USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=-0.17) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HD1:sc= -0.107 X(o=-0.11,f=-0.39) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 180:sc= -0.374 USER MOD Single : B 8 GLN : amide:sc= -0.872 K(o=-0.87,f=-2.3!) USER MOD Single : B 9 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.00848) USER MOD Single : B 15 HIS : no HE2:sc= 0.0491 K(o=0.049,f=-0.83) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=-0.007) USER MOD Single : B 23 LYS NZ :NH3+ 165:sc=-0.00285 (180deg=-0.122) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.135 USER MOD Single : B 29 GLN : amide:sc= -0.121 K(o=-0.12,f=-0.77) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -2.46! C(o=-2.5!,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 6.150 16.383 1.154 1.00 0.66 N ATOM 72 CA GLU A 7 5.696 15.747 2.385 1.00 0.63 C ATOM 73 C GLU A 7 4.174 15.657 2.419 1.00 0.59 C ATOM 74 O GLU A 7 3.610 14.732 3.001 1.00 0.56 O ATOM 75 CB GLU A 7 6.202 16.526 3.601 1.00 0.76 C ATOM 76 CG GLU A 7 6.732 15.638 4.715 1.00 0.78 C ATOM 77 CD GLU A 7 7.092 16.421 5.963 1.00 1.41 C ATOM 78 OE1 GLU A 7 8.072 17.194 5.916 1.00 1.96 O ATOM 79 OE2 GLU A 7 6.395 16.260 6.986 1.00 2.15 O ATOM 0 HA GLU A 7 6.102 14.736 2.416 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.992 17.206 3.283 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.391 17.140 3.992 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.982 14.888 4.965 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.612 15.102 4.360 1.00 0.78 H new ATOM 86 N GLN A 8 3.516 16.622 1.787 1.00 0.64 N ATOM 87 CA GLN A 8 2.062 16.644 1.738 1.00 0.64 C ATOM 88 C GLN A 8 1.551 15.641 0.713 1.00 0.58 C ATOM 89 O GLN A 8 0.563 14.942 0.945 1.00 0.60 O ATOM 90 CB GLN A 8 1.565 18.049 1.390 1.00 0.74 C ATOM 91 CG GLN A 8 0.275 18.429 2.098 1.00 1.08 C ATOM 92 CD GLN A 8 0.520 19.177 3.395 1.00 1.55 C ATOM 93 OE1 GLN A 8 1.393 18.808 4.181 1.00 2.21 O ATOM 94 NE2 GLN A 8 -0.250 20.234 3.624 1.00 2.21 N ATOM 0 H GLN A 8 3.967 17.398 1.302 1.00 0.64 H new ATOM 0 HA GLN A 8 1.678 16.368 2.720 1.00 0.64 H new ATOM 0 HB2 GLN A 8 2.338 18.773 1.647 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.412 18.115 0.313 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.330 19.047 1.435 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.300 17.527 2.306 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -0.961 20.504 2.944 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -0.130 20.776 4.479 1.00 2.21 H new ATOM 103 N LYS A 9 2.238 15.572 -0.421 1.00 0.56 N ATOM 104 CA LYS A 9 1.866 14.653 -1.487 1.00 0.54 C ATOM 105 C LYS A 9 1.973 13.208 -1.017 1.00 0.47 C ATOM 106 O LYS A 9 1.154 12.365 -1.383 1.00 0.52 O ATOM 107 CB LYS A 9 2.757 14.871 -2.712 1.00 0.59 C ATOM 108 CG LYS A 9 2.043 14.638 -4.033 1.00 0.86 C ATOM 109 CD LYS A 9 2.599 15.531 -5.131 1.00 1.16 C ATOM 110 CE LYS A 9 3.830 14.918 -5.779 1.00 1.65 C ATOM 111 NZ LYS A 9 3.822 15.088 -7.258 1.00 2.42 N ATOM 0 H LYS A 9 3.058 16.144 -0.625 1.00 0.56 H new ATOM 0 HA LYS A 9 0.830 14.853 -1.761 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.144 15.890 -2.693 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.616 14.203 -2.650 1.00 0.59 H new ATOM 0 HG2 LYS A 9 2.147 13.593 -4.325 1.00 0.86 H new ATOM 0 HG3 LYS A 9 0.977 14.830 -3.911 1.00 0.86 H new ATOM 0 HD2 LYS A 9 1.833 15.698 -5.888 1.00 1.16 H new ATOM 0 HD3 LYS A 9 2.853 16.506 -4.715 1.00 1.16 H new ATOM 0 HE2 LYS A 9 4.726 15.380 -5.365 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.878 13.857 -5.536 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 4.678 14.657 -7.662 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 2.980 14.625 -7.656 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 3.802 16.101 -7.491 1.00 2.42 H new ATOM 125 N ILE A 10 2.985 12.926 -0.202 1.00 0.42 N ATOM 126 CA ILE A 10 3.188 11.580 0.313 1.00 0.38 C ATOM 127 C ILE A 10 2.119 11.214 1.334 1.00 0.38 C ATOM 128 O ILE A 10 1.581 10.109 1.306 1.00 0.38 O ATOM 129 CB ILE A 10 4.571 11.401 0.961 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.858 12.513 1.971 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.656 11.350 -0.102 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.092 12.259 2.808 1.00 0.95 C ATOM 0 H ILE A 10 3.673 13.609 0.114 1.00 0.42 H new ATOM 0 HA ILE A 10 3.120 10.916 -0.549 1.00 0.38 H new ATOM 0 HB ILE A 10 4.568 10.453 1.500 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.977 13.456 1.438 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.997 12.626 2.630 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.628 11.223 0.376 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.469 10.511 -0.773 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.651 12.279 -0.672 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.237 13.086 3.503 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.967 11.332 3.368 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.962 12.175 2.157 1.00 0.95 H new ATOM 144 N ASP A 11 1.808 12.145 2.233 1.00 0.41 N ATOM 145 CA ASP A 11 0.793 11.905 3.252 1.00 0.46 C ATOM 146 C ASP A 11 -0.478 11.376 2.603 1.00 0.46 C ATOM 147 O ASP A 11 -1.182 10.532 3.164 1.00 0.50 O ATOM 148 CB ASP A 11 0.493 13.192 4.024 1.00 0.54 C ATOM 149 CG ASP A 11 -0.169 12.923 5.361 1.00 0.75 C ATOM 150 OD1 ASP A 11 0.400 12.152 6.161 1.00 1.32 O ATOM 151 OD2 ASP A 11 -1.257 13.484 5.608 1.00 1.48 O ATOM 0 H ASP A 11 2.242 13.067 2.276 1.00 0.41 H new ATOM 0 HA ASP A 11 1.172 11.162 3.954 1.00 0.46 H new ATOM 0 HB2 ASP A 11 1.421 13.741 4.185 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.154 13.830 3.423 1.00 0.54 H new ATOM 156 N ASP A 12 -0.744 11.861 1.398 1.00 0.46 N ATOM 157 CA ASP A 12 -1.912 11.427 0.647 1.00 0.51 C ATOM 158 C ASP A 12 -1.748 9.966 0.264 1.00 0.48 C ATOM 159 O ASP A 12 -2.657 9.152 0.440 1.00 0.52 O