USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0661 X(o=-0.066,f=-0.37) USER MOD Single : A 21 GLN : amide:sc= -0.202 K(o=-0.2,f=-2.3!) USER MOD Single : A 23 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0275) USER MOD Single : A 25 THR OG1 : rot 81:sc= 0.449 USER MOD Single : B 8 GLN : amide:sc= -0.289 K(o=-0.29,f=-1.4!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HE2:sc= 0.536 K(o=0.54,f=-3.2!) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 137:sc= 0.814 (180deg=-0.147) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.431 USER MOD Single : B 29 GLN : amide:sc= -0.245 K(o=-0.25,f=-0.83) USER MOD Single : B 30 GLN : amide:sc= -0.0154 X(o=-0.015,f=-0.51) USER MOD Single : B 31 HIS : no HE2:sc= -2.3 K(o=-2.3,f=-9.2!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.983 16.635 0.738 1.00 0.66 N ATOM 72 CA GLU A 7 5.532 15.951 1.945 1.00 0.63 C ATOM 73 C GLU A 7 4.016 15.796 1.949 1.00 0.59 C ATOM 74 O GLU A 7 3.477 14.875 2.561 1.00 0.56 O ATOM 75 CB GLU A 7 5.982 16.720 3.189 1.00 0.76 C ATOM 76 CG GLU A 7 5.660 16.008 4.494 1.00 0.78 C ATOM 77 CD GLU A 7 6.168 16.761 5.708 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.372 17.094 5.739 1.00 2.15 O ATOM 79 OE2 GLU A 7 5.364 17.015 6.629 1.00 1.96 O ATOM 0 HA GLU A 7 5.979 14.957 1.958 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.057 16.889 3.132 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.505 17.700 3.192 1.00 0.76 H new ATOM 0 HG2 GLU A 7 4.581 15.878 4.576 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.101 15.011 4.478 1.00 0.78 H new ATOM 86 N GLN A 8 3.331 16.700 1.256 1.00 0.64 N ATOM 87 CA GLN A 8 1.877 16.654 1.176 1.00 0.64 C ATOM 88 C GLN A 8 1.435 15.579 0.192 1.00 0.58 C ATOM 89 O GLN A 8 0.461 14.863 0.429 1.00 0.60 O ATOM 90 CB GLN A 8 1.327 18.016 0.747 1.00 0.74 C ATOM 91 CG GLN A 8 -0.152 18.195 1.046 1.00 1.08 C ATOM 92 CD GLN A 8 -0.662 19.570 0.660 1.00 1.55 C ATOM 93 OE1 GLN A 8 -1.034 20.370 1.518 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.680 19.852 -0.637 1.00 2.21 N ATOM 0 H GLN A 8 3.759 17.471 0.743 1.00 0.64 H new ATOM 0 HA GLN A 8 1.483 16.410 2.162 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.889 18.801 1.252 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.491 18.144 -0.323 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.722 17.436 0.510 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.326 18.032 2.110 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -0.362 19.159 -1.314 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.012 20.762 -0.956 1.00 2.21 H new ATOM 103 N LYS A 9 2.165 15.470 -0.913 1.00 0.56 N ATOM 104 CA LYS A 9 1.859 14.481 -1.937 1.00 0.54 C ATOM 105 C LYS A 9 1.989 13.068 -1.381 1.00 0.47 C ATOM 106 O LYS A 9 1.201 12.184 -1.716 1.00 0.52 O ATOM 107 CB LYS A 9 2.788 14.657 -3.140 1.00 0.59 C ATOM 108 CG LYS A 9 2.107 14.408 -4.476 1.00 0.86 C ATOM 109 CD LYS A 9 3.111 14.028 -5.552 1.00 1.16 C ATOM 110 CE LYS A 9 3.909 15.235 -6.021 1.00 1.65 C ATOM 111 NZ LYS A 9 4.167 15.195 -7.486 1.00 2.42 N ATOM 0 H LYS A 9 2.974 16.056 -1.121 1.00 0.56 H new ATOM 0 HA LYS A 9 0.829 14.633 -2.259 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.193 15.669 -3.131 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.632 13.975 -3.039 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.370 13.612 -4.367 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.566 15.303 -4.782 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.791 13.269 -5.165 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.588 13.585 -6.399 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.367 16.147 -5.773 1.00 1.65 H new ATOM 0 HE3 LYS A 9 4.858 15.273 -5.486 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 4.713 16.035 -7.765 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 4.707 14.337 -7.720 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 3.262 15.185 -7.998 1.00 2.42 H new ATOM 125 N ILE A 10 2.986 12.862 -0.526 1.00 0.42 N ATOM 126 CA ILE A 10 3.208 11.553 0.072 1.00 0.38 C ATOM 127 C ILE A 10 2.121 11.218 1.083 1.00 0.38 C ATOM 128 O ILE A 10 1.620 10.096 1.114 1.00 0.38 O ATOM 129 CB ILE A 10 4.575 11.450 0.768 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.806 12.632 1.711 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.690 11.357 -0.260 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.013 12.458 2.607 1.00 0.95 C ATOM 0 H ILE A 10 3.648 13.581 -0.234 1.00 0.42 H new ATOM 0 HA ILE A 10 3.182 10.840 -0.752 1.00 0.38 H new ATOM 0 HB ILE A 10 4.580 10.540 1.368 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.929 13.540 1.120 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.920 12.772 2.330 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.650 11.285 0.250 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.541 10.473 -0.879 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.680 12.247 -0.889 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.118 13.332 3.250 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.884 11.568 3.223 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.908 12.348 1.995 1.00 0.95 H new ATOM 144 N ASP A 11 1.753 12.196 1.909 1.00 0.41 N ATOM 145 CA ASP A 11 0.714 11.988 2.913 1.00 0.46 C ATOM 146 C ASP A 11 -0.521 11.381 2.263 1.00 0.46 C ATOM 147 O ASP A 11 -1.218 10.554 2.859 1.00 0.50 O ATOM 148 CB ASP A 11 0.355 13.312 3.592 1.00 0.54 C ATOM 149 CG ASP A 11 -0.139 13.117 5.012 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.478 12.321 5.751 1.00 1.32 O ATOM 151 OD2 ASP A 11 -1.141 13.762 5.386 1.00 1.48 O ATOM 0 H ASP A 11 2.156 13.133 1.903 1.00 0.41 H new ATOM 0 HA ASP A 11 1.091 11.301 3.671 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.230 13.962 3.600 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.414 13.820 3.009 1.00 0.54 H new ATOM 156 N ASP A 12 -0.766 11.780 1.023 1.00 0.46 N ATOM 157 CA ASP A 12 -1.898 11.263 0.270 1.00 0.51 C ATOM 158 C ASP A 12 -1.677 9.790 -0.021 1.00 0.48 C ATOM 159 O ASP A 12 -2.565 8.957 0.173 1.00 0.52 O ATOM 160 CB ASP A 12 -2.075 12.039 -1.036 1.00 0.56 C ATOM 161 CG ASP A 12 -3.054 13.189 -0.899 1.00 0.70 C ATOM 162 OD1 ASP A 12 -2.903 13.987 0.050 1.00 1.41 O ATOM 163 OD2 ASP A 12 -3.972 13.292 -1.740 1.00 1.28 O ATOM 0 H ASP A 12 -0.197 12.459 0.518 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.805 11.384 0.862 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.108 12.425 -1.359 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.423 11.360 -1.814 1.00 0.56 H new ATOM 168 N ILE A 13 -0.467 9.473 -0.465 1.00 0.43 N ATOM 169 CA ILE A 13 -0.102 8.100 -0.761 1.00 0.44 C ATOM 170 C ILE A 13 -0.212 7.246 0.493 1.00 0.44 C ATOM 171 O ILE A 13 -0.775 6.158 0.462 1.00 0.47 O ATOM 172 CB ILE A 13 1.332 8.005 -1.316 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.513 8.973 -2.486 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.645 6.579 -1.746 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.894 8.927 -3.101 1.00 0.47 C ATOM 0 H ILE A 13 0.277 10.152 -0.627 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.792 7.733 -1.521 1.00 0.44 H new ATOM 0 HB ILE A 13 2.029 8.284 -0.526 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.774 8.744 -3.254 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.311 9.987 -2.142 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.662 6.531 -2.135 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.553 5.912 -0.889 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.945 6.271 -2.522 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.950 9.639 -3.924 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.637 9.186 -2.347 1.00 0.47 H new ATOM 0 HD13 ILE A 13 3.092 7.923 -3.476 1.00 0.47 H new ATOM 187 N ASP A 14 0.322 7.755 1.602 1.00 0.43 N ATOM 188 CA ASP A 14 0.277 7.041 2.876 1.00 0.47 C ATOM 189 C ASP A 14 -1.130 6.537 3.169 1.00 0.51 C ATOM 190 O ASP A 14 -1.310 5.474 3.766 1.00 0.55 O ATOM 191 CB ASP A 14 0.749 7.953 4.011 1.00 0.49 C ATOM 192 CG ASP A 14 1.345 7.175 5.169 1.00 0.61 C ATOM 193 OD1 ASP A 14 1.181 5.937 5.201 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.976 7.805 6.044 1.00 1.29 O ATOM 0 H ASP A 14 0.791 8.660 1.644 1.00 0.43 H new ATOM 0 HA ASP A 14 0.944 6.182 2.805 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.491 8.652 3.626 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.092 8.546 4.370 1.00 0.49 H new ATOM 199 N HIS A 15 -2.128 7.301 2.739 1.00 0.51 N ATOM 200 CA HIS A 15 -3.518 6.924 2.948 1.00 0.56 C ATOM 201 C HIS A 15 -3.911 5.803 1.997 1.00 0.57 C ATOM 202 O HIS A 15 -4.786 4.991 2.300 1.00 0.62 O ATOM 203 CB HIS A 15 -4.433 8.131 2.738 1.00 0.59 C ATOM 204 CG HIS A 15 -5.811 7.940 3.289 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.100 7.050 4.302 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.986 8.530 2.962 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.392 7.101 4.574 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.951 7.990 3.776 1.00 1.11 N ATOM 0 H HIS A 15 -1.999 8.184 2.244 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.629 6.571 3.973 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.981 9.005 3.207 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.503 8.342 1.671 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -7.136 9.284 2.203 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.904 6.514 5.323 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.941 8.237 3.765 1.00 1.11 H new ATOM 217 N GLU A 16 -3.257 5.766 0.840 1.00 0.54 N ATOM 218 CA GLU A 16 -3.538 4.747 -0.160 1.00 0.57 C ATOM 219 C GLU A 16 -2.753 3.471 0.127 1.00 0.57 C ATOM 220 O GLU A 16 -3.234 2.367 -0.122 1.00 0.63 O ATOM 221 CB GLU A 16 -3.197 5.267 -1.557 1.00 0.56 C ATOM 222 CG GLU A 16 -3.645 6.700 -1.800 1.00 0.57 C ATOM 223 CD GLU A 16 -5.114 6.798 -2.160 1.00 1.30 C ATOM 224 OE1 GLU A 16 -5.909 5.988 -1.639 1.00 1.99 O ATOM 225 OE2 GLU A 16 -5.470 7.685 -2.964 1.00 2.07 O ATOM 0 H GLU A 16 -2.530 6.430 0.574 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.602 4.514 -0.116 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.119 5.202 -1.707 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.662 4.619 -2.300 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.453 7.293 -0.906 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.048 7.132 -2.603 1.00 0.57 H new ATOM 232 N ILE A 17 -1.545 3.633 0.655 1.00 0.54 N ATOM 233 CA ILE A 17 -0.687 2.502 0.980 1.00 0.57 C ATOM 234 C ILE A 17 -1.313 1.648 2.077 1.00 0.59 C ATOM 235 O ILE A 17 -1.131 0.431 2.113 1.00 0.62 O ATOM 236 CB ILE A 17 0.706 2.969 1.444 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.282 3.984 0.457 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.644 1.781 1.594 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.244 4.963 1.091 1.00 0.94 C ATOM 0 H ILE A 17 -1.137 4.543 0.868 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.578 1.910 0.071 1.00 0.57 H new ATOM 0 HB ILE A 17 0.604 3.451 2.416 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.794 3.450 -0.343 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.463 4.537 -0.002 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.623 2.130 1.922 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.239 1.089 2.332 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.743 1.272 0.635 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.613 5.653 0.332 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.731 5.523 1.872 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.083 4.419 1.526 1.00 0.94 H new ATOM 251 N ALA A 18 -2.049 2.301 2.970 1.00 0.58 N ATOM 252 CA ALA A 18 -2.706 1.613 4.074 1.00 0.61 C ATOM 253 C ALA A 18 -4.006 0.958 3.619 1.00 0.62 C ATOM 254 O ALA A 18 -4.354 -0.132 4.073 1.00 0.66 O ATOM 255 CB ALA A 18 -2.973 2.587 5.213 1.00 0.65 C ATOM 0 H ALA A 18 -2.205 3.309 2.950 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.041 0.826 4.429 