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=-0.00835 K(o=-0.0084,f=-1.2) USER MOD Single : A 9 LYS NZ :NH3+ -142:sc= -0.508 (180deg=-2.13!) USER MOD Single : A 15 HIS : no HD1:sc= -0.0584 X(o=-0.058,f=-0.44) USER MOD Single : A 21 GLN : amide:sc= -0.0195 X(o=-0.019,f=-0.16) USER MOD Single : A 23 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.104) USER MOD Single : A 25 THR OG1 : rot 80:sc= 0.225 USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0957 X(o=-0.096,f=-0.54) USER MOD Single : B 21 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 25 THR OG1 : rot 79:sc= -0.181 USER MOD Single : B 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 30 GLN : amide:sc= 0 K(o=0,f=-0.88) USER MOD Single : B 31 HIS : no HE2:sc= -4.11! C(o=-4.1!,f=-7.8!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.961 17.050 -0.363 1.00 0.66 N ATOM 72 CA GLU A 7 5.662 16.491 0.950 1.00 0.63 C ATOM 73 C GLU A 7 4.167 16.225 1.101 1.00 0.59 C ATOM 74 O GLU A 7 3.759 15.268 1.758 1.00 0.56 O ATOM 75 CB GLU A 7 6.140 17.441 2.051 1.00 0.76 C ATOM 76 CG GLU A 7 5.803 16.967 3.457 1.00 0.78 C ATOM 77 CD GLU A 7 6.163 17.988 4.518 1.00 1.41 C ATOM 78 OE1 GLU A 7 7.359 18.089 4.862 1.00 1.96 O ATOM 79 OE2 GLU A 7 5.248 18.683 5.006 1.00 2.15 O ATOM 0 HA GLU A 7 6.191 15.542 1.044 1.00 0.63 H new ATOM 0 HB2 GLU A 7 7.220 17.565 1.968 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.693 18.422 1.891 1.00 0.76 H new ATOM 0 HG2 GLU A 7 4.737 16.747 3.517 1.00 0.78 H new ATOM 0 HG3 GLU A 7 6.333 16.036 3.659 1.00 0.78 H new ATOM 86 N GLN A 8 3.356 17.074 0.482 1.00 0.64 N ATOM 87 CA GLN A 8 1.908 16.923 0.542 1.00 0.64 C ATOM 88 C GLN A 8 1.449 15.835 -0.421 1.00 0.58 C ATOM 89 O GLN A 8 0.498 15.102 -0.144 1.00 0.60 O ATOM 90 CB GLN A 8 1.220 18.246 0.206 1.00 0.74 C ATOM 91 CG GLN A 8 -0.278 18.236 0.467 1.00 1.08 C ATOM 92 CD GLN A 8 -0.967 19.487 -0.041 1.00 1.55 C ATOM 93 OE1 GLN A 8 -0.386 20.266 -0.799 1.00 2.21 O ATOM 94 NE2 GLN A 8 -2.212 19.688 0.374 1.00 2.21 N ATOM 0 H GLN A 8 3.676 17.873 -0.066 1.00 0.64 H new ATOM 0 HA GLN A 8 1.633 16.633 1.556 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.677 19.043 0.792 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.396 18.481 -0.844 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.721 17.362 -0.011 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.456 18.137 1.538 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -2.655 19.017 1.002 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -2.726 20.513 0.065 1.00 2.21 H new ATOM 103 N LYS A 9 2.139 15.734 -1.553 1.00 0.56 N ATOM 104 CA LYS A 9 1.811 14.734 -2.560 1.00 0.54 C ATOM 105 C LYS A 9 1.927 13.327 -1.984 1.00 0.47 C ATOM 106 O LYS A 9 1.114 12.454 -2.288 1.00 0.52 O ATOM 107 CB LYS A 9 2.729 14.881 -3.776 1.00 0.59 C ATOM 108 CG LYS A 9 2.011 14.695 -5.105 1.00 0.86 C ATOM 109 CD LYS A 9 2.702 13.658 -5.981 1.00 1.16 C ATOM 110 CE LYS A 9 3.307 14.291 -7.224 1.00 1.65 C ATOM 111 NZ LYS A 9 4.775 14.497 -7.084 1.00 2.42 N ATOM 0 H LYS A 9 2.928 16.333 -1.795 1.00 0.56 H new ATOM 