USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= -0.311 K(o=-0.31,f=-2.9!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0922 K(o=-0.092,f=-0.63) USER MOD Single : A 21 GLN : amide:sc= -0.121 K(o=-0.12,f=-2.1!) USER MOD Single : A 23 LYS NZ :NH3+ 145:sc= 0.00529 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.288 USER MOD Single : B 8 GLN : amide:sc= -0.259 K(o=-0.26,f=-2.6!) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.111 K(o=-0.11,f=-0.61) USER MOD Single : B 21 GLN : amide:sc= 0 K(o=0,f=-0.5) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.217 USER MOD Single : B 29 GLN : amide:sc= -0.0676 X(o=-0.068,f=0) USER MOD Single : B 30 GLN : amide:sc= -0.311 K(o=-0.31,f=-2.2!) USER MOD Single : B 31 HIS : no HE2:sc= -1.94! C(o=-1.9!,f=-11!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.881 16.572 0.676 1.00 0.67 N ATOM 72 CA GLU A 7 5.396 15.925 1.891 1.00 0.67 C ATOM 73 C GLU A 7 3.876 15.809 1.871 1.00 0.62 C ATOM 74 O GLU A 7 3.304 14.896 2.466 1.00 0.62 O ATOM 75 CB GLU A 7 5.843 16.709 3.126 1.00 0.77 C ATOM 76 CG GLU A 7 5.944 15.860 4.382 1.00 0.93 C ATOM 77 CD GLU A 7 6.502 16.630 5.563 1.00 1.45 C ATOM 78 OE1 GLU A 7 5.819 17.559 6.043 1.00 2.04 O ATOM 79 OE2 GLU A 7 7.624 16.305 6.007 1.00 2.17 O ATOM 0 HA GLU A 7 5.821 14.922 1.935 1.00 0.67 H new ATOM 0 HB2 GLU A 7 6.813 17.164 2.926 1.00 0.77 H new ATOM 0 HB3 GLU A 7 5.140 17.523 3.303 1.00 0.77 H new ATOM 0 HG2 GLU A 7 4.956 15.476 4.637 1.00 0.93 H new ATOM 0 HG3 GLU A 7 6.579 14.997 4.183 1.00 0.93 H new ATOM 86 N GLN A 8 3.229 16.737 1.176 1.00 0.60 N ATOM 87 CA GLN A 8 1.778 16.734 1.068 1.00 0.57 C ATOM 88 C GLN A 8 1.324 15.675 0.072 1.00 0.54 C ATOM 89 O GLN A 8 0.353 14.954 0.308 1.00 0.55 O ATOM 90 CB GLN A 8 1.276 18.112 0.634 1.00 0.60 C ATOM 91 CG GLN A 8 -0.183 18.364 0.976 1.00 0.73 C ATOM 92 CD GLN A 8 -0.430 19.774 1.476 1.00 1.53 C ATOM 93 OE1 GLN A 8 0.499 20.571 1.605 1.00 2.37 O ATOM 94 NE2 GLN A 8 -1.688 20.088 1.762 1.00 2.10 N ATOM 0 H GLN A 8 3.688 17.501 0.679 1.00 0.60 H new ATOM 0 HA GLN A 8 1.358 16.499 2.046 1.00 0.57 H new ATOM 0 HB2 GLN A 8 1.889 18.879 1.108 1.00 0.60 H new ATOM 0 HB3 GLN A 8 1.411 18.216 -0.443 1.00 0.60 H new ATOM 0 HG2 GLN A 8 -0.796 18.183 0.093 1.00 0.73 H new ATOM 0 HG3 GLN A 8 -0.502 17.652 1.737 1.00 0.73 H new ATOM 0 HE21 GLN A 8 -2.427 19.395 1.640 1.00 2.10 H new ATOM 0 HE22 GLN A 8 -1.916 21.022 2.104 1.00 2.10 H new ATOM 103 N LYS A 9 2.044 15.585 -1.040 1.00 0.53 N ATOM 104 CA LYS A 9 1.730 14.614 -2.078 1.00 0.52 C ATOM 105 C LYS A 9 1.865 13.193 -1.544 1.00 0.48 C ATOM 106 O LYS A 9 1.063 12.317 -1.871 1.00 0.49 O ATOM 107 CB LYS A 9 2.649 14.811 -3.287 1.00 0.52 C ATOM 108 CG LYS A 9 1.958 15.459 -4.476 1.00 0.87 C ATOM 109 CD LYS A 9 2.965 15.959 -5.499 1.00 1.16 C ATOM 110 CE LYS A 9 3.248 14.910 -6.562 1.00 1.54 C ATOM 111 NZ LYS A 9 2.366 15.070 -7.751 1.00 2.13 N ATOM 0 H LYS A 9 2.851 16.175 -1.245 1.00 0.53 H new ATOM 0 HA LYS A 9 0.698 14.770 -2.391 1.00 0.52 H new ATOM 0 HB2 LYS A 9 3.498 15.427 -2.991 1.00 0.52 H new ATOM 0 HB3 LYS A 9 3.047 13.843 -3.592 1.00 0.52 H new ATOM 0 HG2 LYS A 9 1.287 14.739 -4.945 1.00 0.87 H new ATOM 0 HG3 LYS A 9 1.343 16.291 -4.132 1.00 0.87 H new ATOM 0 HD2 LYS A 9 2.585 16.865 -5.972 1.00 1.16 H new ATOM 0 HD3 LYS A 9 3.894 16.228 -4.995 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.291 14.980 -6.872 1.00 1.54 H new ATOM 0 HE3 LYS A 9 3.107 13.916 -6.137 1.00 1.54 H new ATOM 0 HZ1 LYS A 9 2.591 14.335 -8.452 1.00 2.13 H new ATOM 0 HZ2 LYS A 9 1.372 14.978 -7.461 1.00 2.13 H new ATOM 0 HZ3 LYS A 9 2.518 16.009 -8.172 1.00 2.13 H new ATOM 125 N ILE A 10 2.881 12.970 -0.718 1.00 0.47 N ATOM 126 CA ILE A 10 3.108 11.652 -0.143 1.00 0.45 C ATOM 127 C ILE A 10 2.045 11.311 0.889 1.00 0.45 C ATOM 128 O ILE A 10 1.529 10.197 0.907 1.00 0.44 O ATOM 129 CB ILE A 10 4.490 11.525 0.518 1.00 0.45 C ATOM 130 CG1 ILE A 10 4.762 12.694 1.465 1.00 0.49 C ATOM 131 CG2 ILE A 10 5.579 11.425 -0.537 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.992 12.494 2.324 1.00 0.50 C ATOM 0 H ILE A 10 3.556 13.680 -0.434 1.00 0.47 H new ATOM 0 HA ILE A 10 3.057 10.953 -0.977 1.00 0.45 H new ATOM 0 HB ILE A 10 4.495 10.609 1.110 1.00 0.45 H new ATOM 0 HG12 ILE A 10 4.880 13.606 0.880 1.00 0.49 H new ATOM 0 HG13 ILE A 10 3.896 12.839 2.111 1.00 0.49 H new ATOM 0 HG21 ILE A 10 6.550 11.336 -0.050 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.403 10.548 -1.159 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.566 12.320 -1.159 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.128 13.360 2.972 1.00 0.50 H new ATOM 0 HD12 ILE A 10 5.868 11.599 2.934 1.00 0.50 H new ATOM 0 HD13 ILE A 10 6.867 12.379 1.685 1.00 0.50 H new ATOM 144 N ASP A 11 1.709 12.275 1.744 1.00 0.48 N ATOM 145 CA ASP A 11 0.693 12.057 2.769 1.00 0.50 C ATOM 146 C ASP A 11 -0.555 11.455 2.139 1.00 0.49 C ATOM 147 O ASP A 11 -1.242 10.623 2.738 1.00 0.49 O ATOM 148 CB ASP A 11 0.348 13.372 3.471 1.00 0.54 C ATOM 149 CG ASP A 11 0.093 13.186 4.954 1.00 0.90 C ATOM 150 OD1 ASP A 11 -1.003 12.705 5.312 1.00 1.57 O ATOM 151 OD2 ASP A 11 0.988 13.522 5.757 1.00 1.55 O ATOM 0 H ASP A 11 2.122 13.207 1.747 1.00 0.48 H new ATOM 0 HA ASP A 11 1.088 11.364 3.512 1.00 0.50 H new ATOM 0 HB2 ASP A 11 1.165 14.080 3.332 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.535 