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.464 2.063 6.033 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.029 3.005 5.563 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.617 3.392 4.860 1.00 0.65 H new ATOM 261 N ASP A 19 -4.720 1.630 2.721 1.00 0.61 N ATOM 262 CA ASP A 19 -5.984 1.111 2.206 1.00 0.64 C ATOM 263 C ASP A 19 -5.806 -0.294 1.636 1.00 0.61 C ATOM 264 O ASP A 19 -6.623 -1.182 1.881 1.00 0.66 O ATOM 265 CB ASP A 19 -6.539 2.044 1.128 1.00 0.66 C ATOM 266 CG ASP A 19 -7.478 3.090 1.697 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.251 3.530 2.843 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.441 3.468 0.995 1.00 1.64 O ATOM 0 H ASP A 19 -4.446 2.534 2.335 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.691 1.060 3.034 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.712 2.540 0.620 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.067 1.455 0.378 1.00 0.66 H new ATOM 273 N LEU A 20 -4.732 -0.488 0.878 1.00 0.56 N ATOM 274 CA LEU A 20 -4.448 -1.785 0.275 1.00 0.54 C ATOM 275 C LEU A 20 -4.043 -2.802 1.336 1.00 0.52 C ATOM 276 O LEU A 20 -4.595 -3.900 1.401 1.00 0.50 O ATOM 277 CB LEU A 20 -3.340 -1.656 -0.772 1.00 0.58 C ATOM 278 CG LEU A 20 -3.452 -0.439 -1.694 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.447 -0.541 -2.828 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.864 -0.305 -2.244 1.00 0.62 C ATOM 0 H LEU A 20 -4.045 0.235 0.667 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.358 -2.136 -0.212 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.380 -1.615 -0.258 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.335 -2.557 -1.385 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.229 0.454 -1.110 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.539 0.331 -3.475 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.438 -0.584 -2.417 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.642 -1.444 -3.407 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -4.919 0.567 -2.896 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.120 -1.200 -2.812 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.566 -0.186 -1.419 1.00 0.62 H new ATOM 292 N GLN A 21 -3.071 -2.430 2.165 1.00 0.54 N ATOM 293 CA GLN A 21 -2.586 -3.311 3.225 1.00 0.55 C ATOM 294 C GLN A 21 -3.740 -3.846 4.069 1.00 0.53 C ATOM 295 O GLN A 21 -3.692 -4.973 4.558 1.00 0.53 O ATOM 296 CB GLN A 21 -1.587 -2.568 4.114 1.00 0.60 C ATOM 297 CG GLN A 21 -0.370 -3.398 4.487 1.00 0.87 C ATOM 298 CD GLN A 21 -0.467 -3.981 5.883 1.00 1.25 C ATOM 299 OE1 GLN A 21 -1.456 -3.777 6.585 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.565 -4.711 6.291 1.00 1.74 N ATOM 0 H GLN A 21 -2.603 -1.524 2.124 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.087 -4.159 2.756 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.257 -1.665 3.600 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.092 -2.249 5.026 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.252 -4.208 3.767 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.523 -2.777 4.418 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.365 -4.854 5.674 1.00 1.74 H new ATOM 0 HE22 GLN A 21 0.558 -5.129 7.221 1.00 1.74 H new ATOM 309 N ALA A 22 -4.775 -3.029 4.233 1.00 0.55 N ATOM 310 CA ALA A 22 -5.940 -3.422 5.017 1.00 0.57 C ATOM 311 C ALA A 22 -6.807 -4.414 4.251 1.00 0.55 C ATOM 312 O ALA A 22 -7.459 -5.273 4.845 1.00 0.65 O ATOM 313 CB ALA A 22 -6.753 -2.196 5.404 1.00 0.65 C ATOM 0 H ALA A 22 -4.831 -2.092 3.834 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.588 -3.912 5.925 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.620 -2.504 5.989 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.135 -1.522 5.998 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.087 -1.682 4.503 1.00 0.65 H new ATOM 319 N LYS A 23 -6.811 -4.291 2.928 1.00 0.53 N ATOM 320 CA LYS A 23 -7.599 -5.177 2.078 1.00 0.55 C ATOM 321 C LYS A 23 -6.959 -6.558 1.982 1.00 0.50 C ATOM 322 O LYS A 23 -7.652 -7.566 1.844 1.00 0.57 O ATOM 323 CB LYS A 23 -7.748 -4.574 0.680 1.00 0.61 C ATOM 324 CG LYS A 23 -8.808 -3.488 0.595 1.00 0.70 C ATOM 325 CD LYS A 23 -8.436 -2.425 -0.426 1.00 0.79 C ATOM 326 CE LYS A 23 -8.425 -2.987 -1.837 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.801 -3.252 -2.341 1.00 1.53 N ATOM 0 H LYS A 23 -6.277 -3.586 2.420 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.585 -5.287 2.529 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.789 -4.159 0.368 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.996 -5.368 -0.024 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.766 -3.933 0.326 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.936 -3.025 1.574 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.145 -1.599 -0.368 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.453 -2.018 -0.188 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -7.923 -2.285 -2.503 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -7.848 -3.911 -1.855 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.757 -3.521 -3.345 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.228 -4.026 -1.793 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -10.380 -2.394 -2.238 1.00 1.53 H new ATOM 341 N ARG A 24 -5.632 -6.597 2.051 1.00 0.46 N ATOM 342 CA ARG A 24 -4.899 -7.856 1.967 1.00 0.50 C ATOM 343 C ARG A 24 -5.066 -8.676 3.244 1.00 0.52 C ATOM 344 O ARG A 24 -5.292 -9.885 3.190 1.00 0.60 O ATOM 345 CB ARG A 24 -3.415 -7.585 1.709 1.00 0.61 C ATOM 346 CG ARG A 24 -2.569 -8.848 1.639 1.00 1.15 C ATOM 347 CD ARG A 24 -1.766 -8.912 0.351 1.00 1.41 C ATOM 348 NE ARG A 24 -1.418 -10.286 -0.009 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.530 -11.023 0.652 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.103 -10.525 1.707 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.274 -12.263 0.257 1.00 2.74 N ATOM 0 H ARG A 24 -5.043 -5.772 2.165 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.309 -8.431 1.137 