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 Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.044) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.0938 X(o=-0.094,f=-0.32) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.16) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.0692 USER MOD Single : B 8 GLN : amide:sc= -0.543 X(o=-0.54,f=-0.15) USER MOD Single : B 9 LYS NZ :NH3+ -171:sc= -0.0199 (180deg=-0.15) USER MOD Single : B 15 HIS : no HE2:sc= 0.3 K(o=0.3,f=-1.5) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.0422 USER MOD Single : B 29 GLN : amide:sc= -0.474 X(o=-0.47,f=-0.43) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : B 31 HIS : no HE2:sc= -2.39! C(o=-2.4!,f=-8.3!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.797 16.977 -0.031 1.00 0.66 N ATOM 72 CA GLU A 7 5.435 16.301 1.209 1.00 0.63 C ATOM 73 C GLU A 7 3.926 16.101 1.305 1.00 0.59 C ATOM 74 O GLU A 7 3.454 15.151 1.927 1.00 0.56 O ATOM 75 CB GLU A 7 5.931 17.102 2.414 1.00 0.76 C ATOM 76 CG GLU A 7 5.803 16.356 3.732 1.00 0.78 C ATOM 77 CD GLU A 7 4.537 16.714 4.484 1.00 1.41 C ATOM 78 OE1 GLU A 7 4.345 17.910 4.787 1.00 1.96 O ATOM 79 OE2 GLU A 7 3.737 15.799 4.770 1.00 2.15 O ATOM 0 HA GLU A 7 5.912 15.321 1.209 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.976 17.370 2.257 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.369 18.034 2.477 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.816 15.283 3.541 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.668 16.579 4.357 1.00 0.78 H new ATOM 86 N GLN A 8 3.173 16.999 0.681 1.00 0.64 N ATOM 87 CA GLN A 8 1.718 16.913 0.693 1.00 0.64 C ATOM 88 C GLN A 8 1.240 15.870 -0.310 1.00 0.58 C ATOM 89 O GLN A 8 0.292 15.127 -0.050 1.00 0.60 O ATOM 90 CB GLN A 8 1.099 18.274 0.368 1.00 0.74 C ATOM 91 CG GLN A 8 -0.331 18.425 0.858 1.00 1.08 C ATOM 92 CD GLN A 8 -0.410 18.773 2.331 1.00 1.55 C ATOM 93 OE1 GLN A 8 0.112 19.800 2.767 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.064 17.917 3.107 1.00 2.21 N ATOM 0 H GLN A 8 3.545 17.794 0.161 1.00 0.64 H new ATOM 0 HA GLN A 8 1.400 16.613 1.691 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.711 19.058 0.814 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.122 18.426 -0.711 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.830 19.202 0.278 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.872 17.496 0.679 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.481 17.078 2.703 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.149 18.098 4.107 1.00 2.21 H new ATOM 103 N LYS A 9 1.909 15.818 -1.456 1.00 0.56 N ATOM 104 CA LYS A 9 1.563 14.864 -2.501 1.00 0.54 C ATOM 105 C LYS A 9 1.695 13.435 -1.993 1.00 0.47 C ATOM 106 O LYS A 9 0.866 12.577 -2.299 1.00 0.52 O ATOM 107 CB LYS A 9 2.456 15.071 -3.727 1.00 0.59 C ATOM 108 CG LYS A 9 1.699 15.029 -5.045 1.00 0.86 C ATOM 109 CD LYS A 9 2.194 16.096 -6.008 1.00 1.16 C ATOM 110 CE LYS A 9 1.998 17.492 -5.441 1.00 1.65 C ATOM 111 NZ LYS A 9 1.608 18.471 -6.493 1.00 2.42 N ATOM 0 H LYS A 9 2.695 16.427 -1.685 1.00 0.56 H new ATOM 0 HA LYS A 9 0.525 15.034 -2.787 1.00 0.54 H new ATOM 0 HB2 LYS A 9 2.963 16.032 -3.639 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.229 14.303 -3.737 1.00 0.59 H new ATOM 0 HG2 LYS A 9 1.814 14.045 -5.500 1.00 0.86 H new ATOM 0 HG3 LYS A 9 0.635 15.172 -4.859 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.251 15.934 -6.221 1.00 1.16 H new ATOM 0 HD3 LYS A 9 1.661 16.009 -6.955 1.00 1.16 H new ATOM 0 HE2 LYS A 9 1.230 17.465 -4.668 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.920 17.822 -4.963 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 1.484 19.410 -6.064 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 2.352 18.517 -7.218 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 0.715 18.171 -6.933 1.00 2.42 H new ATOM 125 N ILE A 10 2.740 13.184 -1.211 1.00 0.42 N ATOM 126 CA ILE A 10 2.969 11.856 -0.661 1.00 0.38 C ATOM 127 C ILE A 10 1.908 11.497 0.368 1.00 0.38 C ATOM 128 O ILE A 10 1.396 10.381 0.374 1.00 0.38 O ATOM 129 CB ILE A 10 4.355 11.721 -0.009 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.634 12.886 0.943 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.437 11.628 -1.073 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.888 12.700 1.769 1.00 0.95 C ATOM 0 H ILE A 10 3.437 13.880 -0.946 1.00 0.42 H new ATOM 0 HA ILE A 10 2.915 11.169 -1.505 1.00 0.38 H new ATOM 0 HB ILE A 10 4.364 10.802 0.576 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.722 13.805 0.364 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.782 13.011 1.612 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.411 11.533 -0.594 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.255 10.756 -1.702 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.421 12.528 -1.688 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.025 13.562 2.421 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.795 11.798 2.374 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.749 12.605 1.107 1.00 0.95 H new ATOM 144 N ASP A 11 1.570 12.451 1.234 1.00 0.41 N ATOM 145 CA ASP A 11 0.556 12.223 2.258 1.00 0.46 C ATOM 146 C ASP A 11 -0.689 11.615 1.627 1.00 0.46 C ATOM 147 O ASP A 11 -1.364 10.772 2.223 1.00 0.50 O ATOM 148 CB ASP A 11 0.201 13.534 2.963 1.00 0.54 C ATOM 149 CG ASP A 11 -0.471 13.306 4.302 1.00 0.75 C ATOM 150 OD1 ASP A 11 -1.397 12.469 4.367 1.00 1.32 O ATOM 151 OD2 ASP A 11 -0.073 13.964 5.286 1.00 1.48 O ATOM 0 H ASP A 11 1.982 13.384 1.246 1.00 0.41 H new ATOM 0 HA ASP A 11 0.957 11.530 2.998 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.107 14.122 3.110 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.459 14.120 2.323 1.00 0.54 H new ATOM 156 N ASP A 12 -0.966 12.032 0.398 1.00 0.46 N ATOM 157 CA ASP A 12 -2.109 11.517 -0.338 1.00 0.51 C ATOM 158 C ASP A 12 -1.886 10.045 -0.646 1.00 0.48 C ATOM 159 O ASP A 12 -2.756 9.203 -0.414 1.00 0.52 O ATOM 160 CB ASP A 