USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=5 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 Set 1.1: A 21 GLN : amide:sc= -0.688 X(o=-0.87,f=-1.3) USER MOD Set 1.2: A 25 THR OG1 : rot 180:sc= -0.183 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= -0.124 X(o=-0.12,f=-0.31) USER MOD Single : A 23 LYS NZ :NH3+ -165:sc= 0.321 (180deg=0.21) USER MOD Single : B 8 GLN : amide:sc= -0.0869 X(o=-0.087,f=-0.32) USER MOD Single : B 9 LYS NZ :NH3+ -143:sc= -0.461 (180deg=-1.64!) USER MOD Single : B 15 HIS : no HD1:sc= -0.164 K(o=-0.16,f=-0.94) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.12 USER MOD Single : B 29 GLN : amide:sc= -0.198 K(o=-0.2,f=-1.2!) USER MOD Single : B 30 GLN : amide:sc= -0.153 K(o=-0.15,f=-2.4!) USER MOD Single : B 31 HIS : no HE2:sc= -2.53 K(o=-2.5,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.893 16.552 0.668 1.00 0.66 N ATOM 72 CA GLU A 7 5.452 15.883 1.887 1.00 0.63 C ATOM 73 C GLU A 7 3.930 15.806 1.941 1.00 0.59 C ATOM 74 O GLU A 7 3.365 14.890 2.541 1.00 0.56 O ATOM 75 CB GLU A 7 5.983 16.619 3.119 1.00 0.76 C ATOM 76 CG GLU A 7 6.390 15.693 4.253 1.00 0.78 C ATOM 77 CD GLU A 7 6.787 16.447 5.507 1.00 1.41 C ATOM 78 OE1 GLU A 7 6.016 17.329 5.938 1.00 1.96 O ATOM 79 OE2 GLU A 7 7.868 16.154 6.059 1.00 2.15 O ATOM 0 HA GLU A 7 5.850 14.868 1.881 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.842 17.223 2.828 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.217 17.306 3.479 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.563 15.022 4.484 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.224 15.071 3.928 1.00 0.78 H new ATOM 86 N GLN A 8 3.273 16.770 1.308 1.00 0.64 N ATOM 87 CA GLN A 8 1.819 16.808 1.277 1.00 0.64 C ATOM 88 C GLN A 8 1.282 15.778 0.290 1.00 0.58 C ATOM 89 O GLN A 8 0.306 15.081 0.569 1.00 0.60 O ATOM 90 CB GLN A 8 1.336 18.206 0.889 1.00 0.74 C ATOM 91 CG GLN A 8 -0.132 18.451 1.198 1.00 1.08 C ATOM 92 CD GLN A 8 -0.357 18.927 2.620 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.028 20.039 2.983 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.983 18.084 3.433 1.00 2.21 N ATOM 0 H GLN A 8 3.726 17.536 0.809 1.00 0.64 H new ATOM 0 HA GLN A 8 1.444 16.568 2.272 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.938 18.948 1.414 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.504 18.356 -0.177 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.527 19.193 0.504 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.693 17.531 1.034 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.284 17.172 3.089 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.163 18.348 4.402 1.00 2.21 H new ATOM 103 N LYS A 9 1.933 15.689 -0.863 1.00 0.56 N ATOM 104 CA LYS A 9 1.533 14.745 -1.897 1.00 0.54 C ATOM 105 C LYS A 9 1.661 13.311 -1.399 1.00 0.47 C ATOM 106 O LYS A 9 0.801 12.471 -1.667 1.00 0.52 O ATOM 107 CB LYS A 9 2.382 14.940 -3.155 1.00 0.59 C ATOM 108 CG LYS A 9 1.936 16.114 -4.012 1.00 0.86 C ATOM 109 CD LYS A 9 2.104 15.819 -5.493 1.00 1.16 C ATOM 110 CE LYS A 9 3.356 16.474 -6.053 1.00 1.65 C ATOM 111 NZ LYS A 9 3.053 17.767 -6.727 1.00 2.42 N ATOM 0 H LYS A 9 2.742 16.261 -1.105 1.00 0.56 H new ATOM 0 HA LYS A 9 0.488 14.934 -2.143 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.422 15.088 -2.863 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.346 14.029 -3.753 1.00 0.59 H new ATOM 0 HG2 LYS A 9 0.891 16.343 -3.802 1.00 0.86 H new ATOM 0 HG3 LYS A 9 2.515 16.999 -3.748 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.156 14.741 -5.647 1.00 1.16 H new ATOM 0 HD3 LYS A 9 1.230 16.177 -6.038 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.069 16.644 -5.246 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.833 15.798 -6.763 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 3.933 18.181 -7.095 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 2.393 17.602 -7.513 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.621 18.422 -6.044 1.00 2.42 H new ATOM 125 N ILE A 10 2.739 13.035 -0.671 1.00 0.42 N ATOM 126 CA ILE A 10 2.966 11.698 -0.140 1.00 0.38 C ATOM 127 C ILE A 10 1.954 11.359 0.942 1.00 0.38 C ATOM 128 O ILE A 10 1.423 10.250 0.976 1.00 0.38 O ATOM 129 CB ILE A 10 4.380 11.530 0.440 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.730 12.675 1.391 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.406 11.428 -0.678 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.001 12.434 2.176 1.00 0.95 C ATOM 0 H ILE A 10 3.463 13.714 -0.437 1.00 0.42 H new ATOM 0 HA ILE A 10 2.852 11.017 -0.983 1.00 0.38 H new ATOM 0 HB ILE A 10 4.399 10.604 1.014 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.835 13.596 0.817 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.905 12.825 2.087 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.401 11.310 -0.249 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.176 10.567 -1.305 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.377 12.335 -1.282 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.191 13.284 2.831 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.892 11.531 2.776 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.837 12.313 1.487 1.00 0.95 H new ATOM 144 N ASP A 11 1.678 12.317 1.825 1.00 0.41 N ATOM 145 CA ASP A 11 0.715 12.103 2.900 1.00 0.46 C ATOM 146 C ASP A 11 -0.581 11.543 2.330 1.00 0.46 C ATOM 147 O ASP A 11 -1.246 10.707 2.947 1.00 0.50 O ATOM 148 CB ASP A 11 0.442 13.413 3.642 1.00 0.54 C ATOM 149 CG ASP A 11 0.103 13.190 5.103 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.642 12.232 5.698 1.00 1.48 O ATOM 151 OD2 ASP A 11 -0.699 13.973 5.653 1.00 1.32 O ATOM 0 H ASP A 11 2.105 13.243 1.817 1.00 0.41 H new ATOM 0 HA ASP A 11 1.132 11.386 3.607 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.318 14.058 3.569 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.381 13.938 3.157 1.00 0.54 H new ATOM 156 N ASP A 12 -0.912 11.994 1.127 1.00 0.46 N ATOM 157 CA ASP A 12 -2.110 11.527 0.446 1.00 0.51 