0.75 C ATOM 604 CG GLU B 7 -3.211 -17.495 -0.227 1.00 0.78 C ATOM 605 CD GLU B 7 -3.067 -18.759 0.598 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.417 -19.845 0.088 1.00 1.93 O ATOM 607 OE2 GLU B 7 -2.606 -18.665 1.755 1.00 1.94 O ATOM 0 HA GLU B 7 -4.785 -15.506 -0.575 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.157 -18.215 -0.746 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.098 -17.956 -2.118 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.304 -17.343 -0.813 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.307 -16.639 0.441 1.00 0.78 H new ATOM 614 N GLN B 8 -5.223 -15.861 -3.791 1.00 0.64 N ATOM 615 CA GLN B 8 -4.842 -15.343 -5.096 1.00 0.69 C ATOM 616 C GLN B 8 -5.228 -13.874 -5.213 1.00 0.63 C ATOM 617 O GLN B 8 -4.478 -13.061 -5.754 1.00 0.67 O ATOM 618 CB GLN B 8 -5.516 -16.151 -6.204 1.00 0.82 C ATOM 619 CG GLN B 8 -4.668 -16.290 -7.458 1.00 1.18 C ATOM 620 CD GLN B 8 -5.497 -16.282 -8.727 1.00 1.54 C ATOM 621 OE1 GLN B 8 -5.192 -15.559 -9.677 1.00 2.16 O ATOM 622 NE2 GLN B 8 -6.552 -17.088 -8.750 1.00 2.22 N ATOM 0 H GLN B 8 -6.053 -16.454 -3.798 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.761 -15.433 -5.203 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.754 -17.145 -5.824 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.461 -15.675 -6.466 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -3.945 -15.475 -7.496 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.099 -17.218 -7.406 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -6.767 -17.670 -7.940 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -7.147 -17.126 -9.578 1.00 2.22 H new ATOM 631 N LYS B 9 -6.404 -13.544 -4.691 1.00 0.57 N ATOM 632 CA LYS B 9 -6.900 -12.176 -4.726 1.00 0.58 C ATOM 633 C LYS B 9 -5.998 -11.254 -3.915 1.00 0.50 C ATOM 634 O LYS B 9 -5.757 -10.110 -4.300 1.00 0.59 O ATOM 635 CB LYS B 9 -8.331 -12.115 -4.189 1.00 0.64 C ATOM 636 CG LYS B 9 -9.216 -11.122 -4.925 1.00 1.01 C ATOM 637 CD LYS B 9 -9.522 -9.903 -4.069 1.00 1.26 C ATOM 638 CE LYS B 9 -10.912 -9.987 -3.457 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.913 -9.213 -4.242 1.00 2.37 N ATOM 0 H LYS B 9 -7.032 -14.208 -4.238 1.00 0.57 H new ATOM 0 HA LYS B 9 -6.897 -11.839 -5.763 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.778 -13.107 -4.257 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.302 -11.850 -3.132 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -8.723 -10.807 -5.845 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -10.148 -11.608 -5.213 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -8.779 -9.818 -3.276 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -9.445 -9.001 -4.677 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.222 -11.031 -3.402 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -10.882 -9.610 -2.435 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.847 -9.296 -3.792 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -11.631 -8.212 -4.273 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.961 -9.589 -5.210 1.00 2.37 H new ATOM 653 N ILE B 10 -5.499 -11.758 -2.790 1.00 0.41 N ATOM 654 CA ILE B 10 -4.623 -10.968 -1.936 1.00 0.38 C ATOM 655 C ILE B 10 -3.257 -10.778 -2.577 1.00 0.36 C ATOM 656 O ILE B 10 -2.709 -9.677 -2.561 1.00 0.37 O ATOM 657 CB ILE B 10 -4.429 -11.595 -0.545 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.057 -13.074 -0.648 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.682 -11.415 0.298 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.698 -13.694 0.686 1.00 1.11 C ATOM 0 H ILE B 10 -5.685 -12.702 -2.452 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.117 -10.004 -1.815 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.603 -11.079 -0.057 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.892 -13.623 -1.083 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.214 -13.183 -1.330 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.528 -11.864 1.279 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.892 -10.352 0.415 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.525 -11.900 -0.195 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.444 -14.744 0.543 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.843 -13.169 1.113 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.548 -13.615 1.364 1.00 1.11 H new ATOM 672 N ASP B 11 -2.711 -11.848 -3.149 1.00 0.39 N ATOM 673 CA ASP B 11 -1.408 -11.776 -3.803 1.00 0.47 C ATOM 674 C ASP B 11 -1.376 -10.593 -4.761 1.00 0.48 C ATOM 675 O ASP B 11 -0.355 -9.916 -4.913 1.00 0.52 O ATOM 676 CB ASP B 11 -1.114 -13.073 -4.558 1.00 0.58 C ATOM 677 CG ASP B 11 -0.357 -14.077 -3.711 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.886 -13.979 -3.643 1.00 1.51 O ATOM 679 OD2 ASP B 11 -1.008 -14.961 -3.115 1.00 1.45 O ATOM 0 H ASP B 11 -3.147 -12.770 -3.173 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.641 -11.640 -3.041 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.052 -13.517 -4.891 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.534 -12.846 -5.452 1.00 0.58 H new ATOM 684 N ASP B 12 -2.521 -10.334 -5.380 1.00 0.48 N ATOM 685 CA ASP B 12 -2.647 -9.218 -6.303 1.00 0.53 C ATOM 686 C ASP B 12 -2.505 -7.914 -5.536 1.00 0.49 C ATOM 687 O ASP B 12 -1.764 -7.013 -5.936 1.00 0.54 O ATOM 688 CB ASP B 12 -3.998 -9.263 -7.022 1.00 0.60 C ATOM 689 CG ASP B 12 -3.912 -9.951 -8.371 1.00 0.75 C ATOM 690 OD1 ASP B 12 -2.960 -10.732 -8.579 1.00 1.32 O ATOM 691 OD2 ASP B 12 -4.797 -9.708 -9.218 1.00 1.44 O ATOM 0 H ASP B 12 -3.373 -10.882 -5.259 1.00 0.48 H new ATOM 0 HA ASP B 12 -1.860 -9.286 -7.054 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.722 -9.785 -6.397 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.368 -8.247 -7.158 1.00 0.60 H new ATOM 696 N ILE B 13 -3.204 -7.835 -4.411 1.00 0.43 N ATOM 697 CA ILE B 13 -3.144 -6.658 -3.564 1.00 0.44 C ATOM 698 C ILE B 13 -1.719 -6.437 -3.075 1.00 0.42 C ATOM 699 O ILE B 13 -1.215 -5.321 -3.104 1.00 0.45 O ATOM 700 CB ILE B 13 -4.086 -6.786 -2.351 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.502 -7.136 -2.815 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.089 -5.496 -1.539 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.506 -7.225 -1.686 1.00 0.50 C ATOM 0 H ILE B 13 -3.818 -8.573 -4.067 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.467 -5.805 -4.161 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.723 -7.590 -1.711 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -5.837 -6.384 -3.529 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.477 -8.089 -3.343 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.759 -5.604 -0.686 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.080 -5.288 -1.183 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.430 -4.672 -2.166 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.487 -7.476 -2.090 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.195 -7.997 -0.982 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.561 -6.266 -1.171 1.00 0.50 H new ATOM 715 N ASP B 14 -1.068 -7.516 -2.643 1.00 0.40 N ATOM 716 CA ASP B 14 0.311 -7.442 -2.160 1.00 0.43 C ATOM 717 C ASP B 14 1.187 -6.669 -3.139 1.00 0.46 