USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=7 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= -0.0182 K(o=-0.018,f=-1.2) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= -0.105 K(o=-0.11,f=-1.3) USER MOD Single : A 21 GLN : amide:sc= -0.262 X(o=-0.26,f=-0.068) USER MOD Single : A 23 LYS NZ :NH3+ 155:sc= -0.0169 (180deg=-0.318) USER MOD Single : A 25 THR OG1 : rot 76:sc= -0.232 USER MOD Single : B 8 GLN : amide:sc= -0.317 K(o=-0.32,f=-1.8) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HE2:sc= 0.109 K(o=0.11,f=-1.4) USER MOD Single : B 21 GLN : amide:sc=-0.00149 X(o=-0.0015,f=-0.2) USER MOD Single : B 23 LYS NZ :NH3+ 167:sc= 0 (180deg=-0.0567) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.651 USER MOD Single : B 29 GLN : amide:sc= -0.019 K(o=-0.019,f=-0.66) USER MOD Single : B 30 GLN : amide:sc= -0.165 K(o=-0.17,f=-1.2) USER MOD Single : B 31 HIS : no HE2:sc= -3.71 K(o=-3.7,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.124 16.605 0.875 1.00 0.66 N ATOM 72 CA GLU A 7 5.721 15.926 2.102 1.00 0.63 C ATOM 73 C GLU A 7 4.202 15.820 2.186 1.00 0.59 C ATOM 74 O GLU A 7 3.667 14.917 2.827 1.00 0.56 O ATOM 75 CB GLU A 7 6.262 16.672 3.324 1.00 0.76 C ATOM 76 CG GLU A 7 5.907 16.013 4.646 1.00 0.78 C ATOM 77 CD GLU A 7 6.114 16.934 5.832 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.267 17.358 6.058 1.00 2.15 O ATOM 79 OE2 GLU A 7 5.125 17.231 6.534 1.00 1.96 O ATOM 0 HA GLU A 7 6.139 14.919 2.088 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.347 16.745 3.244 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.873 17.690 3.319 1.00 0.76 H new ATOM 0 HG2 GLU A 7 4.866 15.691 4.619 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.515 15.118 4.776 1.00 0.78 H new ATOM 86 N GLN A 8 3.513 16.747 1.528 1.00 0.64 N ATOM 87 CA GLN A 8 2.058 16.751 1.520 1.00 0.64 C ATOM 88 C GLN A 8 1.536 15.709 0.538 1.00 0.58 C ATOM 89 O GLN A 8 0.568 14.999 0.819 1.00 0.60 O ATOM 90 CB GLN A 8 1.534 18.138 1.144 1.00 0.74 C ATOM 91 CG GLN A 8 0.206 18.482 1.798 1.00 1.08 C ATOM 92 CD GLN A 8 -0.185 19.933 1.595 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.672 20.801 1.426 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.485 20.203 1.611 1.00 2.21 N ATOM 0 H GLN A 8 3.940 17.504 0.994 1.00 0.64 H new ATOM 0 HA GLN A 8 1.702 16.502 2.520 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.274 18.886 1.427 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.422 18.194 0.061 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.573 17.839 1.389 1.00 1.08 H new ATOM 0 HG3 GLN A 8 0.266 18.272 2.866 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.160 19.452 1.754 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.808 21.161 1.480 1.00 2.21 H new ATOM 103 N LYS A 9 2.194 15.621 -0.612 1.00 0.56 N ATOM 104 CA LYS A 9 1.811 14.665 -1.641 1.00 0.54 C ATOM 105 C LYS A 9 1.936 13.236 -1.125 1.00 0.47 C ATOM 106 O LYS A 9 1.099 12.383 -1.420 1.00 0.52 O ATOM 107 CB LYS A 9 2.678 14.849 -2.888 1.00 0.59 C ATOM 108 CG LYS A 9 2.027 15.710 -3.959 1.00 0.86 C ATOM 109 CD LYS A 9 2.923 15.853 -5.179 1.00 1.16 C ATOM 110 CE LYS A 9 2.977 14.565 -5.986 1.00 1.65 C ATOM 111 NZ LYS A 9 1.811 14.435 -6.902 1.00 2.42 N ATOM 0 H LYS A 9 2.997 16.202 -0.854 1.00 0.56 H new ATOM 0 HA LYS A 9 0.769 14.848 -1.904 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.627 15.300 -2.598 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.906 13.870 -3.309 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.076 15.268 -4.255 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.807 16.696 -3.550 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.555 16.663 -5.809 1.00 1.16 H new ATOM 0 HD3 LYS A 9 3.929 16.127 -4.862 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.899 14.539 -6.566 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.003 13.712 -5.308 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 1.885 13.544 -7.434 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 0.932 14.435 -6.347 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 1.801 15.235 -7.566 1.00 2.42 H new ATOM 125 N ILE A 10 2.984 12.982 -0.347 1.00 0.42 N ATOM 126 CA ILE A 10 3.206 11.653 0.208 1.00 0.38 C ATOM 127 C ILE A 10 2.161 11.319 1.261 1.00 0.38 C ATOM 128 O ILE A 10 1.633 10.209 1.286 1.00 0.38 O ATOM 129 CB ILE A 10 4.601 11.502 0.835 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.918 12.674 1.765 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.661 11.375 -0.248 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.171 12.467 2.587 1.00 0.95 C ATOM 0 H ILE A 10 3.688 13.674 -0.089 1.00 0.42 H new ATOM 0 HA ILE A 10 3.127 10.961 -0.630 1.00 0.38 H new ATOM 0 HB ILE A 10 4.605 10.590 1.433 1.00 0.40 H new ATOM 0 HG12 ILE A 10 5.028 13.581 1.170 1.00 0.44 H new ATOM 0 HG13 ILE A 10 4.074 12.834 2.436 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.642 11.269 0.214 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.452 10.498 -0.861 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.650 12.267 -0.875 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.336 13.336 3.224 1.00 0.95 H new ATOM 0 HD12 ILE A 10 6.056 11.579 3.208 1.00 0.95 H new ATOM 0 HD13 ILE A 10 7.025 12.337 1.922 1.00 0.95 H new ATOM 144 N ASP A 11 1.854 12.284 2.128 1.00 0.41 N ATOM 145 CA ASP A 11 0.858 12.076 3.173 1.00 0.46 C ATOM 146 C ASP A 11 -0.402 11.475 2.567 1.00 0.46 C ATOM 147 O ASP A 11 -1.065 10.627 3.170 1.00 0.50 O ATOM 148 CB ASP A 11 0.529 13.396 3.872 1.00 0.54 C ATOM 149 CG ASP A 11 0.285 13.219 5.358 1.00 0.75 C ATOM 150 OD1 ASP A 11 1.247 12.888 6.082 1.00 1.48 O ATOM 151 OD2 ASP A 11 -0.868 13.410 5.797 1.00 1.32 O ATOM 0 H ASP A 11 2.279 13.211 2.126 1.00 0.41 H new ATOM 0 HA ASP A 11 1.264 11.388 3.914 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.350 14.097 3.723 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.355 13.837 3.412 1.00 0.54 H new ATOM 156 N ASP A 12 -0.702 11.902 1.347 1.00 0.46 N ATOM 157 CA ASP A 12 -1.859 11.393 0.630 1.00 0.51 C ATOM 158 C ASP A 12 -1.638 9.925 0.308 1.00 0.48 C ATOM 159 O ASP A 12 -2.521 9.087 0.500 1.00 0.52 O ATOM 160 CB ASP A 12 -2.091 12.193 -0.655 1.00 0.56 C ATOM 161 CG ASP A 12 -3.356 13.027 -0.596 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.820 13.323 0.525 1.00 1.28 O ATOM 163 OD2 ASP A 12 -3.883 13.383 -1.671 1.00 1.41 O ATOM 0 H ASP A 12 -0.160 12.598 0.836 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.745 11.498 1.256 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.236 12.846 -0.833 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.150 11.508 -1.501 1.00 0.56 H new ATOM 168 N ILE A 13 -0.434 9.619 -0.161 1.00 0.43 N ATOM 169 CA ILE A 13 -0.069 8.252 -0.490 1.00 0.44 C ATOM 170 C ILE A 13 -0.159 7.373 0.749 1.00 0.44 C ATOM 171 O ILE A 13 -0.741 6.296 0.710 1.00 0.47 O ATOM 172 CB ILE A 13 1.358 8.165 -1.066 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.555 9.209 -2.168 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.630 6.764 -1.595 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.891 9.105 -2.873 1.00 0.47 C ATOM 0 H ILE A 13 0.306 10.303 -0.321 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.769 7.903 -1.249 1.00 0.44 H new ATOM 0 HB ILE A 13 2.070 8.374 -0.268 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.757 9.103 -2.903 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.459 10.204 -1.734 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.641 6.718 -1.999 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.530 6.043 -0.784 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.914 6.527 -2.382 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.959 9.876 -3.640 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.695 9.241 -2.150 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.982 8.123 -3.337 1.00 0.47 H new ATOM 187 N ASP A 14 0.410 7.852 1.853 1.00 0.43 N ATOM 188 CA ASP A 14 0.388 7.112 3.113 1.00 0.47 C ATOM 189 C ASP A 14 -1.019 6.619 3.431 1.00 0.51 C ATOM 190 O ASP A 14 -1.197 5.553 4.023 1.00 0.55 O ATOM 191 CB ASP A 14 0.900 7.992 4.254 1.00 0.49 C ATOM 192 CG ASP A 14 1.548 7.183 5.361 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.259 6.207 5.044 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.344 7.526 6.544 1.00 1.26 O ATOM 0 H ASP A 14 0.892 8.750 1.901 1.00 0.43 H new ATOM 0 HA ASP A 14 1.042 6.246 3.007 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.621 8.709 3.861 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.071 8.568 4.666 1.00 0.49 H new ATOM 199 N HIS A 15 -2.018 7.395 3.025 1.00 0.51 N ATOM 200 CA HIS A 15 -3.408 7.031 3.261 1.00 0.56 C ATOM 201 C HIS A 15 -3.836 5.929 2.303 1.00 0.57 C ATOM 202 O HIS A 15 -4.714 5.123 2.615 1.00 0.62 O ATOM 203 CB HIS A 15 -4.313 8.249 3.092 1.00 0.59 C ATOM 204 CG HIS A 15 -5.673 8.073 3.692 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.076 6.908 4.313 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.727 8.921 3.769 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.317 7.048 4.743 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.734 8.260 4.425 1.00 1.11 N ATOM 0 H HIS A 15 -1.890 8.279 2.532 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.499 6.664 4.283 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.833 9.114 3.549 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.419 8.468 2.029 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.505 6.070 4.423 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.767 9.930 3.385 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.893 6.299 5.266 1.00 1.04 H new ATOM 217 N GLU A 16 -3.208 5.901 1.133 1.00 0.54 N ATOM 218 CA GLU A 16 -3.523 4.901 0.124 1.00 0.57 C ATOM 219 C GLU A 16 -2.737 3.615 0.365 1.00 0.57 C ATOM 220 O GLU A 16 -3.236 2.518 0.129 1.00 0.63 O ATOM 221 CB GLU A 16 -3.218 5.445 -1.273 1.00 0.56 C ATOM 222 CG GLU A 16 -3.671 6.881 -1.477 1.00 0.57 C ATOM 223 CD GLU A 16 -3.009 7.538 -2.672 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.519 6.806 -3.556 1.00 1.99 O ATOM 225 OE2 GLU A 16 -2.980 8.786 -2.723 1.00 2.07 O ATOM 0 H GLU A 16 -2.478 6.560 0.861 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.586 4.672 0.195 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.145 5.382 -1.452 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.703 4.811 -2.015 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.753 6.901 -1.609 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.449 7.459 -0.580 1.00 0.57 H new ATOM 232 N ILE A 17 -1.508 3.765 0.844 1.00 0.54 N ATOM 233 CA ILE A 17 -0.646 2.624 1.125 1.00 0.57 C ATOM 234 C ILE A 17 -1.248 1.750 2.219 1.00 0.59 C ATOM 235 O ILE A 17 -1.090 0.529 2.216 1.00 0.62 O ATOM 236 CB ILE A 17 0.761 3.077 1.565 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.316 4.120 0.593 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.701 1.884 1.654 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.299 5.077 1.232 1.00 0.94 C ATOM 0 H ILE A 17 -1.085 4.671 1.047 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.562 2.051 0.202 1.00 0.57 H new ATOM 0 HB ILE A 17 0.683 3.531 2.553 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.805 3.609 -0.236 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.488 4.690 0.172 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.689 2.222 1.966 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.315 1.170 2.382 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.773 1.404 0.678 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.652 5.789 0.485 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.808 5.615 2.043 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.146 4.517 1.629 1.00 0.94 H new ATOM 251 N ALA A 18 -1.942 2.392 3.153 1.00 0.58 N ATOM 252 CA ALA A 18 -2.575 1.687 4.261 1.00 0.61 C ATOM 253 C ALA A 18 -3.902 1.071 3.835 1.00 0.62 C ATOM 254 O ALA A 18 -4.261 -0.020 4.276 1.00 0.66 O ATOM 255 CB ALA A 18 -2.782 2.634 5.434 1.00 0.65 C ATOM 0 H ALA A 18 -2.080 3.403 3.164 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.914 0.877 4.571 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.255 2.097 6.256 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.818 3.023 5.762 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.421 3.461 5.125 1.00 0.65 H new ATOM 261 N ASP A 19 -4.628 1.778 2.973 1.00 0.61 N ATOM 262 CA ASP A 19 -5.919 1.299 2.487 1.00 0.64 C ATOM 263 C ASP A 19 -5.788 -0.098 1.887 1.00 0.61 C ATOM 264 O ASP A 19 -6.614 -0.976 2.144 1.00 0.66 O ATOM 265 CB ASP A 19 -6.484 2.264 1.443 1.00 0.66 C ATOM 266 CG ASP A 19 -7.366 3.332 2.061 1.00 1.09 C ATOM 267 OD1 ASP A 19 -6.911 3.998 3.016 1.00 1.64 O ATOM 268 OD2 ASP A 19 -8.509 3.503 1.590 1.00 1.79 O ATOM 0 H ASP A 19 -4.345 2.683 2.597 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.604 1.250 3.334 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.661 2.740 0.909 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.059 1.703 0.707 1.00 0.66 H new ATOM 273 N LEU A 20 -4.745 -0.298 1.090 1.00 0.56 N ATOM 274 CA LEU A 20 -4.504 -1.589 0.456 1.00 0.54 C ATOM 275 C LEU A 20 -4.101 -2.634 1.489 1.00 0.52 C ATOM 276 O LEU A 20 -4.673 -3.723 1.541 1.00 0.50 O ATOM 277 CB LEU A 20 -3.417 -1.467 -0.612 1.00 0.58 C ATOM 278 CG LEU A 20 -3.526 -0.238 -1.517 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.560 -0.355 -2.685 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.951 -0.062 -2.022 1.00 0.62 C ATOM 0 H LEU A 20 -4.053 0.417 0.867 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.432 -1.909 -0.018 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.445 -1.449 -0.118 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.441 -2.361 -1.236 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.262 0.642 -0.931 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.649 0.526 -3.320 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.540 -0.429 -2.308 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.798 -1.246 -3.266 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.004 0.818 -2.663 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.247 -0.944 -2.591 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.624 0.066 -1.174 1.00 0.62 H new ATOM 292 N GLN A 21 -3.109 -2.297 2.309 1.00 0.54 N ATOM 293 CA GLN A 21 -2.624 -3.209 3.342 1.00 0.55 C ATOM 294 C GLN A 21 -3.778 -3.761 4.173 1.00 0.53 C ATOM 295 O GLN A 21 -3.751 -4.914 4.604 1.00 0.53 O ATOM 296 CB GLN A 21 -1.620 -2.497 4.251 1.00 0.60 C ATOM 297 CG GLN A 21 -0.449 -3.373 4.666 1.00 0.87 C ATOM 298 CD GLN A 21 -0.636 -3.977 6.045 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.541 -5.191 6.221 1.00 1.99 O ATOM 300 NE2 GLN A 21 -0.903 -3.129 7.031 1.00 1.74 N ATOM 0 H GLN A 21 -2.625 -1.400 2.279 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.128 -4.044 2.847 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.239 -1.615 3.737 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.136 -2.147 5.145 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.321 -4.173 3.937 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.466 -2.781 4.653 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -0.973 -2.130 6.839 1.00 1.74 H new ATOM 0 HE22 GLN A 21 -1.038 -3.477 7.980 1.00 1.74 H new ATOM 309 N ALA A 22 -4.793 -2.932 4.389 1.00 0.55 N ATOM 310 CA ALA A 22 -5.959 -3.339 5.163 1.00 0.57 C ATOM 311 C ALA A 22 -6.813 -4.329 4.381 1.00 0.55 C ATOM 312 O ALA A 22 -7.422 -5.232 4.955 1.00 0.65 O ATOM 313 CB ALA A 22 -6.783 -2.123 5.557 1.00 0.65 C ATOM 0 H ALA A 22 -4.832 -1.975 4.039 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.610 -3.834 6.069 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.650 -2.443 6.134 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.173 -1.450 6.160 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.117 -1.603 4.659 1.00 0.65 H new ATOM 319 N LYS A 23 -6.851 -4.155 3.064 1.00 0.53 N ATOM 320 CA LYS A 23 -7.627 -5.032 2.196 1.00 0.55 C ATOM 321 C LYS A 23 -7.017 -6.430 2.151 1.00 0.50 C ATOM 322 O LYS A 23 -7.732 -7.429 2.069 1.00 0.57 O ATOM 323 CB LYS A 23 -7.704 -4.449 0.783 1.00 0.61 C ATOM 324 CG LYS A 23 -9.048 -3.817 0.457 1.00 0.70 C ATOM 325 CD LYS A 23 -9.297 -2.571 1.293 1.00 0.79 C ATOM 326 CE LYS A 23 -9.736 -1.398 0.431 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.931 -1.732 -0.392 1.00 1.53 N ATOM 0 H LYS A 23 -6.352 -3.413 2.574 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.635 -5.108 2.604 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.921 -3.699 0.665 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.499 -5.240 0.061 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.082 -3.559 -0.601 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.844 -4.540 0.635 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.062 -2.780 2.041 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.388 -2.307 1.833 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -9.961 -0.543 1.068 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.916 -1.101 -0.223 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -11.447 -0.860 -0.624 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.628 -2.199 -1.270 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -11.554 -2.371 0.143 1.00 1.53 H new ATOM 341 N ARG A 24 -5.691 -6.492 2.201 1.00 0.46 N ATOM 342 CA ARG A 24 -4.984 -7.766 2.163 1.00 0.50 C ATOM 343 C ARG A 24 -5.189 -8.549 3.458 1.00 0.52 C ATOM 344 O ARG A 24 -5.383 -9.764 3.435 1.00 0.60 O ATOM 345 CB ARG A 24 -3.490 -7.535 1.923 1.00 0.61 C ATOM 346 CG ARG A 24 -2.669 -8.814 1.898 1.00 1.15 C ATOM 347 CD ARG A 24 -1.639 -8.796 0.780 1.00 1.41 C ATOM 348 NE ARG A 24 -1.431 -10.123 0.207 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.794 -11.110 0.834 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.303 -10.922 2.052 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.648 -12.286 0.241 1.00 2.74 N ATOM 0 H ARG A 24 -5.084 -5.675 2.268 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.393 -8.353 1.341 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.360 -7.012 0.975 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.103 -6.881 2.704 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.165 -8.942 2.856 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.332 -9.670 1.769 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.965 -8.110 -0.002 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.693 -8.415 1.165 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.795 -10.304 -0.728 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.413 -10.018 2.512 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.184 -11.681 2.528 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.024 -12.435 -0.696 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.160 -13.042 0.721 1.00 2.74 H new ATOM 365 N THR A 25 -5.138 -7.846 4.585 1.00 0.53 N ATOM 366 CA THR A 25 -5.310 -8.477 5.889 1.00 0.60 C ATOM 367 C THR A 25 -6.713 -9.053 6.048 1.00 0.59 C ATOM 368 O THR A 25 -6.877 -10.235 6.348 1.00 0.67 O ATOM 369 CB THR A 25 -5.043 -7.469 7.005 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.244 -6.397 6.536 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.345 -8.074 8.204 1.00 0.81 C ATOM 0 H THR A 25 -4.979 -6.839 4.622 1.00 0.53 H new ATOM 0 HA THR A 25 -4.592 -9.295 5.956 1.00 0.60 H new ATOM 0 HB THR A 25 -6.027 -7.118 7.317 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.793 -5.793 5.994 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.186 -7.304 8.959 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.962 -8.869 8.621 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.383 -8.485 7.896 1.00 0.81 H new ATOM 379 N ARG A 26 -7.726 -8.211 5.848 1.00 0.56 N ATOM 380 CA ARG A 26 -9.113 -8.647 5.975 1.00 0.61 C ATOM 381 C ARG A 26 -9.343 -9.927 5.185 1.00 0.58 C ATOM 382 O ARG A 26 -9.969 -10.872 5.672 1.00 0.65 O ATOM 383 CB ARG A 26 -10.065 -7.550 5.494 1.00 0.64 C ATOM 384 CG ARG A 26 -9.891 -7.186 4.029 1.00 0.59 C ATOM 385 CD ARG A 26 -10.869 -6.102 3.604 1.00 1.02 C ATOM 386 NE ARG A 26 -11.428 -6.357 2.279 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.420 -7.213 2.045 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.964 -7.899 3.043 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.870 -7.384 0.809 1.00 2.54 N ATOM 0 H ARG A 26 -7.612 -7.229 5.599 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.315 -8.846 7.027 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.092 -7.876 5.658 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.912 -6.658 6.101 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.870 -6.844 3.857 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -10.039 -8.073 3.413 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.678 -6.038 4.332 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.363 -5.137 3.604 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.035 -5.849 1.486 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.622 -7.772 3.995 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.724 -8.554 2.857 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -12.456 -6.860 0.038 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -13.630 -8.040 0.629 1.00 2.54 H new ATOM 403 N LEU A 27 -8.811 -9.961 3.969 1.00 0.51 N ATOM 404 CA LEU A 27 -8.942 -11.136 3.122 1.00 0.51 C ATOM 405 C LEU A 27 -8.287 -12.336 3.796 1.00 0.53 C ATOM 406 O LEU A 27 -8.795 -13.454 3.729 1.00 0.59 O ATOM 407 CB LEU A 27 -8.307 -10.887 1.751 1.00 0.47 C ATOM 408 CG LEU A 27 -9.289 -10.485 0.648 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.420 -8.972 0.574 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.842 -11.049 -0.693 1.00 1.35 C ATOM 0 H LEU A 27 -8.288 -9.192 3.551 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.002 -11.344 2.975 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.556 -10.103 1.852 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.784 -11.791 1.440 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.267 -10.902 0.889 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.122 -8.706 -0.216 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -9.785 -8.591 1.528 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.446 -8.533 0.357 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.551 -10.754 -1.466 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.854 -10.661 -0.940 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.801 -12.137 -0.635 1.00 1.35 H new ATOM 599 N GLU B 7 -6.504 -16.294 -1.306 1.00 0.60 N ATOM 600 CA GLU B 7 -5.050 -16.165 -1.307 1.00 0.59 C ATOM 601 C GLU B 7 -4.563 -15.559 -2.617 1.00 0.57 C ATOM 602 O GLU B 7 -3.545 -14.869 -2.655 1.00 0.53 O ATOM 603 CB GLU B 7 -4.396 -17.530 -1.085 1.00 0.75 C ATOM 604 CG GLU B 7 -3.135 -17.470 -0.238 1.00 0.78 C ATOM 605 CD GLU B 7 -2.832 -18.786 0.450 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.205 -19.658 -0.187 1.00 1.94 O ATOM 607 OE2 GLU B 7 -3.222 -18.945 1.626 1.00 1.93 O ATOM 0 HA GLU B 7 -4.766 -15.500 -0.492 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.115 -18.194 -0.605 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.153 -17.969 -2.053 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.291 -17.191 -0.869 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.243 -16.688 0.513 1.00 0.78 H new ATOM 614 N GLN B 8 -5.302 -15.816 -3.689 1.00 0.64 N ATOM 615 CA GLN B 8 -4.952 -15.287 -4.999 1.00 0.69 C ATOM 616 C GLN B 8 -5.352 -13.820 -5.096 1.00 0.63 C ATOM 617 O GLN B 8 -4.601 -12.987 -5.610 1.00 0.67 O ATOM 618 CB GLN B 8 -5.643 -16.094 -6.100 1.00 0.82 C ATOM 619 CG GLN B 8 -4.920 -16.044 -7.437 1.00 1.18 C ATOM 620 CD GLN B 8 -3.560 -16.710 -7.388 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.205 -17.356 -6.402 1.00 2.16 O ATOM 622 NE2 GLN B 8 -2.788 -16.556 -8.459 1.00 2.22 N ATOM 0 H GLN B 8 -6.147 -16.387 -3.676 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.873 -15.368 -5.131 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.726 -17.133 -5.780 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.658 -15.719 -6.231 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.532 -16.532 -8.196 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.801 -15.005 -7.743 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -3.122 -16.012 -9.255 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -1.861 -16.982 -8.485 1.00 2.22 H new ATOM 631 N LYS B 9 -6.541 -13.514 -4.590 1.00 0.57 N ATOM 632 CA LYS B 9 -7.052 -12.152 -4.606 1.00 0.58 C ATOM 633 C LYS B 9 -6.138 -11.222 -3.817 1.00 0.50 C ATOM 634 O LYS B 9 -5.936 -10.068 -4.194 1.00 0.59 O ATOM 635 CB LYS B 9 -8.467 -12.108 -4.029 1.00 0.64 C ATOM 636 CG LYS B 9 -9.555 -12.321 -5.070 1.00 1.01 C ATOM 637 CD LYS B 9 -10.731 -13.101 -4.499 1.00 1.26 C ATOM 638 CE LYS B 9 -12.024 -12.305 -4.584 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.006 -12.729 -3.547 1.00 2.37 N ATOM 0 H LYS B 9 -7.170 -14.194 -4.163 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.081 -11.812 -5.641 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.560 -12.872 -3.257 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.623 -11.144 -3.544 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.902 -11.355 -5.437 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.142 -12.857 -5.924 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -10.844 -14.039 -5.042 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.528 -13.357 -3.459 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.806 -11.244 -4.465 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.464 -12.431 -5.573 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.874 -12.163 -3.638 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.234 -13.735 -3.676 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -12.597 -12.585 -2.602 1.00 2.37 H new ATOM 653 N ILE B 10 -5.583 -11.729 -2.720 1.00 0.41 N ATOM 654 CA ILE B 10 -4.691 -10.930 -1.892 1.00 0.38 C ATOM 655 C ILE B 10 -3.361 -10.696 -2.587 1.00 0.36 C ATOM 656 O ILE B 10 -2.841 -9.582 -2.579 1.00 0.37 O ATOM 657 CB ILE B 10 -4.425 -11.569 -0.518 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.025 -13.039 -0.656 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.644 -11.427 0.380 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.547 -13.655 0.641 1.00 1.11 C ATOM 0 H ILE B 10 -5.734 -12.681 -2.387 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.202 -9.980 -1.736 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.590 -11.040 -0.058 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.878 -13.607 -1.027 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.236 -13.125 -1.403 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.438 -11.884 1.348 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.872 -10.370 0.519 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.497 -11.924 -0.083 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.280 -14.698 0.472 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.674 -13.111 1.002 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.342 -13.600 1.384 1.00 1.11 H new ATOM 672 N ASP B 11 -2.813 -11.744 -3.200 1.00 0.39 N ATOM 673 CA ASP B 11 -1.542 -11.629 -3.908 1.00 0.47 C ATOM 674 C ASP B 11 -1.572 -10.414 -4.826 1.00 0.48 C ATOM 675 O ASP B 11 -0.568 -9.721 -5.006 1.00 0.52 O ATOM 676 CB ASP B 11 -1.264 -12.896 -4.718 1.00 0.58 C ATOM 677 CG ASP B 11 0.213 -13.092 -4.996 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.973 -13.318 -4.031 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.611 -13.022 -6.178 1.00 1.45 O ATOM 0 H ASP B 11 -3.227 -12.676 -3.220 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.742 -11.505 -3.178 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.647 -13.761 -4.177 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.805 -12.846 -5.663 1.00 0.58 H new ATOM 684 N ASP B 12 -2.749 -10.150 -5.379 1.00 0.48 N ATOM 685 CA ASP B 12 -2.936 -9.006 -6.258 1.00 0.53 C ATOM 686 C ASP B 12 -2.797 -7.721 -5.457 1.00 0.49 C ATOM 687 O ASP B 12 -2.083 -6.798 -5.851 1.00 0.54 O ATOM 688 CB ASP B 12 -4.309 -9.064 -6.930 1.00 0.60 C ATOM 689 CG ASP B 12 -4.331 -10.002 -8.121 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.323 -10.048 -8.858 1.00 1.44 O ATOM 691 OD2 ASP B 12 -5.354 -10.691 -8.315 1.00 1.32 O ATOM 0 H ASP B 12 -3.587 -10.713 -5.234 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.173 -9.029 -7.036 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.053 -9.388 -6.202 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.594 -8.063 -7.254 1.00 0.60 H new ATOM 696 N ILE B 13 -3.474 -7.678 -4.314 1.00 0.43 N ATOM 697 CA ILE B 13 -3.417 -6.519 -3.439 1.00 0.44 C ATOM 698 C ILE B 13 -1.987 -6.275 -2.976 1.00 0.42 C ATOM 699 O ILE B 13 -1.491 -5.156 -3.040 1.00 0.45 O ATOM 700 CB ILE B 13 -4.327 -6.695 -2.206 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.743 -7.084 -2.639 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.352 -5.417 -1.378 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.703 -7.255 -1.481 1.00 0.50 C ATOM 0 H ILE B 13 -4.068 -8.434 -3.974 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.771 -5.661 -4.011 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.924 -7.497 -1.588 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.131 -6.320 -3.313 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.699 -8.015 -3.204 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.998 -5.557 -0.512 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.342 -5.181 -1.043 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.733 -4.597 -1.986 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.687 -7.530 -1.861 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.338 -8.040 -0.818 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.777 -6.318 -0.928 1.00 0.50 H new ATOM 715 N ASP B 14 -1.326 -7.336 -2.517 1.00 0.40 N ATOM 716 CA ASP B 14 0.055 -7.240 -2.048 1.00 0.43 C ATOM 717 C ASP B 14 0.923 -6.491 -3.053 1.00 0.46 C ATOM 718 O ASP B 14 1.862 -5.790 -2.677 1.00 0.48 O ATOM 719 CB ASP B 14 0.629 -8.637 -1.806 1.00 0.44 C ATOM 720 CG ASP B 14 1.591 -8.673 -0.635 1.00 0.51 C ATOM 721 OD1 ASP B 14 2.698 -8.109 -0.759 1.00 1.32 O ATOM 722 OD2 ASP B 14 1.236 -9.262 0.408 1.00 1.13 O ATOM 0 H ASP B 14 -1.725 -8.273 -2.460 1.00 0.40 H new ATOM 0 HA ASP B 14 0.055 -6.684 -1.111 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.188 -9.335 -1.623 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.143 -8.976 -2.705 1.00 0.44 H new ATOM 727 N HIS B 15 0.598 -6.637 -4.334 1.00 0.47 N ATOM 728 CA HIS B 15 1.343 -5.967 -5.388 1.00 0.52 C ATOM 729 C HIS B 15 0.979 -4.490 -5.438 1.00 0.53 C ATOM 730 O HIS B 15 1.786 -3.652 -5.843 1.00 0.56 O ATOM 731 CB HIS B 15 1.049 -6.619 -6.740 1.00 0.56 C ATOM 732 CG HIS B 15 2.112 -6.374 -7.766 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.127 -5.457 -7.595 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.314 -6.934 -8.982 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.907 -5.462 -8.661 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.436 -6.350 -9.517 1.00 1.19 N ATOM 0 H HIS B 15 -0.176 -7.213 -4.664 1.00 0.47 H new ATOM 0 HA HIS B 15 2.407 -6.061 -5.171 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.933 -7.694 -6.598 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.098 -6.242 -7.117 1.00 0.56 H new ATOM 0 HD1 HIS B 15 3.256 -4.867 -6.773 1.00 0.92 H new ATOM 0 HD2 HIS B 15 1.706 -7.697 -9.445 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.781 -4.845 -8.807 1.00 1.12 H new ATOM 745 N GLU B 16 -0.243 -4.179 -5.023 1.00 0.52 N ATOM 746 CA GLU B 16 -0.721 -2.804 -5.019 1.00 0.56 C ATOM 747 C GLU B 16 -0.301 -2.086 -3.741 1.00 0.57 C ATOM 748 O GLU B 16 -0.004 -0.893 -3.756 1.00 0.64 O ATOM 749 CB GLU B 16 -2.244 -2.772 -5.160 1.00 0.58 C ATOM 750 CG GLU B 16 -2.778 -3.743 -6.201 1.00 0.59 C ATOM 751 CD GLU B 16 -2.737 -3.172 -7.606 1.00 1.29 C ATOM 752 OE1 GLU B 16 -3.288 -2.072 -7.816 1.00 2.03 O ATOM 753 OE2 GLU B 16 -2.153 -3.827 -8.495 1.00 1.99 O ATOM 0 H GLU B 16 -0.921 -4.862 -4.685 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.274 -2.287 -5.868 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.695 -3.002 -4.195 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.555 -1.761 -5.424 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.193 -4.662 -6.169 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.805 -4.010 -5.951 1.00 0.59 H new ATOM 760 N ILE B 17 -0.276 -2.827 -2.639 1.00 0.53 N ATOM 761 CA ILE B 17 0.108 -2.272 -1.347 1.00 0.57 C ATOM 762 C ILE B 17 1.554 -1.790 -1.378 1.00 0.57 C ATOM 763 O ILE B 17 1.907 -0.798 -0.739 1.00 0.61 O ATOM 764 CB ILE B 17 -0.047 -3.314 -0.221 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.432 -3.962 -0.280 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.180 -2.666 1.137 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.470 -5.364 0.286 1.00 1.06 C ATOM 0 H ILE B 17 -0.518 -3.818 -2.615 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.556 -1.431 -1.147 1.00 0.57 H new ATOM 0 HB ILE B 17 0.704 -4.091 -0.363 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.139 -3.339 0.268 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.767 -3.989 -1.317 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.067 -3.415 1.921 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.186 -2.248 1.177 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.550 -1.871 1.287 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.483 -5.759 0.211 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.789 -6.002 -0.277 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.166 -5.342 1.332 1.00 1.06 H new ATOM 779 N ALA B 18 2.385 -2.505 -2.130 1.00 0.53 N ATOM 780 CA ALA B 18 3.795 -2.163 -2.255 1.00 0.55 C ATOM 781 C ALA B 18 3.999 -1.018 -3.240 1.00 0.55 C ATOM 782 O ALA B 18 4.858 -0.159 -3.039 1.00 0.57 O ATOM 783 CB ALA B 18 4.592 -3.385 -2.690 1.00 0.58 C ATOM 0 H ALA B 18 2.103 -3.328 -2.663 1.00 0.53 H new ATOM 0 HA ALA B 18 4.153 -1.833 -1.280 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.645 -3.119 -2.781 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.480 -4.176 -1.948 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.222 -3.737 -3.653 1.00 0.58 H new ATOM 789 N ASP B 19 3.204 -1.010 -4.306 1.00 0.55 N ATOM 790 CA ASP B 19 3.297 0.031 -5.324 1.00 0.57 C ATOM 791 C ASP B 19 3.181 1.420 -4.701 1.00 0.55 C ATOM 792 O ASP B 19 3.910 2.340 -5.074 1.00 0.57 O ATOM 793 CB ASP B 19 2.205 -0.159 -6.379 1.00 0.61 C ATOM 794 CG ASP B 19 2.661 -1.028 -7.534 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.654 -0.659 -8.198 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.027 -2.077 -7.775 1.00 1.57 O ATOM 0 H ASP B 19 2.488 -1.713 -4.487 1.00 0.55 H new ATOM 0 HA ASP B 19 4.274 -0.052 -5.801 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.328 -0.609 -5.913 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.898 0.815 -6.760 1.00 0.61 H new ATOM 801 N LEU B 20 2.263 1.563 -3.751 1.00 0.52 N ATOM 802 CA LEU B 20 2.055 2.840 -3.078 1.00 0.52 C ATOM 803 C LEU B 20 3.222 3.169 -2.154 1.00 0.50 C ATOM 804 O LEU B 20 3.843 4.224 -2.277 1.00 0.50 O ATOM 805 CB LEU B 20 0.750 2.817 -2.280 1.00 0.57 C ATOM 806 CG LEU B 20 -0.449 2.203 -3.007 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.728 2.466 -2.231 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.562 2.751 -4.423 1.00 0.62 C ATOM 0 H LEU B 20 1.652 0.812 -3.430 1.00 0.52 H new ATOM 0 HA LEU B 20 1.992 3.614 -3.843 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.917 2.262 -1.357 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.498 3.839 -1.997 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.296 1.126 -3.071 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.572 2.024 -2.760 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.649 2.023 -1.238 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.882 3.541 -2.137 