C ATOM 158 C ASP A 12 -1.956 10.051 0.121 1.00 0.48 C ATOM 159 O ASP A 12 -2.850 9.242 0.373 1.00 0.52 O ATOM 160 CB ASP A 12 -2.349 12.329 -0.834 1.00 0.56 C ATOM 161 CG ASP A 12 -3.683 12.007 -1.479 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.722 12.450 -0.946 1.00 1.41 O ATOM 163 OD2 ASP A 12 -3.688 11.311 -2.515 1.00 1.28 O ATOM 0 H ASP A 12 -0.368 12.681 0.605 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.971 11.668 1.099 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -2.307 13.394 -0.605 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.547 12.124 -1.543 1.00 0.56 H new ATOM 168 N ILE A 13 -0.795 9.709 -0.420 1.00 0.43 N ATOM 169 CA ILE A 13 -0.494 8.332 -0.761 1.00 0.44 C ATOM 170 C ILE A 13 -0.523 7.463 0.490 1.00 0.44 C ATOM 171 O ILE A 13 -1.111 6.388 0.490 1.00 0.47 O ATOM 172 CB ILE A 13 0.886 8.208 -1.435 1.00 0.42 C ATOM 173 CG1 ILE A 13 0.985 9.170 -2.620 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.136 6.773 -1.884 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.283 9.058 -3.389 1.00 0.47 C ATOM 0 H ILE A 13 -0.047 10.370 -0.631 1.00 0.43 H new ATOM 0 HA ILE A 13 -1.254 7.993 -1.464 1.00 0.44 H new ATOM 0 HB ILE A 13 1.653 8.475 -0.708 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.153 8.982 -3.299 1.00 0.44 H new ATOM 0 HG13 ILE A 13 0.875 10.192 -2.257 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.115 6.705 -2.358 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.105 6.110 -1.019 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.367 6.476 -2.597 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.280 9.771 -4.214 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.119 9.276 -2.725 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.386 8.047 -3.783 1.00 0.47 H new ATOM 187 N ASP A 14 0.106 7.948 1.560 1.00 0.43 N ATOM 188 CA ASP A 14 0.146 7.220 2.827 1.00 0.47 C ATOM 189 C ASP A 14 -1.241 6.717 3.212 1.00 0.51 C ATOM 190 O ASP A 14 -1.382 5.653 3.817 1.00 0.55 O ATOM 191 CB ASP A 14 0.701 8.115 3.936 1.00 0.49 C ATOM 192 CG ASP A 14 1.444 7.330 4.999 1.00 0.61 C ATOM 193 OD1 ASP A 14 1.499 6.086 4.892 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.972 7.958 5.941 1.00 1.26 O ATOM 0 H ASP A 14 0.595 8.843 1.574 1.00 0.43 H new ATOM 0 HA ASP A 14 0.802 6.359 2.700 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.372 8.855 3.500 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.119 8.663 4.400 1.00 0.49 H new ATOM 199 N HIS A 15 -2.262 7.485 2.851 1.00 0.51 N ATOM 200 CA HIS A 15 -3.636 7.113 3.153 1.00 0.56 C ATOM 201 C HIS A 15 -4.108 6.016 2.208 1.00 0.57 C ATOM 202 O HIS A 15 -4.945 5.186 2.567 1.00 0.62 O ATOM 203 CB HIS A 15 -4.552 8.330 3.037 1.00 0.59 C ATOM 204 CG HIS A 15 -5.716 8.296 3.978 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.045 7.187 4.729 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.630 9.245 4.292 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.112 7.454 5.461 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.486 8.697 5.215 1.00 1.11 N ATOM 0 H HIS A 15 -2.163 8.368 2.350 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.675 6.737 4.176 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.970 9.232 3.225 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.924 8.398 2.015 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.677 10.247 3.891 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.596 6.772 6.144 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.281 9.172 5.641 1.00 1.11 H new ATOM 217 N GLU A 16 -3.563 6.017 0.997 1.00 0.54 N ATOM 218 CA GLU A 16 -3.929 5.024 -0.002 1.00 0.57 C ATOM 219 C GLU A 16 -3.124 3.742 0.178 1.00 0.57 C ATOM 220 O GLU A 16 -3.607 2.649 -0.113 1.00 0.63 O ATOM 221 CB GLU A 16 -3.713 5.581 -1.412 1.00 0.56 C ATOM 222 CG GLU A 16 -4.160 7.026 -1.572 1.00 0.57 C ATOM 223 CD GLU A 16 -5.662 7.158 -1.723 1.00 1.30 C ATOM 224 OE1 GLU A 16 -6.394 6.625 -0.863 1.00 1.99 O ATOM 225 OE2 GLU A 16 -6.108 7.793 -2.702 1.00 2.07 O ATOM 0 H GLU A 16 -2.867 6.694 0.685 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.985 4.789 0.131 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.655 5.507 -1.665 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -4.255 4.961 -2.126 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.834 7.601 -0.706 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.671 7.459 -2.445 1.00 0.57 H new ATOM 232 N ILE A 17 -1.895 3.885 0.662 1.00 0.54 N ATOM 233 CA ILE A 17 -1.018 2.743 0.886 1.00 0.57 C ATOM 234 C ILE A 17 -1.567 1.853 1.995 1.00 0.59 C ATOM 235 O ILE A 17 -1.432 0.630 1.953 1.00 0.62 O ATOM 236 CB ILE A 17 0.404 3.196 1.271 1.00 0.59 C ATOM 237 CG1 ILE A 17 0.920 4.237 0.277 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.345 2.002 1.327 1.00 0.66 C ATOM 239 CD1 ILE A 17 1.943 5.180 0.868 1.00 0.94 C ATOM 0 H ILE A 17 -1.483 4.785 0.907 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.973 2.183 -0.048 1.00 0.57 H new ATOM 0 HB ILE A 17 0.366 3.652 2.260 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.361 3.724 -0.578 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.078 4.817 -0.100 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.345 2.339 1.600 1.00 0.66 H new ATOM 0 HG22 ILE A 17 0.986 1.291 2.071 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.379 1.520 0.350 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.265 5.891 0.107 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.500 5.720 1.705 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.803 4.610 1.219 1.00 0.94 H new ATOM 251 N ALA A 18 -2.183 2.485 2.988 1.00 0.58 N ATOM 252 CA ALA A 18 -2.755 1.768 4.120 1.00 0.61 C ATOM 253 C ALA A 18 -4.083 1.116 3.753 1.00 0.62 C ATOM 254 O ALA A 18 -4.387 0.010 4.201 1.00 0.66 O ATOM 255 CB ALA A 18 -2.937 2.714 5.299 1.00 0.65 C ATOM 0 H ALA A 18 -2.299 3.497 3.031 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.063 0.975 4.402 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.365 