C ATOM 718 O ASP B 14 2.113 -5.962 -2.737 1.00 0.48 O ATOM 719 CB ASP B 14 0.877 -8.848 -1.953 1.00 0.44 C ATOM 720 CG ASP B 14 1.633 -8.982 -0.645 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.358 -8.193 0.284 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.501 -9.875 -0.549 1.00 1.32 O ATOM 0 H ASP B 14 -1.473 -8.452 -2.617 1.00 0.40 H new ATOM 0 HA ASP B 14 0.309 -6.915 -1.206 1.00 0.43 H new ATOM 0 HB2 ASP B 14 0.062 -9.571 -1.974 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.542 -9.094 -2.781 1.00 0.44 H new ATOM 727 N HIS B 15 0.884 -6.803 -4.425 1.00 0.47 N ATOM 728 CA HIS B 15 1.638 -6.111 -5.460 1.00 0.52 C ATOM 729 C HIS B 15 1.269 -4.634 -5.489 1.00 0.53 C ATOM 730 O HIS B 15 2.077 -3.786 -5.868 1.00 0.56 O ATOM 731 CB HIS B 15 1.364 -6.741 -6.825 1.00 0.56 C ATOM 732 CG HIS B 15 2.356 -6.348 -7.877 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.590 -5.808 -7.582 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.291 -6.419 -9.227 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.241 -5.564 -8.706 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.474 -5.926 -9.718 1.00 1.19 N ATOM 0 H HIS B 15 0.122 -7.384 -4.774 1.00 0.47 H new ATOM 0 HA HIS B 15 2.700 -6.204 -5.233 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.367 -7.826 -6.722 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.365 -6.455 -7.154 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.462 -6.794 -9.809 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.232 -5.141 -8.784 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.721 -5.851 -10.705 1.00 1.19 H new ATOM 745 N GLU B 16 0.038 -4.333 -5.085 1.00 0.52 N ATOM 746 CA GLU B 16 -0.440 -2.960 -5.065 1.00 0.56 C ATOM 747 C GLU B 16 -0.039 -2.259 -3.771 1.00 0.57 C ATOM 748 O GLU B 16 0.231 -1.060 -3.762 1.00 0.64 O ATOM 749 CB GLU B 16 -1.962 -2.922 -5.228 1.00 0.58 C ATOM 750 CG GLU B 16 -2.486 -3.897 -6.272 1.00 0.59 C ATOM 751 CD GLU B 16 -2.319 -3.380 -7.687 1.00 1.29 C ATOM 752 OE1 GLU B 16 -1.161 -3.237 -8.135 1.00 1.99 O ATOM 753 OE2 GLU B 16 -3.346 -3.118 -8.349 1.00 2.03 O ATOM 0 H GLU B 16 -0.643 -5.023 -4.768 1.00 0.52 H new ATOM 0 HA GLU B 16 0.021 -2.433 -5.900 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.428 -3.145 -4.268 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.265 -1.911 -5.502 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -1.962 -4.847 -6.172 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.541 -4.094 -6.083 1.00 0.59 H new ATOM 760 N ILE B 17 0.001 -3.021 -2.683 1.00 0.53 N ATOM 761 CA ILE B 17 0.372 -2.483 -1.381 1.00 0.57 C ATOM 762 C ILE B 17 1.815 -1.994 -1.394 1.00 0.57 C ATOM 763 O ILE B 17 2.159 -1.011 -0.737 1.00 0.61 O ATOM 764 CB ILE B 17 0.209 -3.542 -0.272 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.176 -4.182 -0.347 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.434 -2.919 1.097 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.221 -5.594 0.195 1.00 1.06 C ATOM 0 H ILE B 17 -0.220 -4.017 -2.678 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.295 -1.647 -1.173 1.00 0.57 H new ATOM 0 HB ILE B 17 0.958 -4.319 -0.423 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -1.882 -3.566 0.209 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.508 -4.190 -1.385 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.315 -3.681 1.867 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.441 -2.506 1.148 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.293 -2.123 1.258 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.235 -5.984 0.110 