USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.096 X(o=-0.096,f=-0.48) USER MOD Single : A 21 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 23 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.00821) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.932 USER MOD Single : B 8 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.021) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.076 K(o=-0.076,f=-0.61) USER MOD Single : B 21 GLN : amide:sc=-0.00997 K(o=-0.01,f=-0.54) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 83:sc= 0.172 USER MOD Single : B 29 GLN : amide:sc= -0.215 K(o=-0.21,f=-0.91) USER MOD Single : B 30 GLN : amide:sc= -0.174 X(o=-0.17,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -4.93 K(o=-4.9,f=-8.5!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.892 17.053 -0.347 1.00 0.66 N ATOM 72 CA GLU A 7 5.572 16.464 0.950 1.00 0.63 C ATOM 73 C GLU A 7 4.080 16.163 1.062 1.00 0.59 C ATOM 74 O GLU A 7 3.680 15.180 1.684 1.00 0.56 O ATOM 75 CB GLU A 7 5.998 17.405 2.079 1.00 0.76 C ATOM 76 CG GLU A 7 5.825 16.799 3.465 1.00 0.78 C ATOM 77 CD GLU A 7 6.663 15.553 3.665 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.784 15.497 3.119 1.00 2.15 O ATOM 79 OE2 GLU A 7 6.196 14.630 4.366 1.00 1.96 O ATOM 0 HA GLU A 7 6.120 15.526 1.038 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.043 17.680 1.938 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.415 18.324 2.016 1.00 0.76 H new ATOM 0 HG2 GLU A 7 6.096 17.539 4.218 1.00 0.78 H new ATOM 0 HG3 GLU A 7 4.774 16.555 3.622 1.00 0.78 H new ATOM 86 N GLN A 8 3.262 17.014 0.452 1.00 0.64 N ATOM 87 CA GLN A 8 1.816 16.833 0.481 1.00 0.64 C ATOM 88 C GLN A 8 1.394 15.742 -0.496 1.00 0.58 C ATOM 89 O GLN A 8 0.462 14.981 -0.232 1.00 0.60 O ATOM 90 CB GLN A 8 1.110 18.146 0.139 1.00 0.74 C ATOM 91 CG GLN A 8 -0.404 18.069 0.252 1.00 1.08 C ATOM 92 CD GLN A 8 -1.066 19.429 0.156 1.00 1.55 C ATOM 93 OE1 GLN A 8 -1.401 19.894 -0.935 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.257 20.076 1.300 1.00 2.21 N ATOM 0 H GLN A 8 3.575 17.834 -0.067 1.00 0.64 H new ATOM 0 HA GLN A 8 1.527 16.529 1.487 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.476 18.930 0.802 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.376 18.438 -0.877 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.791 17.424 -0.537 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.671 17.606 1.202 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -0.964 19.653 2.180 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.697 20.996 1.298 1.00 2.21 H new ATOM 103 N LYS A 9 2.091 15.672 -1.625 1.00 0.56 N ATOM 104 CA LYS A 9 1.796 14.675 -2.646 1.00 0.54 C ATOM 105 C LYS A 9 1.898 13.267 -2.073 1.00 0.47 C ATOM 106 O LYS A 9 1.077 12.401 -2.377 1.00 0.52 O ATOM 107 CB LYS A 9 2.750 14.829 -3.831 1.00 0.59 C ATOM 108 CG LYS A 9 2.309 14.065 -5.069 1.00 0.86 C ATOM 109 CD LYS A 9 2.766 14.759 -6.343 1.00 1.16 C ATOM 110 CE LYS A 9 4.146 14.284 -6.770 1.00 1.65 C ATOM 111 NZ LYS A 9 4.264 14.188 -8.251 1.00 2.42 N ATOM 0 H LYS A 9 2.865 16.295 -1.856 1.00 0.56 H new ATOM 0 HA LYS A 9 0.774 14.834 -2.991 1.00 0.54 H new ATOM 0 HB2 LYS A 9 2.840 15.886 -4.079 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.741 14.485 -3.536 1.00 0.59 H new ATOM 0 HG2 LYS A 9 2.715 13.054 -5.038 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.223 13.972 -5.073 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.050 14.565 -7.141 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.784 15.837 -6.185 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.901 14.972 -6.389 1.00 1.65 H new ATOM 0 HE3 LYS A 9 4.349 13.310 -6.325 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 5.219 13.861 -8.503 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 3.560 13.513 -8.612 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 4.096 15.123 -8.674 1.00 2.42 H new ATOM 125 N ILE A 10 2.910 13.042 -1.242 1.00 0.42 N ATOM 126 CA ILE A 10 3.106 11.733 -0.635 1.00 0.38 C ATOM 127 C ILE A 10 2.019 11.432 0.383 1.00 0.38 C ATOM 128 O ILE A 10 1.492 10.324 0.420 1.00 0.38 O ATOM 129 CB ILE A 10 4.476 11.599 0.051 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.767 12.803 0.946 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.573 11.426 -0.985 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.000 12.625 1.805 1.00 0.95 C ATOM 0 H ILE A 10 3.601 13.743 -0.976 1.00 0.42 H new ATOM 0 HA ILE A 10 3.058 11.015 -1.453 1.00 0.38 H new ATOM 0 HB ILE A 10 4.450 10.712 0.684 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.891 13.689 0.323 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.907 12.985 1.590 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.536 11.333 -0.483 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.381 10.528 -1.572 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.590 12.293 -1.645 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.150 13.515 2.416 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.870 11.758 2.453 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.870 12.473 1.166 1.00 0.95 H new ATOM 144 N ASP A 11 1.677 12.422 1.208 1.00 0.41 N ATOM 145 CA ASP A 11 0.638 12.240 2.218 1.00 0.46 C ATOM 146 C ASP A 11 -0.582 11.573 1.596 1.00 0.46 C ATOM 147 O ASP A 11 -1.256 10.752 2.224 1.00 0.50 O ATOM 148 CB ASP A 11 0.247 13.587 2.831 1.00 0.54 C ATOM 149 CG ASP A 11 1.187 14.014 3.939 1.00 0.75 C ATOM 150 OD1 ASP A 11 2.413 14.041 3.701 1.00 1.48 O ATOM 151 OD2 ASP A 11 0.700 14.320 5.048 1.00 1.32 O ATOM 0 H ASP A 11 2.101 13.350 1.197 1.00 0.41 H new ATOM 0 HA ASP A 11 1.028 11.599 3.009 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.239 14.349 2.052 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.768 13.523 3.224 1.00 0.54 H new ATOM 156 N ASP A 12 -0.838 11.916 0.340 1.00 0.46 N ATOM 157 CA ASP A 12 -1.956 11.341 -0.392 1.00 0.51 C ATOM 158 C ASP A 12 -1.696 9.864 -0.645 1.00 0.48 C ATOM 159 O ASP