12 -2.315 12.303 -1.635 1.00 0.56 C ATOM 161 CG ASP A 12 -2.779 13.724 -1.382 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.497 13.946 -0.385 1.00 1.41 O ATOM 163 OD2 ASP A 12 -2.423 14.616 -2.181 1.00 1.28 O ATOM 0 H ASP A 12 -0.414 12.725 -0.108 1.00 0.46 H new ATOM 0 HA ASP A 12 -3.005 11.630 0.272 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.381 12.323 -2.197 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -3.049 11.789 -2.255 1.00 0.56 H new ATOM 168 N ILE A 13 -0.694 9.742 -1.147 1.00 0.43 N ATOM 169 CA ILE A 13 -0.329 8.374 -1.463 1.00 0.44 C ATOM 170 C ILE A 13 -0.401 7.511 -0.211 1.00 0.44 C ATOM 171 O ILE A 13 -0.960 6.420 -0.232 1.00 0.47 O ATOM 172 CB ILE A 13 1.091 8.292 -2.056 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.232 9.260 -3.232 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.409 6.867 -2.489 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.570 9.172 -3.935 1.00 0.47 C ATOM 0 H ILE A 13 0.034 10.429 -1.342 1.00 0.43 H new ATOM 0 HA ILE A 13 -1.036 8.007 -2.207 1.00 0.44 H new ATOM 0 HB ILE A 13 1.806 8.580 -1.286 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.439 9.060 -3.953 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.087 10.279 -2.872 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.416 6.829 -2.905 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.347 6.203 -1.627 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.692 6.548 -3.245 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.597 9.887 -4.757 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.368 9.401 -3.229 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.710 8.164 -4.326 1.00 0.47 H new ATOM 187 N ASP A 14 0.160 8.018 0.887 1.00 0.43 N ATOM 188 CA ASP A 14 0.153 7.299 2.157 1.00 0.47 C ATOM 189 C ASP A 14 -1.248 6.798 2.491 1.00 0.51 C ATOM 190 O ASP A 14 -1.412 5.747 3.111 1.00 0.55 O ATOM 191 CB ASP A 14 0.662 8.203 3.281 1.00 0.49 C ATOM 192 CG ASP A 14 1.442 7.437 4.331 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.166 6.490 3.960 1.00 1.26 O ATOM 194 OD2 ASP A 14 1.330 7.786 5.526 1.00 1.29 O ATOM 0 H ASP A 14 0.625 8.925 0.920 1.00 0.43 H new ATOM 0 HA ASP A 14 0.815 6.439 2.062 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.296 8.982 2.858 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.184 8.702 3.753 1.00 0.49 H new ATOM 199 N HIS A 15 -2.256 7.551 2.065 1.00 0.51 N ATOM 200 CA HIS A 15 -3.640 7.177 2.309 1.00 0.56 C ATOM 201 C HIS A 15 -4.053 6.045 1.378 1.00 0.57 C ATOM 202 O HIS A 15 -4.916 5.232 1.710 1.00 0.62 O ATOM 203 CB HIS A 15 -4.559 8.381 2.106 1.00 0.59 C ATOM 204 CG HIS A 15 -5.828 8.309 2.898 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.206 7.193 3.615 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.808 9.224 3.086 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.364 7.425 4.208 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.749 8.650 3.904 1.00 1.11 N ATOM 0 H HIS A 15 -2.139 8.423 1.549 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.729 6.836 3.340 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -4.021 9.288 2.380 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.806 8.464 1.048 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.843 10.220 2.670 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.903 6.730 4.835 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.607 9.098 4.225 1.00 1.11 H new ATOM 217 N GLU A 16 -3.428 6.003 0.206 1.00 0.54 N ATOM 218 CA GLU A 16 -3.727 4.975 -0.780 1.00 0.57 C ATOM 219 C GLU A 16 -2.922 3.708 -0.511 1.00 0.57 C ATOM 220 O GLU A 16 -3.398 2.598 -0.747 1.00 0.63 O ATOM 221 CB GLU A 16 -3.431 5.491 -2.189 1.00 0.56 C ATOM 222 CG GLU A 16 -3.910 6.914 -2.425 1.00 0.57 C ATOM 223 CD GLU A 16 -3.456 7.468 -3.761 1.00 1.30 C ATOM 224 OE1 GLU A 16 -3.973 7.008 -4.801 1.00 1.99 O ATOM 225 OE2 GLU A 16 -2.584 8.361 -3.769 1.00 2.07 O ATOM 0 H GLU A 16 -2.712 6.669 -0.083 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.787 4.732 -0.703 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.357 5.443 -2.367 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.904 4.831 -2.916 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.999 6.940 -2.376 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.540 7.555 -1.625 1.00 0.57 H new ATOM 232 N ILE A 17 -1.705 3.883 -0.013 1.00 0.54 N ATOM 233 CA ILE A 17 -0.829 2.758 0.292 1.00 0.57 C ATOM 234 C ILE A 17 -1.412 1.910 1.416 1.00 0.59 C ATOM 235 O ILE A 17 -1.226 0.693 1.452 1.00 0.62 O ATOM 236 CB ILE A 17 0.576 3.237 0.706 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.113 4.254 -0.302 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.526 2.055 0.825 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.087 5.242 0.299 1.00 0.94 C ATOM 0 H ILE A 17 -1.300 4.797 0.189 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.747 2.159 -0.615 1.00 0.57 H new ATOM 0 HB ILE A 17 0.503 3.722 1.680 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.604 3.722 -1.117 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.276 4.800 -0.737 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.514 2.410 1.118 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.152 1.362 1.578 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.594 1.545 -0.136 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.427 5.933 -0.472 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.594 5.801 1.095 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.943 4.706 0.709 1.00 0.94 H new ATOM 251 N ALA A 18 -2.116 2.565 2.333 1.00 0.58 N ATOM 252 CA ALA A 18 -2.728 1.882 3.465 1.00 0.61 C ATOM 253 C ALA A 18 -4.044 1.224 3.067 1.00 0.62 C ATOM 254 O ALA A 18 -4.372 0.136 3.539 1.00 0.66 O ATOM 255 CB ALA A 18 -2.949 2.858 4.611 1.00 0.65 C ATOM 0 H ALA A 18 -2.277 3.572 2.313 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.047 1.097 3.795 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.407 2.335 