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.312 -7.036 0.773 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.029 -6.942 2.500 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -1.892 -8.881 2.493 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.214 -9.723 1.710 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.340 -8.460 -0.457 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.855 -8.324 0.462 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.884 -10.704 -0.815 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.091 -9.572 2.015 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.783 -11.095 2.210 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.758 -12.650 -0.553 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.407 -12.829 0.763 1.00 2.74 H new ATOM 365 N THR A 25 -4.947 -8.014 4.390 1.00 0.53 N ATOM 366 CA THR A 25 -5.079 -8.686 5.679 1.00 0.60 C ATOM 367 C THR A 25 -6.493 -9.214 5.885 1.00 0.59 C ATOM 368 O THR A 25 -6.691 -10.407 6.117 1.00 0.67 O ATOM 369 CB THR A 25 -4.719 -7.732 6.815 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.897 -6.677 6.347 1.00 0.77 O ATOM 371 CG2 THR A 25 -3.994 -8.408 7.959 1.00 0.81 C ATOM 0 H THR A 25 -4.760 -7.013 4.453 1.00 0.53 H new ATOM 0 HA THR A 25 -4.390 -9.531 5.683 1.00 0.60 H new ATOM 0 HB THR A 25 -5.672 -7.353 7.184 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.454 -5.995 5.916 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.768 -7.673 8.732 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.625 -9.192 8.377 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.066 -8.846 7.593 1.00 0.81 H new ATOM 379 N ARG A 26 -7.477 -8.321 5.801 1.00 0.56 N ATOM 380 CA ARG A 26 -8.873 -8.704 5.981 1.00 0.61 C ATOM 381 C ARG A 26 -9.198 -9.938 5.150 1.00 0.58 C ATOM 382 O ARG A 26 -9.915 -10.835 5.597 1.00 0.65 O ATOM 383 CB ARG A 26 -9.801 -7.549 5.600 1.00 0.64 C ATOM 384 CG ARG A 26 -9.613 -7.058 4.174 1.00 0.59 C ATOM 385 CD ARG A 26 -10.680 -7.616 3.247 1.00 1.02 C ATOM 386 NE ARG A 26 -10.969 -6.712 2.137 1.00 1.36 N ATOM 387 CZ ARG A 26 -11.943 -6.913 1.252 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.722 -7.983 1.342 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.140 -6.039 0.274 1.00 2.54 N ATOM 0 H ARG A 26 -7.333 -7.330 5.610 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.030 -8.941 7.033 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.835 -7.867 5.732 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.633 -6.719 6.286 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.647 -5.969 4.156 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -8.627 -7.352 3.814 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.352 -8.578 2.854 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.593 -7.798 3.814 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.391 -5.878 2.034 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.577 -8.658 2.093 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.466 -8.131 0.660 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -11.545 -5.214 0.200 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -12.886 -6.192 -0.404 1.00 2.54 H new ATOM 403 N LEU A 27 -8.644 -9.988 3.945 1.00 0.51 N ATOM 404 CA LEU A 27 -8.857 -11.123 3.060 1.00 0.51 C ATOM 405 C LEU A 27 -8.218 -12.369 3.658 1.00 0.53 C ATOM 406 O LEU A 27 -8.789 -13.459 3.611 1.00 0.59 O ATOM 407 CB LEU A 27 -8.269 -10.845 1.675 1.00 0.47 C ATOM 408 CG LEU A 27 -9.218 -10.153 0.696 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.481 -9.765 -0.577 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.403 -11.053 0.374 1.00 1.35 C ATOM 0 H LEU A 27 -8.046 -9.257 3.560 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.929 -11.285 2.952 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.379 -10.227 1.792 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.946 -11.790 1.238 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.594 -9.244 1.166 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.172 -9.274 -1.262 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.666 -9.083 -0.332 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.076 -10.660 -1.050 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -11.068 -10.544 -0.324 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -10.045 -11.979 -0.076 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.946 -11.281 1.291 1.00 1.35 H new ATOM 599 N GLU B 7 -6.655 -16.411 -1.501 1.00 0.60 N ATOM 600 CA GLU B 7 -5.202 -16.289 -1.453 1.00 0.59 C ATOM 601 C GLU B 7 -4.665 -15.709 -2.756 1.00 0.57 C ATOM 602 O GLU B 7 -3.625 -15.053 -2.774 1.00 0.53 O ATOM 603 CB GLU B 7 -4.563 -17.653 -1.183 1.00 0.75 C ATOM 604 CG GLU B 7 -3.369 -17.590 -0.245 1.00 0.78 C ATOM 605 CD GLU B 7 -2.373 -18.706 -0.493 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.666 -19.858 -0.112 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.300 -18.427 -1.069 1.00 1.94 O ATOM 0 HA GLU B 7 -4.944 -15.610 -0.640 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.314 -18.319 -0.758 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.248 -18.091 -2.130 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.869 -16.629 -0.364 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.719 -17.642 0.786 1.00 0.78 H new ATOM 614 N GLN B 8 -5.388 -15.947 -3.844 1.00 0.64 N ATOM 615 CA GLN B 8 -4.991 -15.440 -5.149 1.00 0.69 C ATOM 616 C GLN B 8 -5.361 -13.967 -5.274 1.00 0.63 C ATOM 617 O GLN B 8 -4.576 -13.152 -5.765 1.00 0.67 O ATOM 618 CB GLN B 8 -5.665 -16.247 -6.260 1.00 0.82 C ATOM 619 CG GLN B 8 -4.915 -16.207 -7.582 1.00 1.18 C ATOM 620 CD GLN B 8 -5.780 -15.728 -8.731 1.00 1.54 C ATOM 621 OE1 GLN B 8 -6.755 -15.004 -8.530 1.00 2.16 O ATOM 622 NE2 GLN B 8 -5.428 -16.132 -9.947 1.00 2.22 N ATOM 0 H GLN B 8 -6.252 -16.488 -3.847 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.910 -15.542 -5.249 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.761 -17.284 -5.937 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.675 -15.866 -6.413 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.051 -15.550 -7.485 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.535 -17.203 -7.810 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -4.612 -16.732 -10.069 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -5.974 -15.842 -10.759 1.00 2.22 H new ATOM 631 N LYS B 9 -6.562 -13.636 -4.817 1.00 0.57 N ATOM 632 CA LYS B 9 -7.048 -12.264 -4.864 1.00 0.58 C ATOM 633 C LYS B 9 -6.144 -11.342 -4.055 1.00 0.50 C ATOM 634 O LYS B 9 -5.922 -10.190 -4.429 1.00 0.59 O ATOM 635 CB LYS B 9 -8.481 -12.189 -4.334 1.00 0.64 C ATOM 636 CG LYS B 9 -9.523 -12.681 -5.325 1.00 1.01 C ATOM 637 CD LYS B 9 -10.895 -12.797 -4.680 1.00 1.26 C ATOM 638 CE LYS B 9 -11.759 -11.587 -4.990 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.190 -11.824 -4.652 1.00 2.37 N ATOM 0 H LYS B 9 -7.219 -14.301 -4.409 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.037 -11.935 -5.903 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.553 -12.780 -3.421 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.706 -11.157 -4.065 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.574 -11.995 -6.171 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.222 -13.652 -5.719 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.391 -13.700 -5.036 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.783 -12.899 -3.601 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.392 -10.726 -4.431 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.672 -11.341 -6.048 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.746 -10.974 -4.879 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.548 -12.629 -5.204 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.277 -12.034 -3.637 1.00 2.37 H new ATOM 653 N ILE B 10 -5.622 -11.853 -2.943 1.00 0.41 N ATOM 654 CA ILE B 10 -4.743 -11.062 -2.093 1.00 0.38 C ATOM 655 C ILE B 10 -3.389 -10.848 -2.752 1.00 0.36 C ATOM 656 O ILE B 10 -2.855 -9.742 -2.731 1.00 0.37 O ATOM 657 CB ILE B 10 -4.524 -11.703 -0.712 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.135 -13.176 -0.839 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.767 -11.549 0.149 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.676 -13.790 0.465 1.00 1.11 C ATOM 0 H ILE B 10 -5.792 -12.803 -2.613 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.245 -10.104 -1.954 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.698 -11.182 -0.227 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.989 -13.739 -1.216 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.339 -13.272 -1.577 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.595 -12.008 1.122 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.989 -10.490 0.281 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.610 -12.038 -0.339 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.416 -14.836 0.303 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.803 -13.251 0.833 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.478 -13.726 1.200 1.00 1.11 H new ATOM 672 N ASP B 11 -2.838 -11.905 -3.345 1.00 0.39 N ATOM 673 CA ASP B 11 -1.546 -11.809 -4.017 1.00 0.47 C ATOM 674 C ASP B 11 -1.536 -10.602 -4.944 1.00 0.48 C ATOM 675 O ASP B 11 -0.521 -9.920 -5.101 1.00 0.52 O ATOM 676 CB ASP B 11 -1.257 -13.084 -4.809 1.00 0.58 C ATOM 677 CG ASP B 11 0.226 -13.387 -4.896 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.808 -13.804 -3.872 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.804 -13.211 -5.988 1.00 1.45 O ATOM 0 H ASP B 11 -3.263 -12.832 -3.374 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.767 -11.688 -3.264 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.770 -13.924 -4.340 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.664 -12.984 -5.815 1.00 0.58 H new ATOM 684 N ASP B 12 -2.694 -10.330 -5.533 1.00 0.48 N ATOM 685 CA ASP B 12 -2.842 -9.192 -6.425 1.00 0.53 C ATOM 686 C ASP B 12 -2.711 -7.903 -5.628 1.00 0.49 C ATOM 687 O ASP B 12 -1.973 -6.993 -6.005 1.00 0.54 O ATOM 688 CB ASP B 12 -4.197 -9.238 -7.134 1.00 0.60 C ATOM 689 CG ASP B 12 -4.165 -10.087 -8.390 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.337 -9.800 -9.279 1.00 1.32 O ATOM 691 OD2 ASP B 12 -4.968 -11.040 -8.484 1.00 1.44 O ATOM 0 H ASP B 12 -3.542 -10.883 -5.408 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.059 -9.231 -7.182 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.948 -9.634 -6.450 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.503 -8.224 -7.392 1.00 0.60 H new ATOM 696 N ILE B 13 -3.419 -7.848 -4.505 1.00 0.43 N ATOM 697 CA ILE B 13 -3.374 -6.687 -3.634 1.00 0.44 C ATOM 698 C ILE B 13 -1.953 -6.449 -3.140 1.00 0.42 C ATOM 699 O ILE B 13 -1.453 -5.330 -3.185 1.00 0.45 O ATOM 700 CB ILE B 13 -4.311 -6.851 -2.419 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.711 -7.266 -2.878 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.370 -5.559 -1.618 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.710 -7.384 -1.746 1.00 0.50 C ATOM 0 H ILE B 13 -4.031 -8.597 -4.179 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.711 -5.831 -4.219 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.914 -7.636 -1.776 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.078 -6.537 -3.601 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.646 -8.223 -3.395 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.035 -5.690 -0.764 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.371 -5.304 -1.264 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.747 -4.755 -2.251 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.679 -7.681 -2.146 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.366 -8.134 -1.034 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.805 -6.422 -1.243 1.00 0.50 H new ATOM 715 N ASP B 14 -1.302 -7.516 -2.679 1.00 0.40 N ATOM 716 CA ASP B 14 0.069 -7.427 -2.183 1.00 0.43 C ATOM 717 C ASP B 14 0.960 -6.680 -3.170 1.00 0.46 C ATOM 718 O ASP B 14 1.886 -5.971 -2.774 1.00 0.48 O ATOM 719 CB ASP B 14 0.633 -8.828 -1.933 1.00 0.44 C ATOM 720 CG ASP B 14 1.480 -8.895 -0.677 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.341 -8.000 0.184 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.284 -9.843 -0.553 1.00 1.13 O ATOM 0 H ASP B 14 -1.703 -8.453 -2.639 1.00 0.40 H new ATOM 0 HA ASP B 14 0.053 -6.873 -1.245 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.190 -9.539 -1.851 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.234 -9.133 -2.790 1.00 0.44 H new ATOM 727 N HIS B 15 0.665 -6.832 -4.456 1.00 0.47 N ATOM 728 CA HIS B 15 1.432 -6.163 -5.496 1.00 0.52 C ATOM 729 C HIS B 15 1.080 -4.683 -5.543 1.00 0.53 C ATOM 730 O HIS B 15 1.898 -3.848 -5.930 1.00 0.56 O ATOM 731 CB HIS B 15 1.158 -6.806 -6.855 1.00 0.56 C ATOM 732 CG HIS B 15 2.197 -6.493 -7.887 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.081 -5.442 -7.770 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.492 -7.102 -9.060 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.874 -5.416 -8.826 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.538 -6.413 -9.623 1.00 1.19 N ATOM 0 H HIS B 15 -0.099 -7.412 -4.802 1.00 0.47 H new ATOM 0 HA HIS B 15 2.492 -6.267 -5.264 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.096 -7.887 -6.730 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.186 -6.471 -7.217 1.00 0.56 H new ATOM 0 HD1 HIS B 15 3.117 -4.786 -6.989 1.00 0.92 H new ATOM 0 HD2 HIS B 15 1.997 -7.968 -9.475 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.663 -4.701 -9.007 1.00 1.12 H new ATOM 745 N GLU B 16 -0.146 -4.367 -5.143 1.00 0.52 N ATOM 746 CA GLU B 16 -0.614 -2.991 -5.137 1.00 0.56 C ATOM 747 C GLU B 16 -0.199 -2.281 -3.854 1.00 0.57 C ATOM 748 O GLU B 16 0.102 -1.089 -3.861 1.00 0.64 O ATOM 749 CB GLU B 16 -2.136 -2.948 -5.292 1.00 0.58 C ATOM 750 CG GLU B 16 -2.666 -3.910 -6.342 1.00 0.59 C ATOM 751 CD GLU B 16 -4.152 -4.170 -6.197 1.00 1.29 C ATOM 752 OE1 GLU B 16 -4.884 -3.233 -5.815 1.00 1.99 O ATOM 753 OE2 GLU B 16 -4.584 -5.311 -6.466 1.00 2.03 O ATOM 0 H GLU B 16 -0.833 -5.048 -4.819 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.156 -2.473 -5.980 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.598 -3.180 -4.332 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.438 -1.934 -5.554 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.467 -3.505 -7.334 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.127 -4.855 -6.269 1.00 0.59 H new ATOM 760 N ILE B 17 -0.182 -3.027 -2.754 1.00 0.53 N ATOM 761 CA ILE B 17 0.199 -2.478 -1.460 1.00 0.57 C ATOM 762 C ILE B 17 1.650 -2.010 -1.476 1.00 0.57 C ATOM 763 O ILE B 17 2.014 -1.046 -0.803 1.00 0.61 O ATOM 764 CB ILE B 17 0.026 -3.518 -0.335 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.364 -4.153 -0.402 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.253 -2.875 1.027 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.423 -5.543 0.190 1.00 1.06 C ATOM 0 H ILE B 17 -0.429 -4.017 -2.734 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.459 -1.630 -1.267 1.00 0.57 H new ATOM 0 HB ILE B 17 0.771 -4.302 -0.474 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.073 -3.513 0.124 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.685 -4.196 -1.443 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.127 -3.624 1.809 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.263 -2.469 1.074 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.468 -2.071 1.175 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.438 -5.931 0.108 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.740 -6.198 -0.351 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.134 -5.504 1.240 1.00 1.06 H new ATOM 779 N ALA B 18 2.473 -2.707 -2.253 1.00 0.53 N ATOM 780 CA ALA B 18 3.888 -2.379 -2.365 1.00 0.55 C ATOM 781 C ALA B 18 4.113 -1.216 -3.325 1.00 0.55 C ATOM 782 O ALA B 18 4.970 -0.364 -3.091 1.00 0.57 O ATOM 783 CB ALA B 18 4.673 -3.601 -2.819 1.00 0.58 C ATOM 0 H ALA B 18 2.182 -3.506 -2.816 1.00 0.53 H new ATOM 0 HA ALA B 18 4.244 -2.072 -1.381 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.730 -3.345 -2.900 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.548 -4.404 -2.093 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.304 -3.930 -3.790 1.00 0.58 H new ATOM 789 N ASP B 19 3.340 -1.186 -4.406 1.00 0.55 N ATOM 790 CA ASP B 19 3.458 -0.126 -5.401 1.00 0.57 C ATOM 791 C ASP B 19 3.333 1.250 -4.753 1.00 0.55 C ATOM 792 O ASP B 19 4.096 2.166 -5.063 1.00 0.57 O ATOM 793 CB ASP B 19 2.387 -0.291 -6.482 1.00 0.61 C ATOM 794 CG ASP B 19 2.899 0.068 -7.863 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.354 1.217 -8.048 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.845 -0.799 -8.760 1.00 1.58 O ATOM 0 H ASP B 19 2.626 -1.883 -4.615 1.00 0.55 H new ATOM 0 HA ASP B 19 4.444 -0.203 -5.859 1.00 0.57 H new ATOM 0 HB2 ASP B 19 2.034 -1.322 -6.485 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.531 0.338 -6.240 1.00 0.61 H new ATOM 801 N LEU B 20 2.368 1.387 -3.850 1.00 0.52 N ATOM 802 CA LEU B 20 2.143 2.650 -3.158 1.00 0.52 C ATOM 803 C LEU B 20 3.283 2.956 -2.193 1.00 0.50 C ATOM 804 O LEU B 20 3.863 4.041 -2.226 1.00 0.50 O ATOM 805 CB LEU B 20 0.815 2.613 -2.400 1.00 0.57 C ATOM 806 CG LEU B 20 -0.363 2.020 -3.176 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.667 2.301 -2.450 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.411 2.572 -4.593 1.00 0.62 C ATOM 0 H LEU B 20 1.729 0.639 -3.580 1.00 0.52 H new ATOM 0 HA LEU B 20 2.104 3.441 -3.907 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.953 2.037 -1.485 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.558 3.629 -2.101 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.224 0.941 -3.238 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.496 1.873 -3.013 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.634 1.854 -1.457 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.808 3.378 -2.358 