A 12 -2.536 9.011 -0.356 1.00 0.52 O ATOM 160 CB ASP A 12 -2.164 12.074 -1.718 1.00 0.56 C ATOM 161 CG ASP A 12 -3.161 13.210 -1.600 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.359 12.929 -1.379 1.00 1.41 O ATOM 163 OD2 ASP A 12 -2.745 14.381 -1.727 1.00 1.28 O ATOM 0 H ASP A 12 -0.286 12.589 -0.192 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.861 11.450 0.205 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.209 12.467 -2.066 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.511 11.366 -2.471 1.00 0.56 H new ATOM 168 N ILE A 13 -0.511 9.569 -1.170 1.00 0.43 N ATOM 169 CA ILE A 13 -0.123 8.193 -1.445 1.00 0.44 C ATOM 170 C ILE A 13 -0.159 7.365 -0.167 1.00 0.44 C ATOM 171 O ILE A 13 -0.720 6.275 -0.143 1.00 0.47 O ATOM 172 CB ILE A 13 1.287 8.113 -2.063 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.393 9.041 -3.275 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.616 6.679 -2.456 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.745 8.999 -3.955 1.00 0.47 C ATOM 0 H ILE A 13 0.195 10.264 -1.413 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.838 7.792 -2.163 1.00 0.44 H new ATOM 0 HB ILE A 13 2.011 8.439 -1.316 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.624 8.770 -3.998 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.187 10.063 -2.958 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.615 6.641 -2.891 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.580 6.042 -1.572 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.889 6.326 -3.187 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.746 9.682 -4.805 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.518 9.299 -3.247 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.946 7.986 -4.303 1.00 0.47 H new ATOM 187 N ASP A 14 0.436 7.897 0.899 1.00 0.43 N ATOM 188 CA ASP A 14 0.468 7.212 2.189 1.00 0.47 C ATOM 189 C ASP A 14 -0.919 6.713 2.576 1.00 0.51 C ATOM 190 O ASP A 14 -1.060 5.671 3.216 1.00 0.55 O ATOM 191 CB ASP A 14 1.005 8.148 3.272 1.00 0.49 C ATOM 192 CG ASP A 14 1.921 7.437 4.249 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.492 6.392 3.874 1.00 1.26 O ATOM 194 OD2 ASP A 14 2.068 7.927 5.389 1.00 1.29 O ATOM 0 H ASP A 14 0.904 8.803 0.894 1.00 0.43 H new ATOM 0 HA ASP A 14 1.131 6.352 2.098 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.546 8.969 2.803 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.169 8.587 3.816 1.00 0.49 H new ATOM 199 N HIS A 15 -1.943 7.461 2.177 1.00 0.51 N ATOM 200 CA HIS A 15 -3.318 7.087 2.476 1.00 0.56 C ATOM 201 C HIS A 15 -3.760 5.936 1.583 1.00 0.57 C ATOM 202 O HIS A 15 -4.620 5.138 1.957 1.00 0.62 O ATOM 203 CB HIS A 15 -4.247 8.284 2.278 1.00 0.59 C ATOM 204 CG HIS A 15 -5.591 8.109 2.916 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.850 7.151 3.873 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.753 8.779 2.732 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.114 7.236 4.248 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.683 8.216 3.571 1.00 1.11 N ATOM 0 H HIS A 15 -1.846 8.327 1.647 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.370 6.766 3.516 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.772 9.175 2.689 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.380 8.458 1.210 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.918 9.602 2.053 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.599 6.611 4.983 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.657 8.508 3.657 1.00 1.11 H new ATOM 217 N GLU A 16 -3.164 5.858 0.398 1.00 0.54 N ATOM 218 CA GLU A 16 -3.492 4.809 -0.553 1.00 0.57 C ATOM 219 C GLU A 16 -2.675 3.550 -0.280 1.00 0.57 C ATOM 220 O GLU A 16 -3.156 2.434 -0.468 1.00 0.63 O ATOM 221 CB GLU A 16 -3.244 5.293 -1.982 1.00 0.56 C ATOM 222 CG GLU A 16 -3.729 6.712 -2.234 1.00 0.57 C ATOM 223 CD GLU A 16 -3.136 7.317 -3.491 1.00 1.30 C ATOM 224 OE1 GLU A 16 -2.075 6.835 -3.938 1.00 2.07 O ATOM 225 OE2 GLU A 16 -3.735 8.273 -4.029 1.00 1.99 O ATOM 0 H GLU A 16 -2.450 6.511 0.075 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.548 4.565 -0.437 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.176 5.239 -2.195 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.743 4.618 -2.678 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.816 6.712 -2.314 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.472 7.337 -1.379 1.00 0.57 H new ATOM 232 N ILE A 17 -1.441 3.741 0.171 1.00 0.54 N ATOM 233 CA ILE A 17 -0.552 2.627 0.476 1.00 0.57 C ATOM 234 C ILE A 17 -1.104 1.800 1.631 1.00 0.59 C ATOM 235 O ILE A 17 -0.913 0.585 1.691 1.00 0.62 O ATOM 236 CB ILE A 17 0.861 3.120 0.842 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.368 4.116 -0.201 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.819 1.944 0.964 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.350 5.127 0.352 1.00 0.94 C ATOM 0 H ILE A 17 -1.032 4.661 0.334 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.489 2.010 -0.420 1.00 0.57 H new ATOM 0 HB ILE A 17 0.810 3.627 1.806 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.844 3.567 -1.014 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.517 4.646 -0.629 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.813 2.310 1.223 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.467 1.267 1.743 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.864 1.412 0.014 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.666 5.800 -0.445 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.872 5.702 1.145 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.220 4.607 0.754 1.00 0.94 H new ATOM 251 N ALA A 18 -1.792 2.474 2.548 1.00 0.58 N ATOM 252 CA ALA A 18 -2.377 1.816 3.708 1.00 0.61 C ATOM 253 C ALA A 18 -3.706 1.158 3.355 1.00 0.62 C ATOM 254 O ALA A 18 -4.028 0.080 3.856 1.00 0.66 O ATOM 255 CB ALA A 18 -2.566 2.816 4.840 1.00 0.65 C ATOM 0 H ALA A 18 -1.958 3.480 2.508 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.691 1.035 