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.421 2.300 -4.920 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.691 3.833 -4.385 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.345 2.513 -4.979 1.00 0.62 H new ATOM 820 N GLN B 21 3.513 2.261 -1.226 1.00 0.51 N ATOM 821 CA GLN B 21 4.606 2.459 -0.278 1.00 0.52 C ATOM 822 C GLN B 21 5.890 2.863 -0.996 1.00 0.51 C ATOM 823 O GLN B 21 6.640 3.713 -0.518 1.00 0.51 O ATOM 824 CB GLN B 21 4.841 1.183 0.535 1.00 0.56 C ATOM 825 CG GLN B 21 5.170 1.445 1.996 1.00 0.88 C ATOM 826 CD GLN B 21 6.356 0.636 2.481 1.00 1.31 C ATOM 827 OE1 GLN B 21 6.520 -0.528 2.116 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.191 1.251 3.311 1.00 1.93 N ATOM 0 H GLN B 21 3.008 1.382 -1.110 1.00 0.51 H new ATOM 0 HA GLN B 21 4.323 3.267 0.397 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.951 0.557 0.478 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.657 0.619 0.083 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.378 2.506 2.133 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.300 1.210 2.608 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.016 2.217 3.587 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.007 0.757 3.672 1.00 1.93 H new ATOM 837 N ALA B 22 6.131 2.252 -2.150 1.00 0.52 N ATOM 838 CA ALA B 22 7.319 2.551 -2.938 1.00 0.55 C ATOM 839 C ALA B 22 7.242 3.957 -3.522 1.00 0.54 C ATOM 840 O ALA B 22 8.263 4.610 -3.736 1.00 0.62 O ATOM 841 CB ALA B 22 7.490 1.525 -4.048 1.00 0.60 C ATOM 0 H ALA B 22 5.519 1.547 -2.560 1.00 0.52 H new ATOM 0 HA ALA B 22 8.186 2.502 -2.280 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.382 1.762 -4.628 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.594 0.531 -3.612 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.617 1.546 -4.700 1.00 0.60 H new ATOM 847 N LYS B 23 6.021 4.419 -3.776 1.00 0.54 N ATOM 848 CA LYS B 23 5.807 5.748 -4.332 1.00 0.55 C ATOM 849 C LYS B 23 6.035 6.824 -3.275 1.00 0.49 C ATOM 850 O LYS B 23 6.497 7.922 -3.585 1.00 0.55 O ATOM 851 CB LYS B 23 4.390 5.865 -4.898 1.00 0.59 C ATOM 852 CG LYS B 23 4.258 5.343 -6.319 1.00 0.69 C ATOM 853 CD LYS B 23 2.901 4.698 -6.552 1.00 0.76 C ATOM 854 CE LYS B 23 1.853 5.730 -6.936 1.00 0.96 C ATOM 855 NZ LYS B 23 2.022 6.197 -8.339 1.00 1.43 N ATOM 0 H LYS B 23 5.165 3.891 -3.605 1.00 0.54 H new ATOM 0 HA LYS B 23 6.526 5.897 -5.137 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.704 5.316 -4.253 1.00 0.59 H new ATOM 0 HB3 LYS B 23 4.083 6.911 -4.874 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.398 6.163 -7.023 1.00 0.69 H new ATOM 0 HG3 LYS B 23 5.046 4.616 -6.515 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.983 3.950 -7.341 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.585 4.176 -5.649 1.00 0.76 H new ATOM 0 HE2 LYS B 23 0.859 5.301 -6.814 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.918 6.582 -6.259 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.175 6.723 -8.634 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.854 6.818 -8.400 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 2.155 5.377 -8.964 1.00 1.43 H new ATOM 869 N ARG B 24 5.708 6.504 -2.028 1.00 0.45 N ATOM 870 CA ARG B 24 5.879 7.447 -0.929 1.00 0.47 C ATOM 871 C ARG B 24 7.353 7.626 -0.582 1.00 0.52 C ATOM 872 O ARG B 24 7.820 8.746 -0.375 1.00 0.60 O ATOM 873 CB ARG B 24 5.109 6.978 0.304 1.00 0.55 C ATOM 874 CG ARG B 24 4.616 8.128 1.161 1.00 1.05 C ATOM 875 CD ARG B 24 4.242 7.675 2.560 1.00 1.09 C ATOM 876 NE ARG B 24 3.910 8.810 3.416 1.00 1.29 N ATOM 877 CZ ARG B 24 3.998 8.795 4.742 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.383 7.696 5.379 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.696 9.885 5.433 1.00 2.12 N ATOM 0 H ARG B 24 5.324 5.600 -1.753 1.00 0.45 H new ATOM 0 HA ARG B 24 5.482 8.409 -1.252 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.258 6.375 -0.012 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.751 6.333 0.904 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.391 8.892 1.222 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.750 8.589 0.686 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.392 6.995 2.509 1.00 1.09 H new ATOM 0 HD3 ARG B 24 5.070 7.117 2.997 1.00 1.09 H new ATOM 0 HE ARG B 24 3.590 9.669 2.968 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.614 6.855 4.851 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.448 7.693 6.397 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.398 10.731 4.947 1.00 2.12 H new ATOM 0 HH22 ARG B 24 3.762 9.878 6.451 1.00 2.12 H new ATOM 893 N THR B 25 8.082 6.517 -0.518 1.00 0.52 N ATOM 894 CA THR B 25 9.505 6.555 -0.194 1.00 0.60 C ATOM 895 C THR B 25 10.273 7.374 -1.223 1.00 0.61 C ATOM 896 O THR B 25 10.985 8.316 -0.875 1.00 0.67 O ATOM 897 CB THR B 25 10.074 5.141 -0.137 1.00 0.64 C ATOM 898 OG1 THR B 25 9.049 4.194 0.102 1.00 0.70 O ATOM 899 CG2 THR B 25 11.127 4.961 0.936 1.00 0.75 C ATOM 0 H THR B 25 7.712 5.581 -0.686 1.00 0.52 H new ATOM 0 HA THR B 25 9.616 7.026 0.783 1.00 0.60 H new ATOM 0 HB THR B 25 10.539 4.980 -1.110 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.436 3.294 0.133 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.489 3.933 0.922 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.958 5.641 0.748 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.693 5.179 1.912 1.00 0.75 H new ATOM 907 N ARG B 26 10.120 7.011 -2.494 1.00 0.61 N ATOM 908 CA ARG B 26 10.798 7.714 -3.576 1.00 0.68 C ATOM 909 C ARG B 26 10.582 9.218 -3.448 1.00 0.64 C ATOM 910 O ARG B 26 11.512 10.010 -3.612 1.00 0.71 O ATOM 911 CB ARG B 26 10.289 7.220 -4.931 1.00 0.72 C ATOM 912 CG ARG B 26 8.790 7.390 -5.118 1.00 0.67 C ATOM 913 CD ARG B 26 8.341 6.920 -6.492 1.00 1.10 C ATOM 914 NE ARG B 26 8.476 5.472 -6.648 1.00 1.56 N ATOM 915 CZ ARG B 26 9.585 4.868 -7.072 1.00 2.14 C ATOM 916 NH1 ARG B 26 10.663 5.579 -7.385 1.00 2.60 N ATOM 917 NH2 ARG B 26 9.617 3.548 -7.184 1.00 2.89 N ATOM 0 H ARG B 26 9.533 6.235 -2.798 1.00 0.61 H new ATOM 0 HA