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.540 -6.225 -0.376 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -0.920 -5.591 1.243 1.00 1.06 H new ATOM 779 N ALA B 18 2.652 -2.692 -2.155 1.00 0.53 N ATOM 780 CA ALA B 18 4.062 -2.343 -2.269 1.00 0.55 C ATOM 781 C ALA B 18 4.262 -1.178 -3.232 1.00 0.55 C ATOM 782 O ALA B 18 5.122 -0.324 -3.019 1.00 0.57 O ATOM 783 CB ALA B 18 4.864 -3.554 -2.722 1.00 0.58 C ATOM 0 H ALA B 18 2.376 -3.506 -2.704 1.00 0.53 H new ATOM 0 HA ALA B 18 4.419 -2.030 -1.288 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.917 -3.283 -2.804 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.752 -4.358 -1.994 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.499 -3.890 -3.693 1.00 0.58 H new ATOM 789 N ASP B 19 3.462 -1.151 -4.294 1.00 0.55 N ATOM 790 CA ASP B 19 3.551 -0.091 -5.294 1.00 0.57 C ATOM 791 C ASP B 19 3.435 1.286 -4.646 1.00 0.55 C ATOM 792 O ASP B 19 4.161 2.214 -5.004 1.00 0.57 O ATOM 793 CB ASP B 19 2.457 -0.264 -6.349 1.00 0.61 C ATOM 794 CG ASP B 19 2.782 -1.359 -7.346 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.983 -1.621 -7.569 1.00 1.57 O ATOM 796 OD2 ASP B 19 1.837 -1.953 -7.904 1.00 1.58 O ATOM 0 H ASP B 19 2.745 -1.851 -4.485 1.00 0.55 H new ATOM 0 HA ASP B 19 4.527 -0.163 -5.775 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.513 -0.495 -5.855 1.00 0.61 H new ATOM 0 HB3 ASP B 19 2.317 0.677 -6.880 1.00 0.61 H new ATOM 801 N LEU B 20 2.519 1.412 -3.691 1.00 0.52 N ATOM 802 CA LEU B 20 2.311 2.676 -2.995 1.00 0.52 C ATOM 803 C LEU B 20 3.477 2.985 -2.063 1.00 0.50 C ATOM 804 O LEU B 20 4.074 4.060 -2.134 1.00 0.50 O ATOM 805 CB LEU B 20 1.005 2.640 -2.200 1.00 0.57 C ATOM 806 CG LEU B 20 -0.188 2.022 -2.930 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.467 2.257 -2.145 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.314 2.589 -4.337 1.00 0.62 C ATOM 0 H LEU B 20 1.910 0.655 -3.382 1.00 0.52 H new ATOM 0 HA LEU B 20 2.249 3.465 -3.745 1.00 0.52 H new ATOM 0 HB2 LEU B 20 1.175 2.082 -1.279 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.746 3.659 -1.912 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.021 0.948 -3.011 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.308 1.811 -2.677 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.378 1.800 -1.159 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.634 3.328 -2.034 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.169 2.135 -4.837 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.456 3.668 -4.283 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.593 2.370 -4.900 1.00 0.62 H new ATOM 820 N GLN B 21 3.793 2.038 -1.183 1.00 0.51 N ATOM 821 CA GLN B 21 4.885 2.212 -0.231 1.00 0.52 C ATOM 822 C GLN B 21 6.171 2.630 -0.936 1.00 0.51 C ATOM 823 O GLN B 21 6.968 3.394 -0.393 1.00 0.51 O ATOM 824 CB GLN B 21 5.118 0.917 0.550 1.00 0.56 C ATOM 825 CG GLN B 21 5.819 1.128 1.883 1.00 0.88 C ATOM 826 CD GLN B 21 5.201 0.315 3.003 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.112 0.626 3.484 1.00 1.98 O ATOM 828 NE2 GLN B 21 5.897 -0.734 3.426 1.00 1.93 N ATOM 0 H GLN B 21 3.308 1.143 -1.110 1.00 0.51 H new ATOM 0 HA GLN B 21 4.602 3.005 0.462 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.158 0.431 0.727 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.712 0.237 -0.060 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.871 0.860 1.782 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.783 2.186 2.145 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.796 -0.955 2.998 1.00 1.93 H new ATOM 0 HE22 GLN B 21 5.532 -1.318 4.178 1.00 1.93 H new