ATOM 160 CB ASP A 12 -2.094 12.285 -0.607 1.00 0.56 C ATOM 161 CG ASP A 12 -3.554 12.536 -0.928 1.00 0.70 C ATOM 162 OD1 ASP A 12 -4.366 12.610 0.018 1.00 1.28 O ATOM 163 OD2 ASP A 12 -3.886 12.659 -2.126 1.00 1.41 O ATOM 0 H ASP A 12 -0.167 12.554 0.921 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.799 11.542 1.269 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.586 13.239 -0.468 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -1.618 11.791 -1.454 1.00 0.56 H new ATOM 168 N ILE A 13 -0.565 9.639 -0.239 1.00 0.43 N ATOM 169 CA ILE A 13 -0.254 8.275 -0.628 1.00 0.44 C ATOM 170 C ILE A 13 -0.351 7.350 0.575 1.00 0.44 C ATOM 171 O ILE A 13 -0.965 6.291 0.503 1.00 0.47 O ATOM 172 CB ILE A 13 1.159 8.172 -1.233 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.339 9.208 -2.342 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.412 6.769 -1.764 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.710 9.174 -2.982 1.00 0.47 C ATOM 0 H ILE A 13 0.195 10.303 -0.386 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.980 7.975 -1.384 1.00 0.44 H new ATOM 0 HB ILE A 13 1.887 8.376 -0.448 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.584 9.041 -3.110 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.163 10.202 -1.932 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.415 6.716 -2.187 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.323 6.050 -0.949 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.679 6.535 -2.536 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.767 9.935 -3.760 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.470 9.370 -2.225 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.882 8.192 -3.422 1.00 0.47 H new ATOM 187 N ASP A 14 0.250 7.766 1.689 1.00 0.43 N ATOM 188 CA ASP A 14 0.225 6.977 2.917 1.00 0.47 C ATOM 189 C ASP A 14 -1.193 6.519 3.241 1.00 0.51 C ATOM 190 O ASP A 14 -1.395 5.444 3.807 1.00 0.55 O ATOM 191 CB ASP A 14 0.789 7.791 4.083 1.00 0.49 C ATOM 192 CG ASP A 14 1.505 6.926 5.103 1.00 0.61 C ATOM 193 OD1 ASP A 14 1.708 5.725 4.827 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.862 7.451 6.179 1.00 1.26 O ATOM 0 H ASP A 14 0.760 8.646 1.765 1.00 0.43 H new ATOM 0 HA ASP A 14 0.847 6.095 2.765 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.480 8.540 3.698 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.023 8.328 4.573 1.00 0.49 H new ATOM 199 N HIS A 15 -2.172 7.337 2.870 1.00 0.51 N ATOM 200 CA HIS A 15 -3.569 7.008 3.113 1.00 0.56 C ATOM 201 C HIS A 15 -4.045 5.957 2.120 1.00 0.57 C ATOM 202 O HIS A 15 -4.941 5.165 2.417 1.00 0.62 O ATOM 203 CB HIS A 15 -4.437 8.262 3.001 1.00 0.59 C ATOM 204 CG HIS A 15 -5.794 8.106 3.614 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.066 7.206 4.622 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.961 8.744 3.357 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.340 7.296 4.958 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.905 8.222 4.206 1.00 1.11 N ATOM 0 H HIS A 15 -2.023 8.230 2.401 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.659 6.606 4.122 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.923 9.094 3.482 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.550 8.523 1.949 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -7.119 9.519 2.621 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.835 6.711 5.719 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.884 8.504 4.249 1.00 1.11 H new ATOM 217 N GLU A 16 -3.437 5.955 0.939 1.00 0.54 N ATOM 218 CA GLU A 16 -3.795 5.004 -0.102 1.00 0.57 C ATOM 219 C GLU A 16 -3.050 3.685 0.081 1.00 0.57 C ATOM 220 O GLU A 16 -3.583 2.615 -0.208 1.00 0.63 O ATOM 221 CB GLU A 16 -3.489 5.588 -1.483 1.00 0.56 C ATOM 222 CG GLU A 16 -3.899 7.044 -1.629 1.00 0.57 C ATOM 223 CD GLU A 16 -3.261 7.713 -2.830 1.00 1.30 C ATOM 224 OE1 GLU A 16 -3.124 7.045 -3.878 1.00 2.07 O ATOM 225 OE2 GLU A 16 -2.898 8.903 -2.725 1.00 1.99 O ATOM 0 H GLU A 16 -2.693 6.603 0.680 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.865 4.808 -0.025 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.420 5.498 -1.678 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -4.002 4.996 -2.241 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.984 7.105 -1.718 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.622 7.588 -0.726 1.00 0.57 H new ATOM 232 N ILE A 17 -1.817 3.774 0.566 1.00 0.54 N ATOM 233 CA ILE A 17 -0.993 2.595 0.794 1.00 0.57 C ATOM 234 C ILE A 17 -1.603 1.712 1.876 1.00 0.59 C ATOM 235 O ILE A 17 -1.487 0.487 1.836 1.00 0.62 O ATOM 236 CB ILE A 17 0.438 2.983 1.216 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.008 4.036 0.267 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.335 1.754 1.249 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.032 4.939 0.913 1.00 0.94 C ATOM 0 H ILE A 17 -1.365 4.655 0.810 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.950 2.047 -0.147 1.00 0.57 H new ATOM 0 HB ILE A 17 0.399 3.408 2.219 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.464 3.535 -0.587 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.191 4.645 -0.120 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.341 2.046 1.549 1.00 0.66 H new ATOM 0 HG22 ILE A 17 0.938 1.033 1.964 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.369 1.301 0.258 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.393 5.661 0.181 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.575 5.468 1.749 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.868 4.341 1.275 1.00 0.94 H new ATOM 251 N ALA A 18 -2.254 2.350 2.844 1.00 0.58 N ATOM 252 CA ALA A 18 -2.887 1.637 3.946 1.00 0.61 C ATOM 253 C ALA A 18 -4.235 1.060 3.528 1.00 0.62 C ATOM 254 O ALA A 18 -4.608 -0.036 3.947 1.00 0.66 O ATOM 255 CB ALA A 18 -3.053 2.564 5.142 1.00 0.65 C ATOM 0 H ALA A 18 -2.357 3.364 2.886 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.242 0.805 4.229 