2.169 6.140 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.970 3.126 5.588 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.606 3.526 5.014 1.00 0.65 H new ATOM 261 N ASP A 19 -4.873 1.806 2.934 1.00 0.61 N ATOM 262 CA ASP A 19 -6.171 1.288 2.511 1.00 0.64 C ATOM 263 C ASP A 19 -6.031 -0.104 1.903 1.00 0.61 C ATOM 264 O ASP A 19 -6.806 -1.010 2.213 1.00 0.66 O ATOM 265 CB ASP A 19 -6.815 2.237 1.498 1.00 0.66 C ATOM 266 CG ASP A 19 -8.317 2.337 1.673 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.759 2.900 2.696 1.00 1.64 O ATOM 268 OD2 ASP A 19 -9.052 1.852 0.787 1.00 1.79 O ATOM 0 H ASP A 19 -4.638 2.722 2.551 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.810 1.217 3.391 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.373 3.228 1.601 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.592 1.892 0.488 1.00 0.66 H new ATOM 273 N LEU A 20 -5.037 -0.268 1.038 1.00 0.56 N ATOM 274 CA LEU A 20 -4.794 -1.551 0.389 1.00 0.54 C ATOM 275 C LEU A 20 -4.349 -2.600 1.401 1.00 0.52 C ATOM 276 O LEU A 20 -4.904 -3.697 1.457 1.00 0.50 O ATOM 277 CB LEU A 20 -3.739 -1.405 -0.709 1.00 0.58 C ATOM 278 CG LEU A 20 -3.865 -0.152 -1.580 1.00 0.58 C ATOM 279 CD1 LEU A 20 -3.085 -0.328 -2.872 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.326 0.162 -1.879 1.00 0.62 C ATOM 0 H LEU A 20 -4.387 0.471 0.770 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.731 -1.881 -0.061 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.753 -1.406 -0.244 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.788 -2.282 -1.355 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.446 0.689 -1.028 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.183 0.570 -3.482 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -2.033 -0.497 -2.642 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.478 -1.184 -3.421 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.386 1.056 -2.499 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.778 -0.677 -2.408 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.860 0.332 -0.944 1.00 0.62 H new ATOM 292 N GLN A 21 -3.341 -2.258 2.198 1.00 0.54 N ATOM 293 CA GLN A 21 -2.815 -3.172 3.207 1.00 0.55 C ATOM 294 C GLN A 21 -3.937 -3.738 4.074 1.00 0.53 C ATOM 295 O GLN A 21 -3.878 -4.890 4.508 1.00 0.53 O ATOM 296 CB GLN A 21 -1.788 -2.458 4.086 1.00 0.60 C ATOM 297 CG GLN A 21 -0.926 -3.404 4.906 1.00 0.87 C ATOM 298 CD GLN A 21 -1.601 -3.839 6.193 1.00 1.25 C ATOM 299 OE1 GLN A 21 -2.179 -3.023 6.910 1.00 1.99 O ATOM 300 NE2 GLN A 21 -1.529 -5.132 6.491 1.00 1.74 N ATOM 0 H GLN A 21 -2.871 -1.353 2.165 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.330 -4.000 2.690 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.143 -1.848 3.454 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.309 -1.778 4.760 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.689 -4.284 4.308 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.019 -2.916 5.143 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -1.039 -5.773 5.867 1.00 1.74 H new ATOM 0 HE22 GLN A 21 -1.964 -5.484 7.344 1.00 1.74 H new ATOM 309 N ALA A 22 -4.957 -2.925 4.320 1.00 0.55 N ATOM 310 CA ALA A 22 -6.092 -3.346 5.132 1.00 0.57 C ATOM 311 C ALA A 22 -6.932 -4.385 4.398 1.00 0.55 C ATOM 312 O ALA A 22 -7.480 -5.301 5.010 1.00 0.65 O ATOM 313 CB ALA A 22 -6.945 -2.146 5.511 1.00 0.65 C ATOM 0 H ALA A 22 -5.022 -1.970 3.969 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.707 -3.804 6.043 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.789 -2.476 6.117 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.344 -1.438 6.081 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.315 -1.663 4.607 1.00 0.65 H new ATOM 319 N LYS A 23 -7.029 -4.235 3.082 1.00 0.53 N ATOM 320 CA LYS A 23 -7.802 -5.158 2.261 1.00 0.55 C ATOM 321 C LYS A 23 -7.176 -6.550 2.262 1.00 0.50 C ATOM 322 O LYS A 23 -7.882 -7.558 2.228 1.00 0.57 O ATOM 323 CB LYS A 23 -7.907 -4.632 0.828 1.00 0.61 C ATOM 324 CG LYS A 23 -9.263 -4.030 0.498 1.00 0.70 C ATOM 325 CD LYS A 23 -9.229 -2.510 0.555 1.00 0.79 C ATOM 326 CE LYS A 23 -9.162 -1.901 -0.836 1.00 0.96 C ATOM 327 NZ LYS A 23 -8.762 -0.467 -0.797 1.00 1.53 N ATOM 0 H LYS A 23 -6.581 -3.482 2.560 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.802 -5.233 2.688 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.136 -3.878 0.669 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.703 -5.448 0.135 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.572 -4.351 -0.497 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -10.009 -4.405 1.199 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.117 -2.144 1.071 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.366 -2.186 1.137 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.450 -2.460 -1.443 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -10.134 -1.993 -1.320 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -8.970 -0.023 -1.714 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -9.293 0.021 -0.048 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -7.743 -0.396 -0.602 1.00 1.53 H new ATOM 341 N ARG A 24 -5.850 -6.598 2.294 1.00 0.46 N ATOM 342 CA ARG A 24 -5.131 -7.868 2.293 1.00 0.50 C ATOM 343 C ARG A 24 -5.338 -8.624 3.603 1.00 0.52 C ATOM 344 O ARG A 24 -5.564 -9.833 3.603 1.00 0.60 O ATOM 345 CB ARG A 24 -3.636 -7.628 2.065 1.00 0.61 C ATOM 346 CG ARG A 24 -3.156 -8.049 0.687 1.00 1.15 C ATOM 347 CD ARG A 24 -1.677 -8.398 0.692 1.00 1.41 C ATOM 348 NE ARG A 24 -1.437 -9.781 0.283 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.400 -10.510 0.690 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.507 -9.993 1.511 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.265 -11.761 0.271 1.00 2.74 N ATOM 0 H ARG A 24 -5.250 -5.773 2.321 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.529 -8.476 1.481 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.421 -6.569 2.208 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.070 -8.173 2.820 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.732 -8.910 0.348 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.338 -7.243 -0.024 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.144 -7.724 0.021 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.271 -8.240 1.691 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.106 -10.214 -0.354 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.412 -9.030 1.835 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.298 -10.559 1.818 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.955 -12.164 -0.363 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.529 -12.320 0.582 1.00 2.74 H new ATOM 365 N THR A 25 -5.249 -7.904 4.717 1.00 0.53 N ATOM 366 CA THR A 25 -5.414 -8.507 6.034 1.00 0.60 C ATOM 367 C THR A 25 -6.812 -9.087 6.208 1.00 0.59 C ATOM 368 O THR A 25 -6.970 -10.266 6.526 1.00 0.67 O ATOM 369 CB THR A 25 -5.152 -7.473 7.127 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.392 -6.388 6.622 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.413 -8.036 8.320 1.00 0.81 C ATOM 0 H THR A 25 -5.063 -6.901 4.733 1.00 0.53 H new ATOM 0 HA THR A 25 -4.691 -9.318 6.118 1.00 0.60 H new ATOM 0 HB THR A 25 -6.139 -7.145 7.454 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.237 -5.736 7.337 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.260 -7.249 9.058 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.999 -8.841 8.764 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.447 -8.425 7.999 1.00 0.81 H new ATOM 379 N ARG A 26 -7.826 -8.251 6.005 1.00 0.56 N ATOM 380 CA ARG A 26 -9.212 -8.685 6.146 1.00 0.61 C ATOM 381 C ARG A 26 -9.451 -9.973 5.369 1.00 0.58 C ATOM 382 O ARG A 26 -10.100 -10.900 5.859 1.00 0.65 O ATOM 383 CB ARG A 26 -10.168 -7.590 5.668 1.00 0.64 C ATOM 384 CG ARG A 26 -10.056 -7.283 4.183 1.00 0.59 C ATOM 385 CD ARG A 26 -11.093 -6.260 3.745 1.00 1.02 C ATOM 386 NE ARG A 26 -11.810 -6.686 2.546 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.798 -7.578 2.552 1.00 1.88 C ATOM 388 NH1 ARG A 26 -13.190 -8.137 3.690 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.397 -7.912 1.416 1.00 2.54 N ATOM 0 H ARG A 26 -7.714 -7.272 5.743 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.405 -8.877 7.201 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.191 -7.891 5.891 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.974 -6.679 6.234 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.057 -6.907 3.963 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -10.185 -8.201 3.610 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.805 -6.096 4.554 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.602 -5.306 3.554 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.538 -6.276 1.652 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.734 -7.884 4.566 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.948 -8.820 3.688 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -13.100 -7.485 0.538 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.154 -8.596 1.420 1.00 2.54 H new ATOM 403 N LEU A 27 -8.907 -10.031 4.161 1.00 0.51 N ATOM 404 CA LEU A 27 -9.049 -11.214 3.327 1.00 0.51 C ATOM 405 C LEU A 27 -8.356 -12.401 3.981 1.00 0.53 C ATOM 406 O LEU A 27 -8.852 -13.527 3.932 1.00 0.59 O ATOM 407 CB LEU A 27 -8.468 -10.964 1.932 1.00 0.47 C ATOM 408 CG LEU A 27 -9.496 -10.576 0.864 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.441 -9.082 0.587 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.261 -11.366 -0.415 1.00 1.35 C ATOM 0 H LEU A 27 -8.366 -9.276 3.739 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.111 -11.438 3.222 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.722 -10.172 2.002 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.948 -11.864 1.605 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.490 -10.819 1.240 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.178 -8.826 -0.174 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -9.660 -8.534 1.503 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.446 -8.814 0.233 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.000 -11.077 -1.162 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.261 -11.156 -0.794 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -9.353 -12.432 -0.206 1.00 1.35 H new ATOM 599 N GLU B 7 -6.291 -16.455 -1.109 1.00 0.60 N ATOM 600 CA GLU B 7 -4.863 -16.161 -1.067 1.00 0.59 C ATOM 601 C GLU B 7 -4.397 -15.580 -2.396 1.00 0.57 C ATOM 602 O GLU B 7 -3.440 -14.807 -2.448 1.00 0.53 O ATOM 603 CB GLU B 7 -4.069 -17.429 -0.741 1.00 0.75 C ATOM 604 CG GLU B 7 -2.918 -17.195 0.223 1.00 0.78 C ATOM 605 CD GLU B 7 -1.804 -18.210 0.059 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.031 -19.396 0.377 1.00 1.94 O ATOM 607 OE2 GLU B 7 -0.706 -17.819 -0.387 1.00 1.93 O ATOM 0 HA GLU B 7 -4.687 -15.423 -0.284 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -4.744 -18.171 -0.314 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -3.677 -17.850 -1.667 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.517 -16.193 0.068 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.292 -17.234 1.246 1.00 0.78 H new ATOM 614 N GLN B 8 -5.087 -15.951 -3.469 1.00 0.64 N ATOM 615 CA GLN B 8 -4.753 -15.457 -4.797 1.00 0.69 C ATOM 616 C GLN B 8 -5.250 -14.027 -4.964 1.00 0.63 C ATOM 617 O GLN B 8 -4.561 -13.175 -5.529 1.00 0.67 O ATOM 618 CB GLN B 8 -5.372 -16.357 -5.869 1.00 0.82 C ATOM 619 CG GLN B 8 -4.589 -16.379 -7.171 1.00 1.18 C ATOM 620 CD GLN B 8 -3.271 -17.120 -7.046 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.214 -18.220 -6.498 1.00 2.16 O ATOM 622 NE2 GLN B 8 -2.203 -16.518 -7.557 1.00 2.22 N ATOM 0 H GLN B 8 -5.880 -16.592 -3.444 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.669 -15.470 -4.912 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.444 -17.373 -5.481 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.389 -16.020 -6.072 