4.036 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.004 2.312 5.701 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.600 3.237 5.119 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.230 3.616 4.512 1.00 0.65 H new ATOM 261 N ASP A 19 -4.476 1.811 2.490 1.00 0.61 N ATOM 262 CA ASP A 19 -5.771 1.286 2.071 1.00 0.64 C ATOM 263 C ASP A 19 -5.635 -0.137 1.539 1.00 0.61 C ATOM 264 O ASP A 19 -6.443 -1.010 1.857 1.00 0.66 O ATOM 265 CB ASP A 19 -6.386 2.188 0.999 1.00 0.66 C ATOM 266 CG ASP A 19 -7.839 1.850 0.724 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.483 1.239 1.602 1.00 1.64 O ATOM 268 OD2 ASP A 19 -8.332 2.197 -0.370 1.00 1.79 O ATOM 0 H ASP A 19 -4.226 2.704 2.066 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.427 1.267 2.941 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.311 3.228 1.316 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -5.813 2.094 0.077 1.00 0.66 H new ATOM 273 N LEU A 20 -4.605 -0.364 0.731 1.00 0.56 N ATOM 274 CA LEU A 20 -4.362 -1.682 0.159 1.00 0.54 C ATOM 275 C LEU A 20 -3.891 -2.661 1.227 1.00 0.52 C ATOM 276 O LEU A 20 -4.432 -3.759 1.360 1.00 0.50 O ATOM 277 CB LEU A 20 -3.325 -1.594 -0.963 1.00 0.58 C ATOM 278 CG LEU A 20 -3.494 -0.412 -1.921 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.633 -0.606 -3.157 1.00 0.63 C ATOM 280 CD2 LEU A 20 -4.955 -0.237 -2.313 1.00 0.62 C ATOM 0 H LEU A 20 -3.926 0.347 0.458 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.302 -2.048 -0.254 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.333 -1.538 -0.515 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.361 -2.517 -1.542 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.169 0.493 -1.408 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.764 0.243 -3.829 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.586 -0.678 -2.863 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.930 -1.522 -3.667 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.050 0.609 -2.994 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.310 -1.142 -2.806 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.552 -0.053 -1.420 1.00 0.62 H new ATOM 292 N GLN A 21 -2.877 -2.258 1.988 1.00 0.54 N ATOM 293 CA GLN A 21 -2.329 -3.102 3.046 1.00 0.55 C ATOM 294 C GLN A 21 -3.428 -3.591 3.983 1.00 0.53 C ATOM 295 O GLN A 21 -3.348 -4.693 4.527 1.00 0.53 O ATOM 296 CB GLN A 21 -1.271 -2.335 3.841 1.00 0.60 C ATOM 297 CG GLN A 21 -0.211 -3.228 4.465 1.00 0.87 C ATOM 298 CD GLN A 21 0.862 -2.441 5.191 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.968 -1.225 5.036 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.667 -3.134 5.988 1.00 1.74 N ATOM 0 H GLN A 21 -2.418 -1.352 1.892 1.00 0.54 H new ATOM 0 HA GLN A 21 -1.866 -3.970 2.577 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -0.785 -1.615 3.182 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -1.763 -1.765 4.629 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.687 -3.916 5.164 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.252 -3.834 3.686 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.543 -4.142 6.087 1.00 1.74 H new ATOM 0 HE22 GLN A 21 2.409 -2.659 6.501 1.00 1.74 H new ATOM 309 N ALA A 22 -4.455 -2.768 4.166 1.00 0.55 N ATOM 310 CA ALA A 22 -5.570 -3.119 5.035 1.00 0.57 C ATOM 311 C ALA A 22 -6.469 -4.160 4.377 1.00 0.55 C ATOM 312 O ALA A 22 -7.054 -5.007 5.053 1.00 0.65 O ATOM 313 CB ALA A 22 -6.372 -1.878 5.394 1.00 0.65 C ATOM 0 H ALA A 22 -4.537 -1.853 3.723 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.164 -3.551 5.950 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.202 -2.156 6.044 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.729 -1.166 5.912 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -6.761 -1.421 4.484 1.00 0.65 H new ATOM 319 N LYS A 23 -6.575 -4.090 3.055 1.00 0.53 N ATOM 320 CA LYS A 23 -7.403 -5.025 2.302 1.00 0.55 C ATOM 321 C LYS A 23 -6.775 -6.415 2.278 1.00 0.50 C ATOM 322 O LYS A 23 -7.480 -7.425 2.252 1.00 0.57 O ATOM 323 CB LYS A 23 -7.603 -4.521 0.872 1.00 0.61 C ATOM 324 CG LYS A 23 -8.768 -3.553 0.728 1.00 0.70 C ATOM 325 CD LYS A 23 -8.418 -2.389 -0.186 1.00 0.79 C ATOM 326 CE LYS A 23 -8.501 -2.787 -1.651 1.00 0.96 C ATOM 327 NZ LYS A 23 -8.384 -1.609 -2.554 1.00 1.53 N ATOM 0 H LYS A 23 -6.097 -3.395 2.482 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.371 -5.093 2.798 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.689 -4.030 0.537 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.766 -5.374 0.214 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.634 -4.082 0.330 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.050 -3.173 1.710 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -9.097 -1.558 0.005 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.411 -2.037 0.040 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -7.708 -3.499 -1.879 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.448 -3.294 -1.836 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -8.343 -1.932 -3.542 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -9.210 -0.990 -2.426 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -7.517 -1.082 -2.326 1.00 1.53 H new ATOM 341 N ARG A 24 -5.447 -6.462 2.284 1.00 0.46 N ATOM 342 CA ARG A 24 -4.729 -7.731 2.261 1.00 0.50 C ATOM 343 C ARG A 24 -4.849 -8.453 3.601 1.00 0.52 C ATOM 344 O ARG A 24 -5.015 -9.672 3.647 1.00 0.60 O ATOM 345 CB ARG A 24 -3.253 -7.499 1.926 1.00 0.61 C ATOM 346 CG ARG A 24 -2.423 -8.773 1.914 1.00 1.15 C ATOM 347 CD ARG A 24 -1.427 -8.780 0.765 1.00 1.41 C ATOM 348 NE ARG A 24 -1.158 -10.133 0.284 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.496 -11.051 0.984 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.034 -10.767 2.196 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.297 -12.257 0.472 1.00 2.74 N ATOM 0 H ARG A 24 -4.847 -5.637 2.305 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.178 -8.358 1.491 