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.527 2.021 5.960 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.075 2.922 5.463 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.676 3.413 4.861 1.00 0.65 H new ATOM 261 N ASP A 19 -4.964 1.804 2.699 1.00 0.61 N ATOM 262 CA ASP A 19 -6.271 1.362 2.224 1.00 0.64 C ATOM 263 C ASP A 19 -6.180 -0.025 1.595 1.00 0.61 C ATOM 264 O ASP A 19 -7.012 -0.894 1.857 1.00 0.66 O ATOM 265 CB ASP A 19 -6.833 2.360 1.210 1.00 0.66 C ATOM 266 CG ASP A 19 -8.333 2.228 1.041 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.878 1.159 1.386 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.964 3.194 0.561 1.00 1.64 O ATOM 0 H ASP A 19 -4.672 2.714 2.343 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.943 1.309 3.081 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -6.594 3.374 1.531 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -6.347 2.208 0.246 1.00 0.66 H new ATOM 273 N LEU A 20 -5.160 -0.225 0.768 1.00 0.56 N ATOM 274 CA LEU A 20 -4.957 -1.507 0.105 1.00 0.54 C ATOM 275 C LEU A 20 -4.567 -2.581 1.113 1.00 0.52 C ATOM 276 O LEU A 20 -5.154 -3.663 1.142 1.00 0.50 O ATOM 277 CB LEU A 20 -3.880 -1.387 -0.975 1.00 0.58 C ATOM 278 CG LEU A 20 -3.958 -0.127 -1.842 1.00 0.58 C ATOM 279 CD1 LEU A 20 -3.081 -0.282 -3.073 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.394 0.170 -2.247 1.00 0.62 C ATOM 0 H LEU A 20 -4.462 0.483 0.541 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.897 -1.797 -0.365 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.902 -1.417 -0.494 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.942 -2.260 -1.625 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.594 0.715 -1.253 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -3.145 0.620 -3.681 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -2.047 -0.440 -2.766 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -3.421 -1.138 -3.656 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.420 1.070 -2.862 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.793 -0.670 -2.816 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -6.000 0.323 -1.354 1.00 0.62 H new ATOM 292 N GLN A 21 -3.569 -2.276 1.939 1.00 0.54 N ATOM 293 CA GLN A 21 -3.095 -3.217 2.949 1.00 0.55 C ATOM 294 C GLN A 21 -4.250 -3.727 3.808 1.00 0.53 C ATOM 295 O GLN A 21 -4.223 -4.857 4.293 1.00 0.53 O ATOM 296 CB GLN A 21 -2.039 -2.556 3.836 1.00 0.60 C ATOM 297 CG GLN A 21 -1.107 -3.546 4.515 1.00 0.87 C ATOM 298 CD GLN A 21 0.328 -3.059 4.560 1.00 1.25 C ATOM 299 OE1 GLN A 21 0.611 -1.972 5.066 1.00 1.99 O ATOM 300 NE2 GLN A 21 1.243 -3.863 4.032 1.00 1.74 N ATOM 0 H GLN A 21 -3.073 -1.385 1.928 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.648 -4.067 2.434 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.447 -1.869 3.231 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.539 -1.959 4.599 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.456 -3.730 5.531 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -1.147 -4.498 3.987 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.964 -4.755 3.623 1.00 1.74 H new ATOM 0 HE22 GLN A 21 2.225 -3.589 4.035 1.00 1.74 H new ATOM 309 N ALA A 22 -5.264 -2.886 3.986 1.00 0.55 N ATOM 310 CA ALA A 22 -6.428 -3.255 4.782 1.00 0.57 C ATOM 311 C ALA A 22 -7.316 -4.232 4.022 1.00 0.55 C ATOM 312 O ALA A 22 -7.950 -5.105 4.618 1.00 0.65 O ATOM 313 CB ALA A 22 -7.217 -2.014 5.171 1.00 0.65 C ATOM 0 H ALA A 22 -5.303 -1.947 3.591 1.00 0.55 H new ATOM 0 HA ALA A 22 -6.079 -3.747 5.690 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -8.083 -2.305 5.765 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.583 -1.348 5.756 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.551 -1.498 4.271 1.00 0.65 H new ATOM 319 N LYS A 23 -7.356 -4.081 2.703 1.00 0.53 N ATOM 320 CA LYS A 23 -8.165 -4.952 1.857 1.00 0.55 C ATOM 321 C LYS A 23 -7.602 -6.369 1.835 1.00 0.50 C ATOM 322 O LYS A 23 -8.346 -7.340 1.698 1.00 0.57 O ATOM 323 CB LYS A 23 -8.232 -4.395 0.435 1.00 0.61 C ATOM 324 CG LYS A 23 -9.136 -3.181 0.299 1.00 0.70 C ATOM 325 CD LYS A 23 -8.801 -2.371 -0.942 1.00 0.79 C ATOM 326 CE LYS A 23 -9.563 -1.056 -0.972 1.00 0.96 C ATOM 327 NZ LYS A 23 -9.366 -0.330 -2.257 1.00 1.53 N ATOM 0 H LYS A 23 -6.838 -3.364 2.196 1.00 0.53 H new ATOM 0 HA LYS A 23 -9.171 -4.989 2.274 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.226 -4.127 0.111 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.585 -5.178 -0.237 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -10.176 -3.504 0.254 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.036 -2.551 1.183 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -7.730 -2.172 -0.970 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -9.041 -2.952 -1.833 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -10.625 -1.248 -0.823 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.234 -0.427 -0.145 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.902 0.561 -2.238 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -8.355 -0.124 -2.388 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.703 -0.920 -3.044 1.00 1.53 H new ATOM 341 N ARG A 24 -6.284 -6.482 1.968 1.00 0.46 N ATOM 342 CA ARG A 24 -5.626 -7.784 1.960 1.00 0.50 C ATOM 343 C ARG A 24 -5.871 -8.531 3.269 1.00 0.52 C ATOM 344 O ARG A 24 -6.209 -9.714 3.266 1.00 0.60 O ATOM 345 CB ARG A 24 -4.122 -7.616 1.732 1.00 0.61 C ATOM 346 CG ARG A 24 -3.670 -8.026 0.340 1.00 1.15 C ATOM 347 CD ARG A 24 -2.223 -8.490 0.336 1.00 1.41 C ATOM 348 NE ARG A 24 -2.084 -9.848 -0.189 1.00 1.70 N ATOM 349 CZ ARG A 24 -1.146 -10.708 0.205 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.249 -10.356 1.119 1.00 2.89 N ATOM 351 NH2 ARG A 24 -1.101 -11.924 -0.323 1.00 2.74 N ATOM 0 H ARG A 24 -5.652 -5.690 2.082 1.00 0.46 H new ATOM 0 HA ARG A 24 -6.050 -8.370 1.145 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.851 -6.574 1.901 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.582 -8.209 2.470 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -4.310 -8.827 -0.030 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.785 -7.184 -0.343 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -1.625 -7.806 -0.266 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -1.827 -8.451 1.351 1.00 1.41 H new ATOM 0 HE ARG A 24 -2.746 -10.156 -0.901 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.275 -9.421 1.525 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.466 -11.021 1.415 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -1.784 -12.199 -1.029 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.384 -12.584 -0.023 1.00 2.74 H new ATOM 365 N THR A 25 -5.693 -7.831 4.384 1.00 0.53 N ATOM 366 CA THR A 25 -5.887 -8.426 5.701 1.00 0.60 C ATOM 367 C THR A 25 -7.319 -8.910 5.884 1.00 0.59 C ATOM 368 O THR A 25 -7.555 -10.071 6.217 1.00 0.67 O ATOM 369 CB THR A 25 -5.549 -7.415 6.793 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.661 -6.425 6.306 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.918 -8.041 8.017 1.00 0.81 C ATOM 0 H THR A 25 -5.414 -6.850 4.402 1.00 0.53 H new ATOM 0 HA THR A 25 -5.219 -9.284 5.778 1.00 0.60 H new ATOM 0 HB THR A 25 -6.504 -6.977 7.084 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.459 -5.786 7.021 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.704 -7.266 8.753 1.00 0.81 H new ATOM 0 HG22 THR A 25 -5.604 -8.770 8.448 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.991 -8.539 7.734 1.00 0.81 H new ATOM 379 N ARG A 26 -8.276 -8.012 5.664 1.00 0.56 N ATOM 380 CA ARG A 26 -9.688 -8.352 5.808 1.00 0.61 C ATOM 381 C ARG A 26 -10.012 -9.617 5.025 1.00 0.58 C ATOM 382 O ARG A 26 -10.679 -10.524 5.530 1.00 0.65 O ATOM 383 CB ARG A 26 -10.566 -7.193 5.330 1.00 0.64 C ATOM 384 CG ARG A 26 -10.174 -6.652 3.965 1.00 0.59 C ATOM 385 CD ARG A 26 -11.119 -7.142 2.879 1.00 1.02 C ATOM 386 NE ARG A 26 -12.490 -6.691 3.102 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.927 -5.469 2.808 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.103 -4.573 2.278 1.00 2.38 N ATOM 389 NH2 ARG A 26 -14.189 -5.142 3.043 1.00 2.54 N ATOM 0 H ARG A 26 -8.100 -7.046 5.386 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.894 -8.534 6.863 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.604 -7.525 5.295 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.515 -6.385 6.060 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -10.180 -5.562 3.989 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.156 -6.960 3.729 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.773 -6.785 1.909 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.097 -8.231 2.844 1.00 1.02 H new ATOM 0 HE ARG A 26 -13.152 -7.352 3.507 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -11.131 -4.820 2.095 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -12.442 -3.638 2.054 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -14.826 -5.827 3.449 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.524 -4.205 2.818 1.00 2.54 H new ATOM 403 N LEU A 27 -9.516 -9.682 3.796 1.00 0.51 N ATOM 404 CA LEU A 27 -9.738 -10.847 2.955 1.00 0.51 C ATOM 405 C LEU A 27 -9.137 -12.083 3.611 1.00 0.53 C ATOM 406 O LEU A 27 -9.705 -13.172 3.545 1.00 0.59 O ATOM 407 CB LEU A 27 -9.127 -10.639 1.566 1.00 0.47 C ATOM 408 CG LEU A 27 -10.139 -10.461 0.433 1.00 0.66 C ATOM 409 CD1 LEU A 27 -10.854 -9.124 0.558 1.00 1.31 C ATOM 410 CD2 LEU A 27 -9.451 -10.575 -0.919 1.00 1.35 C ATOM 0 H LEU A 27 -8.960 -8.945 3.363 1.00 0.51 H new ATOM 0 HA LEU A 27 -10.812 -10.989 2.839 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -8.482 -9.761 1.598 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -8.491 -11.493 1.334 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.882 -11.255 0.509 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -11.570 -9.016 -0.257 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -11.381 -9.081 1.511 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -10.125 -8.315 0.510 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.186 -10.446 -1.713 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -8.686 -9.804 -1.004 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.988 -11.557 -1.010 1.00 1.35 H new ATOM 599 N GLU B 7 -7.669 -16.237 -1.788 1.00 0.60 N ATOM 600 CA GLU B 7 -6.218 -16.104 -1.695 1.00 0.59 C ATOM 601 C GLU B 7 -5.643 -15.456 -2.952 1.00 0.57 C ATOM 602 O GLU B 7 -4.629 -14.762 -2.894 1.00 0.53 O ATOM 603 CB GLU B 7 -5.575 -17.475 -1.477 1.00 0.75 C ATOM 604 CG GLU B 7 -4.499 -17.477 -0.405 1.00 0.78 C ATOM 605 CD GLU B 7 -3.269 -18.265 -0.810 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.352 -19.035 -1.791 1.00 1.94 O ATOM 607 OE2 GLU B 7 -2.222 -18.115 -0.146 1.00 1.93 O ATOM 0 HA GLU B 7 -5.993 -15.461 -0.844 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -6.350 -18.191 -1.204 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -5.141 -17.817 -2.416 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -4.210 -16.449 -0.184 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -4.908 -17.897 0.514 1.00 0.78 H new ATOM 614 N GLN B 8 -6.297 -15.685 -4.084 1.00 0.64 N ATOM 615 CA GLN B 8 -5.847 -15.118 -5.350 1.00 0.69 C ATOM 616 C GLN B 8 -6.221 -13.643 -5.437 1.00 0.63 C ATOM 617 O GLN B 8 -5.456 -12.825 -5.949 1.00 0.67 O ATOM 618 CB GLN B 8 -6.460 -15.883 -6.523 1.00 0.82 C ATOM 619 CG GLN B 8 -5.985 -15.397 -7.882 1.00 1.18 C ATOM 620 CD GLN B 8 -4.473 -15.384 -8.001 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.795 -14.583 -7.356 1.00 2.16 O ATOM 622 NE2 GLN B 8 -3.936 -16.272 -8.828 1.00 2.22 N ATOM 0 H GLN B 8 -7.138 -16.258 -4.152 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.762 -15.207 -5.400 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -6.220 -16.941 -6.421 