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.194 -16.849 -7.947 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.397 -15.355 -7.493 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -2.296 -15.605 -8.003 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -1.289 -16.968 -7.504 1.00 2.22 H new ATOM 631 N LYS B 9 -6.451 -13.770 -4.455 1.00 0.57 N ATOM 632 CA LYS B 9 -7.048 -12.445 -4.533 1.00 0.58 C ATOM 633 C LYS B 9 -6.194 -11.427 -3.788 1.00 0.50 C ATOM 634 O LYS B 9 -5.965 -10.318 -4.273 1.00 0.59 O ATOM 635 CB LYS B 9 -8.463 -12.465 -3.953 1.00 0.64 C ATOM 636 CG LYS B 9 -9.426 -11.528 -4.665 1.00 1.01 C ATOM 637 CD LYS B 9 -10.796 -11.532 -4.005 1.00 1.26 C ATOM 638 CE LYS B 9 -11.384 -10.132 -3.931 1.00 1.86 C ATOM 639 NZ LYS B 9 -10.423 -9.155 -3.349 1.00 2.37 N ATOM 0 H LYS B 9 -7.030 -14.465 -3.983 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.100 -12.154 -5.582 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.853 -13.481 -4.004 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.418 -12.194 -2.898 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.021 -10.516 -4.660 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.523 -11.828 -5.709 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.469 -12.181 -4.565 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.716 -11.947 -3.000 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.672 -9.806 -4.930 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.292 -10.151 -3.328 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -10.938 -8.473 -2.756 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -9.723 -9.660 -2.768 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -9.936 -8.649 -4.116 1.00 2.37 H new ATOM 653 N ILE B 10 -5.722 -11.811 -2.606 1.00 0.41 N ATOM 654 CA ILE B 10 -4.889 -10.926 -1.802 1.00 0.38 C ATOM 655 C ILE B 10 -3.547 -10.681 -2.474 1.00 0.36 C ATOM 656 O ILE B 10 -3.061 -9.553 -2.504 1.00 0.37 O ATOM 657 CB ILE B 10 -4.638 -11.479 -0.389 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.207 -12.946 -0.438 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.877 -11.312 0.475 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.731 -13.475 0.897 1.00 1.11 C ATOM 0 H ILE B 10 -5.901 -12.723 -2.186 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.440 -9.990 -1.715 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.824 -10.907 0.057 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.045 -13.552 -0.783 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.408 -13.059 -1.171 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.682 -11.709 1.471 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.129 -10.254 0.548 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.710 -11.853 0.026 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.441 -14.520 0.792 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.874 -12.893 1.234 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.535 -13.394 1.628 1.00 1.11 H new ATOM 672 N ASP B 11 -2.953 -11.739 -3.021 1.00 0.39 N ATOM 673 CA ASP B 11 -1.667 -11.620 -3.702 1.00 0.47 C ATOM 674 C ASP B 11 -1.710 -10.463 -4.690 1.00 0.48 C ATOM 675 O ASP B 11 -0.726 -9.744 -4.879 1.00 0.52 O ATOM 676 CB ASP B 11 -1.324 -12.922 -4.429 1.00 0.58 C ATOM 677 CG ASP B 11 0.150 -13.264 -4.337 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.970 -12.330 -4.213 1.00 1.45 O ATOM 679 OD2 ASP B 11 0.485 -14.466 -4.388 1.00 1.51 O ATOM 0 H ASP B 11 -3.339 -12.683 -3.006 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.893 -11.425 -2.959 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.910 -13.737 -4.005 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.609 -12.836 -5.477 1.00 0.58 H new ATOM 684 N ASP B 12 -2.877 -10.272 -5.292 1.00 0.48 N ATOM 685 CA ASP B 12 -3.072 -9.185 -6.238 1.00 0.53 C ATOM 686 C ASP B 12 -2.972 -7.859 -5.504 1.00 0.49 C ATOM 687 O ASP B 12 -2.274 -6.938 -5.935 1.00 0.54 O ATOM 688 CB ASP B 12 -4.432 -9.307 -6.928 1.00 0.60 C ATOM 689 CG ASP B 12 -4.406 -8.790 -8.353 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.604 -7.572 -8.547 1.00 1.32 O ATOM 691 OD2 ASP B 12 -4.188 -9.603 -9.276 1.00 1.44 O ATOM 0 H ASP B 12 -3.700 -10.855 -5.141 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.299 -9.236 -7.004 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.743 -10.352 -6.929 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.177 -8.753 -6.357 1.00 0.60 H new ATOM 696 N ILE B 13 -3.658 -7.782 -4.371 1.00 0.43 N ATOM 697 CA ILE B 13 -3.636 -6.585 -3.549 1.00 0.44 C ATOM 698 C ILE B 13 -2.212 -6.292 -3.096 1.00 0.42 C ATOM 699 O ILE B 13 -1.752 -5.159 -3.174 1.00 0.45 O ATOM 700 CB ILE B 13 -4.542 -6.733 -2.310 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.947 -7.174 -2.730 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.599 -5.426 -1.532 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.928 -7.252 -1.581 1.00 0.50 C ATOM 0 H ILE B 13 -4.236 -8.537 -4.002 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.012 -5.761 -4.155 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.120 -7.499 -1.659 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.329 -6.477 -3.476 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.884 -8.151 -3.209 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.243 -5.549 -0.661 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.595 -5.153 -1.206 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.000 -4.639 -2.171 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.901 -7.571 -1.954 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.569 -7.971 -0.844 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.022 -6.271 -1.115 1.00 0.50 H new ATOM 715 N ASP B 14 -1.515 -7.330 -2.637 1.00 0.40 N ATOM 716 CA ASP B 14 -0.135 -7.190 -2.181 1.00 0.43 C ATOM 717 C ASP B 14 0.702 -6.433 -3.205 1.00 0.46 C ATOM 718 O ASP B 14 1.626 -5.701 -2.850 1.00 0.48 O ATOM 719 CB ASP B 14 0.480 -8.566 -1.922 1.00 0.44 C