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.182 -7.020 0.949 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.829 -6.806 2.653 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -1.889 -8.870 2.860 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.082 -9.637 1.830 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.814 -8.174 -0.054 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.495 -8.318 1.090 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.498 -10.389 -0.643 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.186 -9.841 2.596 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.473 -11.475 2.727 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.651 -12.481 -0.458 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.210 -12.961 1.008 1.00 2.74 H new ATOM 365 N THR A 25 -4.759 -7.695 4.688 1.00 0.53 N ATOM 366 CA THR A 25 -4.852 -8.262 6.031 1.00 0.60 C ATOM 367 C THR A 25 -6.246 -8.811 6.305 1.00 0.59 C ATOM 368 O THR A 25 -6.406 -9.990 6.623 1.00 0.67 O ATOM 369 CB THR A 25 -4.501 -7.207 7.079 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.773 -6.140 6.498 1.00 0.77 O ATOM 371 CG2 THR A 25 -3.680 -7.753 8.227 1.00 0.81 C ATOM 0 H THR A 25 -4.622 -6.685 4.667 1.00 0.53 H new ATOM 0 HA THR A 25 -4.140 -9.085 6.092 1.00 0.60 H new ATOM 0 HB THR A 25 -5.458 -6.862 7.470 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.561 -5.476 7.187 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.466 -6.952 8.934 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.238 -8.542 8.731 1.00 0.81 H new ATOM 0 HG23 THR A 25 -2.744 -8.159 7.844 1.00 0.81 H new ATOM 379 N ARG A 26 -7.256 -7.951 6.187 1.00 0.56 N ATOM 380 CA ARG A 26 -8.637 -8.359 6.429 1.00 0.61 C ATOM 381 C ARG A 26 -8.953 -9.650 5.684 1.00 0.58 C ATOM 382 O ARG A 26 -9.650 -10.527 6.199 1.00 0.65 O ATOM 383 CB ARG A 26 -9.608 -7.250 6.014 1.00 0.64 C ATOM 384 CG ARG A 26 -9.576 -6.930 4.528 1.00 0.59 C ATOM 385 CD ARG A 26 -10.748 -7.564 3.797 1.00 1.02 C ATOM 386 NE ARG A 26 -12.027 -7.008 4.231 1.00 1.36 N ATOM 387 CZ ARG A 26 -13.200 -7.612 4.047 1.00 1.88 C ATOM 388 NH1 ARG A 26 -13.260 -8.789 3.435 1.00 2.38 N ATOM 389 NH2 ARG A 26 -14.315 -7.037 4.475 1.00 2.54 N ATOM 0 H ARG A 26 -7.144 -6.971 5.926 1.00 0.56 H new ATOM 0 HA ARG A 26 -8.757 -8.539 7.497 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.620 -7.544 6.291 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.374 -6.346 6.576 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.599 -5.849 4.387 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -8.641 -7.288 4.098 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.632 -7.412 2.724 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.743 -8.640 3.969 1.00 1.02 H new ATOM 0 HE ARG A 26 -12.022 -6.104 4.703 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.405 -9.235 3.103 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -14.161 -9.247 3.297 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -14.275 -6.133 4.945 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -15.213 -7.499 4.334 1.00 2.54 H new ATOM 403 N LEU A 27 -8.413 -9.773 4.476 1.00 0.51 N ATOM 404 CA LEU A 27 -8.620 -10.969 3.676 1.00 0.51 C ATOM 405 C LEU A 27 -7.940 -12.157 4.343 1.00 0.53 C ATOM 406 O LEU A 27 -8.487 -13.260 4.382 1.00 0.59 O ATOM 407 CB LEU A 27 -8.071 -10.774 2.260 1.00 0.47 C ATOM 408 CG LEU A 27 -9.132 -10.633 1.167 1.00 0.66 C ATOM 409 CD1 LEU A 27 -10.040 -9.447 1.454 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.473 -10.484 -0.196 1.00 1.35 C ATOM 0 H LEU A 27 -7.832 -9.061 4.033 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.691 -11.161 3.604 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.441 -9.884 2.250 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.430 -11.621 2.016 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.741 -11.537 1.159 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.788 -9.363 0.666 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.538 -9.593 2.413 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -9.446 -8.534 1.489 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.241 -10.385 -0.963 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.840 -9.596 -0.199 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -7.864 -11.364 -0.404 1.00 1.35 H new ATOM 599 N GLU B 7 -6.525 -16.403 -0.640 1.00 0.60 N ATOM 600 CA GLU B 7 -5.069 -16.340 -0.607 1.00 0.59 C ATOM 601 C GLU B 7 -4.520 -15.831 -1.935 1.00 0.57 C ATOM 602 O GLU B 7 -3.467 -15.194 -1.981 1.00 0.53 O ATOM 603 CB GLU B 7 -4.486 -17.719 -0.292 1.00 0.75 C ATOM 604 CG GLU B 7 -3.318 -17.678 0.681 1.00 0.78 C ATOM 605 CD GLU B 7 -2.848 -19.062 1.085 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.632 -20.022 0.936 1.00 1.94 O ATOM 607 OE2 GLU B 7 -1.696 -19.185 1.551 1.00 1.93 O ATOM 0 HA GLU B 7 -4.775 -15.643 0.178 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.272 -18.350 0.123 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.158 -18.187 -1.221 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.489 -17.135 0.226 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.611 -17.123 1.572 1.00 0.78 H new ATOM 614 N GLN B 8 -5.242 -16.110 -3.014 1.00 0.64 N ATOM 615 CA GLN B 8 -4.829 -15.672 -4.339 1.00 0.69 C ATOM 616 C GLN B 8 -5.223 -14.216 -4.555 1.00 0.63 C ATOM 617 O GLN B 8 -4.467 -13.429 -5.127 1.00 0.67 O ATOM 618 CB GLN B 8 -5.468 -16.554 -5.415 1.00 0.82 C ATOM 619 CG GLN B 8 -4.718 -16.539 -6.737 1.00 1.18 C ATOM 620 CD GLN B 8 -5.646 -16.447 -7.933 1.00 1.54 C ATOM 621 OE1 GLN B 8 -5.599 -17.282 -8.836 1.00 2.16 O ATOM 622 NE2 GLN B 8 -6.496 -15.427 -7.945 1.00 2.22 N ATOM 0 H GLN B 8 -6.115 -16.637 -2.996 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.745 -15.761 -4.413 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.521 -17.579 -5.048 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.492 -16.222 -5.584 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.029 -15.694 -6.750 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.115 -17.443 -6.819 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -6.501 -14.758 -7.175 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -7.144 -15.313 -8.724 1.00 2.22 H new ATOM 631 N LYS B 9 -6.413 -13.866 -4.082 1.00 0.57 N ATOM 632 CA LYS B 9 -6.917 -12.507 -4.210 1.00 0.58 C ATOM 633 C LYS B 9 -5.996 -11.521 -3.500 1.00 0.50 C ATOM 634 O LYS B 9 -5.813 -10.391 -3.952 1.00 0.59 O ATOM 635 CB LYS B 9 -8.334 -12.409 -3.638 1.00 0.64 C ATOM 636 CG LYS B 9 -9.328 -11.753 -4.583 1.00 1.01 C ATOM 637 CD LYS B 9 -10.732 -12.301 -4.383 1.00 1.26 C ATOM 638 CE LYS B 9 -11.521 -11.463 -3.390 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.439 -12.013 -2.009 1.00 2.37 N ATOM 0 H LYS B 9 -7.047 -14.507 -3.605 1.00 0.57 H new ATOM 0 HA LYS B 9 -6.946 -12.252 -5.269 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.687 -13.410 -3.391 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.303 -11.843 -2.707 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.330 -10.675 -4.420 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.015 -11.918 -5.614 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.255 -12.322 -5.339 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.675 -13.330 -4.028 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.142 -10.441 -3.396 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -12.565 -11.418 -3.701 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -11.990 -11.413 -1.363 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -11.824 -12.979 -1.997 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -10.446 -12.032 -1.701 1.00 2.37 H new ATOM 653 N ILE B 10 -5.415 -11.955 -2.384 1.00 0.41 N ATOM 654 CA ILE B 10 -4.514 -11.100 -1.626 1.00 0.38 C ATOM 655 C ILE B 10 -3.193 -10.910 -2.354 1.00 0.36 C ATOM 656 O ILE B 10 -2.679 -9.798 -2.430 1.00 0.37 O ATOM 657 CB ILE B 10 -4.226 -11.644 -0.216 1.00 0.42 C ATOM 658 CG1 ILE B 10 -3.841 -13.123 -0.262 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.426 -11.429 0.691 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.323 -13.649 1.059 1.00 1.11 C ATOM 0 H ILE B 10 -5.552 -12.886 -1.990 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.026 -10.143 -1.528 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.379 -11.092 0.192 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.710 -13.708 -0.562 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.079 -13.269 -1.027 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.206 -11.819 1.685 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.644 -10.363 0.760 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.291 -11.950 0.280 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.068 -14.704 0.956 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.435 -13.088 1.351 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.092 -13.534 1.823 1.00 1.11 H new ATOM 672 N ASP B 11 -2.647 -11.996 -2.899 1.00 0.39 N ATOM 673 CA ASP B 11 -1.386 -11.923 -3.629 1.00 0.47 C ATOM 674 C ASP B 11 -1.437 -10.780 -4.633 1.00 0.48 C ATOM 675 O ASP B 11 -0.443 -10.089 -4.873 1.00 0.52 O ATOM 676 CB ASP B 11 -1.105 -13.244 -4.348 1.00 0.58 C ATOM 677 CG ASP B 11 -0.275 -14.195 -3.508 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.693 -14.502 -2.372 1.00 1.45 O ATOM 679 OD2 ASP B 11 0.791 -14.632 -3.987 1.00 1.51 O ATOM 0 H ASP B 11 -3.055 -12.929 -2.849 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.580 -11.740 -2.919 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.050 -13.722 -4.606 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -0.584 -13.041 -5.284 1.00 0.58 H new ATOM 684 N ASP B 12 -2.621 -10.570 -5.194 1.00 0.48 N ATOM 685 CA ASP B 12 -2.828 -9.496 -6.152 1.00 0.53 C ATOM 686 C ASP B 12 -2.690 -8.156 -5.449 1.00 0.49 C ATOM 687 O ASP B 12 -2.002 -7.253 -5.926 1.00 0.54 O ATOM 688 CB ASP B 12 -4.208 -9.615 -6.802 1.00 0.60 C ATOM 689 CG ASP B 12 -4.165 -10.365 -8.119 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.638 -11.497 -8.140 1.00 1.44 O ATOM 691 OD2 ASP B 12 -4.656 -9.819 -9.129 1.00 1.32 O ATOM 0 H ASP B 12 -3.451 -11.130 -5.001 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.075 -9.570 -6.937 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.886 -10.126 -6.118 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.615 -8.618 -6.968 1.00 0.60 H new ATOM 696 N ILE B 13 -3.339 -8.044 -4.295 1.00 0.43 N ATOM 697 CA ILE B 13 -3.280 -6.825 -3.506 1.00 0.44 C ATOM 698 C ILE B 13 -1.845 -6.540 -3.080 1.00 0.42 C ATOM 699 O ILE B 13 -1.360 -5.424 -3.224 1.00 0.45 O ATOM 700 CB ILE B 13 -4.172 -6.918 -2.251 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.589 -7.351 -2.636 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.199 -5.585 -1.516 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.534 -7.440 -1.457 1.00 0.50 C ATOM 0 H ILE B 13 -3.911 -8.784 -3.888 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.648 -6.013 -4.133 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.752 -7.669 -1.581 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -5.992 -6.645 -3.362 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.542 -8.322 -3.128 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.833 -5.669 -0.633 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.187 -5.317 -1.212 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.596 -4.814 -2.176 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.519 -7.752 -1.803 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.154 -8.168 -0.740 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.610 -6.464 -0.977 1.00 0.50 H new ATOM 715 N ASP B 14 -1.168 -7.565 -2.565 1.00 0.40 N ATOM 716 CA ASP B 14 0.217 -7.430 -2.124 1.00 0.43 C ATOM 717 C ASP B 14 1.064 -6.730 -3.181 1.00 0.46 C ATOM 718 O ASP B 14 2.001 -5.999 -2.858 1.00 0.48 O ATOM 719 CB ASP B 14 0.810 -8.806 -1.812 1.00 0.44 C ATOM 720 CG ASP B 14 1.698 -8.790 -0.584 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.530 -7.883 0.258 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.563 -9.682 -0.465 1.00 1.13 O ATOM 0 H ASP B 14 -1.558 -8.500 -2.443 1.00 0.40 H new ATOM 0 HA ASP B 14 0.224 -6.822 -1.220 1.00 0.43 H new ATOM 0 HB2 ASP B 14 0.001 -9.521 -1.662 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.387 -9.152 -2.669 1.00 0.44 H new ATOM 727 N HIS B 15 0.724 -6.952 -4.446 1.00 0.47 N ATOM 728 CA HIS B 15 1.449 -6.335 -5.547 1.00 0.52 C ATOM 729 C HIS B 15 1.058 -4.869 -5.686 1.00 0.53 C ATOM 730 O HIS B 15 1.852 -4.040 -6.136 1.00 0.56 O ATOM 731 CB HIS B 15 1.165 -7.077 -6.852 1.00 0.56 C ATOM 732 CG HIS B 15 2.130 -6.750 -7.949 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.289 -6.032 -7.742 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.106 -7.048 -9.270 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.935 -5.902 -8.888 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.239 -6.510 -9.830 1.00 1.19 N ATOM 0 H HIS B 15 -0.048 -7.554 -4.733 1.00 0.47 H new ATOM 0 HA HIS B 15 2.516 -6.395 -5.333 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.192 -8.150 -6.663 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.155 -6.837 -7.184 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.339 -7.605 -9.787 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.873 -5.386 -9.029 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.500 -6.571 -10.814 1.00 1.19 H new ATOM 745 N GLU B 16 -0.173 -4.557 -5.295 1.00 0.52 N ATOM 746 CA GLU B 16 -0.674 -3.193 -5.377 1.00 0.56 C ATOM 747 C GLU B 16 -0.263 -2.388 -4.149 1.00 0.57 C ATOM 748 O GLU B 16 -0.023 -1.185 -4.235 1.00 0.64 O ATOM 749 CB GLU B 16 -2.197 -3.194 -5.515 1.00 0.58 C ATOM 750 CG GLU B 16 -2.721 -4.245 -6.482 1.00 0.59 C ATOM 751 CD GLU B 16 -2.712 -3.767 -7.921 1.00 1.29 C ATOM 752 OE1 GLU B 16 -1.611 -3.651 -8.501 1.00 2.03 O ATOM 753 OE2 GLU B 16 -3.805 -3.509 -8.468 1.00 1.99 O ATOM 0 H GLU B 16 -0.840 -5.230 -4.919 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.237 -2.724 -6.259 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.642 -3.361 -4.534 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.524 -2.209 -5.850 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.113 -5.146 -6.398 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.738 -4.519 -6.200 1.00 0.59 H new ATOM 760 N ILE B 17 -0.179 -3.064 -3.009 1.00 0.53 N ATOM 761 CA ILE B 17 0.205 -2.422 -1.760 1.00 0.57 C ATOM 762 C ILE B 17 1.644 -1.925 -1.831 1.00 0.57 C ATOM 763 O ILE B 17 1.988 -0.886 -1.264 1.00 0.61 O ATOM 764 CB ILE B 17 0.070 -3.391 -0.567 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.305 -4.058 -0.574 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.300 -2.655 0.746 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.319 -5.425 0.074 1.00 1.06 C ATOM 0 H ILE B 17 -0.373 -4.062 -2.925 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.469 -1.578 -1.611 1.00 0.57 H new ATOM 0 HB ILE B 17 0.830 -4.167 -0.664 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.015 -3.413 -0.057 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.650 -4.150 -1.604 1.00 0.58 H new ATOM 0 HG21 ILE B 17 0.201 -3.354 1.577 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.301 -2.225 0.751 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.438 -1.859 0.851 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.327 -5.837 0.032 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.634 -6.086 -0.457 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.006 -5.338 1.114 1.00 1.06 H new ATOM 779 N ALA B 18 2.481 -2.682 -2.532 1.00 0.53 N ATOM 780 CA ALA B 18 3.888 -2.337 -2.686 1.00 0.55 C ATOM 781 C ALA B 18 4.079 -1.243 -3.730 1.00 0.55 C ATOM 782 O ALA B 18 4.946 -0.380 -3.586 1.00 0.57 O ATOM 783 CB ALA B 18 4.692 -3.573 -3.060 1.00 0.58 C ATOM 0 H ALA B 18 2.207 -3.543 -3.005 1.00 0.53 H new ATOM 0 HA ALA B 18 4.249 -1.953 -1.732 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.742 -3.304 -3.173 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.592 -4.323 -2.276 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.319 -3.979 -4.000 1.00 0.58 H new ATOM 789 N ASP B 19 3.266 -1.282 -4.783 1.00 0.55 N ATOM 790 CA ASP B 19 3.352 -0.288 -5.848 1.00 0.57 C ATOM 791 C ASP B 19 3.241 1.124 -5.281 1.00 0.55 C ATOM 792 O ASP B 19 4.041 2.002 -5.609 1.00 0.57 O ATOM 793 CB ASP B 19 2.251 -0.525 -6.885 1.00 0.61 C ATOM 794 CG ASP B 19 2.783 -1.152 -8.159 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.216 -0.398 -9.056 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.766 -2.396 -8.261 1.00 1.57 O ATOM 0 H ASP B 19 2.543 -1.988 -4.921 1.00 0.55 H new ATOM 0 HA ASP B 19 4.323 -0.390 -6.332 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.485 -1.172 -6.457 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.770 0.424 -7.123 1.00 0.61 H new ATOM 801 N LEU B 20 2.249 1.334 -4.425 1.00 0.52 N ATOM 802 CA LEU B 20 2.036 2.637 -3.809 1.00 0.52 C ATOM 803 C LEU B 20 3.217 3.019 -2.926 1.00 0.50 C ATOM 804 O LEU B 20 3.771 4.110 -3.050 1.00 0.50 O ATOM 805 CB LEU B 20 0.747 2.636 -2.985 1.00 0.57 C ATOM 806 CG LEU B 20 -0.444 1.933 -3.636 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.714 2.209 -2.851 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.606 2.372 -5.084 1.00 0.62 C ATOM 0 H LEU B 20 1.579 0.619 -4.142 1.00 0.52 H new ATOM 0 HA LEU B 20 1.946 3.375 -4.606 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.949 2.160 -2.026 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.468 3.669 -2.776 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.255 0.860 -3.626 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.553 1.702 -3.327 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.599 1.841 -1.831 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.903 3.282 -2.830 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.460 1.859 -5.527 