13.809 3.005 1.00 0.54 H new ATOM 156 N ASP A 12 -0.818 11.864 0.905 1.00 0.49 N ATOM 157 CA ASP A 12 -1.962 11.353 0.166 1.00 0.50 C ATOM 158 C ASP A 12 -1.747 9.879 -0.126 1.00 0.47 C ATOM 159 O ASP A 12 -2.623 9.044 0.108 1.00 0.47 O ATOM 160 CB ASP A 12 -2.151 12.133 -1.138 1.00 0.53 C ATOM 161 CG ASP A 12 -3.503 12.817 -1.212 1.00 0.97 C ATOM 162 OD1 ASP A 12 -3.795 13.650 -0.329 1.00 1.59 O ATOM 163 OD2 ASP A 12 -4.268 12.519 -2.153 1.00 1.72 O ATOM 0 H ASP A 12 -0.256 12.546 0.397 1.00 0.49 H new ATOM 0 HA ASP A 12 -2.863 11.477 0.766 1.00 0.50 H new ATOM 0 HB2 ASP A 12 -1.363 12.881 -1.228 1.00 0.53 H new ATOM 0 HB3 ASP A 12 -2.044 11.453 -1.983 1.00 0.53 H new ATOM 168 N ILE A 13 -0.555 9.565 -0.616 1.00 0.45 N ATOM 169 CA ILE A 13 -0.196 8.193 -0.920 1.00 0.43 C ATOM 170 C ILE A 13 -0.279 7.337 0.337 1.00 0.42 C ATOM 171 O ILE A 13 -0.858 6.259 0.320 1.00 0.41 O ATOM 172 CB ILE A 13 1.226 8.099 -1.505 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.383 9.068 -2.679 1.00 0.45 C ATOM 174 CG2 ILE A 13 1.531 6.672 -1.940 1.00 0.41 C ATOM 175 CD1 ILE A 13 2.739 8.997 -3.348 1.00 0.48 C ATOM 0 H ILE A 13 0.179 10.246 -0.811 1.00 0.45 H new ATOM 0 HA ILE A 13 -0.902 7.826 -1.665 1.00 0.43 H new ATOM 0 HB ILE A 13 1.940 8.379 -0.730 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.611 8.857 -3.419 1.00 0.45 H new ATOM 0 HG13 ILE A 13 1.215 10.085 -2.324 1.00 0.45 H new ATOM 0 HG21 ILE A 13 2.540 6.625 -2.351 1.00 0.41 H new ATOM 0 HG22 ILE A 13 1.458 6.006 -1.080 1.00 0.41 H new ATOM 0 HG23 ILE A 13 0.814 6.363 -2.701 1.00 0.41 H new ATOM 0 HD11 ILE A 13 2.777 9.711 -4.170 1.00 0.48 H new ATOM 0 HD12 ILE A 13 3.516 9.238 -2.622 1.00 0.48 H new ATOM 0 HD13 ILE A 13 2.902 7.991 -3.734 1.00 0.48 H new ATOM 187 N ASP A 14 0.294 7.836 1.431 1.00 0.43 N ATOM 188 CA ASP A 14 0.279 7.121 2.705 1.00 0.43 C ATOM 189 C ASP A 14 -1.124 6.633 3.044 1.00 0.43 C ATOM 190 O ASP A 14 -1.295 5.580 3.658 1.00 0.43 O ATOM 191 CB ASP A 14 0.799 8.024 3.825 1.00 0.46 C ATOM 192 CG ASP A 14 1.636 7.266 4.837 1.00 0.48 C ATOM 193 OD1 ASP A 14 2.192 6.208 4.474 1.00 1.17 O ATOM 194 OD2 ASP A 14 1.736 7.731 5.992 1.00 1.24 O ATOM 0 H ASP A 14 0.775 8.735 1.460 1.00 0.43 H new ATOM 0 HA ASP A 14 0.931 6.253 2.611 1.00 0.43 H new ATOM 0 HB2 ASP A 14 1.396 8.827 3.393 1.00 0.46 H new ATOM 0 HB3 ASP A 14 -0.045 8.491 4.333 1.00 0.46 H new ATOM 199 N HIS A 15 -2.127 7.399 2.629 1.00 0.45 N ATOM 200 CA HIS A 15 -3.512 7.034 2.883 1.00 0.47 C ATOM 201 C HIS A 15 -3.939 5.910 1.949 1.00 0.45 C ATOM 202 O HIS A 15 -4.807 5.102 2.283 1.00 0.46 O ATOM 203 CB HIS A 15 -4.424 8.246 2.691 1.00 0.50 C ATOM 204 CG HIS A 15 -5.766 8.093 3.335 1.00 0.55 C ATOM 205 ND1 HIS A 15 -6.117 6.996 4.094 1.00 0.59 N ATOM 206 CD2 HIS A 15 -6.849 8.908 3.332 1.00 0.67 C ATOM 207 CE1 HIS A 15 -7.356 7.142 4.529 1.00 0.64 C ATOM 208 NE2 HIS A 15 -7.822 8.293 4.081 1.00 0.71 N ATOM 0 H HIS A 15 -2.006 8.273 2.117 1.00 0.45 H new ATOM 0 HA HIS A 15 -3.597 6.689 3.914 1.00 0.47 H new ATOM 0 HB2 HIS A 15 -3.932 9.129 3.100 1.00 0.50 H new ATOM 0 HB3 HIS A 15 -4.560 8.423 1.624 1.00 0.50 H new ATOM 0 HD2 HIS A 15 -6.931 9.863 2.834 1.00 0.67 H new ATOM 0 HE1 HIS A 15 -7.896 6.439 5.146 1.00 0.64 H new ATOM 0 HE2 HIS A 15 -8.754 8.665 4.262 1.00 0.71 H new ATOM 217 N GLU A 16 -3.321 5.867 0.775 1.00 0.44 N ATOM 218 CA GLU A 16 -3.635 4.848 -0.213 1.00 0.43 C ATOM 219 C GLU A 16 -2.844 3.570 0.045 1.00 0.41 C ATOM 220 O GLU A 16 -3.335 2.468 -0.191 1.00 0.42 O ATOM 221 CB GLU A 16 -3.343 5.369 -1.621 1.00 0.44 C ATOM 222 CG GLU A 16 -3.804 6.799 -1.845 1.00 0.47 C ATOM 223 CD GLU A 16 -3.197 7.419 -3.089 1.00 1.26 C ATOM 224 OE1 GLU A 16 -3.332 6.821 -4.177 1.00 2.04 O ATOM 225 OE2 GLU A 16 -2.587 8.503 -2.974 1.00 1.99 O ATOM 0 H GLU A 16 -2.599 6.527 0.486 1.00 0.44 H new ATOM 0 HA GLU A 16 -4.697 4.615 -0.131 1.00 0.43 H new ATOM 0 HB2 GLU A 16 -2.271 5.308 -1.808 1.00 0.44 H new ATOM 0 HB3 GLU A 16 -3.831 4.720 -2.348 1.00 0.44 H new ATOM 0 HG2 GLU A 16 -4.891 6.818 -1.927 1.00 0.47 H new ATOM 0 HG3 GLU A 16 -3.540 7.402 -0.977 1.00 0.47 H new ATOM 232 N ILE A 17 -1.620 3.728 0.533 1.00 0.40 N ATOM 233 CA ILE A 17 -0.754 2.593 0.826 1.00 0.39 C ATOM 234 C ILE A 17 -1.344 1.740 1.942 1.00 0.39 C ATOM 235 O ILE A 17 -1.181 0.520 1.963 1.00 0.39 O ATOM 236 CB ILE A 17 0.655 3.058 1.245 1.00 0.39 C ATOM 237 CG1 ILE A 17 1.194 4.089 0.254 1.00 0.39 C ATOM 238 CG2 ILE A 17 1.600 1.869 1.342 1.00 0.40 C ATOM 239 CD1 ILE A 17 2.186 5.052 0.865 1.00 0.41 C ATOM 0 H ILE A 17 -1.203 4.637 0.735 1.00 0.40 H new ATOM 0 HA ILE A 17 -0.677 2.002 -0.086 1.00 0.39 H new ATOM 0 HB ILE A 17 0.586 3.526 2.227 1.00 0.39 H new ATOM 0 HG12 ILE A 17 1.670 3.568 -0.577 1.00 0.39 H new ATOM 0 HG13 ILE A 17 0.359 4.654 -0.160 1.00 0.39 H new ATOM 0 HG21 ILE A 17 2.590 2.215 1.639 1.00 0.40 H new ATOM 0 HG22 ILE A 17 1.224 1.165 2.084 1.00 0.40 H new ATOM 0 HG23 ILE A 17 1.664 1.375 0.373 1.00 0.40 H new ATOM 0 HD11 ILE A 17 2.526 5.755 0.105 1.00 0.41 H new ATOM 0 HD12 ILE A 17 1.708 5.600 1.677 1.00 0.41 H new ATOM 0 HD13 ILE A 17 3.040 4.497 1.254 1.00 0.41 H new ATOM 251 N ALA A 18 -2.029 2.398 2.872 1.00 0.40 N ATOM 252 CA ALA A 18 -2.647 1.715 4.000 1.00 0.42 C ATOM 253 C ALA A 18 -3.963 1.059 3.595 1.00 0.42 C ATOM 254 O ALA A 18 -4.283 -0.041 4.046 1.00 0.43 O ATOM 255 CB