5.451 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.992 3.276 4.922 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.607 3.662 4.282 1.00 0.65 H new ATOM 261 N ASP A 19 -4.797 1.890 2.194 1.00 0.61 N ATOM 262 CA ASP A 19 -6.078 1.364 1.734 1.00 0.64 C ATOM 263 C ASP A 19 -5.920 -0.052 1.190 1.00 0.61 C ATOM 264 O ASP A 19 -6.721 -0.938 1.489 1.00 0.66 O ATOM 265 CB ASP A 19 -6.668 2.273 0.655 1.00 0.66 C ATOM 266 CG ASP A 19 -8.136 1.989 0.400 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.891 1.837 1.383 1.00 1.64 O ATOM 268 OD2 ASP A 19 -8.530 1.920 -0.784 1.00 1.79 O ATOM 0 H ASP A 19 -4.542 2.792 1.793 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.757 1.334 2.586 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.549 3.314 0.956 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.109 2.143 -0.272 1.00 0.66 H new ATOM 273 N LEU A 20 -4.876 -0.259 0.395 1.00 0.56 N ATOM 274 CA LEU A 20 -4.608 -1.567 -0.187 1.00 0.54 C ATOM 275 C LEU A 20 -4.157 -2.553 0.883 1.00 0.52 C ATOM 276 O LEU A 20 -4.676 -3.666 0.975 1.00 0.50 O ATOM 277 CB LEU A 20 -3.542 -1.456 -1.279 1.00 0.58 C ATOM 278 CG LEU A 20 -3.687 -0.251 -2.212 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.735 -0.376 -3.389 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.123 -0.114 -2.699 1.00 0.62 C ATOM 0 H LEU A 20 -4.202 0.463 0.139 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.532 -1.937 -0.631 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.562 -1.412 -0.804 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.564 -2.365 -1.880 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.431 0.648 -1.652 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.850 0.488 -4.043 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.709 -0.421 -3.024 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.962 -1.285 -3.946 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.202 0.749 -3.360 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.411 -1.015 -3.241 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.786 0.022 -1.844 1.00 0.62 H new ATOM 292 N GLN A 21 -3.184 -2.139 1.690 1.00 0.54 N ATOM 293 CA GLN A 21 -2.658 -2.988 2.754 1.00 0.55 C ATOM 294 C GLN A 21 -3.778 -3.481 3.665 1.00 0.53 C ATOM 295 O GLN A 21 -3.737 -4.606 4.165 1.00 0.53 O ATOM 296 CB GLN A 21 -1.617 -2.226 3.576 1.00 0.60 C ATOM 297 CG GLN A 21 -0.589 -3.128 4.239 1.00 0.87 C ATOM 298 CD GLN A 21 0.435 -2.351 5.043 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.091 -1.440 5.796 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.706 -2.708 4.887 1.00 1.74 N ATOM 0 H GLN A 21 -2.744 -1.221 1.627 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.184 -3.853 2.290 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.102 -1.517 2.928 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.127 -1.644 4.344 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.099 -3.835 4.893 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.078 -3.713 3.475 1.00 0.87 H new ATOM 0 HE21 GLN A 21 1.948 -3.469 4.252 1.00 1.74 H new ATOM 0 HE22 GLN A 21 2.439 -2.221 5.402 1.00 1.74 H new ATOM 309 N ALA A 22 -4.780 -2.633 3.874 1.00 0.55 N ATOM 310 CA ALA A 22 -5.912 -2.983 4.721 1.00 0.57 C ATOM 311 C ALA A 22 -6.771 -4.059 4.068 1.00 0.55 C ATOM 312 O ALA A 22 -7.344 -4.911 4.748 1.00 0.65 O ATOM 313 CB ALA A 22 -6.748 -1.748 5.022 1.00 0.65 C ATOM 0 H ALA A 22 -4.830 -1.699 3.468 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.524 -3.382 5.658 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.591 -2.025 5.656 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.134 -1.009 5.537 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.120 -1.324 4.089 1.00 0.65 H new ATOM 319 N LYS A 23 -6.856 -4.014 2.742 1.00 0.53 N ATOM 320 CA LYS A 23 -7.646 -4.984 1.992 1.00 0.55 C ATOM 321 C LYS A 23 -7.008 -6.369 2.050 1.00 0.50 C ATOM 322 O LYS A 23 -7.705 -7.384 2.043 1.00 0.57 O ATOM 323 CB LYS A 23 -7.791 -4.538 0.537 1.00 0.61 C ATOM 324 CG LYS A 23 -8.932 -3.559 0.313 1.00 0.70 C ATOM 325 CD LYS A 23 -8.540 -2.455 -0.657 1.00 0.79 C ATOM 326 CE LYS A 23 -9.032 -2.749 -2.065 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.470 -1.513 -2.770 1.00 1.53 N ATOM 0 H LYS A 23 -6.387 -3.316 2.165 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.634 -5.040 2.449 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.858 -4.077 0.212 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.948 -5.416 -0.090 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.800 -4.093 -0.074 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.227 -3.119 1.266 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -8.954 -1.506 -0.316 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.456 -2.345 -0.665 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.236 -3.229 -2.635 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.862 -3.454 -2.020 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.798 -1.757 -3.726 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.247 -1.068 -2.240 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -8.672 -0.850 -2.836 1.00 1.53 H new ATOM 341 N ARG A 24 -5.680 -6.405 2.103 1.00 0.46 N ATOM 342 CA ARG A 24 -4.952 -7.668 2.158 1.00 0.50 C ATOM 343 C ARG A 24 -5.151 -8.358 3.505 1.00 0.52 C ATOM 344 O ARG A 24 -5.412 -9.559 3.564 1.00 0.60 O ATOM 345 CB ARG A 24 -3.460 -7.430 1.912 1.00 0.61 C ATOM 346 CG ARG A 24 -2.980 -7.933 0.562 1.00 1.15 C ATOM 347 CD ARG A 24 -1.508 -8.314 0.597 1.00 1.41 C ATOM 348 NE ARG A 24 -1.294 -9.711 0.222 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.287 -10.458 0.672 1.00 2.38 C ATOM 350 NH1 ARG A 24 0.614 -9.945 1.502 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.177 -11.721 0.285 1.00 2.74 N ATOM 0 H ARG A 24 -5.087 -5.575 2.109 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.346 -8.318 1.377 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.253 -6.362 1.987 