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -7.545 -15.796 -6.475 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -6.401 -16.038 -8.659 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -6.368 -14.392 -8.059 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -4.535 -16.917 -9.343 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -2.924 -16.309 -8.949 1.00 2.22 H new ATOM 631 N LYS B 9 -7.403 -13.312 -4.930 1.00 0.57 N ATOM 632 CA LYS B 9 -7.882 -11.937 -4.946 1.00 0.58 C ATOM 633 C LYS B 9 -6.935 -11.024 -4.176 1.00 0.50 C ATOM 634 O LYS B 9 -6.665 -9.897 -4.595 1.00 0.59 O ATOM 635 CB LYS B 9 -9.287 -11.857 -4.345 1.00 0.64 C ATOM 636 CG LYS B 9 -10.024 -10.572 -4.690 1.00 1.01 C ATOM 637 CD LYS B 9 -11.481 -10.838 -5.030 1.00 1.26 C ATOM 638 CE LYS B 9 -12.350 -10.865 -3.783 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.394 -12.218 -3.165 1.00 2.37 N ATOM 0 H LYS B 9 -8.047 -13.978 -4.503 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.919 -11.603 -5.983 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.872 -12.707 -4.696 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -9.215 -11.945 -3.261 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.966 -9.881 -3.849 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.535 -10.087 -5.535 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.843 -10.067 -5.710 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.565 -11.790 -5.554 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.966 -10.147 -3.058 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -13.362 -10.550 -4.039 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.356 -12.411 -2.820 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.131 -12.932 -3.874 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.726 -12.258 -2.369 1.00 2.37 H new ATOM 653 N ILE B 10 -6.431 -11.515 -3.049 1.00 0.41 N ATOM 654 CA ILE B 10 -5.515 -10.735 -2.231 1.00 0.38 C ATOM 655 C ILE B 10 -4.169 -10.564 -2.919 1.00 0.36 C ATOM 656 O ILE B 10 -3.603 -9.474 -2.916 1.00 0.37 O ATOM 657 CB ILE B 10 -5.283 -11.363 -0.846 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.958 -12.853 -0.961 1.00 0.41 C ATOM 659 CG2 ILE B 10 -6.493 -11.144 0.046 1.00 0.54 C ATOM 660 CD1 ILE B 10 -4.519 -13.473 0.347 1.00 1.11 C ATOM 0 H ILE B 10 -6.641 -12.444 -2.684 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.989 -9.763 -2.098 1.00 0.38 H new ATOM 0 HB ILE B 10 -4.424 -10.870 -0.392 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.837 -13.382 -1.329 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -4.171 -12.990 -1.702 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -6.312 -11.595 1.022 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.667 -10.075 0.167 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -7.369 -11.605 -0.410 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -4.304 -14.531 0.194 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -3.622 -12.969 0.706 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -5.314 -13.367 1.085 1.00 1.11 H new ATOM 672 N ASP B 11 -3.660 -11.639 -3.516 1.00 0.39 N ATOM 673 CA ASP B 11 -2.377 -11.583 -4.212 1.00 0.47 C ATOM 674 C ASP B 11 -2.349 -10.387 -5.155 1.00 0.48 C ATOM 675 O ASP B 11 -1.317 -9.734 -5.334 1.00 0.52 O ATOM 676 CB ASP B 11 -2.137 -12.875 -4.996 1.00 0.58 C ATOM 677 CG ASP B 11 -1.450 -13.937 -4.160 1.00 0.84 C ATOM 678 OD1 ASP B 11 -0.609 -13.573 -3.312 1.00 1.45 O ATOM 679 OD2 ASP B 11 -1.753 -15.134 -4.354 1.00 1.51 O ATOM 0 H ASP B 11 -4.112 -12.553 -3.532 1.00 0.39 H new ATOM 0 HA ASP B 11 -1.583 -11.473 -3.473 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -3.090 -13.261 -5.357 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.529 -12.657 -5.874 1.00 0.58 H new ATOM 684 N ASP B 12 -3.507 -10.089 -5.730 1.00 0.48 N ATOM 685 CA ASP B 12 -3.637 -8.956 -6.633 1.00 0.53 C ATOM 686 C ASP B 12 -3.445 -7.666 -5.854 1.00 0.49 C ATOM 687 O ASP B 12 -2.690 -6.781 -6.258 1.00 0.54 O ATOM 688 CB ASP B 12 -5.007 -8.969 -7.318 1.00 0.60 C ATOM 689 CG ASP B 12 -4.898 -8.947 -8.830 1.00 0.75 C ATOM 690 OD1 ASP B 12 -4.299 -9.886 -9.395 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.412 -7.992 -9.448 1.00 1.44 O ATOM 0 H ASP B 12 -4.368 -10.616 -5.586 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.872 -9.026 -7.407 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.556 -9.858 -7.009 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.584 -8.106 -6.986 1.00 0.60 H new ATOM 696 N ILE B 13 -4.124 -7.582 -4.716 1.00 0.43 N ATOM 697 CA ILE B 13 -4.021 -6.416 -3.856 1.00 0.44 C ATOM 698 C ILE B 13 -2.583 -6.229 -3.393 1.00 0.42 C ATOM 699 O ILE B 13 -2.043 -5.130 -3.454 1.00 0.45 O ATOM 700 CB ILE B 13 -4.937 -6.540 -2.624 1.00 0.43 C ATOM 701 CG1 ILE B 13 -6.362 -6.894 -3.055 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.922 -5.250 -1.817 1.00 0.55 C ATOM 703 CD1 ILE B 13 -7.353 -6.931 -1.911 1.00 0.50 C ATOM 0 H ILE B 13 -4.751 -8.309 -4.370 1.00 0.43 H new ATOM 0 HA ILE B 13 -4.338 -5.551 -4.438 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.561 -7.342 -1.989 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.700 -6.167 -3.793 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -6.352 -7.867 -3.547 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.575 -5.355 -0.950 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.906 -5.042 -1.483 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -5.275 -4.428 -2.439 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -8.341 -7.188 -2.293 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -7.040 -7.679 -1.182 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -7.393 -5.952 -1.432 1.00 0.50 H new ATOM 715 N ASP B 14 -1.961 -7.317 -2.941 1.00 0.40 N ATOM 716 CA ASP B 14 -0.577 -7.277 -2.475 1.00 0.43 C ATOM 717 C ASP B 14 0.315 -6.547 -3.472 1.00 0.46 C ATOM 718 O ASP B 14 1.276 -5.880 -3.088 1.00 