ALA A 18 -2.872 2.692 5.145 1.00 0.45 C ATOM 0 H ALA A 18 -2.170 3.408 2.865 1.00 0.40 H new ATOM 0 HA ALA A 18 -1.970 0.928 4.332 1.00 0.42 H new ATOM 0 HB1 ALA A 18 -3.335 2.170 5.983 1.00 0.45 H new ATOM 0 HB2 ALA A 18 -1.916 3.109 5.461 1.00 0.45 H new ATOM 0 HB3 ALA A 18 -3.527 3.497 4.813 1.00 0.45 H new ATOM 261 N ASP A 19 -4.723 1.739 2.741 1.00 0.43 N ATOM 262 CA ASP A 19 -6.005 1.218 2.277 1.00 0.44 C ATOM 263 C ASP A 19 -5.843 -0.177 1.681 1.00 0.42 C ATOM 264 O ASP A 19 -6.633 -1.079 1.961 1.00 0.43 O ATOM 265 CB ASP A 19 -6.616 2.161 1.239 1.00 0.46 C ATOM 266 CG ASP A 19 -8.121 2.277 1.379 1.00 0.84 C ATOM 267 OD1 ASP A 19 -8.583 2.798 2.415 1.00 1.51 O ATOM 268 OD2 ASP A 19 -8.838 1.846 0.451 1.00 1.54 O ATOM 0 H ASP A 19 -4.474 2.650 2.357 1.00 0.43 H new ATOM 0 HA ASP A 19 -6.673 1.151 3.135 1.00 0.44 H new ATOM 0 HB2 ASP A 19 -6.167 3.149 1.341 1.00 0.46 H new ATOM 0 HB3 ASP A 19 -6.373 1.802 0.239 1.00 0.46 H new ATOM 273 N LEU A 20 -4.812 -0.347 0.861 1.00 0.41 N ATOM 274 CA LEU A 20 -4.546 -1.633 0.226 1.00 0.40 C ATOM 275 C LEU A 20 -4.133 -2.676 1.259 1.00 0.40 C ATOM 276 O LEU A 20 -4.696 -3.770 1.309 1.00 0.41 O ATOM 277 CB LEU A 20 -3.454 -1.488 -0.835 1.00 0.40 C ATOM 278 CG LEU A 20 -3.599 -0.278 -1.760 1.00 0.40 C ATOM 279 CD1 LEU A 20 -2.639 -0.391 -2.933 1.00 0.43 C ATOM 280 CD2 LEU A 20 -5.033 -0.140 -2.253 1.00 0.45 C ATOM 0 H LEU A 20 -4.147 0.388 0.620 1.00 0.41 H new ATOM 0 HA LEU A 20 -5.465 -1.968 -0.254 1.00 0.40 H new ATOM 0 HB2 LEU A 20 -2.488 -1.427 -0.333 1.00 0.40 H new ATOM 0 HB3 LEU A 20 -3.440 -2.391 -1.445 1.00 0.40 H new ATOM 0 HG LEU A 20 -3.350 0.618 -1.192 1.00 0.40 H new ATOM 0 HD11 LEU A 20 -2.754 0.477 -3.582 1.00 0.43 H new ATOM 0 HD12 LEU A 20 -1.615 -0.434 -2.562 1.00 0.43 H new ATOM 0 HD13 LEU A 20 -2.859 -1.297 -3.497 1.00 0.43 H new ATOM 0 HD21 LEU A 20 -5.110 0.727 -2.909 1.00 0.45 H new ATOM 0 HD22 LEU A 20 -5.317 -1.037 -2.803 1.00 0.45 H new ATOM 0 HD23 LEU A 20 -5.700 -0.011 -1.401 1.00 0.45 H new ATOM 292 N GLN A 21 -3.143 -2.333 2.077 1.00 0.39 N ATOM 293 CA GLN A 21 -2.648 -3.242 3.107 1.00 0.40 C ATOM 294 C GLN A 21 -3.789 -3.779 3.967 1.00 0.42 C ATOM 295 O GLN A 21 -3.751 -4.921 4.424 1.00 0.44 O ATOM 296 CB GLN A 21 -1.620 -2.532 3.991 1.00 0.42 C ATOM 297 CG GLN A 21 -0.594 -3.470 4.605 1.00 0.48 C ATOM 298 CD GLN A 21 -0.004 -2.927 5.892 1.00 1.04 C ATOM 299 OE1 GLN A 21 -0.460 -1.910 6.417 1.00 1.77 O ATOM 300 NE2 GLN A 21 1.015 -3.604 6.408 1.00 1.73 N ATOM 0 H GLN A 21 -2.667 -1.431 2.047 1.00 0.39 H new ATOM 0 HA GLN A 21 -2.172 -4.085 2.607 1.00 0.40 H new ATOM 0 HB2 GLN A 21 -1.102 -1.779 3.398 1.00 0.42 H new ATOM 0 HB3 GLN A 21 -2.142 -2.005 4.790 1.00 0.42 H new ATOM 0 HG2 GLN A 21 -1.061 -4.435 4.803 1.00 0.48 H new ATOM 0 HG3 GLN A 21 0.208 -3.645 3.888 1.00 0.48 H new ATOM 0 HE21 GLN A 21 1.360 -4.442 5.939 1.00 1.73 H new ATOM 0 HE22 GLN A 21 1.452 -3.287 7.273 1.00 1.73 H new ATOM 309 N ALA A 22 -4.803 -2.948 4.184 1.00 0.44 N ATOM 310 CA ALA A 22 -5.954 -3.341 4.988 1.00 0.48 C ATOM 311 C ALA A 22 -6.809 -4.370 4.257 1.00 0.46 C ATOM 312 O ALA A 22 -7.398 -5.255 4.876 1.00 0.47 O ATOM 313 CB ALA A 22 -6.787 -2.120 5.348 1.00 0.55 C ATOM 0 H ALA A 22 -4.851 -1.999 3.814 1.00 0.44 H new ATOM 0 HA ALA A 22 -5.586 -3.800 5.906 1.00 0.48 H new ATOM 0 HB1 ALA A 22 -7.643 -2.428 5.948 1.00 0.55 H new ATOM 0 HB2 ALA A 22 -6.177 -1.419 5.918 1.00 0.55 H new ATOM 0 HB3 ALA A 22 -7.138 -1.637 4.436 1.00 0.55 H new ATOM 319 N LYS A 23 -6.872 -4.245 2.936 1.00 0.45 N ATOM 320 CA LYS A 23 -7.657 -5.163 2.118 1.00 0.46 C ATOM 321 C LYS A 23 -7.044 -6.561 2.119 1.00 0.42 C ATOM 322 O LYS A 23 -7.757 -7.561 2.047 1.00 0.45 O ATOM 323 CB LYS A 23 -7.755 -4.641 0.684 1.00 0.48 C ATOM 324 CG LYS A 23 -8.976 -3.766 0.438 1.00 0.67 C ATOM 325 CD LYS A 23 -8.583 -2.348 0.049 1.00 1.04 C ATOM 326 CE LYS A 23 -8.848 -2.078 -1.424 1.00 1.41 C ATOM 327 NZ LYS A 23 -9.412 -0.718 -1.646 1.00 2.00 N ATOM 0 H LYS A 23 -6.389 -3.517 2.409 1.00 0.45 H new ATOM 0 HA LYS A 23 -8.657 -5.226 2.548 1.00 0.46 H new ATOM 0 HB2 LYS A 23 -6.856 -4.070 0.451 1.00 0.48 H new ATOM 0 HB3 LYS A 23 -7.781 -5.488 -0.002 1.00 0.48 H new ATOM 0 HG2 LYS A 23 -9.585 -4.205 -0.353 1.00 0.67 H new ATOM 0 HG3 LYS A 23 -9.592 -3.739 1.337 1.00 0.67 H new ATOM 0 HD2 LYS A 23 -9.141 -1.636 0.656 1.00 1.04 H new ATOM 0 HD3 LYS A 23 -7.526 -2.191 0.264 1.00 1.04 H new ATOM 0 HE2 LYS A 23 -7.919 -2.182 -1.985 1.00 1.41 H new ATOM 0 HE3 LYS A 23 -9.540 -2.826 -1.812 1.00 1.41 H new ATOM 0 HZ1 LYS A 23 -9.052 -0.335 -2.544 1.00 2.00 H new ATOM 0 HZ2 LYS A 23 -10.450 -0.775 -1.685 1.00 2.00 H new ATOM 0 HZ3 LYS A 23 -9.129 -0.093 -0.865 1.00 2.00 H new ATOM 341 N ARG A 24 -5.719 -6.621 2.194 1.00 0.39 N ATOM 342 CA ARG A 24 -5.012 -7.898 2.197 1.00 0.39 C ATOM 343 C ARG A 24 -5.211 -8.639 3.517 1.00 0.41 C ATOM 344 O ARG A 24 -5.501 -9.834 3.530 1.00 0.45 O ATOM 345 CB ARG A 24 -3.519 -7.675 1.950 1.00 0.39 C ATOM 346 CG ARG A 24 -3.064 -8.102 0.566 1.00 0.80 C ATOM 347 CD ARG A 24 -1.598 -8.505 0.559 1.00 0.50 C ATOM 348 NE ARG A 24 -1.413 -9.894 0.145 1.00 0.43 N ATOM 349 CZ ARG A 24 -0.394 -10.659 0.533 1.00 0.54 C ATOM 350 NH1 ARG A 24 0.545 -10.172 1.336 1.00 0.77 N ATOM 351 NH2 ARG A 24 -0.311 -11.913 0.113 1.00 0.60 N ATOM 0 H ARG A 24 -5.113 -5.803 2.253 1.00 0.39 H new ATOM 0 HA ARG