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -2.887 -7.922 2.698 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -3.573 -8.797 0.263 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.139 -7.162 -0.192 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -0.950 -7.667 -0.080 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.113 -8.143 1.598 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.957 -10.140 -0.424 1.00 1.70 H new ATOM 0 HH11 ARG A 24 0.538 -8.972 1.799 1.00 2.89 H new ATOM 0 HH12 ARG A 24 1.382 -10.524 1.842 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.863 -12.119 -0.356 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.593 -12.294 0.629 1.00 2.74 H new ATOM 365 N THR A 25 -5.022 -7.592 4.583 1.00 0.53 N ATOM 366 CA THR A 25 -5.182 -8.130 5.930 1.00 0.60 C ATOM 367 C THR A 25 -6.584 -8.691 6.132 1.00 0.59 C ATOM 368 O THR A 25 -6.751 -9.855 6.493 1.00 0.67 O ATOM 369 CB THR A 25 -4.909 -7.047 6.971 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.135 -5.998 6.416 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.179 -7.562 8.192 1.00 0.81 C ATOM 0 H THR A 25 -4.807 -6.595 4.551 1.00 0.53 H new ATOM 0 HA THR A 25 -4.462 -8.939 6.054 1.00 0.60 H new ATOM 0 HB THR A 25 -5.892 -6.689 7.279 1.00 0.66 H new ATOM 0 HG1 THR A 25 -3.973 -5.314 7.099 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.017 -6.742 8.892 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.776 -8.337 8.673 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.218 -7.979 7.892 1.00 0.81 H new ATOM 379 N ARG A 26 -7.590 -7.853 5.897 1.00 0.56 N ATOM 380 CA ARG A 26 -8.980 -8.269 6.055 1.00 0.61 C ATOM 381 C ARG A 26 -9.224 -9.586 5.332 1.00 0.58 C ATOM 382 O ARG A 26 -9.876 -10.489 5.857 1.00 0.65 O ATOM 383 CB ARG A 26 -9.924 -7.191 5.518 1.00 0.64 C ATOM 384 CG ARG A 26 -9.751 -6.912 4.035 1.00 0.59 C ATOM 385 CD ARG A 26 -10.713 -5.838 3.554 1.00 1.02 C ATOM 386 NE ARG A 26 -10.419 -4.534 4.145 1.00 1.36 N ATOM 387 CZ ARG A 26 -10.910 -4.117 5.311 1.00 1.88 C ATOM 388 NH1 ARG A 26 -11.721 -4.894 6.018 1.00 2.38 N ATOM 389 NH2 ARG A 26 -10.587 -2.917 5.772 1.00 2.54 N ATOM 0 H ARG A 26 -7.469 -6.885 5.598 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.179 -8.410 7.117 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.954 -7.497 5.703 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.761 -6.268 6.074 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.726 -6.597 3.840 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.916 -7.829 3.470 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.660 -5.764 2.468 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.734 -6.127 3.804 1.00 1.02 H new ATOM 0 HE ARG A 26 -9.800 -3.905 3.633 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -11.973 -5.819 5.670 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.092 -4.566 6.910 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -9.964 -2.315 5.234 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -10.962 -2.596 6.665 1.00 2.54 H new ATOM 403 N LEU A 27 -8.677 -9.691 4.128 1.00 0.51 N ATOM 404 CA LEU A 27 -8.817 -10.902 3.336 1.00 0.51 C ATOM 405 C LEU A 27 -8.137 -12.069 4.039 1.00 0.53 C ATOM 406 O LEU A 27 -8.651 -13.188 4.045 1.00 0.59 O ATOM 407 CB LEU A 27 -8.218 -10.703 1.943 1.00 0.47 C ATOM 408 CG LEU A 27 -9.172 -10.101 0.910 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.413 -9.212 -0.064 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.913 -11.200 0.165 1.00 1.35 C ATOM 0 H LEU A 27 -8.134 -8.953 3.681 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.878 -11.125 3.227 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.344 -10.057 2.028 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.867 -11.667 1.574 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.905 -9.487 1.434 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.108 -8.793 -0.791 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.929 -8.403 0.483 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -7.658 -9.802 -0.583 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.587 -10.753 -0.566 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -9.195 -11.840 -0.347 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.489 -11.795 0.874 1.00 1.35 H new ATOM 599 N GLU B 7 -6.290 -16.321 -0.806 1.00 0.60 N ATOM 600 CA GLU B 7 -4.847 -16.113 -0.784 1.00 0.59 C ATOM 601 C GLU B 7 -4.353 -15.609 -2.135 1.00 0.57 C ATOM 602 O GLU B 7 -3.362 -14.885 -2.218 1.00 0.53 O ATOM 603 CB GLU B 7 -4.128 -17.412 -0.415 1.00 0.75 C ATOM 604 CG GLU B 7 -2.903 -17.202 0.460 1.00 0.78 C ATOM 605 CD GLU B 7 -1.801 -18.203 0.170 1.00 1.29 C ATOM 606 OE1 GLU B 7 -1.575 -18.508 -1.020 1.00 1.94 O ATOM 607 OE2 GLU B 7 -1.166 -18.682 1.132 1.00 1.93 O ATOM 0 HA GLU B 7 -4.624 -15.358 -0.030 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -4.826 -18.069 0.103 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -3.828 -17.924 -1.329 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.521 -16.192 0.308 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.192 -17.279 1.508 1.00 0.78 H new ATOM 614 N GLN B 8 -5.059 -15.994 -3.194 1.00 0.64 N ATOM 615 CA GLN B 8 -4.699 -15.575 -4.541 1.00 0.69 C ATOM 616 C GLN B 8 -5.130 -14.134 -4.780 1.00 0.63 C ATOM 617 O GLN B 8 -4.394 -13.339 -5.366 1.00 0.67 O ATOM 618 CB GLN B 8 -5.351 -16.496 -5.573 1.00 0.82 C ATOM 619 CG GLN B 8 -4.557 -16.622 -6.863 1.00 1.18 C ATOM 620 CD GLN B 8 -3.277 -17.413 -6.684 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.262 -18.635 -6.826 1.00 2.16 O ATOM 622 NE2 GLN B 8 -2.190 -16.715 -6.371 1.00 2.22 N ATOM 0 H GLN B 8 -5.882 -16.594 -3.144 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.616 -15.639 -4.647 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.477 -17.486 -5.136 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.348 -16.120 -5.805 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.175 -17.104 -7.620 