ATOM 837 N ALA B 22 6.367 2.124 -2.149 1.00 0.52 N ATOM 838 CA ALA B 22 7.557 2.446 -2.928 1.00 0.55 C ATOM 839 C ALA B 22 7.469 3.851 -3.517 1.00 0.54 C ATOM 840 O ALA B 22 8.488 4.495 -3.761 1.00 0.62 O ATOM 841 CB ALA B 22 7.755 1.420 -4.034 1.00 0.60 C ATOM 0 H ALA B 22 5.717 1.490 -2.614 1.00 0.52 H new ATOM 0 HA ALA B 22 8.417 2.416 -2.259 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.647 1.672 -4.608 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.874 0.430 -3.595 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.886 1.423 -4.693 1.00 0.60 H new ATOM 847 N LYS B 23 6.245 4.319 -3.745 1.00 0.54 N ATOM 848 CA LYS B 23 6.028 5.647 -4.307 1.00 0.55 C ATOM 849 C LYS B 23 6.141 6.724 -3.232 1.00 0.49 C ATOM 850 O LYS B 23 6.577 7.841 -3.504 1.00 0.55 O ATOM 851 CB LYS B 23 4.655 5.721 -4.978 1.00 0.59 C ATOM 852 CG LYS B 23 4.635 5.151 -6.387 1.00 0.69 C ATOM 853 CD LYS B 23 3.383 4.325 -6.638 1.00 0.76 C ATOM 854 CE LYS B 23 2.329 5.125 -7.388 1.00 0.96 C ATOM 855 NZ LYS B 23 2.376 4.870 -8.854 1.00 1.43 N ATOM 0 H LYS B 23 5.390 3.799 -3.549 1.00 0.54 H new ATOM 0 HA LYS B 23 6.801 5.826 -5.054 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.931 5.182 -4.367 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.332 6.761 -5.011 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.686 5.965 -7.110 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.518 4.531 -6.542 1.00 0.69 H new ATOM 0 HD2 LYS B 23 3.642 3.435 -7.211 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.974 3.984 -5.687 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.340 4.870 -7.007 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.478 6.188 -7.200 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.642 5.434 -9.328 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 3.311 5.138 -9.223 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 2.208 3.860 -9.036 1.00 1.43 H new ATOM 869 N ARG B 24 5.742 6.382 -2.012 1.00 0.45 N ATOM 870 CA ARG B 24 5.795 7.325 -0.900 1.00 0.47 C ATOM 871 C ARG B 24 7.236 7.597 -0.477 1.00 0.52 C ATOM 872 O ARG B 24 7.573 8.708 -0.069 1.00 0.60 O ATOM 873 CB ARG B 24 4.994 6.785 0.284 1.00 0.55 C ATOM 874 CG ARG B 24 4.188 7.852 1.002 1.00 1.05 C ATOM 875 CD ARG B 24 4.905 8.347 2.238 1.00 1.09 C ATOM 876 NE ARG B 24 4.004 9.020 3.170 1.00 1.29 N ATOM 877 CZ ARG B 24 4.284 9.222 4.456 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.436 8.801 4.965 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.412 9.846 5.235 1.00 2.12 N ATOM 0 H ARG B 24 5.379 5.461 -1.768 1.00 0.45 H new ATOM 0 HA ARG B 24 5.356 8.266 -1.232 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.319 6.006 -0.069 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.677 6.318 0.993 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.005 8.688 0.327 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.215 7.449 1.281 1.00 1.05 H new ATOM 0 HD2 ARG B 24 5.381 7.505 2.741 1.00 1.09 H new ATOM 0 HD3 ARG B 24 5.699 9.033 1.944 1.00 1.09 H new ATOM 0 HE ARG B 24 3.108 9.355 2.815 1.00 1.29 H new ATOM 0 HH11 ARG B 24 6.111 8.320 4.370 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.646 8.958 5.951 1.00 2.28 H new ATOM 0 HH21 ARG B 24 2.526 10.172 4.850 1.00 2.12 H new ATOM 0 HH22 ARG B 24 3.627 10.000 6.220 1.00 2.12 H new ATOM 893 N THR B 25 8.084 6.577 -0.572 1.00 0.52 N ATOM 894 CA THR B 25 9.487 6.714 -0.194 1.00 0.60 C ATOM 895 C THR B 25 10.256 7.535 -1.224 1.00 0.61 C ATOM 896 O THR B 25 10.878 8.541 -0.885 1.00 0.67 O ATOM 897 CB THR B 25 10.138 5.340 -0.045 1.00 0.64 C ATOM 898 OG1 THR B 