A 24 -5.425 -8.510 1.395 1.00 0.39 H new ATOM 0 HB2 ARG A 24 -3.290 -6.619 2.089 1.00 0.39 H new ATOM 0 HB3 ARG A 24 -2.949 -8.226 2.698 1.00 0.39 H new ATOM 0 HG2 ARG A 24 -3.674 -8.938 0.224 1.00 0.80 H new ATOM 0 HG3 ARG A 24 -3.221 -7.284 -0.138 1.00 0.80 H new ATOM 0 HD2 ARG A 24 -1.045 -7.850 -0.114 1.00 0.50 H new ATOM 0 HD3 ARG A 24 -1.179 -8.365 1.555 1.00 0.50 H new ATOM 0 HE ARG A 24 -2.107 -10.303 -0.480 1.00 0.43 H new ATOM 0 HH11 ARG A 24 0.489 -9.206 1.660 1.00 0.77 H new ATOM 0 HH12 ARG A 24 1.322 -10.764 1.629 1.00 0.77 H new ATOM 0 HH21 ARG A 24 -1.027 -12.292 -0.507 1.00 0.60 H new ATOM 0 HH22 ARG A 24 0.469 -12.500 0.410 1.00 0.60 H new ATOM 365 N THR A 25 -5.045 -7.923 4.625 1.00 0.41 N ATOM 366 CA THR A 25 -5.195 -8.514 5.950 1.00 0.46 C ATOM 367 C THR A 25 -6.604 -9.050 6.157 1.00 0.47 C ATOM 368 O THR A 25 -6.793 -10.222 6.480 1.00 0.51 O ATOM 369 CB THR A 25 -4.880 -7.481 7.028 1.00 0.50 C ATOM 370 OG1 THR A 25 -4.054 -6.451 6.513 1.00 0.49 O ATOM 371 CG2 THR A 25 -4.184 -8.068 8.236 1.00 0.56 C ATOM 0 H THR A 25 -4.806 -6.931 4.631 1.00 0.41 H new ATOM 0 HA THR A 25 -4.493 -9.345 6.025 1.00 0.46 H new ATOM 0 HB THR A 25 -5.848 -7.090 7.342 1.00 0.50 H new ATOM 0 HG1 THR A 25 -3.866 -5.799 7.220 1.00 0.49 H new ATOM 0 HG21 THR A 25 -3.990 -7.279 8.963 1.00 0.56 H new ATOM 0 HG22 THR A 25 -4.820 -8.829 8.688 1.00 0.56 H new ATOM 0 HG23 THR A 25 -3.240 -8.519 7.929 1.00 0.56 H new ATOM 379 N ARG A 26 -7.594 -8.182 5.972 1.00 0.46 N ATOM 380 CA ARG A 26 -8.990 -8.570 6.141 1.00 0.50 C ATOM 381 C ARG A 26 -9.284 -9.842 5.358 1.00 0.52 C ATOM 382 O ARG A 26 -9.935 -10.762 5.859 1.00 0.56 O ATOM 383 CB ARG A 26 -9.916 -7.441 5.685 1.00 0.53 C ATOM 384 CG ARG A 26 -9.565 -6.881 4.316 1.00 0.54 C ATOM 385 CD ARG A 26 -10.487 -7.422 3.234 1.00 0.87 C ATOM 386 NE ARG A 26 -11.166 -6.351 2.509 1.00 1.38 N ATOM 387 CZ ARG A 26 -12.223 -5.692 2.978 1.00 1.86 C ATOM 388 NH1 ARG A 26 -12.725 -5.991 4.169 1.00 2.15 N ATOM 389 NH2 ARG A 26 -12.779 -4.730 2.254 1.00 2.74 N ATOM 0 H ARG A 26 -7.456 -7.207 5.706 1.00 0.46 H new ATOM 0 HA ARG A 26 -9.171 -8.762 7.199 1.00 0.50 H new ATOM 0 HB2 ARG A 26 -10.942 -7.809 5.665 1.00 0.53 H new ATOM 0 HB3 ARG A 26 -9.881 -6.635 6.418 1.00 0.53 H new ATOM 0 HG2 ARG A 26 -9.631 -5.793 4.340 1.00 0.54 H new ATOM 0 HG3 ARG A 26 -8.532 -7.133 4.074 1.00 0.54 H new ATOM 0 HD2 ARG A 26 -9.909 -8.025 2.533 1.00 0.87 H new ATOM 0 HD3 ARG A 26 -11.228 -8.081 3.686 1.00 0.87 H new ATOM 0 HE ARG A 26 -10.809 -6.093 1.589 1.00 1.38 H new ATOM 0 HH11 ARG A 26 -12.301 -6.729 4.731 1.00 2.15 H new ATOM 0 HH12 ARG A 26 -13.535 -5.483 4.523 1.00 2.15 H new ATOM 0 HH21 ARG A 26 -12.397 -4.495 1.338 1.00 2.74 H new ATOM 0 HH22 ARG A 26 -13.589 -4.225 2.613 1.00 2.74 H new ATOM 403 N LEU A 27 -8.782 -9.893 4.132 1.00 0.52 N ATOM 404 CA LEU A 27 -8.975 -11.058 3.284 1.00 0.56 C ATOM 405 C LEU A 27 -8.303 -12.275 3.907 1.00 0.61 C ATOM 406 O LEU A 27 -8.823 -13.389 3.835 1.00 0.70 O ATOM 407 CB LEU A 27 -8.415 -10.802 1.885 1.00 0.51 C ATOM 408 CG LEU A 27 -9.416 -10.215 0.887 1.00 0.57 C ATOM 409 CD1 LEU A 27 -8.741 -9.185 -0.007 1.00 1.21 C ATOM 410 CD2 LEU A 27 -10.045 -11.320 0.052 1.00 1.17 C ATOM 0 H LEU A 27 -8.240 -9.143 3.704 1.00 0.52 H new ATOM 0 HA LEU A 27 -10.044 -11.251 3.196 1.00 0.56 H new ATOM 0 HB2 LEU A 27 -7.566 -10.123 1.968 1.00 0.51 H new ATOM 0 HB3 LEU A 27 -8.034 -11.741 1.485 1.00 0.51 H new ATOM 0 HG LEU A 27 -10.206 -9.715 1.447 1.00 0.57 H new ATOM 0 HD11 LEU A 27 -9.469 -8.780 -0.709 1.00 1.21 H new ATOM 0 HD12 LEU A 27 -8.340 -8.378 0.606 1.00 1.21 H new ATOM 0 HD13 LEU A 27 -7.929 -9.659 -0.559 1.00 1.21 H new ATOM 0 HD21 LEU A 27 -10.754 -10.885 -0.652 1.00 1.17 H new ATOM 0 HD22 LEU A 27 -9.266 -11.849 -0.497 1.00 1.17 H new ATOM 0 HD23 LEU A 27 -10.566 -12.019 0.706 1.00 1.17 H new ATOM 599 N GLU B 7 -6.611 -16.280 -1.294 1.00 0.61 N ATOM 600 CA GLU B 7 -5.167 -16.072 -1.298 1.00 0.62 C ATOM 601 C GLU B 7 -4.707 -15.492 -2.630 1.00 0.59 C ATOM 602 O GLU B 7 -3.703 -14.784 -2.699 1.00 0.58 O ATOM 603 CB GLU B 7 -4.440 -17.390 -1.023 1.00 0.73 C ATOM 604 CG GLU B 7 -3.189 -17.230 -0.174 1.00 0.87 C ATOM 605 CD GLU B 7 -2.310 -18.465 -0.193 1.00 1.25 C ATOM 606 OE1 GLU B 7 -1.968 -18.933 -1.300 1.00 1.88 O ATOM 607 OE2 GLU B 7 -1.963 -18.963 0.898 1.00 1.77 O ATOM 0 HA GLU B 7 -4.924 -15.361 -0.509 1.00 0.62 H new ATOM 0 HB2 GLU B 7 -5.124 -18.075 -0.522 1.00 0.73 H new ATOM 0 HB3 GLU B 7 -4.168 -17.850 -1.973 1.00 0.73 H new ATOM 0 HG2 GLU B 7 -2.616 -16.375 -0.535 1.00 0.87 H new ATOM 0 HG3 GLU B 7 -3.478 -17.010 0.854 1.00 0.87 H new ATOM 614 N GLN B 8 -5.452 -15.793 -3.687 1.00 0.58 N ATOM 615 CA GLN B 8 -5.126 -15.295 -5.016 1.00 0.58 C ATOM 616 C GLN B 8 -5.530 -13.833 -5.146 1.00 0.55 C ATOM 617 O GLN B 8 -4.783 -13.011 -5.680 1.00 0.56 O ATOM 618 CB GLN B 8 -5.834 -16.132 -6.082 1.00 0.63 C ATOM 619 CG GLN B 8 -5.195 -16.031 -7.458 1.00 0.77 C ATOM 620 CD GLN B 8 -5.093 -17.374 -8.154 1.00 1.67 C ATOM 621 OE1 GLN B 8 -5.577 -18.387 -7.649 1.00 2.42 O ATOM 622 NE2 GLN B 8 -4.461 -17.388 -9.322 1.00 2.36 N ATOM 0 H GLN B 8 -6.286 -16.379 -3.649 1.00 0.58 H new ATOM 0 HA GLN B 8 -4.049 -15.375 -5.163 1.00 0.58 H new ATOM 0 HB2 GLN B 8 -5.839 -17.176 -5.768 1.00 0.63 H new ATOM 0 HB3 GLN B 8 -6.875 -15.815 -6.150 1.00 0.63 H new ATOM 0 HG2 GLN B 8 -5.779 -15.349 -8.076 1.00 0.77 H new ATOM 0 HG3 GLN B 8 -4.199 -15.600 -7.361 1.00 0.77 H new ATOM 0 HE21 GLN B 8 -4.075 -16.524 -9.703 1.00 2.36 H new ATOM 0 HE22 GLN B 8 -4.362 -18.262 -9.838 1.00 2.36 H new ATOM 631 N LYS B 9 -6.718 -13.516 -4.646 1.00 0.53 N ATOM 632 CA LYS B 9 -7.232 -12.155 -4.696 1.00 0.52 C ATOM 633 C LYS B 9 -6.321 -11.206 -3.928 1.00 0.48 C ATOM 634 O LYS B 9 -6.078 -10.078 -4.358 1.00 0.49 O ATOM 635 CB LYS B 9 -8.649 -12.099 -4.122 1.00 0.53 C ATOM 636 CG LYS B 9 -9.574 -11.158 -4.875 1.00 0.84 C ATOM 637 CD LYS B 9 -10.666 -10.608 -3.972 1.00 1.23 C ATOM 638 CE LYS B 9 -11.832 -11.576 -3.853 1.00 1.54 C ATOM 639 NZ LYS B 9 -13.141 -10.868 -3.826 1.00 2.22 N ATOM 0 H LYS B 9 -7.345 -14.186 -4.200 1.00 0.53 H new ATOM 0 HA LYS B 9 -7.260 -11.841 -5.739 1.00 0.52 H new ATOM 0 HB2 LYS B 9 -9.077 -13.102 -4.134 1.00 0.53 H new ATOM 0 HB3 LYS B 9 -8.597 -11.787 -3.079 1.00 0.53 H new ATOM 0 HG2 LYS B 9 -8.995 -10.333 -5.291 1.00 0.84 H new ATOM 0 HG3 LYS B 9 -10.026 -11.686 -5.715 1.00 0.84 H new ATOM 0 HD2 LYS B 9 -10.255 -10.409 -2.982 1.00 1.23 H new ATOM 0 HD3 LYS B 9 -11.021 -9.656 -4.367 1.00 1.23 H new ATOM 0 HE2 LYS B 9 -11.813 -12.272 -4.692 1.00 1.54 H new ATOM 0 HE3 LYS B 9 -11.721 -12.168 -2.945 1.00 1.54 H new ATOM 0 HZ1 LYS B 9 -13.910 -11.563 -3.744 1.00 2.22 H new ATOM 0 HZ2 LYS B 9 -13.170 -10.222 -3.011 1.00 2.22 H new ATOM 0 HZ3 LYS B 9 -13.259 -10.323 -4.704 1.00 2.22 H new ATOM 653 N ILE B 10 -5.815 -11.668 -2.790 1.00 0.45 N ATOM 654 CA ILE B 10 -4.931 -10.851 -1.973 1.00 0.42 C ATOM 655 C ILE B 10 -3.583 -10.653 -2.649 1.00 0.43 C ATOM 656 O ILE B 10 -3.051 -9.546 -2.665 1.00 0.42 O ATOM 657 CB ILE B 10 -4.696 -11.448 -0.577 1.00 0.43 C ATOM 658 CG1 ILE B 10 -4.306 -12.924 -0.662 1.00 0.47 C ATOM 659 CG2 ILE B 10 -5.929 -11.268 0.294 1.00 0.45 C ATOM 660 CD1 ILE B 10 -3.816 -13.490 0.653 1.00 0.49 C ATOM 0 H ILE B 10 -6.001 -12.598 -2.416 1.00 0.45 H new ATOM 0 HA ILE B 10 -5.436 -9.892 -1.859 1.00 0.42 H new ATOM 0 HB ILE B 10 -3.866 -10.911 -0.119 1.00 0.43 H new ATOM 0 HG12 ILE B 10 -5.167 -13.501 -1.000 1.00 0.47 H new ATOM 0 HG13 ILE B 10 -3.526 -13.044 -1.414 1.00 0.47 H new ATOM 0 HG21 ILE B 10 -5.744 -11.697 1.279 1.00 0.45 H new ATOM 0 HG22 ILE B 10 -6.150 -10.206 0.396 1.00 0.45 H new ATOM 0 HG23 ILE B 10 -6.778 -11.772 -0.168 1.00 0.45 H new ATOM 0 HD11 ILE B 10 -3.556 -14.541 0.523 1.00 0.49 H new ATOM 0 HD12 ILE B 10 -2.936 -12.937 0.982 1.00 0.49 H new ATOM 0 HD13 ILE B 10 -4.602 -13.401 1.403 1.00 0.49 H new ATOM 672 N ASP B 11 -3.034 -11.726 -3.217 1.00 0.45 N ATOM 673 CA ASP B 11 -1.747 -11.645 -3.900 1.00 0.47 C ATOM 674 C ASP B 11 -1.749 -10.473 -4.870 1.00 0.47 C ATOM 675 O ASP B 11 -0.736 -9.794 -5.062 1.00 0.48 O ATOM 676 CB ASP B 11 -1.454 -12.947 -4.649 1.00 0.52 C ATOM 677 CG ASP B 11 0.014 -13.322 -4.605 1.00 0.89 C ATOM 678 OD1 ASP B 11 0.774 -12.846 -5.474 1.00 1.63 O ATOM 679 OD2 ASP B 11 0.404 -14.092 -3.702 1.00 1.51 O ATOM 0 H ASP B 11 -3.458 -12.654 -3.217 1.00 0.45 H new ATOM 0 HA ASP B 11 -0.966 -11.491 -3.156 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.045 -13.753 -4.215 1.00 0.52 H new ATOM 0 HB3 ASP B 11 -1.769 -12.844 -5.687 1.00 0.52 H new ATOM 684 N ASP B 12 -2.914 -10.222 -5.452 1.00 0.48 N ATOM 685 CA ASP B 12 -3.074 -9.113 -6.380 1.00 0.49 C ATOM 686 C ASP B 12 -2.906 -7.807 -5.625 1.00 0.46 C ATOM 687 O ASP B 12 -2.159 -6.918 -6.038 1.00 0.46 O ATOM 688 CB ASP B 12 -4.448 -9.165 -7.050 1.00 0.52 C ATOM 689 CG ASP B 12 -4.409 -9.858 -8.398 1.00 0.95 C ATOM 690 OD1 ASP B 12 -3.498 -9.554 -9.196 1.00 1.68 O ATOM 691 OD2 ASP B 12 -5.290 -10.705 -8.655 1.00 1.57 O ATOM 0 H ASP B 12 -3.760 -10.771 -5.298 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.316 -9.185 -7.160 1.00 0.49 H new ATOM 0 HB2 ASP B 12 -5.148 -9.686 -6.397 1.00 0.52 H new ATOM 0 HB3 ASP B 12 -4.826 -8.150 -7.177 1.00 0.52 H new ATOM 696 N ILE B 13 -3.591 -7.715 -4.492 1.00 0.44 N ATOM 697 CA ILE B 13 -3.509 -6.536 -3.650 1.00 0.41 C ATOM 698 C ILE B 13 -2.072 -6.309 -3.204 1.00 0.40 C ATOM 699 O ILE B 13 -1.564 -5.199 -3.280 1.00 0.39 O ATOM 700 CB ILE B 13 -4.413 -6.667 -2.410 1.00 0.40 C ATOM 701 CG1 ILE B 13 -5.834 -7.048 -2.830 1.00 0.43 C ATOM 702 CG2 ILE B 13 -4.414 -5.369 -1.612 1.00 0.38 C ATOM 703 CD1 ILE B 13 -6.825 -7.065 -1.686 1.00 0.42 C ATOM 0 H ILE B 13 -4.209 -8.445 -4.138 1.00 0.44 H new ATOM 0 HA ILE B 13 -3.851 -5.685 -4.239 1.00 0.41 H new ATOM 0 HB ILE B 13 -4.019 -7.458 -1.771 1.00 0.40 H new ATOM 0 HG12 ILE B 13 -6.180 -6.345 -3.588 1.00 0.43 H new ATOM 0 HG13 ILE B 13 -5.813 -8.033 -3.295 1.00 0.43 H new ATOM 0 HG21 ILE B 13 -5.058 -5.479 -0.739 1.00 0.38 H new ATOM 0 HG22 ILE B 13 -3.399 -5.141 -1.288 1.00 0.38 H new ATOM 0 HG23 ILE B 13 -4.786 -4.558 -2.237 1.00 0.38 H new ATOM 0 HD11 ILE B 13 -7.810 -7.344 -2.062 1.00 0.42 H new ATOM 0 HD12 ILE B 13 -6.504 -7.789 -0.937 1.00 0.42 H new ATOM 0 HD13 ILE B 13 -6.876 -6.074 -1.234 1.00 0.42 H new ATOM 715 N ASP B 14 -1.417 -7.377 -2.750 1.00 0.40 N ATOM 716 CA ASP B 14 -0.029 -7.297 -2.299 1.00 0.40 C ATOM 717 C ASP B 14 0.835 -6.561 -3.315 1.00 0.41 C ATOM 718 O ASP B 14 1.780 -5.859 -2.951 1.00 0.40 O ATOM 719 CB ASP B 14 0.533 -8.699 -2.060 1.00 0.42 C ATOM 720 CG ASP B 14 1.525 -8.737 -0.915 1.00 0.45 C ATOM 721 OD1 ASP B 14 1.315 -8.007 0.077 1.00 1.18 O ATOM 722 OD2 ASP B 14 