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.316 -15.626 -7.236 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -2.248 -15.702 -6.263 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -1.298 -17.192 -6.239 1.00 2.22 H new ATOM 631 N LYS B 9 -6.330 -13.807 -4.318 1.00 0.57 N ATOM 632 CA LYS B 9 -6.870 -12.463 -4.471 1.00 0.58 C ATOM 633 C LYS B 9 -6.001 -11.444 -3.744 1.00 0.50 C ATOM 634 O LYS B 9 -5.787 -10.335 -4.233 1.00 0.59 O ATOM 635 CB LYS B 9 -8.303 -12.400 -3.941 1.00 0.64 C ATOM 636 CG LYS B 9 -9.036 -11.124 -4.320 1.00 1.01 C ATOM 637 CD LYS B 9 -10.121 -10.782 -3.311 1.00 1.26 C ATOM 638 CE LYS B 9 -11.407 -11.542 -3.594 1.00 1.86 C ATOM 639 NZ LYS B 9 -11.951 -12.189 -2.368 1.00 2.37 N ATOM 0 H LYS B 9 -6.949 -14.456 -3.833 1.00 0.57 H new ATOM 0 HA LYS B 9 -6.874 -12.219 -5.533 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.860 -13.256 -4.322 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.284 -12.489 -2.855 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -8.325 -10.300 -4.384 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.481 -11.239 -5.309 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -9.772 -11.018 -2.306 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.318 -9.710 -3.336 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.150 -10.858 -4.004 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.220 -12.302 -4.353 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.737 -12.819 -2.627 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -11.202 -12.743 -1.906 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -12.295 -11.458 -1.713 1.00 2.37 H new ATOM 653 N ILE B 10 -5.499 -11.827 -2.574 1.00 0.41 N ATOM 654 CA ILE B 10 -4.653 -10.938 -1.790 1.00 0.38 C ATOM 655 C ILE B 10 -3.300 -10.736 -2.457 1.00 0.36 C ATOM 656 O ILE B 10 -2.797 -9.617 -2.523 1.00 0.37 O ATOM 657 CB ILE B 10 -4.424 -11.454 -0.359 1.00 0.42 C ATOM 658 CG1 ILE B 10 -3.981 -12.917 -0.362 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.679 -11.275 0.478 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.522 -13.406 0.994 1.00 1.11 C ATOM 0 H ILE B 10 -5.663 -12.741 -2.151 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.186 -9.989 -1.736 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.623 -10.865 0.087 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.808 -13.539 -0.704 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.170 -13.042 -1.079 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.499 -11.645 1.487 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.940 -10.218 0.521 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.500 -11.833 0.028 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.222 -14.451 0.921 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.675 -12.807 1.329 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.338 -13.312 1.710 1.00 1.11 H new ATOM 672 N ASP B 11 -2.715 -11.821 -2.959 1.00 0.39 N ATOM 673 CA ASP B 11 -1.421 -11.743 -3.628 1.00 0.47 C ATOM 674 C ASP B 11 -1.446 -10.639 -4.676 1.00 0.48 C ATOM 675 O ASP B 11 -0.454 -9.937 -4.894 1.00 0.52 O ATOM 676 CB ASP B 11 -1.075 -13.081 -4.283 1.00 0.58 C ATOM 677 CG ASP B 11 0.400 -13.418 -4.167 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.900 -13.508 -3.026 1.00 1.45 O ATOM 679 OD2 ASP B 11 1.053 -13.593 -5.216 1.00 1.51 O ATOM 0 H ASP B 11 -3.114 -12.759 -2.915 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.657 -11.514 -2.885 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.663 -13.873 -3.819 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.356 -13.051 -5.336 1.00 0.58 H new ATOM 684 N ASP B 12 -2.606 -10.474 -5.299 1.00 0.48 N ATOM 685 CA ASP B 12 -2.784 -9.439 -6.306 1.00 0.53 C ATOM 686 C ASP B 12 -2.678 -8.075 -5.646 1.00 0.49 C ATOM 687 O ASP B 12 -1.973 -7.184 -6.126 1.00 0.54 O ATOM 688 CB ASP B 12 -4.141 -9.590 -6.998 1.00 0.60 C ATOM 689 CG ASP B 12 -4.038 -10.329 -8.318 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.882 -11.569 -8.293 1.00 1.32 O ATOM 691 OD2 ASP B 12 -4.115 -9.670 -9.375 1.00 1.44 O ATOM 0 H ASP B 12 -3.435 -11.042 -5.125 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.005 -9.538 -7.062 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.825 -10.124 -6.338 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.570 -8.603 -7.170 1.00 0.60 H new ATOM 696 N ILE B 13 -3.370 -7.929 -4.524 1.00 0.43 N ATOM 697 CA ILE B 13 -3.345 -6.689 -3.772 1.00 0.44 C ATOM 698 C ILE B 13 -1.926 -6.384 -3.309 1.00 0.42 C ATOM 699 O ILE B 13 -1.450 -5.265 -3.448 1.00 0.45 O ATOM 700 CB ILE B 13 -4.277 -6.753 -2.547 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.678 -7.198 -2.971 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.328 -5.404 -1.842 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.685 -7.197 -1.840 1.00 0.50 C ATOM 0 H ILE B 13 -3.956 -8.658 -4.117 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.697 -5.897 -4.433 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.880 -7.486 -1.845 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.034 -6.540 -3.764 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.619 -8.202 -3.392 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -4.991 -5.469 -0.979 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.327 -5.129 -1.510 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.702 -4.647 -2.531 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.655 -7.523 -2.216 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.352 -7.877 -1.056 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.774 -6.190 -1.433 1.00 0.50 H new ATOM 715 N ASP B 14 -1.253 -7.399 -2.769 1.00 0.40 N ATOM 716 CA ASP B 14 0.120 -7.246 -2.291 1.00 0.43 C ATOM 717 C ASP B 14 0.985 -6.543 -3.330 1.00 0.46 C ATOM 718 O ASP B 14 1.904 -5.799 -2.987 1.00 0.48 O ATOM 719 CB ASP B 14 0.718 -8.613 -1.955 1.00 0.44 C ATOM 720 CG ASP B 14 1.646 -8.559 -0.757 