ARG B 26 11.866 7.508 -3.508 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.809 7.759 -5.723 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.543 6.166 -5.043 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.261 6.827 -4.349 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.523 8.438 -4.986 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.301 7.206 -6.651 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.931 7.424 -7.258 1.00 1.10 H new ATOM 0 HE ARG B 26 7.671 4.889 -6.418 1.00 1.56 H new ATOM 0 HH11 ARG B 26 10.646 6.595 -7.301 1.00 2.60 H new ATOM 0 HH12 ARG B 26 11.508 5.108 -7.709 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.793 2.996 -6.946 1.00 2.89 H new ATOM 0 HH22 ARG B 26 10.465 3.084 -7.509 1.00 2.89 H new ATOM 931 N LEU B 27 9.350 9.600 -3.134 1.00 0.57 N ATOM 932 CA LEU B 27 9.012 11.004 -2.963 1.00 0.55 C ATOM 933 C LEU B 27 9.789 11.585 -1.787 1.00 0.56 C ATOM 934 O LEU B 27 10.251 12.725 -1.836 1.00 0.61 O ATOM 935 CB LEU B 27 7.507 11.170 -2.737 1.00 0.51 C ATOM 936 CG LEU B 27 6.704 11.559 -3.980 1.00 0.60 C ATOM 937 CD1 LEU B 27 7.033 12.981 -4.405 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.976 10.585 -5.118 1.00 1.34 C ATOM 0 H LEU B 27 8.571 8.957 -2.993 1.00 0.57 H new ATOM 0 HA LEU B 27 9.285 11.543 -3.870 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.109 10.235 -2.344 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.352 11.929 -1.971 1.00 0.51 H new ATOM 0 HG LEU B 27 5.644 11.511 -3.732 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.452 13.240 -5.290 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.787 13.669 -3.596 1.00 1.38 H new ATOM 0 HD13 LEU B 27 8.096 13.056 -4.634 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.396 10.877 -5.994 1.00 1.34 H new ATOM 0 HD22 LEU B 27 8.038 10.600 -5.364 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.689 9.579 -4.812 1.00 1.34 H new ATOM 950 N VAL B 28 9.943 10.786 -0.736 1.00 0.57 N ATOM 951 CA VAL B 28 10.678 11.221 0.444 1.00 0.63 C ATOM 952 C VAL B 28 12.136 11.470 0.096 1.00 0.73 C ATOM 953 O VAL B 28 12.726 12.465 0.514 1.00 0.79 O ATOM 954 CB VAL B 28 10.605 10.181 1.574 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.229 10.731 2.847 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.164 9.750 1.816 1.00 0.63 C ATOM 0 H VAL B 28 9.570 9.838 -0.678 1.00 0.57 H new ATOM 0 HA VAL B 28 10.214 12.145 0.790 1.00 0.63 H new ATOM 0 HB VAL B 28 11.173 9.302 1.270 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.168 9.981 3.636 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.274 10.979 2.662 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.693 11.628 3.157 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.134 9.014 2.619 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.567 10.618 2.097 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.758 9.310 0.905 1.00 0.63 H new ATOM 966 N GLN B 29 12.709 10.561 -0.689 1.00 0.80 N ATOM 967 CA GLN B 29 14.097 10.687 -1.113 1.00 0.92 C ATOM 968 C GLN B 29 14.327 12.055 -1.741 1.00 0.94 C ATOM 969 O GLN B 29 15.405 12.635 -1.623 1.00 1.02 O ATOM 970 CB GLN B 29 14.455 9.579 -2.107 1.00 1.05 C ATOM 971 CG GLN B 29 15.440 8.561 -1.554 1.00 1.34 C ATOM 972 CD GLN B 29 14.894 7.814 -0.354 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.733 7.407 -0.337 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.733 7.629 0.659 1.00 1.99 N ATOM 0 H GLN B 29 12.233 9.731 -1.043 1.00 0.80 H new ATOM 0 HA GLN B 29 14.741 10.587 -0.239 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.543 9.064 -2.408 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.877 10.030 -3.005 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.696 7.847 -2.336 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.362 9.069 -1.272 1.00 1.34 H new ATOM 0 HE21 GLN B 29 16.688 7.984 0.602 1.00 1.99 H new ATOM 0 HE22 GLN B 29 15.423 7.132 1.494 1.00 1.99 H new ATOM 983 N GLN B 30 13.292 12.569 -2.400 1.00 0.93 N ATOM 984 CA GLN B 30 13.366 13.875 -3.036 1.00 1.05 C ATOM 985 C GLN B 30 13.390 14.977 -1.982 1.00 1.03 C ATOM 986 O GLN B 30 14.011 16.021 -2.178 1.00 1.16 O ATOM 987 CB GLN B 30 12.182 14.080 -3.983 1.00 1.14 C ATOM 988 CG GLN B 30 12.315 13.325 -5.295 1.00 1.56 C ATOM 989 CD GLN B 30 12.075 14.206 -6.505 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.393 15.228 -6.417 1.00 2.32 O ATOM 991 NE2 GLN B 30 12.636 13.816 -7.643 1.00 2.39 N ATOM 0 H GLN B 30 12.393 12.099 -2.506 1.00 0.93 H new ATOM 0 HA GLN B 30 14.288 13.922 -3.616 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.267 13.763 -3.482 1.00 1.14 H new ATOM 0 HB3 GLN B 30 12.077 15.144 -4.195 1.00 1.14 H new ATOM 0 HG2 GLN B 30 13.312 12.890 -5.360 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.605 12.498 -5.307 1.00 1.56 H new ATOM 0 HE21 GLN B 30 13.193 12.962 -7.671 1.00 2.39 H new ATOM 0 HE22 GLN B 30 12.510 14.370 -8.490 1.00 2.39 H new ATOM 1000 N HIS B 31 12.718 14.735 -0.857 1.00 0.92 N ATOM 1001 CA HIS B 31 12.681 15.714 0.227 1.00 1.01 C ATOM 1002 C HIS B 31 12.939 15.048 1.579 1.00 1.11 C ATOM 1003 O HIS B 31 12.031 14.906 2.397 1.00 1.33 O ATOM 1004 CB HIS B 31 11.342 16.457 0.248 1.00 1.26 C ATOM 1005 CG HIS B 31 10.173 15.590 0.596 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.704 14.601 -0.235 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.375 15.571 1.689 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.666 14.014 0.327 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.446 14.580 1.498 1.00 3.18 N ATOM 0 H HIS B 31 12.197 13.878 -0.674 1.00 0.92 H new ATOM 0 HA HIS B 31 13.475 16.438 0.045 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.402 17.274 0.967 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.171 16.905 -0.731 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.098 14.359 -1.144 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.455 16.216 2.551 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.092 13.205 -0.100 1.00 2.71 H new