2.512 -9.496 -1.010 1.00 1.17 O ATOM 0 H ASP B 14 -1.826 -8.309 -2.685 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.012 -6.739 -1.363 1.00 0.40 H new ATOM 0 HB2 ASP B 14 -0.287 -9.385 -1.849 1.00 0.42 H new ATOM 0 HB3 ASP B 14 1.019 -9.053 -2.970 1.00 0.42 H new ATOM 727 N HIS B 15 0.498 -6.715 -4.590 1.00 0.44 N ATOM 728 CA HIS B 15 1.239 -6.056 -5.655 1.00 0.46 C ATOM 729 C HIS B 15 0.893 -4.575 -5.697 1.00 0.44 C ATOM 730 O HIS B 15 1.705 -3.744 -6.104 1.00 0.45 O ATOM 731 CB HIS B 15 0.920 -6.704 -7.002 1.00 0.49 C ATOM 732 CG HIS B 15 1.931 -6.403 -8.065 1.00 0.54 C ATOM 733 ND1 HIS B 15 3.067 -5.656 -7.833 1.00 0.58 N ATOM 734 CD2 HIS B 15 1.973 -6.753 -9.372 1.00 0.66 C ATOM 735 CE1 HIS B 15 3.763 -5.559 -8.952 1.00 0.63 C ATOM 736 NE2 HIS B 15 3.122 -6.217 -9.900 1.00 0.69 N ATOM 0 H HIS B 15 -0.282 -7.289 -4.910 1.00 0.44 H new ATOM 0 HA HIS B 15 2.305 -6.165 -5.455 1.00 0.46 H new ATOM 0 HB2 HIS B 15 0.854 -7.784 -6.870 1.00 0.49 H new ATOM 0 HB3 HIS B 15 -0.060 -6.363 -7.337 1.00 0.49 H new ATOM 0 HD2 HIS B 15 1.240 -7.344 -9.901 1.00 0.66 H new ATOM 0 HE1 HIS B 15 4.698 -5.031 -9.071 1.00 0.63 H new ATOM 0 HE2 HIS B 15 3.430 -6.312 -10.868 1.00 0.69 H new ATOM 745 N GLU B 16 -0.324 -4.253 -5.271 1.00 0.43 N ATOM 746 CA GLU B 16 -0.785 -2.874 -5.262 1.00 0.43 C ATOM 747 C GLU B 16 -0.357 -2.157 -3.984 1.00 0.41 C ATOM 748 O GLU B 16 -0.060 -0.965 -4.001 1.00 0.41 O ATOM 749 CB GLU B 16 -2.308 -2.825 -5.402 1.00 0.44 C ATOM 750 CG GLU B 16 -2.854 -3.800 -6.432 1.00 0.47 C ATOM 751 CD GLU B 16 -4.353 -3.995 -6.313 1.00 1.28 C ATOM 752 OE1 GLU B 16 -5.064 -2.997 -6.074 1.00 2.03 O ATOM 753 OE2 GLU B 16 -4.815 -5.146 -6.459 1.00 2.02 O ATOM 0 H GLU B 16 -1.006 -4.929 -4.928 1.00 0.43 H new ATOM 0 HA GLU B 16 -0.329 -2.362 -6.109 1.00 0.43 H new ATOM 0 HB2 GLU B 16 -2.761 -3.040 -4.434 1.00 0.44 H new ATOM 0 HB3 GLU B 16 -2.607 -1.813 -5.676 1.00 0.44 H new ATOM 0 HG2 GLU B 16 -2.617 -3.437 -7.432 1.00 0.47 H new ATOM 0 HG3 GLU B 16 -2.356 -4.762 -6.316 1.00 0.47 H new ATOM 760 N ILE B 17 -0.327 -2.896 -2.881 1.00 0.39 N ATOM 761 CA ILE B 17 0.063 -2.342 -1.591 1.00 0.37 C ATOM 762 C ILE B 17 1.517 -1.886 -1.618 1.00 0.38 C ATOM 763 O ILE B 17 1.891 -0.919 -0.954 1.00 0.38 O ATOM 764 CB ILE B 17 -0.114 -3.375 -0.461 1.00 0.37 C ATOM 765 CG1 ILE B 17 -1.499 -4.019 -0.536 1.00 0.37 C ATOM 766 CG2 ILE B 17 0.092 -2.719 0.897 1.00 0.37 C ATOM 767 CD1 ILE B 17 -1.546 -5.417 0.036 1.00 0.38 C ATOM 0 H ILE B 17 -0.570 -3.886 -2.855 1.00 0.39 H new ATOM 0 HA ILE B 17 -0.587 -1.488 -1.398 1.00 0.37 H new ATOM 0 HB ILE B 17 0.637 -4.155 -0.587 1.00 0.37 H new ATOM 0 HG12 ILE B 17 -2.212 -3.392 -0.001 1.00 0.37 H new ATOM 0 HG13 ILE B 17 -1.821 -4.050 -1.577 1.00 0.37 H new ATOM 0 HG21 ILE B 17 -0.037 -3.463 1.684 1.00 0.37 H new ATOM 0 HG22 ILE B 17 1.098 -2.304 0.951 1.00 0.37 H new ATOM 0 HG23 ILE B 17 -0.638 -1.920 1.030 1.00 0.37 H new ATOM 0 HD11 ILE B 17 -2.558 -5.812 -0.051 1.00 0.38 H new ATOM 0 HD12 ILE B 17 -0.858 -6.059 -0.515 1.00 0.38 H new ATOM 0 HD13 ILE B 17 -1.256 -5.390 1.086 1.00 0.38 H new ATOM 779 N ALA B 18 2.331 -2.596 -2.392 1.00 0.39 N ATOM 780 CA ALA B 18 3.748 -2.281 -2.514 1.00 0.40 C ATOM 781 C ALA B 18 3.975 -1.124 -3.481 1.00 0.41 C ATOM 782 O ALA B 18 4.820 -0.262 -3.244 1.00 0.42 O ATOM 783 CB ALA B 18 4.520 -3.511 -2.966 1.00 0.43 C ATOM 0 H ALA B 18 2.031 -3.398 -2.947 1.00 0.39 H new ATOM 0 HA ALA B 18 4.114 -1.973 -1.534 1.00 0.40 H new ATOM 0 HB1 ALA B 18 5.578 -3.264 -3.054 1.00 0.43 H new ATOM 0 HB2 ALA B 18 4.393 -4.309 -2.235 1.00 0.43 H new ATOM 0 HB3 ALA B 18 4.143 -3.842 -3.934 1.00 0.43 H new ATOM 789 N ASP B 19 3.217 -1.112 -4.574 1.00 0.42 N ATOM 790 CA ASP B 19 3.339 -0.059 -5.578 1.00 0.44 C ATOM 791 C ASP B 19 3.199 1.321 -4.941 1.00 0.42 C ATOM 792 O ASP B 19 3.955 2.241 -5.255 1.00 0.43 O ATOM 793 CB ASP B 19 2.282 -0.240 -6.669 1.00 0.46 C ATOM 794 CG ASP B 19 2.811 0.101 -8.048 1.00 0.84 C ATOM 795 OD1 ASP B 19 3.398 1.192 -8.206 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.638 -0.723 -8.971 1.00 1.51 O ATOM 0 H ASP B 19 2.513 -1.818 -4.787 1.00 0.42 H new ATOM 0 HA ASP B 19 4.330 -0.133 -6.026 1.00 0.44 H new ATOM 0 HB2 ASP B 19 1.930 -1.272 -6.663 1.00 0.46 H new ATOM 0 HB3 ASP B 19 1.422 0.392 -6.446 1.00 0.46 H new ATOM 801 N LEU B 20 2.228 1.456 -4.044 1.00 0.42 N ATOM 802 CA LEU B 20 1.990 2.724 -3.363 1.00 0.42 C ATOM 803 C LEU B 20 3.135 3.056 -2.413 1.00 0.41 C ATOM 804 O LEU B 20 3.701 4.149 -2.465 1.00 0.42 O ATOM 805 CB LEU B 20 0.669 2.677 -2.593 1.00 0.42 C ATOM 806 CG LEU B 20 -0.520 2.096 -3.362 1.00 0.42 C ATOM 807 CD1 LEU B 20 -1.824 2.467 -2.675 1.00 0.56 C ATOM 808 CD2 LEU B 20 -0.523 2.578 -4.807 1.00 0.55 C ATOM 0 H LEU B 20 1.594 0.705 -3.772 1.00 0.42 H new ATOM 0 HA LEU B 20 1.932 3.506 -4.120 1.00 0.42 H new ATOM 0 HB2 LEU B 20 0.817 2.088 -1.688 1.00 0.42 H new ATOM 0 HB3 LEU B 20 0.416 3.689 -2.277 1.00 0.42 H new ATOM 0 HG LEU B 20 -0.424 1.010 -3.369 1.00 0.42 H new ATOM 0 HD11 LEU B 20 -2.661 2.047 -3.233 1.00 0.56 H new ATOM 0 HD12 LEU B 20 -1.827 2.068 -1.661 1.00 0.56 H new ATOM 0 HD13 LEU B 20 -1.920 3.552 -2.638 1.00 0.56 H new ATOM 0 HD21 LEU B 20 -1.378 2.151 -5.331 1.00 0.55 H new ATOM 0 HD22 LEU B 20 -0.591 3.666 -4.828 1.00 0.55 H new ATOM 0 HD23 LEU B 20 0.398 2.263 -5.298 1.00 0.55 H new ATOM 820 N GLN B 21 