25 9.160 4.344 0.193 1.00 0.70 O ATOM 899 CG2 THR B 25 11.144 5.275 1.083 1.00 0.75 C ATOM 0 H THR B 25 7.825 5.649 -0.907 1.00 0.52 H new ATOM 0 HA THR B 25 9.522 7.234 0.763 1.00 0.60 H new ATOM 0 HB THR B 25 10.659 5.164 -0.986 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.696 4.135 -0.644 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.569 4.273 1.134 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.940 5.998 0.903 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.649 5.508 2.026 1.00 0.75 H new ATOM 907 N ARG B 26 10.214 7.100 -2.483 1.00 0.61 N ATOM 908 CA ARG B 26 10.913 7.804 -3.554 1.00 0.68 C ATOM 909 C ARG B 26 10.615 9.299 -3.493 1.00 0.64 C ATOM 910 O ARG B 26 11.483 10.130 -3.770 1.00 0.71 O ATOM 911 CB ARG B 26 10.521 7.235 -4.921 1.00 0.72 C ATOM 912 CG ARG B 26 9.067 7.479 -5.298 1.00 0.67 C ATOM 913 CD ARG B 26 8.946 8.408 -6.496 1.00 1.10 C ATOM 914 NE ARG B 26 7.942 7.941 -7.449 1.00 1.56 N ATOM 915 CZ ARG B 26 7.513 8.658 -8.486 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.999 9.872 -8.708 1.00 2.60 N ATOM 917 NH2 ARG B 26 6.597 8.158 -9.304 1.00 2.89 N ATOM 0 H ARG B 26 9.706 6.268 -2.784 1.00 0.61 H new ATOM 0 HA ARG B 26 11.985 7.659 -3.417 1.00 0.68 H new ATOM 0 HB2 ARG B 26 11.163 7.676 -5.684 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.712 6.162 -4.925 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.585 6.528 -5.525 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.538 7.910 -4.448 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.684 9.409 -6.154 1.00 1.10 H new ATOM 0 HD3 ARG B 26 9.912 8.485 -6.995 1.00 1.10 H new ATOM 0 HE ARG B 26 7.546 7.011 -7.312 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.705 10.261 -8.083 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.667 10.417 -9.504 1.00 2.60 H new ATOM 0 HH21 ARG B 26 6.221 7.224 -9.139 1.00 2.89 H new ATOM 0 HH22 ARG B 26 6.268 8.707 -10.098 1.00 2.89 H new ATOM 931 N LEU B 27 9.391 9.635 -3.101 1.00 0.57 N ATOM 932 CA LEU B 27 8.995 11.027 -2.977 1.00 0.55 C ATOM 933 C LEU B 27 9.733 11.667 -1.810 1.00 0.56 C ATOM 934 O LEU B 27 10.197 12.804 -1.901 1.00 0.61 O ATOM 935 CB LEU B 27 7.481 11.143 -2.774 1.00 0.51 C ATOM 936 CG LEU B 27 6.685 11.490 -4.033 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.321 10.230 -4.802 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.433 12.276 -3.672 1.00 1.34 C ATOM 0 H LEU B 27 8.661 8.963 -2.865 1.00 0.57 H new ATOM 0 HA LEU B 27 9.256 11.549 -3.897 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.109 10.199 -2.376 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.288 11.905 -2.019 1.00 0.51 H new ATOM 0 HG LEU B 27 7.310 12.112 -4.673 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.755 10.499 -5.694 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.231 9.706 -5.094 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.715 9.580 -4.170 1.00 1.38 H new ATOM 0 HD21 LEU B 27 4.879 12.514 -4.580 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.806 11.678 -3.011 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.716 13.199 -3.167 1.00 1.34 H new ATOM 950 N VAL B 28 9.855 10.917 -0.717 1.00 0.57 N ATOM 951 CA VAL B 28 10.556 11.402 0.463 1.00 0.63 C ATOM 952 C VAL B 28 12.008 11.700 0.125 1.00 0.73 C ATOM 953 O VAL B 28 12.533 12.761 0.465 1.00 0.79 O ATOM 954 CB VAL B 28 10.508 10.379 1.609 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.129 10.959 2.873 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.078 9.926 1.867 1.00 0.63 C ATOM 0 H VAL B 28 9.478 9.974 -0.627 1.00 0.57 H new ATOM 0 HA