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 Set 1.1: A 21 GLN : amide:sc= -0.27 X(o=0.2,f=0.19) USER MOD Set 1.2: A 25 THR OG1 : rot 77:sc= 0.469 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 HE2:sc= 0.308 K(o=0.31,f=-2!) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=-0.051) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.178 X(o=-0.18,f=-0.42) USER MOD Single : B 21 GLN : amide:sc= -0.0133 X(o=-0.013,f=-0.24) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.224 USER MOD Single : B 29 GLN : amide:sc= -0.0632 X(o=-0.063,f=0) USER MOD Single : B 30 GLN : amide:sc= -0.0712 K(o=-0.071,f=-0.61) USER MOD Single : B 31 HIS : no HE2:sc= -2.04! C(o=-2!,f=-9.8!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.846 16.676 0.524 1.00 0.66 N ATOM 72 CA GLU A 7 5.463 16.019 1.770 1.00 0.63 C ATOM 73 C GLU A 7 3.947 15.884 1.866 1.00 0.59 C ATOM 74 O GLU A 7 3.435 15.000 2.554 1.00 0.56 O ATOM 75 CB GLU A 7 5.995 16.805 2.970 1.00 0.76 C ATOM 76 CG GLU A 7 6.481 15.922 4.108 1.00 0.78 C ATOM 77 CD GLU A 7 6.660 16.686 5.405 1.00 1.41 C ATOM 78 OE1 GLU A 7 6.810 17.925 5.347 1.00 2.15 O ATOM 79 OE2 GLU A 7 6.650 16.046 6.478 1.00 1.96 O ATOM 0 HA GLU A 7 5.901 15.021 1.777 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.815 17.444 2.641 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.208 17.462 3.341 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.769 15.112 4.264 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.429 15.463 3.827 1.00 0.78 H new ATOM 86 N GLN A 8 3.233 16.759 1.167 1.00 0.64 N ATOM 87 CA GLN A 8 1.778 16.728 1.167 1.00 0.64 C ATOM 88 C GLN A 8 1.276 15.667 0.196 1.00 0.58 C ATOM 89 O GLN A 8 0.327 14.935 0.488 1.00 0.60 O ATOM 90 CB GLN A 8 1.219 18.099 0.782 1.00 0.74 C ATOM 91 CG GLN A 8 -0.299 18.169 0.814 1.00 1.08 C ATOM 92 CD GLN A 8 -0.824 18.905 2.031 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.615 18.479 3.166 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.513 20.017 1.798 1.00 2.21 N ATOM 0 H GLN A 8 3.639 17.498 0.593 1.00 0.64 H new ATOM 0 HA GLN A 8 1.434 16.479 2.171 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.623 18.850 1.460 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.565 18.355 -0.219 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.655 18.666 -0.088 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.706 17.158 0.802 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.662 20.333 0.840 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -1.893 20.554 2.577 1.00 2.21 H new ATOM 103 N LYS A 9 1.929 15.585 -0.958 1.00 0.56 N ATOM 104 CA LYS A 9 1.563 14.611 -1.976 1.00 0.54 C ATOM 105 C LYS A 9 1.728 13.191 -1.447 1.00 0.47 C ATOM 106 O LYS A 9 0.942 12.302 -1.773 1.00 0.52 O ATOM 107 CB LYS A 9 2.417 14.805 -3.231 1.00 0.59 C ATOM 108 CG LYS A 9 1.752 15.672 -4.289 1.00 0.86 C ATOM 109 CD LYS A 9 2.037 15.161 -5.693 1.00 1.16 C ATOM 110 CE LYS A 9 3.002 16.072 -6.435 1.00 1.65 C ATOM 111 NZ LYS A 9 2.291 16.997 -7.361 1.00 2.42 N ATOM 0 H LYS A 9 2.716 16.183 -1.211 1.00 0.56 H new ATOM 0 HA LYS A 9 0.515 14.766 -2.234 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.368 15.256 -2.948 1.00 0.59 H new ATOM 0 HB3 LYS A 9 2.643 13.829 -3.661 1.00 0.59 H new ATOM 0 HG2 LYS A 9 0.675 15.691 -4.120 1.00 0.86 H new ATOM 0 HG3 LYS A 9 2.108 16.698 -4.196 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.455 14.156 -5.637 1.00 1.16 H new ATOM 0 HD3 LYS A 9 1.103 15.088 -6.251 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.580 16.652 -5.715 1.00 1.65 H new ATOM 0 HE3 LYS A 9 3.711 15.467 -7.000 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 2.984 17.601 -7.848 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 1.760 16.444 -8.064 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 1.633 17.592 -6.819 1.00 2.42 H new ATOM 125 N ILE A 10 2.753 12.985 -0.625 1.00 0.42 N ATOM 126 CA ILE A 10 3.008 11.670 -0.053 1.00 0.38 C ATOM 127 C ILE A 10 1.950 11.310 0.979 1.00 0.38 C ATOM 128 O ILE A 10 1.461 10.183 1.005 1.00 0.38 O ATOM 129 CB ILE A 10 4.393 11.574 0.609 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.643 12.759 1.542 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.481 11.483 -0.447 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.884 12.602 2.392 1.00 0.95 C ATOM 0 H ILE A 10 3.415 13.707 -0.343 1.00 0.42 H new ATOM 0 HA ILE A 10 2.973 10.968 -0.886 1.00 0.38 H new ATOM 0 HB ILE A 10 4.417 10.666 1.211 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.732 13.668 0.947 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.779 12.887 2.194 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.455 11.416 0.039 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.319 10.597 -1.060 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.451 12.371 -1.078 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.001 13.478 3.030 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.790 11.711 3.013 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.757 12.504 1.747 1.00 0.95 H new ATOM 144 N ASP A 11 1.589 12.274 1.823 1.00 0.41 N ATOM 145 CA ASP A 11 0.575 12.043 2.846 1.00 0.46 C ATOM 146 C ASP A 11 -0.664 11.427 2.214 1.00 0.46 C ATOM 147 O ASP A 11 -1.339 10.584 2.813 1.00 0.50 O ATOM 148 CB ASP A 11 0.212 13.354 3.546 1.00 0.54 C ATOM 149 CG ASP A 11 1.079 13.620 4.762 1.00 0.75 C ATOM 150 OD1 ASP A 11 2.169 14.207 4.598 1.00 1.32 O ATOM 151 OD2 ASP A 11 0.667 13.240 5.878 1.00 1.48 O ATOM 0 H ASP A 11 1.981 13.216 1.818 1.00 0.41 H new ATOM 0 HA ASP A 11 0.977 11.355 3.589 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.316 14.179 2.842 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.835 13.323 3.849 1.00 0.54 H new ATOM 156 N ASP A 12 -0.937 11.837 0.983 1.00 0.46 N ATOM 157 CA ASP A 12 -2.076 11.314 0.244 1.00 0.51 C ATOM 158 C ASP A 12 -1.842 9.845 -0.066 1.00 0.48 C ATOM 159 O ASP A 12 -2.717 9.001 0.138 1.00 0.52 O ATOM 160 CB ASP A 12 -2.284 12.101 -1.051 1.00 0.56 C ATOM 161 CG ASP A 12 -2.454 13.586 -0.804 1.00 0.70 C ATOM 162 OD1 ASP A 12 -2.916 13.956 0.296 1.00 1.28 O ATOM 163 OD2 ASP A 12 -2.123 14.381 -1.709 1.00 1.41 O ATOM 0 H ASP A 12 -0.386 12.529 0.476 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.974 11.418 0.853 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.432 11.941 -1.711 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -3.164 11.718 -1.568 1.00 0.56 H new ATOM 168 N ILE A 13 -0.638 9.545 -0.537 1.00 0.43 N ATOM 169 CA ILE A 13 -0.264 8.180 -0.855 1.00 0.44 C ATOM 170 C ILE A 13 -0.337 7.312 0.394 1.00 0.44 C ATOM 171 O ILE A 13 -0.894 6.221 0.367 1.00 0.47 O ATOM 172 CB ILE A 13 1.158 8.107 -1.443 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.300 9.084 -2.611 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.477 6.685 -1.890 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.647 9.018 -3.300 1.00 0.47 C ATOM 0 H ILE A 13 0.095 10.233 -0.706 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.966 7.812 -1.603 1.00 0.44 H new ATOM 0 HB ILE A 13 1.871 8.390 -0.668 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.518 8.879 -3.342 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.138 10.098 -2.246 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.485 6.651 -2.303 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.412 6.012 -1.035 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.762 6.374 -2.652 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.673 9.739 -4.117 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.434 9.253 -2.583 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.804 8.015 -3.696 1.00 0.47 H new ATOM 187 N ASP A 14 0.220 7.815 1.495 1.00 0.43 N ATOM 188 CA ASP A 14 0.208 7.088 2.763 1.00 0.47 C ATOM 189 C ASP A 14 -1.194 6.581 3.086 1.00 0.51 C ATOM 190 O ASP A 14 -1.357 5.522 3.692 1.00 0.55 O ATOM 191 CB ASP A 14 0.709 7.987 3.895 1.00 0.49 C ATOM 192 CG ASP A 14 1.539 7.227 4.911 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.091 6.165 4.553 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.638 7.694 6.066 1.00 1.26 O ATOM 0 H ASP A 14 0.685 8.722 1.534 1.00 0.43 H new ATOM 0 HA ASP A 14 0.873 6.230 2.667 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.305 8.797 3.475 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.144 8.445 4.396 1.00 0.49 H new ATOM 199 N HIS A 15 -2.201 7.341 2.670 1.00 0.51 N ATOM 200 CA HIS A 15 -3.586 6.963 2.907 1.00 0.56 C ATOM 201 C HIS A 15 -4.000 5.848 1.958 1.00 0.57 C ATOM 202 O HIS A 15 -4.872 5.037 2.276 1.00 0.62 O ATOM 203 CB HIS A 15 -4.504 8.172 2.722 1.00 0.59 C ATOM 204 CG HIS A 15 -5.833 8.020 3.392 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.303 6.814 3.870 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.798 8.931 3.667 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.497 6.990 4.408 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.819 8.265 4.298 1.00 1.11 N ATOM 0 H HIS A 15 -2.083 8.221 2.168 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.676 6.604 3.932 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -4.007 9.059 3.115 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.660 8.340 1.656 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.806 5.925 3.816 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.769 9.985 3.433 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -8.106 6.221 4.861 1.00 1.04 H new ATOM 217 N GLU A 16 -3.368 5.812 0.790 1.00 0.54 N ATOM 218 CA GLU A 16 -3.669 4.797 -0.208 1.00 0.57 C ATOM 219 C GLU A 16 -2.877 3.522 0.055 1.00 0.57 C ATOM 220 O GLU A 16 -3.360 2.418 -0.192 1.00 0.63 O ATOM 221 CB GLU A 16 -3.360 5.324 -1.610 1.00 0.56 C ATOM 222 CG GLU A 16 -3.819 6.755 -1.839 1.00 0.57 C ATOM 223 CD GLU A 16 -5.296 6.848 -2.171 1.00 1.30 C ATOM 224 OE1 GLU A 16 -6.113 6.908 -1.228 1.00 2.07 O ATOM 225 OE2 GLU A 16 -5.634 6.861 -3.373 1.00 1.99 O ATOM 0 H GLU A 16 -2.644 6.475 0.513 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.731 4.562 -0.141 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.285 5.264 -1.782 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.837 4.676 -2.345 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.613 7.346 -0.946 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.239 7.193 -2.652 1.00 0.57 H new ATOM 232 N ILE A 17 -1.660 3.684 0.561 1.00 0.54 N ATOM 233 CA ILE A 17 -0.794 2.552 0.863 1.00 0.57 C ATOM 234 C ILE A 17 -1.396 1.692 1.968 1.00 0.59 C ATOM 235 O ILE A 17 -1.229 0.472 1.987 1.00 0.62 O ATOM 236 CB ILE A 17 0.608 3.019 1.302 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.165 4.038 0.308 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.550 1.830 1.431 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.137 5.016 0.928 1.00 0.94 C ATOM 0 H ILE A 17 -1.250 4.594 0.771 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.703 1.965 -0.051 1.00 0.57 H new ATOM 0 HB ILE A 17 0.523 3.498 2.278 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.663 3.507 -0.503 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.337 4.592 -0.135 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.535 2.178 1.742 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.159 1.135 2.175 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.631 1.324 0.469 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.492 5.709 0.165 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.637 5.573 1.720 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.984 4.472 1.346 1.00 0.94 H new ATOM 251 N ALA A 18 -2.099 2.343 2.889 1.00 0.58 N ATOM 252 CA ALA A 18 -2.732 1.652 4.005 1.00 0.61 C ATOM 253 C ALA A 18 -4.049 1.013 3.581 1.00 0.62 C ATOM 254 O ALA A 18 -4.396 -0.077 4.037 1.00 0.66 O ATOM 255 CB ALA A 18 -2.958 2.617 5.159 1.00 0.65 C ATOM 0 H ALA A 18 -2.245 3.353 2.883 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.064 0.856 4.335 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.431 2.089 