ATOM 720 CG ASP B 14 1.453 -8.556 -0.760 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.369 -7.632 0.077 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.300 -9.471 -0.686 1.00 1.32 O ATOM 0 H ASP B 14 -1.885 -8.278 -2.571 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.142 -6.621 -1.251 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.315 -9.284 -1.720 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.995 -8.905 -2.821 1.00 0.44 H new ATOM 727 N HIS B 15 0.366 -6.606 -4.479 1.00 0.47 N ATOM 728 CA HIS B 15 1.080 -5.930 -5.552 1.00 0.52 C ATOM 729 C HIS B 15 0.674 -4.465 -5.615 1.00 0.53 C ATOM 730 O HIS B 15 1.452 -3.609 -6.036 1.00 0.56 O ATOM 731 CB HIS B 15 0.793 -6.608 -6.891 1.00 0.56 C ATOM 732 CG HIS B 15 1.708 -6.168 -7.991 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.832 -5.399 -7.772 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.662 -6.392 -9.326 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.436 -5.168 -8.924 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.747 -5.760 -9.882 1.00 1.19 N ATOM 0 H HIS B 15 -0.396 -7.208 -4.792 1.00 0.47 H new ATOM 0 HA HIS B 15 2.149 -5.992 -5.348 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.878 -7.688 -6.768 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.237 -6.400 -7.181 1.00 0.56 H new ATOM 0 HD2 HIS B 15 0.912 -6.961 -9.855 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.340 -4.593 -9.059 1.00 1.12 H new ATOM 0 HE2 HIS B 15 2.982 -5.750 -10.874 1.00 1.19 H new ATOM 745 N GLU B 16 -0.554 -4.184 -5.191 1.00 0.52 N ATOM 746 CA GLU B 16 -1.068 -2.823 -5.198 1.00 0.56 C ATOM 747 C GLU B 16 -0.664 -2.079 -3.931 1.00 0.57 C ATOM 748 O GLU B 16 -0.424 -0.873 -3.958 1.00 0.64 O ATOM 749 CB GLU B 16 -2.591 -2.832 -5.336 1.00 0.58 C ATOM 750 CG GLU B 16 -3.102 -3.833 -6.360 1.00 0.59 C ATOM 751 CD GLU B 16 -4.590 -4.090 -6.234 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.148 -3.824 -5.148 1.00 1.99 O ATOM 753 OE2 GLU B 16 -5.198 -4.556 -7.220 1.00 2.03 O ATOM 0 H GLU B 16 -1.210 -4.882 -4.839 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.635 -2.304 -6.053 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.034 -3.058 -4.366 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.928 -1.834 -5.616 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.885 -3.464 -7.362 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.564 -4.774 -6.243 1.00 0.59 H new ATOM 760 N ILE B 17 -0.587 -2.808 -2.823 1.00 0.53 N ATOM 761 CA ILE B 17 -0.210 -2.223 -1.543 1.00 0.57 C ATOM 762 C ILE B 17 1.228 -1.721 -1.583 1.00 0.57 C ATOM 763 O ILE B 17 1.574 -0.733 -0.936 1.00 0.61 O ATOM 764 CB ILE B 17 -0.350 -3.243 -0.396 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.722 -3.917 -0.446 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.139 -2.564 0.948 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.731 -5.314 0.132 1.00 1.06 C ATOM 0 H ILE B 17 -0.782 -3.809 -2.787 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.886 -1.388 -1.360 1.00 0.57 H new ATOM 0 HB ILE B 17 0.416 -4.009 -0.519 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.439 -3.303 0.098 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.059 -3.959 -1.482 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.241 -3.299 1.747 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.859 -2.127 0.982 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.883 -1.779 1.080 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.736 -5.730 0.063 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.039 -5.944 -0.427 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.425 -5.277 1.177 1.00 1.06 H new ATOM 779 N ALA B 18 2.062 -2.415 -2.353 1.00 0.53 N ATOM 780 CA ALA B 18 3.467 -2.051 -2.488 1.00 0.55 C ATOM 781 C ALA B 18 3.648 -0.914 -3.487 1.00 0.55 C ATOM 782 O ALA B 18 4.497 -0.043 -3.302 1.00 0.57 O ATOM 783 CB ALA B 18 4.285 -3.263 -2.910 1.00 0.58 C ATOM 0 H ALA B 18 1.787 -3.235 -2.894 1.00 0.53 H new ATOM 0 HA ALA B 18 3.822 -1.704 -1.518 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.333 -2.979 -3.008 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.190 -4.046 -2.158 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.919 -3.634 -3.867 1.00 0.58 H new ATOM 789 N ASP B 19 2.845 -0.928 -4.547 1.00 0.55 N ATOM 790 CA ASP B 19 2.918 0.104 -5.576 1.00 0.57 C ATOM 791 C ASP B 19 2.798 1.494 -4.959 1.00 0.55 C ATOM 792 O ASP B 19 3.548 2.407 -5.306 1.00 0.57 O ATOM 793 CB ASP B 19 1.814 -0.102 -6.615 1.00 0.61 C ATOM 794 CG ASP B 19 2.265 0.258 -8.016 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.221 1.051 -8.147 1.00 1.58 O ATOM 796 OD2 ASP B 19 1.662 -0.251 -8.984 1.00 1.57 O ATOM 0 H ASP B 19 2.137 -1.642 -4.716 1.00 0.55 H new ATOM 0 HA ASP B 19 3.888 0.025 -6.067 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.491 -1.143 -6.596 1.00 0.61 H new ATOM 0 HB3 ASP B 19 0.949 0.505 -6.347 1.00 0.61 H new ATOM 801 N LEU B 20 1.851 1.645 -4.040 1.00 0.52 N ATOM 802 CA LEU B 20 1.633 2.921 -3.369 1.00 0.52 C ATOM 803 C LEU B 20 2.786 3.243 -2.425 1.00 0.50 C ATOM 804 O LEU B 20 3.342 4.341 -2.461 1.00 0.50 O ATOM 805 CB LEU B 20 0.313 2.898 -2.597 1.00 0.57 C ATOM 806 CG LEU B 20 -0.858 2.237 -3.327 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.158 2.499 -2.586 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.951 2.733 -4.765 1.00 0.62 C ATOM 0 H LEU B 20 1.222 0.899 -3.743 1.00 0.52 H new ATOM 0 HA LEU B 20 1.584 3.700 -4.130 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.472 2.377 -1.653 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.036 3.923 -2.353 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.683 1.161 -3.352 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.982 2.023 -3.117 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -2.091 2.090 -1.578 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.335 3.573 -2.530 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.791 2.249 -5.263 