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.257 2.136 -5.125 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.524 3.656 -4.558 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.513 2.321 -5.113 1.00 0.62 H new ATOM 820 N GLN B 21 3.596 1.995 -1.329 1.00 0.51 N ATOM 821 CA GLN B 21 4.665 2.164 -0.347 1.00 0.52 C ATOM 822 C GLN B 21 5.952 2.648 -1.010 1.00 0.51 C ATOM 823 O GLN B 21 6.688 3.455 -0.443 1.00 0.51 O ATOM 824 CB GLN B 21 4.921 0.849 0.390 1.00 0.56 C ATOM 825 CG GLN B 21 5.596 1.030 1.740 1.00 0.88 C ATOM 826 CD GLN B 21 6.815 0.145 1.908 1.00 1.31 C ATOM 827 OE1 GLN B 21 6.702 -1.028 2.259 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.992 0.707 1.657 1.00 1.93 N ATOM 0 H GLN B 21 3.125 1.091 -1.288 1.00 0.51 H new ATOM 0 HA GLN B 21 4.345 2.920 0.370 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.972 0.332 0.534 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.542 0.207 -0.234 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.890 2.073 1.857 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.880 0.810 2.532 1.00 0.88 H new ATOM 0 HE21 GLN B 21 8.039 1.684 1.368 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.848 0.161 1.753 1.00 1.93 H new ATOM 837 N ALA B 22 6.216 2.149 -2.213 1.00 0.52 N ATOM 838 CA ALA B 22 7.412 2.532 -2.953 1.00 0.55 C ATOM 839 C ALA B 22 7.329 3.982 -3.413 1.00 0.54 C ATOM 840 O ALA B 22 8.341 4.681 -3.482 1.00 0.62 O ATOM 841 CB ALA B 22 7.613 1.608 -4.144 1.00 0.60 C ATOM 0 H ALA B 22 5.618 1.479 -2.696 1.00 0.52 H new ATOM 0 HA ALA B 22 8.269 2.438 -2.287 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.510 1.905 -4.688 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.725 0.582 -3.794 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.749 1.674 -4.805 1.00 0.60 H new ATOM 847 N LYS B 23 6.119 4.429 -3.725 1.00 0.54 N ATOM 848 CA LYS B 23 5.903 5.798 -4.180 1.00 0.55 C ATOM 849 C LYS B 23 6.174 6.797 -3.058 1.00 0.49 C ATOM 850 O LYS B 23 6.688 7.890 -3.299 1.00 0.55 O ATOM 851 CB LYS B 23 4.471 5.964 -4.697 1.00 0.59 C ATOM 852 CG LYS B 23 4.392 6.251 -6.188 1.00 0.69 C ATOM 853 CD LYS B 23 4.989 5.118 -7.006 1.00 0.76 C ATOM 854 CE LYS B 23 3.909 4.220 -7.588 1.00 0.96 C ATOM 855 NZ LYS B 23 4.274 3.717 -8.941 1.00 1.43 N ATOM 0 H LYS B 23 5.272 3.864 -3.671 1.00 0.54 H new ATOM 0 HA LYS B 23 6.601 5.999 -4.993 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.908 5.057 -4.480 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.989 6.776 -4.153 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.351 6.400 -6.476 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.920 7.178 -6.409 1.00 0.69 H new ATOM 0 HD2 LYS B 23 5.594 5.531 -7.813 1.00 0.76 H new ATOM 0 HD3 LYS B 23 5.656 4.527 -6.378 1.00 0.76 H new ATOM 0 HE2 LYS B 23 3.741 3.375 -6.920 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.971 4.772 -7.647 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 4.033 2.708 -9.013 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 3.749 4.251 -9.663 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 5.295 3.841 -9.093 1.00 1.43 H new ATOM 869 N ARG B 24 5.823 6.417 -1.834 1.00 0.45 N ATOM 870 CA ARG B 24 6.027 7.283 -0.676 1.00 0.47 C ATOM 871 C ARG B 24 7.511 7.433 -0.353 1.00 0.52 C ATOM 872 O ARG B 24 7.982 8.529 -0.053 1.00 0.60 O ATOM 873 CB ARG B 24 5.288 6.719 0.539 1.00 0.55 C ATOM 874 CG ARG B 24 4.045 7.508 0.914 1.00 1.05 C ATOM 875 CD ARG B 24 3.726 7.380 2.395 1.00 1.09 C ATOM 876 NE ARG B 24 3.764 8.671 3.079 1.00 1.29 N ATOM 877 CZ ARG B 24 4.089 8.826 4.361 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.394 7.775 5.112 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.103 10.039 4.897 1.00 2.12 N ATOM 0 H ARG B 24 5.396 5.516 -1.617 1.00 0.45 H new ATOM 0 HA ARG B 24 5.628 8.268 -0.919 1.00 0.47 H new ATOM 0 HB2 ARG B 24 5.005 5.686 0.335 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.968 6.701 1.391 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.190 8.558 0.662 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.198 7.154 0.327 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.738 6.935 2.516 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.440 6.702 2.862 1.00 1.09 H new ATOM 0 HE ARG B 24 3.527 9.505 2.541 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.381 6.838 4.708 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.642 7.904 6.093 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.865 10.851 4.327 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.352 10.160 5.879 1.00 2.12 H new ATOM 893 N THR B 25 8.239 6.322 -0.408 1.00 0.52 N ATOM 894 CA THR B 25 9.667 6.326 -0.110 1.00 0.60 C ATOM 895 C THR B 25 10.436 7.184 -1.107 1.00 0.61 C ATOM 896 O THR B 25 11.144 8.114 -0.721 1.00 0.67 O ATOM 897 CB THR B 25 10.216 4.901 -0.126 1.00 0.64 C ATOM 898 OG1 THR B 25 9.172 3.956 0.021 1.00 0.70 O ATOM 899 CG2 THR B 25 11.230 4.638 0.966 1.00 0.75 C ATOM 0 H THR B 25 7.863 5.407 -0.656 1.00 0.52 H new ATOM 0 HA THR B 25 9.798 6.752 0.884 1.00 0.60 H new ATOM 0 HB THR B 25 10.709 4.795 -1.092 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.546 3.050 0.006 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.579 3.608 0.898 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.075 5.316 0.849 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.767 4.800 1.939 1.00 0.75 H new ATOM 907 N ARG B 26 10.300 6.863 -2.390 1.00 0.61 N ATOM 908 CA ARG B 26 10.991 7.607 -3.437 1.00 0.68 C ATOM 909 C ARG B 26 10.771 9.107 -3.268 1.00 0.64 C ATOM 910 O ARG B 26 11.677 9.912 -3.493 1.00 0.71 O ATOM 911 CB ARG B 26 10.526 7.146 -4.823 1.00 0.72 C ATOM 912 CG ARG B 26 9.037 7.327 -5.071 1.00 0.67 C ATOM 913 CD ARG B 26 8.762 7.779 -6.497 1.00 1.10 C ATOM 914 NE ARG B 26 8.912 9.224 -6.650 1.00 1.56 N ATOM 915 CZ ARG B 26 9.086 9.831 -7.823 1.00 2.14 C ATOM 916 NH1 ARG B 26 9.130 9.123 -8.944 1.00 2.60 N ATOM 917 NH2 ARG B 26 9.214 11.149 -7.873 1.00 2.89 N ATOM 0 H ARG B 26 9.720 6.095 -2.729 1.00 0.61 H new ATOM 