5.987 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.001 3.023 5.487 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.604 3.431 4.831 1.00 0.65 H new ATOM 261 N ASP A 19 -4.781 1.697 2.707 1.00 0.61 N ATOM 262 CA ASP A 19 -6.063 1.194 2.222 1.00 0.64 C ATOM 263 C ASP A 19 -5.917 -0.212 1.649 1.00 0.61 C ATOM 264 O ASP A 19 -6.747 -1.087 1.900 1.00 0.66 O ATOM 265 CB ASP A 19 -6.635 2.133 1.159 1.00 0.66 C ATOM 266 CG ASP A 19 -7.535 3.199 1.753 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.427 3.458 2.970 1.00 1.79 O ATOM 268 OD2 ASP A 19 -8.350 3.775 1.001 1.00 1.64 O ATOM 0 H ASP A 19 -4.509 2.601 2.320 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.750 1.152 3.068 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.816 2.611 0.622 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.198 1.551 0.429 1.00 0.66 H new ATOM 273 N LEU A 20 -4.853 -0.424 0.881 1.00 0.56 N ATOM 274 CA LEU A 20 -4.597 -1.725 0.275 1.00 0.54 C ATOM 275 C LEU A 20 -4.179 -2.744 1.329 1.00 0.52 C ATOM 276 O LEU A 20 -4.721 -3.848 1.390 1.00 0.50 O ATOM 277 CB LEU A 20 -3.514 -1.608 -0.799 1.00 0.58 C ATOM 278 CG LEU A 20 -3.635 -0.393 -1.720 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.717 -0.547 -2.920 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.076 -0.196 -2.173 1.00 0.62 C ATOM 0 H LEU A 20 -4.155 0.288 0.664 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.521 -2.069 -0.189 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.541 -1.576 -0.308 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.533 -2.510 -1.411 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.332 0.492 -1.160 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.814 0.325 -3.567 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.685 -0.634 -2.580 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.992 -1.443 -3.476 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.136 0.674 -2.827 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.411 -1.081 -2.714 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.713 -0.040 -1.302 1.00 0.62 H new ATOM 292 N GLN A 21 -3.207 -2.368 2.157 1.00 0.54 N ATOM 293 CA GLN A 21 -2.711 -3.250 3.207 1.00 0.55 C ATOM 294 C GLN A 21 -3.856 -3.801 4.052 1.00 0.53 C ATOM 295 O GLN A 21 -3.838 -4.962 4.457 1.00 0.53 O ATOM 296 CB GLN A 21 -1.716 -2.504 4.099 1.00 0.60 C ATOM 297 CG GLN A 21 -0.522 -3.347 4.519 1.00 0.87 C ATOM 298 CD GLN A 21 -0.932 -4.653 5.172 1.00 1.25 C ATOM 299 OE1 GLN A 21 -1.315 -4.683 6.342 1.00 1.99 O ATOM 300 NE2 GLN A 21 -0.855 -5.743 4.416 1.00 1.74 N ATOM 0 H GLN A 21 -2.748 -1.458 2.120 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.206 -4.089 2.729 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.358 -1.621 3.570 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.234 -2.153 4.992 1.00 0.60 H new ATOM 0 HG2 GLN A 21 0.094 -3.559 3.645 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.095 -2.776 5.213 1.00 0.87 H new ATOM 0 HE21 GLN A 21 -0.532 -5.673 3.451 1.00 1.74 H new ATOM 0 HE22 GLN A 21 -1.119 -6.650 4.801 1.00 1.74 H new ATOM 309 N ALA A 22 -4.850 -2.959 4.311 1.00 0.55 N ATOM 310 CA ALA A 22 -6.004 -3.361 5.105 1.00 0.57 C ATOM 311 C ALA A 22 -6.860 -4.376 4.354 1.00 0.55 C ATOM 312 O ALA A 22 -7.440 -5.279 4.955 1.00 0.65 O ATOM 313 CB ALA A 22 -6.834 -2.143 5.482 1.00 0.65 C ATOM 0 H ALA A 22 -4.880 -1.994 3.982 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.640 -3.836 6.016 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.693 -2.457 6.075 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.224 -1.453 6.065 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.181 -1.645 4.577 1.00 0.65 H new ATOM 319 N LYS A 23 -6.934 -4.217 3.038 1.00 0.53 N ATOM 320 CA LYS A 23 -7.720 -5.117 2.201 1.00 0.55 C ATOM 321 C LYS A 23 -7.096 -6.509 2.159 1.00 0.50 C ATOM 322 O LYS A 23 -7.801 -7.515 2.087 1.00 0.57 O ATOM 323 CB LYS A 23 -7.834 -4.553 0.783 1.00 0.61 C ATOM 324 CG LYS A 23 -9.229 -4.055 0.438 1.00 0.70 C ATOM 325 CD LYS A 23 -9.359 -2.558 0.668 1.00 0.79 C ATOM 326 CE LYS A 23 -9.179 -1.777 -0.624 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.116 -0.623 -0.711 1.00 1.53 N ATOM 0 H LYS A 23 -6.459 -3.473 2.527 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.716 -5.201 2.635 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -7.126 -3.733 0.669 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -7.546 -5.325 0.069 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.451 -4.285 -0.604 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.965 -4.583 1.044 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.338 -2.338 1.094 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -8.615 -2.235 1.396 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -8.152 -1.417 -0.690 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -9.340 -2.440 -1.474 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -9.961 -0.117 -1.606 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -11.096 -0.968 -0.674 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.946 0.023 0.086 1.00 1.53 H new ATOM 341 N ARG A 24 -5.769 -6.558 2.199 1.00 0.46 N ATOM 342 CA ARG A 24 -5.049 -7.826 2.161 1.00 0.50 C ATOM 343 C ARG A 24 -5.176 -8.573 3.487 1.00 0.52 C ATOM 344 O ARG A 24 -5.388 -9.785 3.508 1.00 0.60 O ATOM 345 CB ARG A 24 -3.573 -7.585 1.837 1.00 0.61 C ATOM 346 CG ARG A 24 -2.737 -8.855 1.819 1.00 1.15 C ATOM 347 CD ARG A 24 -1.756 -8.863 0.659 1.00 1.41 C ATOM 348 NE ARG A 24 -1.475 -10.217 0.187 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.794 -11.119 0.889 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.320 -10.816 2.091 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.586 -12.329 0.387 1.00 2.74 N ATOM 0 H ARG A 24 -5.170 -5.735 2.258 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.493 -8.442 1.379 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.498 -7.097 0.865 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.156 -6.896 2.572 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.191 -8.945 2.758 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.393 -9.722 1.747 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.160 -8.270 -0.161 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.826 -8.387 0.968 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.821 -10.486 -0.734 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.477 -9.887 2.482 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.201 -11.512 2.624 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.948 -12.567 -0.536 1.00 2.74 H new ATOM 0 HH22 ARG A 24 -0.064 -13.021 0.924 1.00 2.74 H new ATOM 365 N THR A 25 -5.039 -7.844 4.590 1.00 0.53 N ATOM 366 CA THR A 25 -5.130 -8.442 5.919 1.00 0.60 C ATOM 367 C THR A 25 -6.518 -9.017 6.171 1.00 0.59 C ATOM 368 O THR A 25 -6.662 -10.196 6.498 1.00 0.67 O ATOM 369 CB THR A 25 -4.805 -7.405 6.991 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.968 -6.389 6.472 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.118 -7.993 8.204 1.00 0.81 C ATOM 0 H THR A 25 -4.865 -6.839 4.591 1.00 0.53 H new ATOM 0 HA THR A 25 -4.404 -9.254 5.967 1.00 0.60 H new ATOM 0 HB THR A 25 -5.769 -7.000 7.300 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.500 -5.775 5.924 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.916 -7.202 8.926 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.764 -8.744 8.659 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.179 -8.457 7.901 1.00 0.81 H new ATOM 379 N ARG A 26 -7.541 -8.179 6.020 1.00 0.56 N ATOM 380 CA ARG A 26 -8.919 -8.610 6.233 1.00 0.61 C ATOM 381 C ARG A 26 -9.192 -9.907 5.483 1.00 0.58 C ATOM 382 O ARG A 26 -9.805 -10.833 6.017 1.00 0.65 O ATOM 383 CB ARG A 26 -9.896 -7.523 5.782 1.00 0.64 C ATOM 384 CG ARG A 26 -9.570 -6.938 4.417 1.00 0.59 C ATOM 385 CD ARG A 26 -10.532 -7.436 3.351 1.00 1.02 C ATOM 386 NE ARG A 26 -11.707 -6.576 3.229 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.807 -6.914 2.560 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.888 -8.091 1.952 1.00 2.38 N ATOM 389 NH2 ARG A 26 -13.830 -6.072 2.499 1.00 2.54 N ATOM 0 H ARG A 26 -7.441 -7.200 5.752 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.063 -8.786 7.299 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.903 -7.939 5.758 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.900 -6.721 6.520 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.613 -5.850 4.467 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -8.550 -7.204 4.140 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -10.017 -7.484 2.392 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.849 -8.450 3.594 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.683 -5.663 3.683 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.104 -8.743 1.996 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.734 -8.344 1.441 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -13.773 -5.166 2.965 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -14.673 -6.330 1.987 1.00 2.54 H new ATOM 403 N LEU A 27 -8.713 -9.970 4.248 1.00 0.51 N ATOM 404 CA LEU A 27 -8.887 -11.161 3.430 1.00 0.51 C ATOM 405 C LEU A 27 -8.183 -12.346 4.078 1.00 0.53 C ATOM 406 O LEU A 27 -8.687 -13.469 4.058 1.00 0.59 O ATOM 407 CB LEU A 27 -8.342 -10.929 2.020 1.00 0.47 C ATOM 408 CG LEU A 27 -9.353 -10.366 1.021 1.00 0.66 C ATOM 409 CD1 LEU A 27 -8.649 -9.891 -0.241 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.408 -11.409 0.683 1.00 1.35 C ATOM 0 H LEU A 27 -8.203 -9.213 3.793 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.952 -11.379 3.356 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.496 -10.245 2.082 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.960 -11.874 1.634 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.850 -9.511 1.480 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -9.385 -9.494 -0.940 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -7.932 -9.111 0.014 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.125 -10.728 -0.702 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -11.119 -10.990 -0.029 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -9.928 -12.284 0.244 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -10.935 -11.702 1.591 1.00 1.35 H new ATOM 599 N GLU B 7 -6.525 -16.508 -1.103 1.00 0.60 N ATOM 600 CA GLU B 7 -5.081 -16.301 -1.074 1.00 0.59 C ATOM 601 C GLU B 7 -4.589 -15.736 -2.402 1.00 0.57 C ATOM 602 O GLU B 7 -3.579 -15.035 -2.454 1.00 0.53 O ATOM 603 CB GLU B 7 -4.362 -17.615 -0.766 1.00 0.75 C ATOM 604 CG GLU B 7 -3.158 -17.450 0.147 1.00 0.78 C ATOM 605 CD GLU B 7 -2.802 -18.730 0.877 1.00 1.29 C ATOM 606 OE1 GLU B 7 -3.584 -19.152 1.755 1.00 1.93 O ATOM 607 OE2 GLU B 7 -1.739 -19.310 0.573 1.00 1.94 O ATOM 0 HA GLU B 7 -4.856 -15.581 -0.287 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.067 -18.305 -0.303 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.038 -18.070 -1.702 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.302 -17.122 -0.442 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.363 -16.665 0.875 1.00 0.78 H new ATOM 614 N GLN B 8 -5.313 -16.040 -3.474 1.00 0.64 N ATOM 615 CA GLN B 8 -4.953 -15.554 -4.798 1.00 0.69 C ATOM 616 C GLN B 8 -5.367 -14.096 -4.955 1.00 0.63 C ATOM 617 O GLN B 8 -4.618 -13.276 -5.488 1.00 0.67 O ATOM 618 CB GLN B 8 -5.621 -16.409 -5.876 1.00 0.82 C ATOM 619 CG GLN B 8 -5.013 -16.230 -7.259 1.00 1.18 C ATOM 620 CD GLN B 8 -4.338 -17.488 -7.768 1.00 1.54 C ATOM 621 OE1 GLN B 8 -3.575 -18.133 -7.049 1.00 2.16 O ATOM 622 NE2 GLN B 8 -4.616 -17.843 -9.018 1.00 2.22 N ATOM 0 H GLN B 8 -6.152 -16.620 -3.450 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.872 -15.626 -4.913 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.551 -17.459 -5.591 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.681 -16.161 -5.920 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -5.794 -15.933 -7.959 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.286 -15.419 -7.230 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -5.255 -17.279 -9.578 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -4.191 -18.680 -9.417 1.00 2.22 H new ATOM 631 N LYS B 9 -6.566 -13.783 -4.478 1.00 0.57 N ATOM 632 CA LYS B 9 -7.090 -12.426 -4.556 1.00 0.58 C ATOM 633 C LYS B 9 -6.198 -11.460 -3.786 1.00 0.50 C ATOM 634 O LYS B 9 -5.958 -10.335 -4.228 1.00 0.59 O ATOM 635 CB LYS B 9 -8.518 -12.376 -4.008 1.00 0.64 C ATOM 636 CG LYS B 9 -9.480 -11.602 -4.895 1.00 1.01 C ATOM 637 CD LYS B 9 -10.929 -11.902 -4.543 1.00 1.26 C ATOM 638 CE LYS B 9 -11.554 -10.770 -3.742 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.364 -9.864 -4.601 1.00 2.37 N ATOM 0 H LYS B 9 -7.194 -14.452 -4.033 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.104 -12.124 -5.603 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.888 -13.394 -3.886 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.503 -11.921 -3.018 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.293 -10.533 -4.790 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.298 -11.856 -5.939 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.501 -12.061 -5.457 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.981 -12.827 -3.969 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.185 -11.186 -2.957 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -10.768 -10.197 -3.249 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -12.773 -9.106 -4.018 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -11.757 -9.447 -5.335 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.129 -10.405 -5.051 1.00 2.37 H new ATOM 653 N ILE B 10 -5.704 -11.902 -2.634 1.00 0.41 N ATOM 654 CA ILE B 10 -4.837 -11.064 -1.817 1.00 0.38 C ATOM 655 C ILE B 10 -3.488 -10.858 -2.486 1.00 0.36 C ATOM 656 O ILE B 10 -2.963 -9.747 -2.501 1.00 0.37 O ATOM 657 CB ILE B 10 -4.605 -11.645 -0.411 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.219 -13.123 -0.480 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.840 -11.452 0.455 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.716 -13.673 0.836 1.00 1.11 C ATOM 0 H ILE B 10 -5.888 -12.828 -2.248 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.354 -10.110 -1.715 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.775 -11.105 0.044 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.085 -13.703 -0.801 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.448 -13.255 -1.239 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.658 -11.869 1.446 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -6.060 -10.388 0.543 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.688 -11.961 -0.003 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.460 -14.726 0.716 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.832 -13.118 1.148 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.493 -13.573 1.593 1.00 1.11 H new ATOM 672 N ASP B 11 -2.930 -11.929 -3.049 1.00 0.39 N ATOM 673 CA ASP B 11 -1.642 -11.844 -3.728 1.00 0.47 C ATOM 674 C ASP B 11 -1.644 -10.670 -4.696 1.00 0.48 C ATOM 675 O ASP B 11 -0.635 -9.983 -4.877 1.00 0.52 O ATOM 676 CB ASP B 11 -1.347 -13.144 -4.479 1.00 0.58 C ATOM 677 CG ASP B 11 0.119 -13.529 -4.414 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.684 -13.527 -3.300 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.700 -13.834 -5.476 1.00 1.45 O ATOM 0 H ASP B 11 -3.348 -12.859 -3.048 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.862 -11.690 -2.982 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.950 -13.948 -4.058 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.645 -13.034 -5.522 1.00 0.58 H new ATOM 684 N ASP B 12 -2.805 -10.429 -5.292 1.00 0.48 N ATOM 685 CA ASP B 12 -2.965 -9.322 -6.221 1.00 0.53 C ATOM 686 C ASP B 12 -2.834 -8.008 -5.469 1.00 0.49 C ATOM 687 O ASP B 12 -2.117 -7.099 -5.892 1.00 0.54 O ATOM 688 CB ASP B 12 -4.324 -9.399 -6.919 1.00 0.60 C ATOM 689 CG ASP B 12 -4.547 -10.732 -7.606 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.680 -11.139 -8.407 1.00 1.44 O ATOM 691 OD2 ASP B 12 -5.589 -11.369 -7.344 1.00 1.32 O ATOM 0 H ASP B 12 -3.648 -10.985 -5.148 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.187 -9.382 -6.982 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.115 -9.234 -6.187 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.398 -8.598 -7.654 1.00 0.60 H new ATOM 696 N ILE B 13 -3.518 -7.926 -4.334 1.00 0.43 N ATOM 697 CA ILE B 13 -3.468 -6.737 -3.502 1.00 0.44 C ATOM 698 C ILE B 13 -2.044 -6.484 -3.025 1.00 0.42 C ATOM 699 O ILE B 13 -1.546 -5.368 -3.108 1.00 0.45 O ATOM 700 CB ILE B 13 -4.400 -6.861 -2.278 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.809 -7.258 -2.722 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.430 -5.553 -1.498 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.795 -7.366 -1.578 1.00 0.50 C ATOM 0 H ILE B 13 -4.113 -8.671 -3.971 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.807 -5.899 -4.111 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.013 -7.641 -1.622 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.176 -6.524 -3.439 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.761 -8.215 -3.242 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.092 -5.657 -0.638 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.424 -5.311 -1.155 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.796 -4.753 -2.142 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.773 -7.651 -1.966 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.451 -8.121 -0.871 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.872 -6.404 -1.072 1.00 0.50 H new ATOM 715 N ASP B 14 -1.391 -7.536 -2.535 1.00 0.40 N ATOM 716 CA ASP B 14 -0.017 -7.432 -2.050 1.00 0.43 C ATOM 717 C ASP B 14 0.864 -6.700 -3.057 1.00 0.46 C ATOM 718 O ASP B 14 1.794 -5.986 -2.680 1.00 0.48 O ATOM 719 CB ASP B 14 0.554 -8.826 -1.776 1.00 0.44 C ATOM 720 CG ASP B 14 1.389 -8.872 -0.510 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.260 -7.949 0.321 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.171 -9.833 -0.351 1.00 1.13 O ATOM 0 H ASP B 14 -1.792 -8.471 -2.463 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.028 -6.860 -1.122 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.265 -9.541 -1.694 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.166 -9.138 -2.623 1.00 0.44 H new ATOM 727 N HIS B 15 0.560 -6.876 -4.338 1.00 0.47 N ATOM 728 CA HIS B 15 1.321 -6.226 -5.395 1.00 0.52 C ATOM 729 C HIS B 15 0.947 -4.753 -5.491 1.00 0.53 C ATOM 730 O HIS B 15 1.759 -3.919 -5.893 1.00 0.56 O ATOM 731 CB HIS B 15 1.066 -6.917 -6.734 1.00 0.56 C ATOM 732 CG HIS B 15 2.135 -6.661 -7.752 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.450 -6.420 -7.417 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.077 -6.610 -9.104 1.00 1.01 C ATOM 735 CE1 HIS B 15 4.156 -6.230 -8.518 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.346 -6.340 -9.555 1.00 1.19 N ATOM 0 H HIS B 15 -0.207 -7.462 -4.668 1.00 0.47 H new ATOM 0 HA HIS B 15 2.381 -6.304 -5.153 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.982 -7.991 -6.569 1.00 0.56 H new ATOM 0 HB3 HIS B 15 0.109 -6.580 -7.131 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.197 -6.755 -9.714 1.00 1.01 H new ATOM 0 HE1 HIS B 15 5.215 -6.021 -8.562 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.619 -6.241 -10.533 1.00 1.19 H new ATOM 745 N GLU B 16 -0.289 -4.442 -5.119 1.00 0.52 N ATOM 746 CA GLU B 16 -0.773 -3.071 -5.164 1.00 0.56 C ATOM 747 C GLU B 16 -0.377 -2.315 -3.901 1.00 0.57 C ATOM 748 O GLU B 16 -0.116 -1.114 -3.940 1.00 0.64 O ATOM 749 CB GLU B 16 -2.294 -3.049 -5.332 1.00 0.58 C ATOM 750 CG GLU B 16 -2.808 -4.058 -6.347 1.00 0.59 C ATOM 751 CD GLU B 16 -2.759 -3.531 -7.767 1.00 1.29 C ATOM 752 OE1 GLU B 16 -2.860 -2.299 -7.948 1.00 1.99 O ATOM 753 OE2 GLU B 16 -2.619 -4.350 -8.700 1.00 2.03 O ATOM 0 H GLU B 16 -0.972 -5.121 -4.783 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.314 -2.577 -6.021 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.761 -3.247 -4.367 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.603 -2.049 -5.637 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.214 -4.970 -6.281 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.834 -4.328 -6.098 1.00 0.59 H new ATOM 760 N ILE B 17 -0.332 -3.031 -2.784 1.00 0.53 N ATOM 761 CA ILE B 17 0.034 -2.440 -1.504 1.00 0.57 C ATOM 762 C ILE B 17 1.480 -1.957 -1.528 1.00 0.57 C ATOM 763 O ILE B 17 1.824 -0.953 -0.903 1.00 0.61 O ATOM 764 CB ILE B 17 -0.134 -3.451 -0.353 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.521 -4.093 -0.407 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.086 -2.770 0.990 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.570 -5.481 0.193 1.00 1.06 C ATOM 0 H ILE B 17 -0.546 -4.027 -2.740 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.633 -1.595 -1.336 1.00 0.57 H new ATOM 0 HB ILE B 17 0.615 -4.235 -0.468 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.229 -3.453 0.120 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.849 -4.143 -1.445 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.036 -3.498 1.792 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.093 -2.355 1.027 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.641 -1.968 1.115 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.584 -5.874 0.120 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.887 -6.136 -0.349 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.274 -5.435 1.241 1.00 1.06 H new ATOM 779 N ALA B 18 2.320 -2.685 -2.255 1.00 0.53 N ATOM 780 CA ALA B 18 3.734 -2.347 -2.369 1.00 0.55 C ATOM 781 C ALA B 18 3.954 -1.213 -3.363 1.00 0.55 C ATOM 782 O ALA B 18 4.817 -0.358 -3.161 1.00 0.57 O ATOM 783 CB ALA B 18 4.533 -3.575 -2.781 1.00 0.58 C ATOM 0 H ALA B 18 2.044 -3.517 -2.777 1.00 0.53 H new ATOM 0 HA ALA B 18 4.081 -2.007 -1.393 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.588 -3.312 -2.863 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.411 -4.357 -2.031 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.173 -3.937 -3.744 1.00 0.58 H new ATOM 789 N ASP B 19 3.170 -1.208 -4.437 1.00 0.55 N ATOM 790 CA ASP B 19 3.285 -0.176 -5.462 1.00 0.57 C ATOM 791 C ASP B 19 3.168 1.217 -4.850 1.00 0.55 C ATOM 792 O ASP B 19 3.950 2.114 -5.166 1.00 0.57 O ATOM 793 CB ASP B 19 2.208 -0.367 -6.531 1.00 0.61 C ATOM 794 CG ASP B 19 2.677 -1.247 -7.674 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.249 -2.323 -7.399 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.473 -0.859 -8.844 1.00 1.57 O ATOM 0 H ASP B 19 2.449 -1.906 -4.620 1.00 0.55 H new ATOM 0 HA ASP B 19 4.268 -0.268 -5.925 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.322 -0.809 -6.075 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.912 0.606 -6.923 1.00 0.61 H new ATOM 801 N LEU B 20 2.187 1.389 -3.971 1.00 0.52 N ATOM 802 CA LEU B 20 1.967 2.672 -3.314 1.00 0.52 C ATOM 803 C LEU B 20 3.117 3.005 -2.370 1.00 0.50 C ATOM 804 O LEU B 20 3.681 4.098 -2.424 1.00 0.50 O ATOM 805 CB LEU B 20 0.647 2.657 -2.544 1.00 0.57 C ATOM 806 CG LEU B 20 -0.526 2.000 -3.271 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.824 2.263 -2.526 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.623 2.501 -4.705 1.00 0.62 C ATOM 0 H LEU B 20 1.532 0.657 -3.697 1.00 0.52 H new ATOM 0 HA LEU B 20 1.920 3.441 -4.085 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.803 2.138 -1.598 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.374 3.684 -2.303 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.352 0.924 -3.298 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.650 1.789 -3.056 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.755 1.852 -1.519 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.999 3.337 -2.468 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.465 