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -1.100 3.813 -4.769 1.00 0.62 H new ATOM 0 HD23 LEU B 20 -0.028 2.493 -5.293 1.00 0.62 H new ATOM 820 N GLN B 21 3.137 2.280 -1.578 1.00 0.51 N ATOM 821 CA GLN B 21 4.223 2.462 -0.620 1.00 0.52 C ATOM 822 C GLN B 21 5.515 2.868 -1.323 1.00 0.51 C ATOM 823 O GLN B 21 6.317 3.627 -0.778 1.00 0.51 O ATOM 824 CB GLN B 21 4.446 1.176 0.178 1.00 0.56 C ATOM 825 CG GLN B 21 4.836 1.417 1.626 1.00 0.88 C ATOM 826 CD GLN B 21 4.316 0.341 2.559 1.00 1.31 C ATOM 827 OE1 GLN B 21 3.571 0.622 3.497 1.00 1.98 O ATOM 828 NE2 GLN B 21 4.707 -0.903 2.304 1.00 1.93 N ATOM 0 H GLN B 21 2.686 1.366 -1.535 1.00 0.51 H new ATOM 0 HA GLN B 21 3.938 3.263 0.062 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.534 0.579 0.151 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.226 0.589 -0.306 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.922 1.464 1.702 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.452 2.386 1.945 1.00 0.88 H new ATOM 0 HE21 GLN B 21 5.326 -1.092 1.515 1.00 1.93 H new ATOM 0 HE22 GLN B 21 4.388 -1.669 2.897 1.00 1.93 H new ATOM 837 N ALA B 22 5.708 2.359 -2.534 1.00 0.52 N ATOM 838 CA ALA B 22 6.902 2.671 -3.311 1.00 0.55 C ATOM 839 C ALA B 22 6.882 4.117 -3.792 1.00 0.54 C ATOM 840 O ALA B 22 7.926 4.761 -3.902 1.00 0.62 O ATOM 841 CB ALA B 22 7.025 1.721 -4.493 1.00 0.60 C ATOM 0 H ALA B 22 5.054 1.729 -2.999 1.00 0.52 H new ATOM 0 HA ALA B 22 7.770 2.543 -2.664 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.921 1.965 -5.064 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.095 0.696 -4.130 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.148 1.821 -5.133 1.00 0.60 H new ATOM 847 N LYS B 23 5.687 4.622 -4.079 1.00 0.54 N ATOM 848 CA LYS B 23 5.530 5.993 -4.550 1.00 0.55 C ATOM 849 C LYS B 23 5.811 6.992 -3.431 1.00 0.49 C ATOM 850 O LYS B 23 6.309 8.090 -3.677 1.00 0.55 O ATOM 851 CB LYS B 23 4.117 6.206 -5.097 1.00 0.59 C ATOM 852 CG LYS B 23 3.950 5.757 -6.539 1.00 0.69 C ATOM 853 CD LYS B 23 2.640 5.011 -6.744 1.00 0.76 C ATOM 854 CE LYS B 23 1.573 5.912 -7.345 1.00 0.96 C ATOM 855 NZ LYS B 23 0.759 5.201 -8.369 1.00 1.43 N ATOM 0 H LYS B 23 4.813 4.103 -3.994 1.00 0.54 H new ATOM 0 HA LYS B 23 6.252 6.160 -5.349 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.408 5.663 -4.472 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.863 7.263 -5.022 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.982 6.625 -7.197 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.784 5.113 -6.819 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.806 4.155 -7.399 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.290 4.619 -5.789 1.00 0.76 H new ATOM 0 HE2 LYS B 23 0.920 6.280 -6.553 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.046 6.783 -7.798 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.043 5.849 -8.755 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 1.378 4.872 -9.137 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 0.287 4.384 -7.931 1.00 1.43 H new ATOM 869 N ARG B 24 5.485 6.605 -2.202 1.00 0.45 N ATOM 870 CA ARG B 24 5.700 7.469 -1.046 1.00 0.47 C ATOM 871 C ARG B 24 7.189 7.636 -0.753 1.00 0.52 C ATOM 872 O ARG B 24 7.661 8.745 -0.508 1.00 0.60 O ATOM 873 CB ARG B 24 4.993 6.891 0.181 1.00 0.55 C ATOM 874 CG ARG B 24 3.789 7.704 0.628 1.00 1.05 C ATOM 875 CD ARG B 24 3.545 7.567 2.123 1.00 1.09 C ATOM 876 NE ARG B 24 3.610 8.855 2.810 1.00 1.29 N ATOM 877 CZ ARG B 24 3.982 9.004 4.080 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.311 7.949 4.815 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.019 10.215 4.620 1.00 2.12 N ATOM 0 H ARG B 24 5.071 5.699 -1.981 1.00 0.45 H new ATOM 0 HA ARG B 24 5.283 8.450 -1.276 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.672 5.873 -0.041 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.705 6.828 1.004 1.00 0.55 H new ATOM 0 HG2 ARG B 24 3.945 8.754 0.379 1.00 1.05 H new ATOM 0 HG3 ARG B 24 2.904 7.375 0.083 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.567 7.116 2.291 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.285 6.891 2.550 1.00 1.09 H new ATOM 0 HE ARG B 24 3.355 9.691 2.285 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.280 7.014 4.408 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.595 8.073 5.787 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.763 11.030 4.063 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.304 10.331 5.593 1.00 2.12 H new ATOM 893 N THR B 25 7.920 6.526 -0.771 1.00 0.52 N ATOM 894 CA THR B 25 9.352 6.546 -0.496 1.00 0.60 C ATOM 895 C THR B 25 10.101 7.377 -1.530 1.00 0.61 C ATOM 896 O THR B 25 10.815 8.317 -1.182 1.00 0.67 O ATOM 897 CB THR B 25 9.909 5.124 -0.481 1.00 0.64 C ATOM 898 OG1 THR B 25 8.874 4.179 -0.279 1.00 0.70 O ATOM 899 CG2 THR B 25 10.953 4.902 0.592 1.00 0.75 C ATOM 0 H THR B 25 7.543 5.600 -0.974 1.00 0.52 H new ATOM 0 HA THR B 25 9.495 7.002 0.484 1.00 0.60 H new ATOM 0 HB THR B 25 10.379 4.989 -1.455 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.253 3.275 -0.275 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.307 3.872 0.548 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.790 5.581 0.431 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.514 5.093 1.571 1.00 0.75 H new ATOM 907 N ARG B 26 9.936 7.026 -2.802 1.00 0.61 N ATOM 908 CA ARG B 26 10.604 7.747 -3.882 1.00 0.68 C ATOM 909 C ARG B 26 10.395 9.246 -3.724 1.00 0.64 C ATOM 910 O ARG B 26 11.326 10.039 -3.878 1.00 0.71 O ATOM 911 CB ARG B 26 10.083 7.278 -5.244 1.00 0.72 C ATOM 912 CG ARG B 26 8.622 7.615 -5.493 1.00 0.67 C ATOM 913 CD ARG B 26 8.177 7.172 -6.878 1.00 1.10 C ATOM 914 NE ARG B 26 7.364 8.187 -7.543 1.00 1.56 N ATOM 915 CZ ARG B 26 7.081 8.176 -8.844 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.542 7.203 -9.621 1.00 2.60 N ATOM 917 NH2 ARG B 26 6.336 9.138 -9.370 1.00 2.89 N ATOM 0 H ARG B 26 9.349 6.251 -3.110 1.00 0.61 H new ATOM 0 HA ARG B 26 11.672 7.535 -3.830 