0.48 O ATOM 719 CB ASP B 14 -0.053 -8.697 -2.250 1.00 0.44 C ATOM 720 CG ASP B 14 0.819 -8.803 -1.015 1.00 0.51 C ATOM 721 OD1 ASP B 14 0.633 -7.988 -0.086 1.00 1.13 O ATOM 722 OD2 ASP B 14 1.689 -9.698 -0.976 1.00 1.32 O ATOM 0 H ASP B 14 -2.395 -8.238 -2.888 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.555 -6.733 -1.531 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.896 -9.382 -2.156 1.00 0.44 H new ATOM 0 HB3 ASP B 14 0.518 -9.013 -3.123 1.00 0.44 H new ATOM 727 N HIS B 15 -0.014 -6.672 -4.752 1.00 0.47 N ATOM 728 CA HIS B 15 0.755 -6.016 -5.800 1.00 0.52 C ATOM 729 C HIS B 15 0.441 -4.526 -5.832 1.00 0.53 C ATOM 730 O HIS B 15 1.281 -3.708 -6.211 1.00 0.56 O ATOM 731 CB HIS B 15 0.443 -6.642 -7.159 1.00 0.56 C ATOM 732 CG HIS B 15 1.559 -6.513 -8.148 1.00 0.76 C ATOM 733 ND1 HIS B 15 2.622 -5.652 -7.975 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.776 -7.142 -9.328 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.443 -5.756 -9.004 1.00 1.12 C ATOM 736 NE2 HIS B 15 2.954 -6.654 -9.839 1.00 1.19 N ATOM 0 H HIS B 15 -0.806 -7.220 -5.088 1.00 0.47 H new ATOM 0 HA HIS B 15 1.815 -6.150 -5.585 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.213 -7.698 -7.019 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.451 -6.173 -7.569 1.00 0.56 H new ATOM 0 HD1 HIS B 15 2.754 -5.031 -7.176 1.00 0.92 H new ATOM 0 HD2 HIS B 15 1.141 -7.888 -9.782 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.359 -5.201 -9.140 1.00 1.12 H new ATOM 745 N GLU B 16 -0.777 -4.180 -5.430 1.00 0.52 N ATOM 746 CA GLU B 16 -1.208 -2.790 -5.413 1.00 0.56 C ATOM 747 C GLU B 16 -0.775 -2.098 -4.126 1.00 0.57 C ATOM 748 O GLU B 16 -0.453 -0.911 -4.127 1.00 0.64 O ATOM 749 CB GLU B 16 -2.728 -2.704 -5.567 1.00 0.58 C ATOM 750 CG GLU B 16 -3.288 -3.651 -6.614 1.00 0.59 C ATOM 751 CD GLU B 16 -3.119 -3.125 -8.026 1.00 1.29 C ATOM 752 OE1 GLU B 16 -3.878 -2.214 -8.417 1.00 2.03 O ATOM 753 OE2 GLU B 16 -2.225 -3.627 -8.742 1.00 1.99 O ATOM 0 H GLU B 16 -1.482 -4.844 -5.112 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.735 -2.280 -6.252 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -3.195 -2.921 -4.606 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -3.001 -1.682 -5.831 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.790 -4.617 -6.528 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -4.347 -3.819 -6.417 1.00 0.59 H new ATOM 760 N ILE B 17 -0.767 -2.850 -3.031 1.00 0.53 N ATOM 761 CA ILE B 17 -0.373 -2.317 -1.734 1.00 0.57 C ATOM 762 C ILE B 17 1.089 -1.889 -1.747 1.00 0.57 C ATOM 763 O ILE B 17 1.474 -0.918 -1.094 1.00 0.61 O ATOM 764 CB ILE B 17 -0.578 -3.360 -0.615 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.980 -3.964 -0.697 1.00 0.58 C ATOM 766 CG2 ILE B 17 -0.351 -2.728 0.751 1.00 0.66 C ATOM 767 CD1 ILE B 17 -2.067 -5.366 -0.139 1.00 1.06 C ATOM 0 H ILE B 17 -1.030 -3.835 -3.017 1.00 0.53 H new ATOM 0 HA ILE B 17 -1.006 -1.452 -1.536 1.00 0.57 H new ATOM 0 HB ILE B 17 0.151 -4.159 -0.751 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.675 -3.322 -0.156 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -2.302 -3.976 -1.738 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.500 -3.478 1.528 1.00 0.66 H new ATOM 0 HG22 ILE B 17 0.667 -2.342 0.809 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -1.057 -1.911 0.896 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -3.090 -5.731 -0.230 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -1.397 -6.021 -0.696 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.777 -5.358 0.912 1.00 1.06 H new ATOM 779 N ALA B 18 1.899 -2.626 -2.501 1.00 0.53 N ATOM 780 CA ALA B 18 3.324 -2.339 -2.610 1.00 0.55 C ATOM 781 C ALA B 18 3.583 -1.186 -3.572 1.00 0.55 C ATOM 782 O ALA B 18 4.478 -0.370 -3.351 1.00 0.57 O ATOM 783 CB ALA B 18 4.075 -3.583 -3.058 1.00 0.58 C ATOM 0 H ALA B 18 1.590 -3.430 -3.048 1.00 0.53 H new ATOM 0 HA ALA B 18 3.687 -2.040 -1.626 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.139 -3.358 -3.136 1.00 0.58 H new ATOM 0 HB2 ALA B 18 3.926 -4.380 -2.330 1.00 0.58 H new ATOM 0 HB3 ALA B 18 3.700 -3.904 -4.030 1.00 0.58 H new ATOM 789 N ASP B 19 2.797 -1.122 -4.643 1.00 0.55 N ATOM 790 CA ASP B 19 2.946 -0.066 -5.639 1.00 0.57 C ATOM 791 C ASP B 19 2.879 1.311 -4.985 1.00 0.55 C ATOM 792 O ASP B 19 3.700 2.185 -5.266 1.00 0.57 O ATOM 793 CB ASP B 19 1.862 -0.190 -6.710 1.00 0.61 C ATOM 794 CG ASP B 19 2.375 0.151 -8.095 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.572 -0.086 -8.360 1.00 1.57 O ATOM 796 OD2 ASP B 19 1.579 0.655 -8.916 1.00 1.58 O ATOM 0 H ASP B 19 2.051 -1.788 -4.843 1.00 0.55 H new ATOM 0 HA ASP B 19 3.923 -0.178 -6.108 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.471 -1.207 -6.711 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.032 0.470 -6.460 1.00 0.61 H new ATOM 801 N LEU B 20 1.897 1.495 -4.111 1.00 0.52 N ATOM 802 CA LEU B 20 1.722 2.765 -3.416 1.00 0.52 C ATOM 803 C LEU B 20 2.888 3.033 -2.470 1.00 0.50 C ATOM 804 O LEU B 20 3.488 4.107 -2.498 1.00 0.50 O ATOM 805 CB LEU B 20 0.407 2.770 -2.636 1.00 0.57 C ATOM 806 CG LEU B 20 -0.794 2.176 -3.374 1.00 0.58 C ATOM 807 CD1 LEU B 20 -2.080 2.498 -2.634 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.857 2.690 -4.807 1.00 0.62 C ATOM 0 H LEU B 20 1.210 0.782 -3.867 1.00 0.52 H new ATOM 0 HA LEU B 20 1.694 3.557 -4.164 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.552 2.217 -1.708 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.171 3.798 -2.361 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.675 1.093 -3.408 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.926 2.069 -3.171 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -2.037 2.077 -1.629 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.202 3.579 -2.570 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.719 2.254 -5.312 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.951 