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.345 -7.807 0.193 1.00 1.13 O ATOM 722 OD2 ASP B 14 2.673 -9.270 -0.768 1.00 1.32 O ATOM 0 H ASP B 14 -1.637 -8.337 -2.652 1.00 0.40 H new ATOM 0 HA ASP B 14 0.098 -6.633 -1.390 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.087 -9.320 -1.756 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.266 -8.989 -2.819 1.00 0.44 H new ATOM 727 N HIS B 15 0.678 -6.776 -4.601 1.00 0.47 N ATOM 728 CA HIS B 15 1.424 -6.157 -5.686 1.00 0.52 C ATOM 729 C HIS B 15 1.020 -4.697 -5.841 1.00 0.53 C ATOM 730 O HIS B 15 1.816 -3.861 -6.267 1.00 0.56 O ATOM 731 CB HIS B 15 1.179 -6.907 -6.995 1.00 0.56 C ATOM 732 CG HIS B 15 2.286 -6.752 -7.990 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.223 -5.743 -7.921 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.607 -7.487 -9.081 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.070 -5.862 -8.928 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.719 -6.912 -9.646 1.00 1.19 N ATOM 0 H HIS B 15 -0.080 -7.388 -4.903 1.00 0.47 H new ATOM 0 HA HIS B 15 2.486 -6.205 -5.445 1.00 0.52 H new ATOM 0 HB2 HIS B 15 1.043 -7.966 -6.777 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.250 -6.551 -7.440 1.00 0.56 H new ATOM 0 HD1 HIS B 15 3.257 -5.018 -7.204 1.00 0.92 H new ATOM 0 HD2 HIS B 15 2.086 -8.362 -9.440 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.907 -5.210 -9.129 1.00 1.12 H new ATOM 745 N GLU B 16 -0.227 -4.399 -5.490 1.00 0.52 N ATOM 746 CA GLU B 16 -0.740 -3.040 -5.590 1.00 0.56 C ATOM 747 C GLU B 16 -0.378 -2.225 -4.352 1.00 0.57 C ATOM 748 O GLU B 16 -0.165 -1.017 -4.435 1.00 0.64 O ATOM 749 CB GLU B 16 -2.258 -3.058 -5.776 1.00 0.58 C ATOM 750 CG GLU B 16 -2.738 -4.120 -6.754 1.00 0.59 C ATOM 751 CD GLU B 16 -2.540 -3.712 -8.201 1.00 1.29 C ATOM 752 OE1 GLU B 16 -2.841 -2.547 -8.535 1.00 1.99 O ATOM 753 OE2 GLU B 16 -2.084 -4.558 -8.999 1.00 2.03 O ATOM 0 H GLU B 16 -0.898 -5.080 -5.135 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.279 -2.570 -6.458 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.732 -3.225 -4.809 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.585 -2.079 -6.126 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.202 -5.050 -6.566 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.795 -4.320 -6.578 1.00 0.59 H new ATOM 760 N ILE B 17 -0.308 -2.898 -3.210 1.00 0.53 N ATOM 761 CA ILE B 17 0.030 -2.244 -1.952 1.00 0.57 C ATOM 762 C ILE B 17 1.464 -1.728 -1.982 1.00 0.57 C ATOM 763 O ILE B 17 1.776 -0.686 -1.405 1.00 0.61 O ATOM 764 CB ILE B 17 -0.127 -3.207 -0.759 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.491 -3.895 -0.804 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.048 -2.461 0.554 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.506 -5.253 -0.139 1.00 1.06 C ATOM 0 H ILE B 17 -0.481 -3.900 -3.129 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.660 -1.409 -1.829 1.00 0.57 H new ATOM 0 HB ILE B 17 0.648 -3.970 -0.828 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.228 -3.254 -0.320 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.799 -4.005 -1.844 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.066 -3.156 1.386 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.041 -2.014 0.589 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.706 -1.677 0.630 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.506 -5.682 -0.209 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.794 -5.910 -0.638 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.229 -5.147 0.910 1.00 1.06 H new ATOM 779 N ALA B 18 2.331 -2.473 -2.660 1.00 0.53 N ATOM 780 CA ALA B 18 3.737 -2.108 -2.774 1.00 0.55 C ATOM 781 C ALA B 18 3.941 -1.008 -3.808 1.00 0.55 C ATOM 782 O ALA B 18 4.773 -0.118 -3.625 1.00 0.57 O ATOM 783 CB ALA B 18 4.569 -3.332 -3.131 1.00 0.58 C ATOM 0 H ALA B 18 2.082 -3.337 -3.141 1.00 0.53 H new ATOM 0 HA ALA B 18 4.066 -1.724 -1.809 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.618 -3.047 -3.214 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.458 -4.087 -2.353 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.227 -3.739 -4.083 1.00 0.58 H new ATOM 789 N ASP B 19 3.180 -1.072 -4.898 1.00 0.55 N ATOM 790 CA ASP B 19 3.282 -0.078 -5.960 1.00 0.57 C ATOM 791 C ASP B 19 3.130 1.335 -5.403 1.00 0.55 C ATOM 792 O ASP B 19 3.877 2.243 -5.771 1.00 0.57 O ATOM 793 CB ASP B 19 2.218 -0.334 -7.030 1.00 0.61 C ATOM 794 CG ASP B 19 2.696 0.035 -8.421 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.899 -0.148 -8.702 1.00 1.58 O ATOM 796 OD2 ASP B 19 1.868 0.505 -9.228 1.00 1.57 O ATOM 0 H ASP B 19 2.487 -1.801 -5.068 1.00 0.55 H new ATOM 0 HA ASP B 19 4.271 -0.166 -6.411 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.936 -1.387 -7.013 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.322 0.240 -6.792 1.00 0.61 H new ATOM 801 N LEU B 20 2.161 1.511 -4.513 1.00 0.52 N ATOM 802 CA LEU B 20 1.912 2.812 -3.903 1.00 0.52 C ATOM 803 C LEU B 20 3.056 3.203 -2.974 1.00 0.50 C ATOM 804 O LEU B 20 3.587 4.310 -3.060 1.00 0.50 O ATOM 805 CB LEU B 20 0.592 2.799 -3.131 1.00 0.57 C ATOM 806 CG LEU B 20 -0.575 2.101 -3.835 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.887 2.459 -3.158 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.621 2.469 -5.311 1.00 0.62 C ATOM 0 H LEU B 20 1.535 0.770 -4.198 1.00 0.52 H new ATOM 0 HA LEU B 20 1.846 3.551 -4.701 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.758 2.312 -2.170 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.304 3.829 -2.921 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.423 1.024 -3.761 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.709 1.956 -3.668 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.858 2.140 -2.116 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.037 3.538 -3.203 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.459 1.960 -5.787 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.746 3.547 -5.414 