2.020 -5.202 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.771 3.581 -4.704 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.298 2.262 -5.237 1.00 0.62 H new ATOM 820 N GLN B 21 3.457 2.057 -1.501 1.00 0.51 N ATOM 821 CA GLN B 21 4.538 2.252 -0.538 1.00 0.52 C ATOM 822 C GLN B 21 5.805 2.751 -1.226 1.00 0.51 C ATOM 823 O GLN B 21 6.544 3.567 -0.673 1.00 0.51 O ATOM 824 CB GLN B 21 4.826 0.947 0.207 1.00 0.56 C ATOM 825 CG GLN B 21 5.350 1.154 1.619 1.00 0.88 C ATOM 826 CD GLN B 21 6.855 1.331 1.662 1.00 1.31 C ATOM 827 OE1 GLN B 21 7.603 0.524 1.110 1.00 1.98 O ATOM 828 NE2 GLN B 21 7.308 2.392 2.320 1.00 1.93 N ATOM 0 H GLN B 21 3.000 1.147 -1.443 1.00 0.51 H new ATOM 0 HA GLN B 21 4.218 3.009 0.178 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.912 0.354 0.251 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.554 0.368 -0.360 1.00 0.56 H new ATOM 0 HG2 GLN B 21 4.872 2.031 2.055 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.071 0.299 2.235 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.652 3.036 2.763 1.00 1.93 H new ATOM 0 HE22 GLN B 21 8.312 2.563 2.382 1.00 1.93 H new ATOM 837 N ALA B 22 6.049 2.259 -2.435 1.00 0.52 N ATOM 838 CA ALA B 22 7.225 2.657 -3.200 1.00 0.55 C ATOM 839 C ALA B 22 7.094 4.095 -3.688 1.00 0.54 C ATOM 840 O ALA B 22 8.089 4.808 -3.824 1.00 0.62 O ATOM 841 CB ALA B 22 7.434 1.715 -4.376 1.00 0.60 C ATOM 0 H ALA B 22 5.448 1.583 -2.907 1.00 0.52 H new ATOM 0 HA ALA B 22 8.094 2.598 -2.545 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.315 2.024 -4.938 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.577 0.699 -4.008 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.560 1.746 -5.026 1.00 0.60 H new ATOM 847 N LYS B 23 5.861 4.515 -3.951 1.00 0.54 N ATOM 848 CA LYS B 23 5.600 5.869 -4.426 1.00 0.55 C ATOM 849 C LYS B 23 5.882 6.895 -3.331 1.00 0.49 C ATOM 850 O LYS B 23 6.353 7.997 -3.608 1.00 0.55 O ATOM 851 CB LYS B 23 4.150 5.994 -4.900 1.00 0.59 C ATOM 852 CG LYS B 23 3.989 5.861 -6.407 1.00 0.69 C ATOM 853 CD LYS B 23 4.610 4.572 -6.925 1.00 0.76 C ATOM 854 CE LYS B 23 3.654 3.819 -7.838 1.00 0.96 C ATOM 855 NZ LYS B 23 4.267 2.575 -8.379 1.00 1.43 N ATOM 0 H LYS B 23 5.027 3.938 -3.843 1.00 0.54 H new ATOM 0 HA LYS B 23 6.267 6.069 -5.264 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.549 5.228 -4.410 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.755 6.960 -4.585 1.00 0.59 H new ATOM 0 HG2 LYS B 23 2.930 5.884 -6.664 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.455 6.714 -6.900 1.00 0.69 H new ATOM 0 HD2 LYS B 23 5.527 4.801 -7.467 1.00 0.76 H new ATOM 0 HD3 LYS B 23 4.887 3.937 -6.084 1.00 0.76 H new ATOM 0 HE2 LYS B 23 2.748 3.567 -7.287 1.00 0.96 H new ATOM 0 HE3 LYS B 23 3.356 4.465 -8.663 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 3.584 2.091 -8.996 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 5.117 2.817 -8.927 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 4.529 1.947 -7.593 1.00 1.43 H new ATOM 869 N ARG B 24 5.588 6.525 -2.089 1.00 0.45 N ATOM 870 CA ARG B 24 5.809 7.416 -0.954 1.00 0.47 C ATOM 871 C ARG B 24 7.299 7.613 -0.691 1.00 0.52 C ATOM 872 O ARG B 24 7.750 8.728 -0.429 1.00 0.60 O ATOM 873 CB ARG B 24 5.131 6.856 0.298 1.00 0.55 C ATOM 874 CG ARG B 24 3.878 7.614 0.700 1.00 1.05 C ATOM 875 CD ARG B 24 3.610 7.501 2.193 1.00 1.09 C ATOM 876 NE ARG B 24 3.563 8.809 2.843 1.00 1.29 N ATOM 877 CZ ARG B 24 3.890 9.021 4.116 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.274 8.013 4.890 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.827 10.246 4.620 1.00 2.12 N ATOM 0 H ARG B 24 5.197 5.616 -1.842 1.00 0.45 H new ATOM 0 HA ARG B 24 5.372 8.385 -1.198 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.874 5.811 0.125 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.840 6.877 1.126 1.00 0.55 H new ATOM 0 HG2 ARG B 24 3.984 8.664 0.427 1.00 1.05 H new ATOM 0 HG3 ARG B 24 3.024 7.225 0.146 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.664 6.983 2.353 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.388 6.894 2.656 1.00 1.09 H new ATOM 0 HE ARG B 24 3.261 9.609 2.287 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.320 7.067 4.510 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.523 8.184 5.864 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.528 11.024 4.032 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.077 10.410 5.595 1.00 2.12 H new ATOM 893 N THR B 25 8.055 6.523 -0.753 1.00 0.52 N ATOM 894 CA THR B 25 9.493 6.572 -0.512 1.00 0.60 C ATOM 895 C THR B 25 10.200 7.427 -1.555 1.00 0.61 C ATOM 896 O THR B 25 10.904 8.379 -1.218 1.00 0.67 O ATOM 897 CB THR B 25 10.081 5.163 -0.519 1.00 0.64 C ATOM 898 OG1 THR B 25 9.071 4.194 -0.304 1.00 0.70 O ATOM 899 CG2 THR B 25 11.149 4.955 0.531 1.00 0.75 C ATOM 0 H THR B 25 7.696 5.593 -0.968 1.00 0.52 H new ATOM 0 HA THR B 25 9.649 7.024 0.467 1.00 0.60 H new ATOM 0 HB THR B 25 10.535 5.046 -1.503 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.469 3.299 -0.314 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.524 3.933 0.471 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.968 5.653 0.360 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.725 5.128 1.520 1.00 0.75 H new ATOM 907 N ARG B 26 10.015 7.081 -2.826 1.00 0.61 N ATOM 908 CA ARG B 26 10.644 7.820 -3.916 1.00 0.68 C ATOM 909 C ARG B 26 10.404 9.317 -3.755 1.00 0.64 C ATOM 910 O ARG B 26 11.301 10.132 -3.979 1.00 0.71 O ATOM 911 CB ARG B 26 10.122 7.333 -5.271 1.00 0.72 C ATOM 912 CG ARG B 26 8.629 7.538 -5.470 1.00 0.67 C ATOM 913 CD ARG B 26 8.259 7.525 -6.944 1.00 1.10 C ATOM 914 NE ARG B 26 8.033 6.172 -7.444 1.00 1.56 N ATOM 915 CZ ARG B 26 8.034 5.849 -8.735 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.252 6.778 -9.659 1.00 2.60 N ATOM 917 NH2 ARG B 26 7.819 4.594 -9.105 1.00 2.89 N ATOM 0 H ARG B 26 9.437 6.296 -3.126 1.00 0.61 H new ATOM 0 HA ARG B 26 11.718 7.638 -3.879 