3.776 -4.800 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.054 2.408 -5.335 1.00 0.62 H new ATOM 820 N GLN B 21 3.200 2.050 -1.630 1.00 0.51 N ATOM 821 CA GLN B 21 4.292 2.181 -0.670 1.00 0.52 C ATOM 822 C GLN B 21 5.579 2.639 -1.355 1.00 0.51 C ATOM 823 O GLN B 21 6.384 3.359 -0.765 1.00 0.51 O ATOM 824 CB GLN B 21 4.531 0.851 0.048 1.00 0.56 C ATOM 825 CG GLN B 21 5.246 0.998 1.380 1.00 0.88 C ATOM 826 CD GLN B 21 6.067 -0.225 1.739 1.00 1.31 C ATOM 827 OE1 GLN B 21 5.590 -1.356 1.644 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.308 -0.003 2.157 1.00 1.93 N ATOM 0 H GLN B 21 2.713 1.155 -1.595 1.00 0.51 H new ATOM 0 HA GLN B 21 4.005 2.937 0.060 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.572 0.359 0.212 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.117 0.199 -0.599 1.00 0.56 H new ATOM 0 HG2 GLN B 21 5.898 1.871 1.344 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.511 1.181 2.164 1.00 0.88 H new ATOM 0 HE21 GLN B 21 7.662 0.952 2.220 1.00 1.93 H new ATOM 0 HE22 GLN B 21 7.907 -0.787 2.415 1.00 1.93 H new ATOM 837 N ALA B 22 5.762 2.219 -2.602 1.00 0.52 N ATOM 838 CA ALA B 22 6.949 2.587 -3.366 1.00 0.55 C ATOM 839 C ALA B 22 6.916 4.062 -3.750 1.00 0.54 C ATOM 840 O ALA B 22 7.950 4.729 -3.783 1.00 0.62 O ATOM 841 CB ALA B 22 7.067 1.718 -4.608 1.00 0.60 C ATOM 0 H ALA B 22 5.104 1.624 -3.105 1.00 0.52 H new ATOM 0 HA ALA B 22 7.824 2.421 -2.737 1.00 0.55 H new ATOM 0 HB1 ALA B 22 7.957 2.004 -5.169 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.144 0.671 -4.314 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.185 1.855 -5.233 1.00 0.60 H new ATOM 847 N LYS B 23 5.721 4.563 -4.044 1.00 0.54 N ATOM 848 CA LYS B 23 5.553 5.960 -4.428 1.00 0.55 C ATOM 849 C LYS B 23 5.873 6.893 -3.263 1.00 0.49 C ATOM 850 O LYS B 23 6.395 7.990 -3.461 1.00 0.55 O ATOM 851 CB LYS B 23 4.124 6.205 -4.917 1.00 0.59 C ATOM 852 CG LYS B 23 3.984 6.165 -6.429 1.00 0.69 C ATOM 853 CD LYS B 23 3.732 4.753 -6.929 1.00 0.76 C ATOM 854 CE LYS B 23 2.258 4.386 -6.844 1.00 0.96 C ATOM 855 NZ LYS B 23 1.453 5.083 -7.884 1.00 1.43 N ATOM 0 H LYS B 23 4.856 4.024 -4.024 1.00 0.54 H new ATOM 0 HA LYS B 23 6.251 6.174 -5.238 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.465 5.455 -4.479 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.786 7.176 -4.555 1.00 0.59 H new ATOM 0 HG2 LYS B 23 3.163 6.813 -6.736 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.890 6.559 -6.890 1.00 0.69 H new ATOM 0 HD2 LYS B 23 4.071 4.666 -7.961 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.318 4.047 -6.340 1.00 0.76 H new ATOM 0 HE2 LYS B 23 2.145 3.308 -6.959 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.876 4.643 -5.856 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 0.521 4.628 -7.964 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 1.330 6.081 -7.617 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 1.945 5.028 -8.799 1.00 1.43 H new ATOM 869 N ARG B 24 5.554 6.452 -2.052 1.00 0.45 N ATOM 870 CA ARG B 24 5.806 7.253 -0.858 1.00 0.47 C ATOM 871 C ARG B 24 7.303 7.379 -0.584 1.00 0.52 C ATOM 872 O ARG B 24 7.801 8.466 -0.297 1.00 0.60 O ATOM 873 CB ARG B 24 5.109 6.631 0.354 1.00 0.55 C ATOM 874 CG ARG B 24 3.912 7.430 0.840 1.00 1.05 C ATOM 875 CD ARG B 24 3.652 7.204 2.321 1.00 1.09 C ATOM 876 NE ARG B 24 3.746 8.443 3.091 1.00 1.29 N ATOM 877 CZ ARG B 24 4.068 8.495 4.382 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.319 7.381 5.059 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.135 9.667 4.999 1.00 2.12 N ATOM 0 H ARG B 24 5.121 5.546 -1.870 1.00 0.45 H new ATOM 0 HA ARG B 24 5.403 8.251 -1.033 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.783 5.623 0.098 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.828 6.537 1.168 1.00 0.55 H new ATOM 0 HG2 ARG B 24 4.084 8.491 0.658 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.028 7.147 0.268 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.661 6.770 2.453 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.370 6.481 2.709 1.00 1.09 H new ATOM 0 HE ARG B 24 3.553 9.321 2.610 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.266 6.477 4.590 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.565 7.430 6.048 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.940 10.526 4.485 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.381 9.709 5.988 1.00 2.12 H new ATOM 893 N THR B 25 8.011 6.257 -0.666 1.00 0.52 N ATOM 894 CA THR B 25 9.449 6.239 -0.419 1.00 0.60 C ATOM 895 C THR B 25 10.190 7.132 -1.405 1.00 0.61 C ATOM 896 O THR B 25 10.947 8.018 -1.007 1.00 0.67 O ATOM 897 CB THR B 25 9.985 4.813 -0.515 1.00 0.64 C ATOM 898 OG1 THR B 25 8.940 3.869 -0.363 1.00 0.70 O ATOM 899 CG2 THR B 25 11.043 4.499 0.520 1.00 0.75 C ATOM 0 H THR B 25 7.613 5.348 -0.902 1.00 0.52 H new ATOM 0 HA THR B 25 9.618 6.623 0.587 1.00 0.60 H new ATOM 0 HB THR B 25 10.436 4.743 -1.505 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.306 2.962 -0.430 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.380 3.470 0.395 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.888 5.176 0.393 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.624 4.625 1.518 1.00 0.75 H new ATOM 907 N ARG B 26 9.973 6.892 -2.694 1.00 0.61 N ATOM 908 CA ARG B 26 10.628 7.677 -3.735 1.00 0.68 C ATOM 909 C ARG B 26 10.452 9.168 -3.471 1.00 0.64 C ATOM 910 O ARG B 26 11.391 9.955 -3.612 1.00 0.71 O ATOM 911 CB ARG B 26 10.074 7.308 -5.114 1.00 0.72 C ATOM 912 CG ARG B 26 8.610 7.673 -5.307 1.00 0.67 C ATOM 913 CD ARG B 26 8.173 7.473 -6.750 1.00 1.10 C ATOM 914 NE ARG B 26 8.133 8.732 -7.489 1.00 1.56 N ATOM 915 CZ ARG B 26 8.132 8.811 -8.818 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.169 7.709 -9.556 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.094 9.997 -9.411 1.00 2.89 N ATOM 0 H ARG B 26 9.351 6.163 -3.042 1.00 0.61 H new ATOM 0 HA ARG B 26 11.694 7.448 -3.719 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.667 7.809 -5.879 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.195 6.236 -5.268 1.00 0.72 H new ATOM 0 HG2 ARG B 26 7.991 7.062 -4.650 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.451 8.712 -5.018 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.858 6.784 -7.244 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.186 7.010 -6.769 1.00 1.10 H new ATOM 0 HE ARG B 26 8.104 9.601 -6.956 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.198 6.794 -9.106 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.168 7.777 -10.574 1.00 2.60 H new ATOM 0 HH21 ARG B 26 8.066 10.848 -8.849 1.00 2.89 H new ATOM 0 HH22 ARG B 26 8.093 10.058 -10.429 1.00 2.89 H new ATOM 931 N LEU B 27 9.245 9.547 -3.069 1.00 0.57 N ATOM 932 CA LEU B 27 8.953 10.939 -2.768 1.00 0.55 C ATOM 933 C LEU B 27 9.768 11.395 -1.565 1.00 0.56 C ATOM 934 O LEU B 27 10.241 12.530 -1.517 1.00 0.61 O ATOM 935 CB LEU B 27 7.460 11.130 -2.503 1.00 0.51 C ATOM 936 CG LEU B 27 6.615 11.409 -3.747 1.00 0.60 C ATOM 937 CD1 LEU B 27 5.149 11.116 -3.474 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.798 12.847 -4.204 1.00 1.34 C ATOM 0 H LEU B 27 8.457 8.911 -2.945 1.00 0.57 H new ATOM 0 HA LEU B 27 9.228 11.547 -3.630 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.075 10.235 -2.014 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.333 11.956 -1.803 1.00 0.51 H new ATOM 0 HG LEU B 27 6.952 10.750 -4.547 1.00 0.60 H new ATOM 0 HD11 LEU B 27 4.564 11.321 -4.371 1.00 1.38 H new ATOM 0 HD12 LEU B 27 5.033 10.068 -3.196 1.00 1.38 H new ATOM 0 HD13 LEU B 27 4.797 11.749 -2.659 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.189 13.027 -5.090 1.00 1.34 H new ATOM 0 HD22 LEU B 27 6.489 13.524 -3.408 1.00 1.34 H new ATOM 0 HD23 LEU B 27 7.847 13.022 -4.443 1.00 1.34 H new ATOM 950 N VAL B 28 9.947 10.496 -0.601 1.00 0.57 N ATOM 951 CA VAL B 28 10.726 10.812 0.588 1.00 0.63 C ATOM 952 C VAL B 28 12.176 11.062 0.211 1.00 0.73 C ATOM 953 O VAL B 28 12.806 11.999 0.700 1.00 0.79 O ATOM 954 CB VAL B 28 10.668 9.679 1.627 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.349 10.105 2.919 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.229 9.256 1.884 1.00 0.63 C ATOM 0 H VAL B 28 9.566 9.550 -0.621 1.00 0.57 H new ATOM 0 HA VAL B 28 10.292 11.709 1.030 1.00 0.63 H new ATOM 0 HB VAL B 28 11.204 8.818 1.228 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.298 9.291 3.642 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.393 10.347 2.718 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.845 10.982 3.324 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.212 8.454 2.622 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.661 10.107 2.260 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.782 8.904 0.954 1.00 0.63 H new ATOM 966 N GLN B 29 12.696 10.223 -0.682 1.00 0.80 N ATOM 967 CA GLN B 29 14.070 10.360 -1.148 1.00 0.92 C ATOM 968 C GLN B 29 14.307 11.781 -1.639 1.00 0.94 C ATOM 969 O GLN B 29 15.401 12.327 -1.500 1.00 1.02 O ATOM 970 CB GLN B 29 14.358 9.355 -2.267 1.00 1.05 C ATOM 971 CG GLN B 29 15.495 8.398 -1.946 1.00 1.34 C ATOM 972 CD GLN B 29 15.021 6.972 -1.747 1.00 1.63 C ATOM 973 OE1 GLN B 29 14.122 6.501 -2.445 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.624 6.275 -0.791 1.00 1.99 N ATOM 0 H GLN B 29 12.186 9.443 -1.096 1.00 0.80 H new ATOM 0 HA GLN B 29 14.747 10.153 -0.319 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.455 8.779 -2.468 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.599 9.899 -3.180 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.226 8.424 -2.754 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.005 8.736 -1.044 1.00 1.34 H new ATOM 0 HE21 GLN B 29 16.364 6.705 -0.236 1.00 1.99 H new ATOM 0 HE22 GLN B 29 15.347 5.310 -0.611 1.00 1.99 H new ATOM 983 N GLN B 30 13.261 12.377 -2.205 1.00 0.93 N ATOM 984 CA GLN B 30 13.339 13.742 -2.703 1.00 1.05 C ATOM 985 C GLN B 30 13.424 14.725 -1.541 1.00 1.03 C ATOM 986 O GLN B 30 14.071 15.768 -1.645 1.00 1.16 O ATOM 987 CB GLN B 30 12.124 14.063 -3.576 1.00 1.14 C ATOM 988 CG GLN B 30 12.291 13.650 -5.029 1.00 1.56 C ATOM 989 CD GLN B 30 12.354 14.837 -5.970 1.00 1.85 C ATOM 990 OE1 GLN B 30 13.428 15.222 -6.431 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.198 15.424 -6.260 1.00 2.39 N ATOM 0 H GLN B 30 12.351 11.934 -2.329 1.00 0.93 H new ATOM 0 HA GLN B 30 14.239 13.837 -3.310 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.248 13.562 -3.163 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.929 15.134 -3.532 1.00 1.14 H new ATOM 0 HG2 GLN B 30 13.202 13.060 -5.133 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.460 13.006 -5.318 1.00 1.56 H new ATOM 0 HE21 GLN B 30 10.331 15.071 -5.855 1.00 2.39 H new ATOM 0 HE22 GLN B 30 11.177 16.228 -6.888 1.00 2.39 H new ATOM 1000 N HIS B 31 12.775 14.384 -0.429 1.00 0.92 N ATOM 1001 CA HIS B 31 12.794 15.241 0.754 1.00 1.01 C ATOM 1002 C HIS B 31 12.987 14.415 2.026 1.00 1.11 C ATOM 1003 O HIS B 31 12.066 14.267 2.831 1.00 1.33 O ATOM 1004 CB HIS B 31 11.507 16.069 0.848 1.00 1.26 C ATOM 1005 CG HIS B 31 10.280 15.257 1.114 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.842 14.267 0.268 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.395 15.291 2.139 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.740 13.730 0.756 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.448 14.331 1.894 1.00 3.18 N ATOM 0 H HIS B 31 12.233 13.526 -0.323 1.00 0.92 H new ATOM 0 HA HIS B 31 13.638 15.923 0.657 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.620 16.808 1.641 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.372 16.619 -0.084 1.00 1.26 H new ATOM 0 HD1 HIS B 31 10.298 13.990 -0.602 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.429 15.953 2.992 1.00 2.73 H new ATOM 0 HE1 HIS B 31 8.172 12.932 0.300 1.00 2.71 H new