0 HA ARG B 26 12.059 7.407 -3.349 1.00 0.68 H new ATOM 0 HB2 ARG B 26 11.080 7.698 -5.582 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.779 6.093 -4.947 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.518 6.388 -4.879 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.637 8.061 -4.372 1.00 0.67 H new ATOM 0 HD2 ARG B 26 9.444 7.269 -7.177 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.751 7.487 -6.782 1.00 1.10 H new ATOM 0 HE ARG B 26 8.882 9.802 -5.810 1.00 1.56 H new ATOM 0 HH11 ARG B 26 9.030 8.108 -8.911 1.00 2.60 H new ATOM 0 HH12 ARG B 26 9.263 9.593 -9.839 1.00 2.60 H new ATOM 0 HH21 ARG B 26 9.179 11.698 -7.014 1.00 2.89 H new ATOM 0 HH22 ARG B 26 9.347 11.615 -8.771 1.00 2.89 H new ATOM 931 N LEU B 27 9.566 9.476 -2.847 1.00 0.57 N ATOM 932 CA LEU B 27 9.241 10.875 -2.629 1.00 0.55 C ATOM 933 C LEU B 27 10.002 11.402 -1.422 1.00 0.56 C ATOM 934 O LEU B 27 10.470 12.539 -1.420 1.00 0.61 O ATOM 935 CB LEU B 27 7.736 11.056 -2.430 1.00 0.51 C ATOM 936 CG LEU B 27 6.946 11.332 -3.711 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.599 10.628 -3.672 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.762 12.828 -3.911 1.00 1.34 C ATOM 0 H LEU B 27 8.804 8.827 -2.652 1.00 0.57 H new ATOM 0 HA LEU B 27 9.538 11.443 -3.511 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.336 10.158 -1.960 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.572 11.880 -1.735 1.00 0.51 H new ATOM 0 HG LEU B 27 7.512 10.939 -4.555 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.053 10.837 -4.592 1.00 1.38 H new ATOM 0 HD12 LEU B 27 5.753 9.553 -3.577 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.024 10.989 -2.819 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.198 13.006 -4.827 1.00 1.34 H new ATOM 0 HD22 LEU B 27 6.218 13.244 -3.063 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.738 13.308 -3.987 1.00 1.34 H new ATOM 950 N VAL B 28 10.141 10.559 -0.402 1.00 0.57 N ATOM 951 CA VAL B 28 10.868 10.940 0.800 1.00 0.63 C ATOM 952 C VAL B 28 12.320 11.227 0.459 1.00 0.73 C ATOM 953 O VAL B 28 12.890 12.227 0.897 1.00 0.79 O ATOM 954 CB VAL B 28 10.810 9.842 1.875 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.466 10.319 3.163 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.372 9.410 2.125 1.00 0.63 C ATOM 0 H VAL B 28 9.761 9.613 -0.386 1.00 0.57 H new ATOM 0 HA VAL B 28 10.392 11.835 1.200 1.00 0.63 H new ATOM 0 HB VAL B 28 11.364 8.976 1.513 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.415 9.528 3.912 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.509 10.569 2.969 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.944 11.202 3.532 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.353 8.633 2.889 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.789 10.266 2.464 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.943 9.022 1.201 1.00 0.63 H new ATOM 966 N GLN B 29 12.910 10.351 -0.350 1.00 0.80 N ATOM 967 CA GLN B 29 14.293 10.518 -0.776 1.00 0.92 C ATOM 968 C GLN B 29 14.470 11.896 -1.400 1.00 0.94 C ATOM 969 O GLN B 29 15.539 12.501 -1.313 1.00 1.02 O ATOM 970 CB GLN B 29 14.681 9.430 -1.779 1.00 1.05 C ATOM 971 CG GLN B 29 15.422 8.261 -1.152 1.00 1.34 C ATOM 972 CD GLN B 29 14.497 7.126 -0.762 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.727 6.626 -1.584 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.567 6.711 0.497 1.00 1.99 N ATOM 0 H GLN B 29 12.451 9.520 -0.722 1.00 0.80 H new ATOM 0 HA GLN B 29 14.945 10.429 0.093 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.780 9.059 -2.266 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.305 9.870 -2.556 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.169 7.891 -1.854 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.958 8.607 -0.269 1.00 1.34 H new ATOM 0 HE21 GLN B 29 15.219 7.154 1.144 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.969 5.950 0.817 1.00 1.99 H new ATOM 983 N GLN B 30 13.401 12.389 -2.020 1.00 0.93 N ATOM 984 CA GLN B 30 13.417 13.702 -2.646 1.00 1.05 C ATOM 985 C GLN B 30 13.405 14.799 -1.585 1.00 1.03 C ATOM 986 O GLN B 30 13.946 15.885 -1.794 1.00 1.16 O ATOM 987 CB GLN B 30 12.213 13.862 -3.575 1.00 1.14 C ATOM 988 CG GLN B 30 12.387 14.958 -4.615 1.00 1.56 C ATOM 989 CD GLN B 30 12.900 14.428 -5.939 1.00 1.85 C ATOM 990 OE1 GLN B 30 13.570 13.396 -5.991 1.00 2.32 O ATOM 991 NE2 GLN B 30 12.588 15.134 -7.019 1.00 2.39 N ATOM 0 H GLN B 30 12.512 11.895 -2.101 1.00 0.93 H new ATOM 0 HA GLN B 30 14.331 13.792 -3.233 1.00 1.05 H new ATOM 0 HB2 GLN B 30 12.029 12.916 -4.084 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.329 14.079 -2.976 1.00 1.14 H new ATOM 0 HG2 GLN B 30 11.432 15.458 -4.774 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.080 15.708 -4.235 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.030 15.983 -6.930 1.00 2.39 H new ATOM 0 HE22 GLN B 30 12.906 14.827 -7.938 1.00 2.39 H new ATOM 1000 N HIS B 31 12.790 14.506 -0.436 1.00 0.92 N ATOM 1001 CA HIS B 31 12.721 15.473 0.657 1.00 1.01 C ATOM 1002 C HIS B 31 12.812 14.775 2.015 1.00 1.11 C ATOM 1003 O HIS B 31 11.870 14.811 2.807 1.00 1.33 O ATOM 1004 CB HIS B 31 11.433 16.297 0.574 1.00 1.26 C ATOM 1005 CG HIS B 31 10.189 15.496 0.791 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.726 14.577 -0.118 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.304 15.486 1.817 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.609 14.038 0.333 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.333 14.569 1.508 1.00 3.18 N ATOM 0 H HIS B 31 12.337 13.613 -0.241 1.00 0.92 H new ATOM 0 HA HIS B 31 13.573 16.146 0.558 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.474 17.094 1.316 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.381 16.774 -0.405 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.176 14.347 -1.004 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.354 16.089 2.712 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.020 13.288 -0.175 1.00 2.71 H new