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.771 3.449 -5.121 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.296 2.123 -5.643 1.00 0.62 H new ATOM 820 N GLN B 21 3.597 2.111 -2.031 1.00 0.51 N ATOM 821 CA GLN B 21 4.714 2.352 -1.122 1.00 0.52 C ATOM 822 C GLN B 21 5.941 2.854 -1.879 1.00 0.51 C ATOM 823 O GLN B 21 6.746 3.613 -1.340 1.00 0.51 O ATOM 824 CB GLN B 21 5.060 1.073 -0.358 1.00 0.56 C ATOM 825 CG GLN B 21 6.063 1.286 0.765 1.00 0.88 C ATOM 826 CD GLN B 21 6.658 -0.013 1.270 1.00 1.31 C ATOM 827 OE1 GLN B 21 6.998 -0.900 0.486 1.00 1.98 O ATOM 828 NE2 GLN B 21 6.787 -0.132 2.586 1.00 1.93 N ATOM 0 H GLN B 21 3.148 1.202 -1.916 1.00 0.51 H new ATOM 0 HA GLN B 21 4.410 3.122 -0.413 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.146 0.650 0.058 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.461 0.339 -1.057 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.864 1.936 0.413 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.574 1.802 1.591 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.492 0.629 3.198 1.00 1.93 H new ATOM 0 HE22 GLN B 21 7.181 -0.984 2.985 1.00 1.93 H new ATOM 837 N ALA B 22 6.074 2.427 -3.131 1.00 0.52 N ATOM 838 CA ALA B 22 7.200 2.836 -3.960 1.00 0.55 C ATOM 839 C ALA B 22 7.057 4.289 -4.398 1.00 0.54 C ATOM 840 O ALA B 22 8.041 5.023 -4.482 1.00 0.62 O ATOM 841 CB ALA B 22 7.319 1.927 -5.174 1.00 0.60 C ATOM 0 H ALA B 22 5.416 1.799 -3.592 1.00 0.52 H new ATOM 0 HA ALA B 22 8.109 2.750 -3.365 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.164 2.244 -5.785 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.474 0.899 -4.845 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.404 1.985 -5.763 1.00 0.60 H new ATOM 847 N LYS B 23 5.824 4.699 -4.674 1.00 0.54 N ATOM 848 CA LYS B 23 5.551 6.066 -5.102 1.00 0.55 C ATOM 849 C LYS B 23 5.832 7.058 -3.977 1.00 0.49 C ATOM 850 O LYS B 23 6.223 8.199 -4.226 1.00 0.55 O ATOM 851 CB LYS B 23 4.098 6.203 -5.562 1.00 0.59 C ATOM 852 CG LYS B 23 3.625 5.061 -6.449 1.00 0.69 C ATOM 853 CD LYS B 23 4.566 4.835 -7.622 1.00 0.76 C ATOM 854 CE LYS B 23 4.271 3.522 -8.330 1.00 0.96 C ATOM 855 NZ LYS B 23 3.498 3.729 -9.586 1.00 1.43 N ATOM 0 H LYS B 23 4.998 4.104 -4.609 1.00 0.54 H new ATOM 0 HA LYS B 23 6.213 6.292 -5.938 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.453 6.261 -4.685 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.985 7.142 -6.104 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.553 4.147 -5.859 1.00 0.69 H new ATOM 0 HG3 LYS B 23 2.624 5.280 -6.822 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.472 5.659 -8.329 1.00 0.76 H new ATOM 0 HD3 LYS B 23 5.597 4.835 -7.268 1.00 0.76 H new ATOM 0 HE2 LYS B 23 5.208 3.015 -8.560 1.00 0.96 H new ATOM 0 HE3 LYS B 23 3.710 2.868 -7.662 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 3.318 2.810 -10.038 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 2.592 4.190 -9.364 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 4.044 4.332 -10.234 1.00 1.43 H new ATOM 869 N ARG B 24 5.628 6.620 -2.739 1.00 0.45 N ATOM 870 CA ARG B 24 5.857 7.475 -1.581 1.00 0.47 C ATOM 871 C ARG B 24 7.350 7.645 -1.310 1.00 0.52 C ATOM 872 O ARG B 24 7.821 8.752 -1.051 1.00 0.60 O ATOM 873 CB ARG B 24 5.166 6.894 -0.346 1.00 0.55 C ATOM 874 CG ARG B 24 5.349 7.734 0.907 1.00 1.05 C ATOM 875 CD ARG B 24 4.077 7.784 1.738 1.00 1.09 C ATOM 876 NE ARG B 24 3.827 9.119 2.277 1.00 1.29 N ATOM 877 CZ ARG B 24 4.463 9.624 3.331 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.388 8.910 3.961 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.174 10.846 3.757 1.00 2.12 N ATOM 0 H ARG B 24 5.305 5.679 -2.512 1.00 0.45 H new ATOM 0 HA ARG B 24 5.434 8.456 -1.799 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.101 6.791 -0.551 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.554 5.892 -0.161 1.00 0.55 H new ATOM 0 HG2 ARG B 24 6.160 7.322 1.507 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.642 8.746 0.628 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.231 7.477 1.124 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.152 7.070 2.558 1.00 1.09 H new ATOM 0 HE ARG B 24 3.124 9.698 1.818 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.614 7.969 3.638 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.873 9.302 4.768 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.464 11.399 3.277 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.662 11.233 4.565 1.00 2.12 H new ATOM 893 N THR B 25 8.088 6.542 -1.368 1.00 0.52 N ATOM 894 CA THR B 25 9.525 6.569 -1.126 1.00 0.60 C ATOM 895 C THR B 25 10.243 7.429 -2.160 1.00 0.61 C ATOM 896 O THR B 25 10.988 8.344 -1.810 1.00 0.67 O ATOM 897 CB THR B 25 10.097 5.154 -1.156 1.00 0.64 C ATOM 898 OG1 THR B 25 9.096 4.201 -0.846 1.00 0.70 O ATOM 899 CG2 THR B 25 11.243 4.950 -0.190 1.00 0.75 C ATOM 0 H THR B 25 7.714 5.617 -1.581 1.00 0.52 H new ATOM 0 HA THR B 25 9.685 7.004 -0.140 1.00 0.60 H new ATOM 0 HB THR B 25 10.471 5.016 -2.170 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.581 3.993 -1.653 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.602 3.923 -0.263 1.00 0.75 H new ATOM 0 HG22 THR B 25 12.053 5.636 -0.437 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.901 5.143 0.827 1.00 0.75 H new ATOM 907 N ARG B 26 10.017 7.126 -3.436 1.00 0.61 N ATOM 908 CA ARG B 26 10.648 7.871 -4.520 1.00 0.68 C ATOM 909 C ARG B 26 10.455 9.370 -4.321 1.00 0.64 C ATOM 910 O ARG B 26 11.389 10.157 -4.484 1.00 0.71 O ATOM 911 CB ARG B 26 10.075 7.437 -5.870 1.00 0.72 C ATOM 912 CG ARG B 26 8.556 7.396 -5.904 1.00 0.67 C ATOM 913 CD ARG B 26 7.983 8.574 -6.674 1.00 1.10 C ATOM 914 NE ARG B 26 8.408 8.575 -8.072 1.00 1.56 N ATOM 915 CZ ARG B 26 7.839 7.836 -9.022 1.00 2.14 C ATOM 916 NH1 ARG B 26 6.823 7.032 -8.730 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.288 7.900 -10.268 1.00 2.89 N ATOM 0 H ARG B 26 9.403 6.372 -3.743 1.00 0.61 H new ATOM 0 HA ARG B 26 11.716 7.655 -4.510 