VAL B 28 10.054 12.313 0.789 1.00 0.63 H new ATOM 0 HB VAL B 28 11.091 9.507 1.313 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.085 10.219 3.672 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.169 11.223 2.679 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.578 11.850 3.173 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.067 9.202 2.682 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.467 10.787 2.138 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.675 9.464 0.966 1.00 0.63 H new ATOM 966 N GLN B 29 12.646 10.761 -0.568 1.00 0.80 N ATOM 967 CA GLN B 29 14.033 10.927 -0.977 1.00 0.92 C ATOM 968 C GLN B 29 14.197 12.250 -1.714 1.00 0.94 C ATOM 969 O GLN B 29 15.250 12.886 -1.652 1.00 1.02 O ATOM 970 CB GLN B 29 14.472 9.764 -1.870 1.00 1.05 C ATOM 971 CG GLN B 29 15.359 8.755 -1.161 1.00 1.34 C ATOM 972 CD GLN B 29 15.191 7.348 -1.701 1.00 1.63 C ATOM 973 OE1 GLN B 29 16.054 6.837 -2.416 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.074 6.714 -1.362 1.00 1.99 N ATOM 0 H GLN B 29 12.223 9.879 -0.857 1.00 0.80 H new ATOM 0 HA GLN B 29 14.664 10.933 -0.088 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.587 9.254 -2.249 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.006 10.161 -2.734 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.401 9.058 -1.264 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.129 8.761 -0.095 1.00 1.34 H new ATOM 0 HE21 GLN B 29 13.386 7.176 -0.767 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.904 5.765 -1.696 1.00 1.99 H new ATOM 983 N GLN B 30 13.134 12.662 -2.400 1.00 0.93 N ATOM 984 CA GLN B 30 13.141 13.917 -3.137 1.00 1.05 C ATOM 985 C GLN B 30 13.140 15.098 -2.172 1.00 1.03 C ATOM 986 O GLN B 30 13.687 16.158 -2.476 1.00 1.16 O ATOM 987 CB GLN B 30 11.927 13.996 -4.065 1.00 1.14 C ATOM 988 CG GLN B 30 12.058 15.055 -5.147 1.00 1.56 C ATOM 989 CD GLN B 30 10.734 15.367 -5.819 1.00 1.85 C ATOM 990 OE1 GLN B 30 10.569 15.152 -7.019 1.00 2.32 O ATOM 991 NE2 GLN B 30 9.784 15.878 -5.045 1.00 2.39 N ATOM 0 H GLN B 30 12.258 12.143 -2.459 1.00 0.93 H new ATOM 0 HA GLN B 30 14.047 13.958 -3.741 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.776 13.024 -4.535 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.038 14.204 -3.470 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.464 15.968 -4.710 1.00 1.56 H new ATOM 0 HG3 GLN B 30 12.772 14.716 -5.898 1.00 1.56 H new ATOM 0 HE21 GLN B 30 9.965 16.040 -4.054 1.00 2.39 H new ATOM 0 HE22 GLN B 30 8.873 16.109 -5.441 1.00 2.39 H new ATOM 1000 N HIS B 31 12.528 14.909 -1.003 1.00 0.92 N ATOM 1001 CA HIS B 31 12.473 15.966 0.003 1.00 1.01 C ATOM 1002 C HIS B 31 12.770 15.413 1.396 1.00 1.11 C ATOM 1003 O HIS B 31 11.878 15.313 2.239 1.00 1.33 O ATOM 1004 CB HIS B 31 11.107 16.659 -0.009 1.00 1.26 C ATOM 1005 CG HIS B 31 9.972 15.765 0.380 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.523 14.739 -0.415 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.190 15.750 1.486 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.513 14.135 0.179 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.291 14.726 1.337 1.00 3.18 N ATOM 0 H HIS B 31 12.067 14.040 -0.732 1.00 0.92 H new ATOM 0 HA HIS B 31 13.238 16.701 -0.246 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.136 17.510 0.671 1.00 1.26 H new ATOM 0 HB3 HIS B 31 10.920 17.055 -1.007 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.911 14.484 -1.323 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.262 16.421 2.329 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.960 13.296 -0.217 1.00 2.71 H new