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.309 2.164 -5.791 1.00 0.62 H new ATOM 820 N GLN B 21 3.428 2.288 -2.083 1.00 0.51 N ATOM 821 CA GLN B 21 4.509 2.538 -1.132 1.00 0.52 C ATOM 822 C GLN B 21 5.735 3.115 -1.834 1.00 0.51 C ATOM 823 O GLN B 21 6.376 4.036 -1.330 1.00 0.51 O ATOM 824 CB GLN B 21 4.885 1.247 -0.403 1.00 0.56 C ATOM 825 CG GLN B 21 5.237 1.456 1.061 1.00 0.88 C ATOM 826 CD GLN B 21 4.764 0.318 1.943 1.00 1.31 C ATOM 827 OE1 GLN B 21 4.668 -0.827 1.501 1.00 1.98 O ATOM 828 NE2 GLN B 21 4.465 0.627 3.200 1.00 1.93 N ATOM 0 H GLN B 21 2.998 1.367 -1.999 1.00 0.51 H new ATOM 0 HA GLN B 21 4.154 3.268 -0.405 1.00 0.52 H new ATOM 0 HB2 GLN B 21 4.054 0.545 -0.472 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.733 0.787 -0.910 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.317 1.562 1.159 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.792 2.389 1.408 1.00 0.88 H new ATOM 0 HE21 GLN B 21 4.559 1.589 3.525 1.00 1.93 H new ATOM 0 HE22 GLN B 21 4.141 -0.098 3.840 1.00 1.93 H new ATOM 837 N ALA B 22 6.048 2.571 -3.004 1.00 0.52 N ATOM 838 CA ALA B 22 7.190 3.035 -3.780 1.00 0.55 C ATOM 839 C ALA B 22 6.999 4.484 -4.205 1.00 0.54 C ATOM 840 O ALA B 22 7.934 5.282 -4.168 1.00 0.62 O ATOM 841 CB ALA B 22 7.398 2.147 -4.998 1.00 0.60 C ATOM 0 H ALA B 22 5.526 1.808 -3.436 1.00 0.52 H new ATOM 0 HA ALA B 22 8.078 2.978 -3.151 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.255 2.506 -5.568 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.581 1.122 -4.674 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.507 2.175 -5.625 1.00 0.60 H new ATOM 847 N LYS B 23 5.777 4.817 -4.605 1.00 0.54 N ATOM 848 CA LYS B 23 5.453 6.172 -5.036 1.00 0.55 C ATOM 849 C LYS B 23 5.745 7.182 -3.929 1.00 0.49 C ATOM 850 O LYS B 23 6.154 8.311 -4.198 1.00 0.55 O ATOM 851 CB LYS B 23 3.981 6.259 -5.447 1.00 0.59 C ATOM 852 CG LYS B 23 3.765 6.203 -6.951 1.00 0.69 C ATOM 853 CD LYS B 23 3.343 4.814 -7.405 1.00 0.76 C ATOM 854 CE LYS B 23 2.135 4.870 -8.326 1.00 0.96 C ATOM 855 NZ LYS B 23 2.273 3.940 -9.480 1.00 1.43 N ATOM 0 H LYS B 23 4.993 4.166 -4.640 1.00 0.54 H new ATOM 0 HA LYS B 23 6.079 6.413 -5.895 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.433 5.441 -4.979 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.559 7.187 -5.062 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.002 6.927 -7.237 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.684 6.490 -7.462 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.173 4.331 -7.921 1.00 0.76 H new ATOM 0 HD3 LYS B 23 3.110 4.201 -6.534 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.237 4.618 -7.762 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.006 5.888 -8.694 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 1.429 4.008 -10.084 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 3.116 4.196 -10.033 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 2.371 2.965 -9.131 1.00 1.43 H new ATOM 869 N ARG B 24 5.529 6.767 -2.685 1.00 0.45 N ATOM 870 CA ARG B 24 5.767 7.638 -1.540 1.00 0.47 C ATOM 871 C ARG B 24 7.260 7.815 -1.283 1.00 0.52 C ATOM 872 O ARG B 24 7.733 8.929 -1.055 1.00 0.60 O ATOM 873 CB ARG B 24 5.091 7.065 -0.292 1.00 0.55 C ATOM 874 CG ARG B 24 3.845 7.827 0.127 1.00 1.05 C ATOM 875 CD ARG B 24 3.565 7.667 1.613 1.00 1.09 C ATOM 876 NE ARG B 24 3.578 8.948 2.316 1.00 1.29 N ATOM 877 CZ ARG B 24 3.900 9.090 3.600 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.226 8.033 4.335 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.889 10.295 4.154 1.00 2.12 N ATOM 0 H ARG B 24 5.190 5.835 -2.445 1.00 0.45 H new ATOM 0 HA ARG B 24 5.340 8.615 -1.767 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.825 6.024 -0.478 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.804 7.070 0.532 1.00 0.55 H new ATOM 0 HG2 ARG B 24 3.968 8.884 -0.109 1.00 1.05 H new ATOM 0 HG3 ARG B 24 2.989 7.470 -0.446 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.595 7.189 1.749 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.311 7.005 2.053 1.00 1.09 H new ATOM 0 HE ARG B 24 3.325 9.785 1.791 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.231 7.103 3.917 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.471 8.151 5.318 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.634 11.110 3.597 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.135 10.406 5.138 1.00 2.12 H new ATOM 893 N THR B 25 7.997 6.710 -1.315 1.00 0.52 N ATOM 894 CA THR B 25 9.435 6.739 -1.076 1.00 0.60 C ATOM 895 C THR B 25 10.152 7.581 -2.124 1.00 0.61 C ATOM 896 O THR B 25 10.882 8.514 -1.789 1.00 0.67 O ATOM 897 CB THR B 25 10.002 5.323 -1.086 1.00 0.64 C ATOM 898 OG1 THR B 25 8.996 4.377 -0.773 1.00 0.70 O ATOM 899 CG2 THR B 25 11.141 5.127 -0.108 1.00 0.75 C ATOM 0 H THR B 25 7.621 5.781 -1.505 1.00 0.52 H new ATOM 0 HA THR B 25 9.599 7.190 -0.097 1.00 0.60 H new ATOM 0 HB THR B 25 10.383 5.172 -2.096 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.379 3.475 -0.786 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.498 4.099 -0.166 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.955 5.808 -0.356 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.791 5.333 0.904 1.00 0.75 H new ATOM 907 N ARG B 26 9.944 7.244 -3.393 1.00 0.61 N ATOM 908 CA ARG B 26 10.579 7.971 -4.487 1.00 0.68 C ATOM 909 C ARG B 26 10.360 9.471 -4.327 1.00 0.64 C ATOM 910 O ARG B 26 11.284 10.270 -4.500 1.00 0.71 O ATOM 911 CB ARG B 26 10.040 7.491 -5.836 1.00 0.72 C ATOM 912 CG ARG B 26 8.529 7.331 -5.873 1.00 0.67 C ATOM 913 CD ARG B 26 7.894 8.240 -6.913 1.00 1.10 C ATOM 914 NE ARG B 26 8.040 7.708 -8.266 1.00 1.56 N ATOM 915 CZ ARG B 26 7.913 8.443 -9.369 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.635 9.738 -9.284 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.064 7.880 -10.560 1.00 2.89 N ATOM 0 H ARG B 26 9.343 6.475 -3.689 1.00 0.61 H new ATOM 0 HA ARG B 26 11.650 7.773 -4.456 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.340 