3.469 2.109 -1.542 1.00 0.41 N ATOM 821 CA GLN B 21 4.544 2.302 -0.573 1.00 0.42 C ATOM 822 C GLN B 21 5.830 2.758 -1.257 1.00 0.45 C ATOM 823 O GLN B 21 6.609 3.524 -0.690 1.00 0.48 O ATOM 824 CB GLN B 21 4.797 1.007 0.202 1.00 0.44 C ATOM 825 CG GLN B 21 5.396 1.230 1.581 1.00 0.50 C ATOM 826 CD GLN B 21 5.917 -0.050 2.204 1.00 1.05 C ATOM 827 OE1 GLN B 21 5.500 -1.148 1.835 1.00 1.71 O ATOM 828 NE2 GLN B 21 6.835 0.085 3.154 1.00 1.75 N ATOM 0 H GLN B 21 3.011 1.199 -1.487 1.00 0.41 H new ATOM 0 HA GLN B 21 4.232 3.082 0.122 1.00 0.42 H new ATOM 0 HB2 GLN B 21 3.856 0.467 0.307 1.00 0.44 H new ATOM 0 HB3 GLN B 21 5.467 0.372 -0.377 1.00 0.44 H new ATOM 0 HG2 GLN B 21 6.210 1.951 1.507 1.00 0.50 H new ATOM 0 HG3 GLN B 21 4.641 1.667 2.235 1.00 0.50 H new ATOM 0 HE21 GLN B 21 7.152 1.015 3.429 1.00 1.75 H new ATOM 0 HE22 GLN B 21 7.223 -0.741 3.609 1.00 1.75 H new ATOM 837 N ALA B 22 6.045 2.282 -2.479 1.00 0.46 N ATOM 838 CA ALA B 22 7.237 2.641 -3.240 1.00 0.50 C ATOM 839 C ALA B 22 7.168 4.087 -3.717 1.00 0.47 C ATOM 840 O ALA B 22 8.190 4.765 -3.823 1.00 0.49 O ATOM 841 CB ALA B 22 7.409 1.701 -4.423 1.00 0.56 C ATOM 0 H ALA B 22 5.410 1.647 -2.963 1.00 0.46 H new ATOM 0 HA ALA B 22 8.101 2.543 -2.583 1.00 0.50 H new ATOM 0 HB1 ALA B 22 8.302 1.980 -4.982 1.00 0.56 H new ATOM 0 HB2 ALA B 22 7.511 0.677 -4.063 1.00 0.56 H new ATOM 0 HB3 ALA B 22 6.537 1.771 -5.073 1.00 0.56 H new ATOM 847 N LYS B 23 5.958 4.553 -4.006 1.00 0.46 N ATOM 848 CA LYS B 23 5.758 5.919 -4.474 1.00 0.46 C ATOM 849 C LYS B 23 6.020 6.927 -3.359 1.00 0.44 C ATOM 850 O LYS B 23 6.495 8.035 -3.610 1.00 0.46 O ATOM 851 CB LYS B 23 4.336 6.093 -5.010 1.00 0.47 C ATOM 852 CG LYS B 23 4.184 5.700 -6.471 1.00 0.63 C ATOM 853 CD LYS B 23 3.094 4.656 -6.662 1.00 0.90 C ATOM 854 CE LYS B 23 1.803 5.284 -7.163 1.00 1.24 C ATOM 855 NZ LYS B 23 1.646 5.130 -8.635 1.00 1.82 N ATOM 0 H LYS B 23 5.102 4.005 -3.924 1.00 0.46 H new ATOM 0 HA LYS B 23 6.470 6.106 -5.278 1.00 0.46 H new ATOM 0 HB2 LYS B 23 3.654 5.493 -4.408 1.00 0.47 H new ATOM 0 HB3 LYS B 23 4.036 7.134 -4.889 1.00 0.47 H new ATOM 0 HG2 LYS B 23 3.949 6.584 -7.063 1.00 0.63 H new ATOM 0 HG3 LYS B 23 5.131 5.310 -6.843 1.00 0.63 H new ATOM 0 HD2 LYS B 23 3.432 3.901 -7.372 1.00 0.90 H new ATOM 0 HD3 LYS B 23 2.909 4.145 -5.717 1.00 0.90 H new ATOM 0 HE2 LYS B 23 0.955 4.823 -6.657 1.00 1.24 H new ATOM 0 HE3 LYS B 23 1.790 6.343 -6.905 1.00 1.24 H new ATOM 0 HZ1 LYS B 23 0.754 5.571 -8.937 1.00 1.82 H new ATOM 0 HZ2 LYS B 23 2.442 5.592 -9.119 1.00 1.82 H new ATOM 0 HZ3 LYS B 23 1.632 4.119 -8.879 1.00 1.82 H new ATOM 869 N ARG B 24 5.707 6.539 -2.128 1.00 0.41 N ATOM 870 CA ARG B 24 5.908 7.414 -0.977 1.00 0.41 C ATOM 871 C ARG B 24 7.393 7.595 -0.675 1.00 0.45 C ATOM 872 O ARG B 24 7.849 8.705 -0.402 1.00 0.49 O ATOM 873 CB ARG B 24 5.197 6.842 0.252 1.00 0.42 C ATOM 874 CG ARG B 24 3.961 7.626 0.657 1.00 0.80 C ATOM 875 CD ARG B 24 3.684 7.504 2.147 1.00 0.61 C ATOM 876 NE ARG B 24 3.669 8.806 2.811 1.00 0.47 N ATOM 877 CZ ARG B 24 4.015 8.998 4.083 1.00 0.62 C ATOM 878 NH1 ARG B 24 4.393 7.976 4.841 1.00 0.90 N ATOM 879 NH2 ARG B 24 3.979 10.219 4.600 1.00 0.67 N ATOM 0 H ARG B 24 5.314 5.626 -1.901 1.00 0.41 H new ATOM 0 HA ARG B 24 5.485 8.389 -1.219 1.00 0.41 H new ATOM 0 HB2 ARG B 24 4.912 5.810 0.049 1.00 0.42 H new ATOM 0 HB3 ARG B 24 5.895 6.822 1.089 1.00 0.42 H new ATOM 0 HG2 ARG B 24 4.094 8.676 0.396 1.00 0.80 H new ATOM 0 HG3 ARG B 24 3.100 7.264 0.095 1.00 0.80 H new ATOM 0 HD2 ARG B 24 2.724 7.009 2.298 1.00 0.61 H new ATOM 0 HD3 ARG B 24 4.444 6.872 2.606 1.00 0.61 H new ATOM 0 HE ARG B 24 3.376 9.617 2.267 1.00 0.47 H new ATOM 0 HH11 ARG B 24 4.420 7.034 4.451 1.00 0.90 H new ATOM 0 HH12 ARG B 24 4.656 8.133 5.814 1.00 0.90 H new ATOM 0 HH21 ARG B 24 3.687 11.008 4.024 1.00 0.67 H new ATOM 0 HH22 ARG B 24 4.243 10.369 5.574 1.00 0.67 H new ATOM 893 N THR B 25 8.140 6.497 -0.718 1.00 0.47 N ATOM 894 CA THR B 25 9.571 6.531 -0.439 1.00 0.53 C ATOM 895 C THR B 25 10.312 7.394 -1.453 1.00 0.54 C ATOM 896 O THR B 25 11.024 8.327 -1.084 1.00 0.59 O ATOM 897 CB THR B 25 10.148 5.118 -0.452 1.00 0.58 C ATOM 898 OG1 THR B 25 9.125 4.154 -0.274 1.00 0.55 O ATOM 899 CG2 THR B 25 11.190 4.887 0.621 1.00 0.66 C ATOM 0 H THR B 25 7.777 5.571 -0.944 1.00 0.47 H new ATOM 0 HA THR B 25 9.705 6.969 0.550 1.00 0.53 H new ATOM 0 HB THR B 25 10.624 5.011 -1.427 1.00 0.58 H new ATOM 0 HG1 THR B 25 9.516 3.256 -0.287 1.00 0.55 H new ATOM 0 HG21 THR B 25 11.559 3.863 0.556 1.00 0.66 H new ATOM 0 HG22 THR B 25 12.019 5.581 0.479 1.00 0.66 H new ATOM 0 HG23 THR B 25 10.744 5.050 1.602 1.00 0.66 H new ATOM 907 N ARG B 26 10.143 7.074 -2.733 1.00 0.53 N ATOM 908 CA ARG B 26 10.802 7.823 -3.797 1.00 0.57 C ATOM 909 C ARG B 26 10.573 9.318 -3.616 1.00 0.58 C ATOM 910 O ARG B 26 11.492 10.126 -3.764 1.00 0.62 O ATOM 911 CB ARG B 26 10.295 7.367 -5.168 1.00 0.58 C ATOM 912 CG ARG B 26 8.841 7.720 -5.437 1.00 0.57 C ATOM 913 CD ARG B 26 8.429 7.350 -6.854 1.00 0.79 C ATOM 914 NE ARG B 26 8.177 8.530 -7.677 1.00 1.37 N ATOM 915 CZ ARG B 26 8.150 8.513 -9.008 1.00 1.84 C ATOM 916 NH1 ARG B 26 8.357 7.381 -9.669 1.00 2.13 N ATOM 917 NH2 ARG B 26 7.913 9.632 -9.680 1.00 2.77 N ATOM 0 H ARG B 26 9.558 6.304 -3.057 1.00 0.53 H new ATOM 0 HA ARG B 26 11.873 7.628 -3.743 1.00 0.57 H new ATOM 0 HB2 ARG B 26 10.917 