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.658 7.854 -6.064 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.350 6.272 -5.376 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.080 6.754 -4.949 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.328 8.487 -5.026 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.360 8.122 -7.096 1.00 1.10 H new ATOM 0 HD3 ARG B 26 9.055 7.995 -7.521 1.00 1.10 H new ATOM 0 HE ARG B 26 7.864 5.431 -6.764 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.420 7.745 -9.381 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.252 6.525 -10.647 1.00 2.60 H new ATOM 0 HH21 ARG B 26 7.653 3.876 -8.400 1.00 2.89 H new ATOM 0 HH22 ARG B 26 7.820 4.347 -10.095 1.00 2.89 H new ATOM 931 N LEU B 27 9.194 9.671 -3.343 1.00 0.57 N ATOM 932 CA LEU B 27 8.849 11.066 -3.132 1.00 0.55 C ATOM 933 C LEU B 27 9.668 11.631 -1.981 1.00 0.56 C ATOM 934 O LEU B 27 10.128 12.770 -2.034 1.00 0.61 O ATOM 935 CB LEU B 27 7.354 11.218 -2.845 1.00 0.51 C ATOM 936 CG LEU B 27 6.504 11.648 -4.042 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.017 10.433 -4.815 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.328 12.497 -3.583 1.00 1.34 C ATOM 0 H LEU B 27 8.439 9.013 -3.150 1.00 0.57 H new ATOM 0 HA LEU B 27 9.078 11.623 -4.041 1.00 0.55 H new ATOM 0 HB2 LEU B 27 6.973 10.268 -2.471 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.226 11.949 -2.047 1.00 0.51 H new ATOM 0 HG LEU B 27 7.124 12.250 -4.706 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.414 10.759 -5.663 1.00 1.38 H new ATOM 0 HD12 LEU B 27 6.874 9.864 -5.176 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.413 9.804 -4.161 1.00 1.38 H new ATOM 0 HD21 LEU B 27 4.734 12.794 -4.448 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.708 11.919 -2.898 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.698 13.387 -3.074 1.00 1.34 H new ATOM 950 N VAL B 28 9.864 10.815 -0.946 1.00 0.57 N ATOM 951 CA VAL B 28 10.646 11.234 0.208 1.00 0.63 C ATOM 952 C VAL B 28 12.078 11.527 -0.209 1.00 0.73 C ATOM 953 O VAL B 28 12.651 12.550 0.165 1.00 0.79 O ATOM 954 CB VAL B 28 10.655 10.160 1.310 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.360 10.676 2.556 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.237 9.712 1.636 1.00 0.63 C ATOM 0 H VAL B 28 9.493 9.867 -0.886 1.00 0.57 H new ATOM 0 HA VAL B 28 10.179 12.135 0.607 1.00 0.63 H new ATOM 0 HB VAL B 28 11.207 9.295 0.941 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.356 9.902 3.323 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.389 10.937 2.310 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.841 11.559 2.929 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.266 8.953 2.417 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.656 10.567 1.982 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.772 9.295 0.742 1.00 0.63 H new ATOM 966 N GLN B 29 12.645 10.626 -1.006 1.00 0.80 N ATOM 967 CA GLN B 29 14.007 10.793 -1.499 1.00 0.92 C ATOM 968 C GLN B 29 14.157 12.168 -2.138 1.00 0.94 C ATOM 969 O GLN B 29 15.234 12.764 -2.119 1.00 1.02 O ATOM 970 CB GLN B 29 14.348 9.697 -2.512 1.00 1.05 C ATOM 971 CG GLN B 29 15.165 8.559 -1.924 1.00 1.34 C ATOM 972 CD GLN B 29 14.328 7.609 -1.092 1.00 1.63 C ATOM 973 OE1 GLN B 29 14.059 7.864 0.082 1.00 2.33 O ATOM 974 NE2 GLN B 29 13.909 6.503 -1.697 1.00 1.99 N ATOM 0 H GLN B 29 12.183 9.774 -1.323 1.00 0.80 H new ATOM 0 HA GLN B 29 14.699 10.712 -0.661 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.423 9.294 -2.924 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.900 10.139 -3.341 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.642 8.004 -2.732 1.00 1.34 H new ATOM 0 HG3 GLN B 29 15.963 8.971 -1.306 1.00 1.34 H new ATOM 0 HE21 GLN B 29 14.155 6.331 -2.672 1.00 1.99 H new ATOM 0 HE22 GLN B 29 13.341 5.826 -1.187 1.00 1.99 H new ATOM 983 N GLN B 30 13.056 12.669 -2.693 1.00 0.93 N ATOM 984 CA GLN B 30 13.045 13.979 -3.324 1.00 1.05 C ATOM 985 C GLN B 30 13.091 15.081 -2.269 1.00 1.03 C ATOM 986 O GLN B 30 13.651 16.152 -2.501 1.00 1.16 O ATOM 987 CB GLN B 30 11.798 14.140 -4.194 1.00 1.14 C ATOM 988 CG GLN B 30 12.044 14.926 -5.472 1.00 1.56 C ATOM 989 CD GLN B 30 10.910 15.880 -5.795 1.00 1.85 C ATOM 990 OE1 GLN B 30 9.763 15.653 -5.412 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.228 16.956 -6.507 1.00 2.39 N ATOM 0 H GLN B 30 12.159 12.183 -2.717 1.00 0.93 H new ATOM 0 HA GLN B 30 13.929 14.063 -3.956 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.416 13.152 -4.453 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.022 14.640 -3.614 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.972 15.490 -5.375 1.00 1.56 H new ATOM 0 HG3 GLN B 30 12.178 14.232 -6.302 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.193 17.104 -6.804 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.508 17.633 -6.757 1.00 2.39 H new ATOM 1000 N HIS B 31 12.503 14.809 -1.104 1.00 0.92 N ATOM 1001 CA HIS B 31 12.488 15.781 -0.013 1.00 1.01 C ATOM 1002 C HIS B 31 12.738 15.098 1.332 1.00 1.11 C ATOM 1003 O HIS B 31 11.870 15.091 2.206 1.00 1.33 O ATOM 1004 CB HIS B 31 11.158 16.540 0.021 1.00 1.26 C ATOM 1005 CG HIS B 31 9.978 15.673 0.330 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.531 14.691 -0.520 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.145 15.649 1.399 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.475 14.102 0.007 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.221 14.661 1.173 1.00 3.18 N ATOM 0 H HIS B 31 12.033 13.928 -0.893 1.00 0.92 H new ATOM 0 HA HIS B 31 13.292 16.495 -0.193 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.221 17.332 0.767 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.000 17.022 -0.944 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.950 14.454 -1.419 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.199 16.289 2.267 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.913 13.297 -0.442 1.00 2.71 H new