8.199 -6.609 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.503 6.535 -6.082 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.278 6.294 -6.094 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.115 7.557 -4.890 1.00 0.67 H new ATOM 0 HD2 ARG B 26 6.836 8.367 -6.686 1.00 1.10 H new ATOM 0 HD3 ARG B 26 8.353 9.227 -6.860 1.00 1.10 H new ATOM 0 HE ARG B 26 8.252 6.716 -8.372 1.00 1.56 H new ATOM 0 HH11 ARG B 26 7.517 10.175 -8.370 1.00 2.60 H new ATOM 0 HH12 ARG B 26 7.539 10.296 -10.133 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.277 6.885 -10.630 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.967 8.442 -11.406 1.00 2.89 H new ATOM 931 N LEU B 27 9.137 9.846 -3.971 1.00 0.57 N ATOM 932 CA LEU B 27 8.810 11.248 -3.763 1.00 0.55 C ATOM 933 C LEU B 27 9.639 11.806 -2.616 1.00 0.56 C ATOM 934 O LEU B 27 10.095 12.948 -2.665 1.00 0.61 O ATOM 935 CB LEU B 27 7.318 11.420 -3.471 1.00 0.51 C ATOM 936 CG LEU B 27 6.479 11.913 -4.652 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.919 10.736 -5.436 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.356 12.816 -4.168 1.00 1.34 C ATOM 0 H LEU B 27 8.361 9.202 -3.821 1.00 0.57 H new ATOM 0 HA LEU B 27 9.043 11.799 -4.674 1.00 0.55 H new ATOM 0 HB2 LEU B 27 6.917 10.464 -3.134 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.204 12.123 -2.645 1.00 0.51 H new ATOM 0 HG LEU B 27 7.123 12.492 -5.314 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.325 11.105 -6.272 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.740 10.128 -5.815 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.290 10.131 -4.784 1.00 1.38 H new ATOM 0 HD21 LEU B 27 4.770 13.157 -5.021 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.713 12.262 -3.484 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.779 13.677 -3.651 1.00 1.34 H new ATOM 950 N VAL B 28 9.847 10.984 -1.589 1.00 0.57 N ATOM 951 CA VAL B 28 10.640 11.398 -0.438 1.00 0.63 C ATOM 952 C VAL B 28 12.075 11.667 -0.861 1.00 0.73 C ATOM 953 O VAL B 28 12.670 12.674 -0.476 1.00 0.79 O ATOM 954 CB VAL B 28 10.635 10.333 0.671 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.352 10.848 1.911 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.211 9.910 1.006 1.00 0.63 C ATOM 0 H VAL B 28 9.479 10.034 -1.532 1.00 0.57 H new ATOM 0 HA VAL B 28 10.188 12.308 -0.044 1.00 0.63 H new ATOM 0 HB VAL B 28 11.171 9.457 0.306 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.338 10.080 2.685 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.384 11.091 1.660 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.848 11.742 2.278 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.231 9.156 1.793 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.645 10.776 1.348 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.736 9.494 0.117 1.00 0.63 H new ATOM 966 N GLN B 29 12.620 10.766 -1.672 1.00 0.80 N ATOM 967 CA GLN B 29 13.984 10.912 -2.169 1.00 0.92 C ATOM 968 C GLN B 29 14.167 12.295 -2.780 1.00 0.94 C ATOM 969 O GLN B 29 15.259 12.862 -2.753 1.00 1.02 O ATOM 970 CB GLN B 29 14.295 9.831 -3.207 1.00 1.05 C ATOM 971 CG GLN B 29 15.081 8.657 -2.644 1.00 1.34 C ATOM 972 CD GLN B 29 14.220 7.717 -1.824 1.00 1.63 C ATOM 973 OE1 GLN B 29 13.942 6.591 -2.236 1.00 2.33 O ATOM 974 NE2 GLN B 29 13.790 8.178 -0.654 1.00 1.99 N ATOM 0 H GLN B 29 12.139 9.928 -1.999 1.00 0.80 H new ATOM 0 HA GLN B 29 14.675 10.797 -1.334 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.359 9.463 -3.628 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.860 10.277 -4.026 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.537 8.103 -3.465 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.894 9.033 -2.023 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.045 9.118 -0.352 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.205 7.592 -0.059 1.00 1.99 H new ATOM 983 N GLN B 30 13.077 12.835 -3.319 1.00 0.93 N ATOM 984 CA GLN B 30 13.098 14.159 -3.925 1.00 1.05 C ATOM 985 C GLN B 30 13.128 15.239 -2.847 1.00 1.03 C ATOM 986 O GLN B 30 13.708 16.307 -3.043 1.00 1.16 O ATOM 987 CB GLN B 30 11.876 14.351 -4.824 1.00 1.14 C ATOM 988 CG GLN B 30 12.172 15.129 -6.095 1.00 1.56 C ATOM 989 CD GLN B 30 11.050 16.076 -6.475 1.00 1.85 C ATOM 990 OE1 GLN B 30 9.872 15.761 -6.303 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.411 17.242 -6.995 1.00 2.39 N ATOM 0 H GLN B 30 12.168 12.373 -3.347 1.00 0.93 H new ATOM 0 HA GLN B 30 13.999 14.245 -4.532 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.475 13.373 -5.091 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.100 14.871 -4.262 1.00 1.14 H new ATOM 0 HG2 GLN B 30 13.093 15.697 -5.962 1.00 1.56 H new ATOM 0 HG3 GLN B 30 12.344 14.429 -6.913 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.399 17.461 -7.119 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.700 17.920 -7.270 1.00 2.39 H new ATOM 1000 N HIS B 31 12.506 14.951 -1.706 1.00 0.92 N ATOM 1001 CA HIS B 31 12.471 15.902 -0.597 1.00 1.01 C ATOM 1002 C HIS B 31 12.673 15.190 0.741 1.00 1.11 C ATOM 1003 O HIS B 31 11.806 15.232 1.615 1.00 1.33 O ATOM 1004 CB HIS B 31 11.148 16.674 -0.585 1.00 1.26 C ATOM 1005 CG HIS B 31 9.951 15.816 -0.317 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.459 14.911 -1.228 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.142 15.732 0.767 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.399 14.310 -0.722 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.185 14.787 0.490 1.00 3.18 N ATOM 0 H HIS B 31 12.022 14.072 -1.525 1.00 0.92 H new ATOM 0 HA HIS B 31 13.288 16.609 -0.740 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.201 17.455 0.173 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.019 17.171 -1.546 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.853 14.732 -2.152 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.233 16.302 1.679 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.806 13.555 -1.216 1.00 2.71 H new