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.689 7.730 -6.029 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.215 6.199 -5.321 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.002 7.131 -4.738 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.472 8.689 -5.388 1.00 0.67 H new ATOM 0 HD2 ARG B 26 9.054 6.953 -7.488 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.606 6.247 -6.797 1.00 1.10 H new ATOM 0 HE ARG B 26 6.991 8.949 -6.977 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.115 6.460 -9.222 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.323 7.199 -10.617 1.00 2.60 H new ATOM 0 HH21 ARG B 26 5.979 9.888 -8.778 1.00 2.89 H new ATOM 0 HH22 ARG B 26 6.120 9.128 -10.367 1.00 2.89 H new ATOM 931 N LEU B 27 9.168 9.626 -3.392 1.00 0.57 N ATOM 932 CA LEU B 27 8.838 11.027 -3.189 1.00 0.55 C ATOM 933 C LEU B 27 9.643 11.586 -2.024 1.00 0.56 C ATOM 934 O LEU B 27 10.128 12.715 -2.077 1.00 0.61 O ATOM 935 CB LEU B 27 7.341 11.192 -2.926 1.00 0.51 C ATOM 936 CG LEU B 27 6.479 11.353 -4.179 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.102 10.745 -3.960 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.361 12.821 -4.558 1.00 1.34 C ATOM 0 H LEU B 27 8.387 8.983 -3.258 1.00 0.57 H new ATOM 0 HA LEU B 27 9.091 11.581 -4.093 1.00 0.55 H new ATOM 0 HB2 LEU B 27 6.987 10.324 -2.369 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.193 12.063 -2.287 1.00 0.51 H new ATOM 0 HG LEU B 27 6.961 10.823 -5.001 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.502 10.869 -4.862 1.00 1.38 H new ATOM 0 HD12 LEU B 27 5.205 9.683 -3.735 1.00 1.38 H new ATOM 0 HD13 LEU B 27 4.611 11.247 -3.126 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.744 12.918 -5.452 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.901 13.373 -3.738 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.353 13.226 -4.756 1.00 1.34 H new ATOM 950 N VAL B 28 9.801 10.776 -0.977 1.00 0.57 N ATOM 951 CA VAL B 28 10.567 11.189 0.189 1.00 0.63 C ATOM 952 C VAL B 28 12.021 11.416 -0.193 1.00 0.73 C ATOM 953 O VAL B 28 12.631 12.411 0.197 1.00 0.79 O ATOM 954 CB VAL B 28 10.505 10.143 1.315 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.171 10.673 2.576 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.064 9.736 1.594 1.00 0.63 C ATOM 0 H VAL B 28 9.409 9.836 -0.916 1.00 0.57 H new ATOM 0 HA VAL B 28 10.124 12.116 0.554 1.00 0.63 H new ATOM 0 HB VAL B 28 11.050 9.257 0.989 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.117 9.918 3.361 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.215 10.904 2.366 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.659 11.577 2.906 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.043 8.996 2.394 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.490 10.612 1.896 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.626 9.308 0.692 1.00 0.63 H new ATOM 966 N GLN B 29 12.564 10.490 -0.977 1.00 0.80 N ATOM 967 CA GLN B 29 13.943 10.593 -1.436 1.00 0.92 C ATOM 968 C GLN B 29 14.179 11.957 -2.074 1.00 0.94 C ATOM 969 O GLN B 29 15.292 12.483 -2.055 1.00 1.02 O ATOM 970 CB GLN B 29 14.258 9.481 -2.438 1.00 1.05 C ATOM 971 CG GLN B 29 13.952 8.086 -1.915 1.00 1.34 C ATOM 972 CD GLN B 29 15.191 7.365 -1.422 1.00 1.63 C ATOM 973 OE1 GLN B 29 16.281 7.532 -1.969 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.029 6.553 -0.382 1.00 1.99 N ATOM 0 H GLN B 29 12.070 9.661 -1.307 1.00 0.80 H new ATOM 0 HA GLN B 29 14.606 10.483 -0.578 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.685 9.652 -3.350 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.312 9.535 -2.709 1.00 1.05 H new ATOM 0 HG2 GLN B 29 13.229 8.157 -1.102 1.00 1.34 H new ATOM 0 HG3 GLN B 29 13.485 7.499 -2.706 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.107 6.444 0.041 1.00 1.99 H new ATOM 0 HE22 GLN B 29 15.826 6.039 -0.007 1.00 1.99 H new ATOM 983 N GLN B 30 13.112 12.526 -2.630 1.00 0.93 N ATOM 984 CA GLN B 30 13.185 13.835 -3.262 1.00 1.05 C ATOM 985 C GLN B 30 13.205 14.939 -2.207 1.00 1.03 C ATOM 986 O GLN B 30 13.803 15.995 -2.413 1.00 1.16 O ATOM 987 CB GLN B 30 12.001 14.036 -4.208 1.00 1.14 C ATOM 988 CG GLN B 30 11.776 12.870 -5.157 1.00 1.56 C ATOM 989 CD GLN B 30 11.178 13.303 -6.482 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.148 14.490 -6.803 1.00 2.32 O ATOM 991 NE2 GLN B 30 10.697 12.338 -7.257 1.00 2.39 N ATOM 0 H GLN B 30 12.186 12.098 -2.654 1.00 0.93 H new ATOM 0 HA GLN B 30 14.109 13.886 -3.838 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.098 14.193 -3.618 1.00 1.14 H new ATOM 0 HB3 GLN B 30 12.162 14.943 -4.791 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.725 12.366 -5.339 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.115 12.144 -4.684 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.743 11.366 -6.950 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.281 12.568 -8.160 1.00 2.39 H new ATOM 1000 N HIS B 31 12.552 14.687 -1.073 1.00 0.92 N ATOM 1001 CA HIS B 31 12.507 15.665 0.013 1.00 1.01 C ATOM 1002 C HIS B 31 12.726 14.992 1.368 1.00 1.11 C ATOM 1003 O HIS B 31 11.876 15.066 2.255 1.00 1.33 O ATOM 1004 CB HIS B 31 11.173 16.421 0.006 1.00 1.26 C ATOM 1005 CG HIS B 31 9.996 15.571 0.370 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.562 14.523 -0.407 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.155 15.622 1.431 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.507 13.968 0.156 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.240 14.611 1.276 1.00 3.18 N ATOM 0 H HIS B 31 12.050 13.820 -0.883 1.00 0.92 H new ATOM 0 HA HIS B 31 13.314 16.380 -0.148 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.236 17.256 0.703 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.011 16.845 -0.985 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.990 14.222 -1.283 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.197 16.328 2.248 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.954 13.127 -0.235 1.00 2.71 H new