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.429 8.121 -6.642 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.462 6.449 -6.118 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.227 6.465 -6.364 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.168 7.403 -4.885 1.00 0.67 H new ATOM 0 HD2 ARG B 26 6.894 8.543 -6.626 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.296 9.504 -6.199 1.00 1.10 H new ATOM 0 HE ARG B 26 9.187 9.178 -8.336 1.00 1.56 H new ATOM 0 HH11 ARG B 26 6.474 6.978 -7.773 1.00 2.60 H new ATOM 0 HH12 ARG B 26 6.392 6.469 -9.463 1.00 2.60 H new ATOM 0 HH21 ARG B 26 9.069 8.515 -10.498 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.853 7.334 -10.997 1.00 2.89 H new ATOM 931 N LEU B 27 9.240 9.756 -3.949 1.00 0.57 N ATOM 932 CA LEU B 27 8.937 11.159 -3.709 1.00 0.55 C ATOM 933 C LEU B 27 9.769 11.682 -2.546 1.00 0.56 C ATOM 934 O LEU B 27 10.218 12.827 -2.557 1.00 0.61 O ATOM 935 CB LEU B 27 7.446 11.350 -3.417 1.00 0.51 C ATOM 936 CG LEU B 27 6.637 11.977 -4.557 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.804 10.921 -5.268 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.747 13.093 -4.033 1.00 1.34 C ATOM 0 H LEU B 27 8.454 9.121 -3.808 1.00 0.57 H new ATOM 0 HA LEU B 27 9.186 11.723 -4.608 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.012 10.380 -3.174 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.342 11.976 -2.531 1.00 0.51 H new ATOM 0 HG LEU B 27 7.336 12.404 -5.276 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.237 11.387 -6.074 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.462 10.157 -5.682 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.116 10.462 -4.558 1.00 1.38 H new ATOM 0 HD21 LEU B 27 5.181 13.525 -4.858 1.00 1.34 H new ATOM 0 HD22 LEU B 27 5.057 12.690 -3.291 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.364 13.865 -3.573 1.00 1.34 H new ATOM 950 N VAL B 28 9.980 10.830 -1.545 1.00 0.57 N ATOM 951 CA VAL B 28 10.769 11.211 -0.382 1.00 0.63 C ATOM 952 C VAL B 28 12.200 11.520 -0.790 1.00 0.73 C ATOM 953 O VAL B 28 12.770 12.533 -0.384 1.00 0.79 O ATOM 954 CB VAL B 28 10.777 10.105 0.686 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.517 10.567 1.933 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.356 9.676 1.027 1.00 0.63 C ATOM 0 H VAL B 28 9.617 9.877 -1.518 1.00 0.57 H new ATOM 0 HA VAL B 28 10.306 12.101 0.044 1.00 0.63 H new ATOM 0 HB VAL B 28 11.304 9.241 0.280 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.511 9.770 2.676 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.547 10.814 1.674 1.00 0.77 H new ATOM 0 HG13 VAL B 28 11.024 11.449 2.343 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.384 8.893 1.784 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.800 10.531 1.410 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.866 9.296 0.131 1.00 0.63 H new ATOM 966 N GLN B 29 12.774 10.645 -1.610 1.00 0.80 N ATOM 967 CA GLN B 29 14.137 10.831 -2.090 1.00 0.92 C ATOM 968 C GLN B 29 14.291 12.224 -2.685 1.00 0.94 C ATOM 969 O GLN B 29 15.351 12.842 -2.594 1.00 1.02 O ATOM 970 CB GLN B 29 14.488 9.768 -3.134 1.00 1.05 C ATOM 971 CG GLN B 29 15.211 8.563 -2.556 1.00 1.34 C ATOM 972 CD GLN B 29 14.429 7.275 -2.724 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.941 6.968 -3.812 1.00 2.33 O ATOM 974 NE2 GLN B 29 14.305 6.513 -1.644 1.00 1.99 N ATOM 0 H GLN B 29 12.316 9.801 -1.955 1.00 0.80 H new ATOM 0 HA GLN B 29 14.822 10.726 -1.249 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.572 9.433 -3.621 1.00 1.05 H new ATOM 0 HB3 GLN B 29 15.112 10.220 -3.905 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.182 8.460 -3.041 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.401 8.732 -1.496 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.726 6.806 -0.762 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.789 5.635 -1.696 1.00 1.99 H new ATOM 983 N GLN B 30 13.209 12.716 -3.284 1.00 0.93 N ATOM 984 CA GLN B 30 13.204 14.041 -3.883 1.00 1.05 C ATOM 985 C GLN B 30 13.225 15.114 -2.800 1.00 1.03 C ATOM 986 O GLN B 30 13.758 16.205 -3.003 1.00 1.16 O ATOM 987 CB GLN B 30 11.971 14.219 -4.771 1.00 1.14 C ATOM 988 CG GLN B 30 11.860 13.180 -5.874 1.00 1.56 C ATOM 989 CD GLN B 30 12.835 13.428 -7.008 1.00 1.85 C ATOM 990 OE1 GLN B 30 13.623 12.552 -7.367 1.00 2.32 O ATOM 991 NE2 GLN B 30 12.785 14.625 -7.580 1.00 2.39 N ATOM 0 H GLN B 30 12.325 12.213 -3.366 1.00 0.93 H new ATOM 0 HA GLN B 30 14.098 14.144 -4.497 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.077 14.174 -4.150 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.997 15.212 -5.220 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.040 12.190 -5.455 1.00 1.56 H new ATOM 0 HG3 GLN B 30 10.843 13.180 -6.267 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.116 15.320 -7.250 1.00 2.39 H new ATOM 0 HE22 GLN B 30 13.416 14.849 -8.350 1.00 2.39 H new ATOM 1000 N HIS B 31 12.647 14.795 -1.641 1.00 0.92 N ATOM 1001 CA HIS B 31 12.611 15.735 -0.526 1.00 1.01 C ATOM 1002 C HIS B 31 12.753 15.006 0.810 1.00 1.11 C ATOM 1003 O HIS B 31 11.796 14.898 1.576 1.00 1.33 O ATOM 1004 CB HIS B 31 11.315 16.551 -0.547 1.00 1.26 C ATOM 1005 CG HIS B 31 10.080 15.735 -0.326 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.535 14.923 -1.294 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.277 15.614 0.759 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.451 14.341 -0.818 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.273 14.740 0.427 1.00 3.18 N ATOM 0 H HIS B 31 12.200 13.897 -1.453 1.00 0.92 H new ATOM 0 HA HIS B 31 13.455 16.416 -0.637 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.371 17.323 0.221 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.234 17.061 -1.507 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.911 14.792 -2.233 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.404 16.113 1.708 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.816 13.653 -1.357 1.00 2.71 H new