7.817 -5.942 1.00 0.58 H new ATOM 0 HB3 ARG B 26 10.417 6.287 -5.249 1.00 0.58 H new ATOM 0 HG2 ARG B 26 8.202 7.200 -4.724 1.00 0.57 H new ATOM 0 HG3 ARG B 26 8.690 8.788 -5.281 1.00 0.57 H new ATOM 0 HD2 ARG B 26 9.213 6.748 -7.314 1.00 0.79 H new ATOM 0 HD3 ARG B 26 7.531 6.733 -6.821 1.00 0.79 H new ATOM 0 HE ARG B 26 8.012 9.419 -7.205 1.00 1.37 H new ATOM 0 HH11 ARG B 26 8.538 6.517 -9.157 1.00 2.13 H new ATOM 0 HH12 ARG B 26 8.335 7.375 -10.689 1.00 2.13 H new ATOM 0 HH21 ARG B 26 7.752 10.505 -9.177 1.00 2.77 H new ATOM 0 HH22 ARG B 26 7.892 9.620 -10.700 1.00 2.77 H new ATOM 931 N LEU B 27 9.343 9.676 -3.272 1.00 0.56 N ATOM 932 CA LEU B 27 8.997 11.070 -3.049 1.00 0.59 C ATOM 933 C LEU B 27 9.778 11.617 -1.862 1.00 0.64 C ATOM 934 O LEU B 27 10.215 12.768 -1.870 1.00 0.71 O ATOM 935 CB LEU B 27 7.494 11.220 -2.808 1.00 0.54 C ATOM 936 CG LEU B 27 6.655 11.438 -4.071 1.00 0.57 C ATOM 937 CD1 LEU B 27 5.441 10.519 -4.077 1.00 1.43 C ATOM 938 CD2 LEU B 27 6.226 12.894 -4.180 1.00 1.36 C ATOM 0 H LEU B 27 8.572 9.021 -3.142 1.00 0.56 H new ATOM 0 HA LEU B 27 9.260 11.640 -3.940 1.00 0.59 H new ATOM 0 HB2 LEU B 27 7.132 10.327 -2.299 1.00 0.54 H new ATOM 0 HB3 LEU B 27 7.332 12.060 -2.132 1.00 0.54 H new ATOM 0 HG LEU B 27 7.270 11.194 -4.937 1.00 0.57 H new ATOM 0 HD11 LEU B 27 4.859 10.691 -4.983 1.00 1.43 H new ATOM 0 HD12 LEU B 27 5.771 9.480 -4.049 1.00 1.43 H new ATOM 0 HD13 LEU B 27 4.823 10.727 -3.204 1.00 1.43 H new ATOM 0 HD21 LEU B 27 5.631 13.031 -5.083 1.00 1.36 H new ATOM 0 HD22 LEU B 27 5.630 13.164 -3.308 1.00 1.36 H new ATOM 0 HD23 LEU B 27 7.109 13.531 -4.227 1.00 1.36 H new ATOM 950 N VAL B 28 9.970 10.776 -0.847 1.00 0.62 N ATOM 951 CA VAL B 28 10.718 11.179 0.335 1.00 0.69 C ATOM 952 C VAL B 28 12.157 11.488 -0.040 1.00 0.78 C ATOM 953 O VAL B 28 12.722 12.494 0.388 1.00 0.83 O ATOM 954 CB VAL B 28 10.705 10.090 1.420 1.00 0.70 C ATOM 955 CG1 VAL B 28 11.394 10.584 2.684 1.00 0.80 C ATOM 956 CG2 VAL B 28 9.281 9.643 1.718 1.00 0.63 C ATOM 0 H VAL B 28 9.619 9.818 -0.822 1.00 0.62 H new ATOM 0 HA VAL B 28 10.234 12.069 0.737 1.00 0.69 H new ATOM 0 HB VAL B 28 11.258 9.228 1.046 1.00 0.70 H new ATOM 0 HG11 VAL B 28 11.374 9.799 3.440 1.00 0.80 H new ATOM 0 HG12 VAL B 28 12.428 10.843 2.457 1.00 0.80 H new ATOM 0 HG13 VAL B 28 10.874 11.464 3.062 1.00 0.80 H new ATOM 0 HG21 VAL B 28 9.295 8.872 2.488 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.698 10.495 2.068 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.828 9.241 0.811 1.00 0.63 H new ATOM 966 N GLN B 29 12.739 10.622 -0.864 1.00 0.81 N ATOM 967 CA GLN B 29 14.109 10.811 -1.323 1.00 0.90 C ATOM 968 C GLN B 29 14.263 12.212 -1.900 1.00 0.92 C ATOM 969 O GLN B 29 15.324 12.829 -1.799 1.00 1.01 O ATOM 970 CB GLN B 29 14.473 9.760 -2.375 1.00 0.93 C ATOM 971 CG GLN B 29 15.356 8.645 -1.840 1.00 1.05 C ATOM 972 CD GLN B 29 14.628 7.318 -1.742 1.00 1.38 C ATOM 973 OE1 GLN B 29 14.321 6.689 -2.754 1.00 2.13 O ATOM 974 NE2 GLN B 29 14.347 6.887 -0.518 1.00 1.76 N ATOM 0 H GLN B 29 12.284 9.784 -1.226 1.00 0.81 H new ATOM 0 HA GLN B 29 14.786 10.694 -0.477 1.00 0.90 H new ATOM 0 HB2 GLN B 29 13.557 9.326 -2.775 1.00 0.93 H new ATOM 0 HB3 GLN B 29 14.983 10.250 -3.205 1.00 0.93 H new ATOM 0 HG2 GLN B 29 16.224 8.531 -2.489 1.00 1.05 H new ATOM 0 HG3 GLN B 29 15.729 8.924 -0.855 1.00 1.05 H new ATOM 0 HE21 GLN B 29 14.621 7.441 0.293 1.00 1.76 H new ATOM 0 HE22 GLN B 29 13.858 6.001 -0.389 1.00 1.76 H new ATOM 983 N GLN B 30 13.181 12.710 -2.491 1.00 0.86 N ATOM 984 CA GLN B 30 13.172 14.045 -3.070 1.00 0.90 C ATOM 985 C GLN B 30 13.199 15.098 -1.968 1.00 0.89 C ATOM 986 O GLN B 30 13.762 16.179 -2.143 1.00 0.96 O ATOM 987 CB GLN B 30 11.934 14.236 -3.948 1.00 0.89 C ATOM 988 CG GLN B 30 12.183 15.103 -5.171 1.00 1.26 C ATOM 989 CD GLN B 30 11.565 14.528 -6.430 1.00 1.53 C ATOM 990 OE1 GLN B 30 11.284 13.332 -6.507 1.00 2.16 O ATOM 991 NE2 GLN B 30 11.350 15.379 -7.426 1.00 2.07 N ATOM 0 H GLN B 30 12.299 12.206 -2.580 1.00 0.86 H new ATOM 0 HA GLN B 30 14.062 14.160 -3.689 1.00 0.90 H new ATOM 0 HB2 GLN B 30 11.575 13.259 -4.272 1.00 0.89 H new ATOM 0 HB3 GLN B 30 11.141 14.685 -3.350 1.00 0.89 H new ATOM 0 HG2 GLN B 30 11.777 16.099 -4.994 1.00 1.26 H new ATOM 0 HG3 GLN B 30 13.257 15.218 -5.318 1.00 1.26 H new ATOM 0 HE21 GLN B 30 11.598 16.363 -7.319 1.00 2.07 H new ATOM 0 HE22 GLN B 30 10.936 15.049 -8.298 1.00 2.07 H new ATOM 1000 N HIS B 31 12.593 14.773 -0.826 1.00 0.85 N ATOM 1001 CA HIS B 31 12.561 15.695 0.306 1.00 0.89 C ATOM 1002 C HIS B 31 12.767 14.950 1.626 1.00 0.89 C ATOM 1003 O HIS B 31 11.842 14.815 2.427 1.00 0.93 O ATOM 1004 CB HIS B 31 11.242 16.475 0.337 1.00 0.99 C ATOM 1005 CG HIS B 31 10.044 15.628 0.630 1.00 0.82 C ATOM 1006 ND1 HIS B 31 9.659 14.576 -0.167 1.00 0.92 N ATOM 1007 CD2 HIS B 31 9.142 15.682 1.639 1.00 1.01 C ATOM 1008 CE1 HIS B 31 8.572 14.023 0.334 1.00 1.22 C ATOM 1009 NE2 HIS B 31 8.238 14.672 1.433 1.00 1.26 N ATOM 0 H HIS B 31 12.121 13.884 -0.662 1.00 0.85 H new ATOM 0 HA HIS B 31 13.380 16.404 0.180 1.00 0.89 H new ATOM 0 HB2 HIS B 31 11.313 17.260 1.090 1.00 0.99 H new ATOM 0 HB3 HIS B 31 11.100 16.968 -0.625 1.00 0.99 H new ATOM 0 HD1 HIS B 31 10.139 14.271 -1.014 1.00 0.92 H new ATOM 0 HD2 HIS B 31 9.136 16.390 2.455 1.00 1.01 H new ATOM 0 HE1 HIS B 31 8.043 13.180 -0.085 1.00 1.22 H new