0 HA LYS A 9 0.780 14.894 -2.874 1.00 0.54 H new ATOM 0 HB2 LYS A 9 3.190 15.869 -3.756 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.536 14.152 -3.703 1.00 0.59 H new ATOM 0 HG2 LYS A 9 0.981 14.388 -4.922 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.971 15.648 -5.633 1.00 0.86 H new ATOM 0 HD2 LYS A 9 3.484 13.160 -5.408 1.00 1.16 H new ATOM 0 HD3 LYS A 9 1.984 12.892 -6.274 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.110 13.655 -8.087 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.823 15.248 -7.416 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 5.043 15.397 -7.530 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 5.028 14.521 -6.075 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 5.281 13.716 -7.549 1.00 2.42 H new ATOM 125 N ILE A 10 2.939 13.114 -1.150 1.00 0.42 N ATOM 126 CA ILE A 10 3.147 11.808 -0.539 1.00 0.38 C ATOM 127 C ILE A 10 2.072 11.510 0.494 1.00 0.38 C ATOM 128 O ILE A 10 1.547 10.401 0.544 1.00 0.38 O ATOM 129 CB ILE A 10 4.524 11.681 0.133 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.816 12.885 1.028 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.613 11.514 -0.915 1.00 0.46 C ATOM 132 CD1 ILE A 10 6.041 12.706 1.896 1.00 0.95 C ATOM 0 H ILE A 10 3.622 13.823 -0.884 1.00 0.42 H new ATOM 0 HA ILE A 10 3.094 11.086 -1.354 1.00 0.38 H new ATOM 0 HB ILE A 10 4.510 10.793 0.765 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.948 13.769 0.404 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.952 13.072 1.666 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.581 11.426 -0.423 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.420 10.615 -1.500 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.619 12.382 -1.575 1.00 0.46 H new ATOM 0 HD11 ILE A 10 6.189 13.598 2.505 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.903 11.842 2.546 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.915 12.549 1.264 1.00 0.95 H new ATOM 144 N ASP A 11 1.738 12.504 1.316 1.00 0.41 N ATOM 145 CA ASP A 11 0.712 12.328 2.339 1.00 0.46 C ATOM 146 C ASP A 11 -0.526 11.687 1.726 1.00 0.46 C ATOM 147 O ASP A 11 -1.206 10.872 2.355 1.00 0.50 O ATOM 148 CB ASP A 11 0.350 13.673 2.972 1.00 0.54 C ATOM 149 CG ASP A 11 1.243 14.018 4.148 1.00 0.75 C ATOM 150 OD1 ASP A 11 1.305 13.213 5.102 1.00 1.48 O ATOM 151 OD2 ASP A 11 1.879 15.092 4.116 1.00 1.32 O ATOM 0 H ASP A 11 2.160 13.432 1.293 1.00 0.41 H new ATOM 0 HA ASP A 11 1.104 11.674 3.118 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.426 14.458 2.219 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.688 13.648 3.303 1.00 0.54 H new ATOM 156 N ASP A 12 -0.790 12.044 0.476 1.00 0.46 N ATOM 157 CA ASP A 12 -1.925 11.495 -0.248 1.00 0.51 C ATOM 158 C ASP A 12 -1.693 10.016 -0.508 1.00 0.48 C ATOM 159 O ASP A 12 -2.558 9.179 -0.246 1.00 0.52 O ATOM 160 CB ASP A 12 -2.131 12.237 -1.569 1.00 0.56 C ATOM 161 CG ASP A 12 -2.316 13.729 -1.370 1.00 0.70 C ATOM 162 OD1 ASP A 12 -3.128 14.117 -0.505 1.00 1.41 O ATOM 163 OD2 ASP A 12 -1.646 14.510 -2.080 1.00 1.28 O ATOM 0 H ASP A 12 -0.232 12.712 -0.056 1.00 0.46 H new ATOM 0 HA ASP A 12 -2.824 11.619 0.356 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.273 12.063 -2.218 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -3.004 11.830 -2.079 1.00 0.56 H new ATOM 168 N ILE A 13 -0.503 9.699 -1.007 1.00 0.43 N ATOM 169 CA ILE A 13 -0.138 8.320 -1.285 1.00 0.44 C ATOM 170 C ILE A 13 -0.202 7.489 -0.012 1.00 0.44 C ATOM 171 O ILE A 13 -0.779 6.408 0.001 1.00 0.47 O ATOM 172 CB ILE A 13 1.278 8.219 -1.888 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.415 9.155 -3.090 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.583 6.782 -2.290 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.775 9.095 -3.753 1.00 0.47 C ATOM 0 H ILE A 13 0.223 10.381 -1.226 1.00 0.43 H new ATOM 0 HA ILE A 13 -0.852 7.935 -2.013 1.00 0.44 H new ATOM 0 HB ILE A 13 2.000 8.525 -1.131 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.650 8.903 -3.825 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.222 10.178 -2.767 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.586 6.728 -2.714 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.525 6.138 -1.412 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.857 6.450 -3.032 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.799 9.784 -4.597 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.544 9.376 -3.033 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.963 8.081 -4.107 1.00 0.47 H new ATOM 187 N ASP A 14 0.389 8.008 1.064 1.00 0.43 N ATOM 188 CA ASP A 14 0.393 7.316 2.350 1.00 0.47 C ATOM 189 C ASP A 14 -1.007 6.833 2.716 1.00 0.51 C ATOM 190 O ASP A 14 -1.170 5.788 3.347 1.00 0.55 O ATOM 191 CB ASP A 14 0.927 8.238 3.447 1.00 0.49 C ATOM 192 CG ASP A 14 1.703 7.484 4.509 1.00 0.61 C ATOM 193 OD1 ASP A 14 1.067 6.774 5.317 1.00 1.29 O ATOM 194 OD2 ASP A 14 2.946 7.604 4.533 1.00 1.26 O ATOM 0 H ASP A 14 0.871 8.907 1.069 1.00 0.43 H new ATOM 0 HA ASP A 14 1.046 6.447 2.262 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.571 8.995 3.000 1.00 0.49 H new ATOM 0 HB3 ASP A 14 0.094 8.763 3.914 1.00 0.49 H new ATOM 199 N HIS A 15 -2.015 7.596 2.308 1.00 0.51 N ATOM 200 CA HIS A 15 -3.398 7.241 2.587 1.00 0.56 C ATOM 201 C HIS A 15 -3.847 6.104 1.681 1.00 0.57 C ATOM 202 O HIS A 15 -4.720 5.314 2.040 1.00 0.62 O ATOM 203 CB HIS A 15 -4.306 8.454 2.388 1.00 0.59 C ATOM 204 CG HIS A 15 -5.663 8.293 3.004 1.00 0.73 C ATOM 205 ND1 HIS A 15 -5.943 7.352 3.971 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.820 8.962 2.784 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.214 7.448 4.320 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.767 8.417 3.616 1.00 1.11 N ATOM 0 H HIS A 15 -1.899 8.463 1.784 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.467 6.913 3.624 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -3.824 9.333 2.816 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.420 8.641 1.320 1.00 0.59 H new ATOM 0 HD2 HIS A 15 -6.970 9.772 2.085 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -7.715 6.837 5.056 1.00 1.04 H new ATOM 0 HE2 HIS A 15 -8.741 8.714 3.679 1.00 1.11 H new ATOM 217 N GLU A 16 -3.241 6.028 0.501 1.00 0.54 N ATOM 218 CA GLU A 16 -3.575 4.991 -0.461 1.00 0.57 C ATOM 219 C GLU A 16 -2.789 3.716 -0.182 1.00 0.57 C ATOM 220 O GLU A 16 -3.293 2.610 -0.370 1.00 0.63 O ATOM 221 CB GLU A 16 -3.295 5.479 -1.883 1.00 0.56 C ATOM 222 CG GLU A 16 -3.754 6.905 -2.137 1.00 0.57 C ATOM 223 CD GLU A 16 -3.130 7.507 -3.381 1.00 1.30 C ATOM 224 OE1 GLU A 16 -3.215 6.873 -4.454 1.00 1.99 O ATOM 225 OE2 GLU A 16 -2.555 8.611 -3.282 1.00 2.07 O ATOM 0 H GLU A 16 -2.516 6.674 0.190 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.637 4.767 -0.364 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.225 5.410 -2.078 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.791 4.815 -2.591 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -4.839 6.921 -2.236 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.503 7.522 -1.274 1.00 0.57 H new ATOM 232 N ILE A 17 -1.553 3.881 0.274 1.00 0.54 N ATOM 233 CA ILE A 17 -0.691 2.748 0.586 1.00 0.57 C ATOM 234 C ILE A 17 -1.284 1.917 1.718 1.00 0.59 C ATOM 235 O ILE A 17 -1.131 0.696 1.756 1.00 0.62 O ATOM 236 CB ILE A 17 0.721 3.214 0.996 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.275 4.209 -0.025 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.654 2.021 1.138 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.275 5.183 0.558 1.00 0.94 C ATOM 0 H ILE A 17 -1.124 4.792 0.436 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.617 2.141 -0.316 1.00 0.57 H new ATOM 0 HB ILE A 17 0.652 3.715 1.962 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.749 3.657 -0.837 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.447 4.769 -0.460 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.646 2.367 1.428 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.268 1.346 1.902 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.717 1.493 0.186 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.624 5.857 -0.224 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.800 5.761 1.350 1.00 0.94 H new ATOM 0 HD13 ILE A 17 3.122 4.633 0.968 1.00 0.94 H new ATOM 251 N ALA A 18 -1.962 2.595 2.638 1.00 0.58 N ATOM 252 CA ALA A 18 -2.583 1.935 3.779 1.00 0.61 C ATOM 253 C ALA A 18 -3.915 1.301 3.393 1.00 0.62 C ATOM 254 O ALA A 18 -4.266 0.226 3.881 1.00 0.66 O ATOM 255 CB ALA A 18 -2.777 2.927 4.915 1.00 0.65 C ATOM 0 H ALA A 18 -2.095 3.606 2.615 1.00 0.58 H new ATOM 0 HA ALA A 18 -1.919 1.138 4.113 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.242 2.423 5.763 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -1.809 3.328 5.217 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.419 3.742 4.581 1.00 0.65 H new ATOM 261 N ASP A 19 -4.655 1.972 2.515 1.00 0.61 N ATOM 262 CA ASP A 19 -5.951 1.473 2.066 1.00 0.64 C ATOM 263 C ASP A 19 -5.829 0.057 1.510 1.00 0.61 C ATOM 264 O ASP A 19 -6.648 -0.812 1.809 1.00 0.66 O ATOM 265 CB ASP A 19 -6.538 2.403 1.003 1.00 0.66 C ATOM 266 CG ASP A 19 -7.483 3.432 1.593 1.00 1.09 C ATOM 267 OD1 ASP A 19 -7.002 4.346 2.296 1.00 1.64 O ATOM 268 OD2 ASP A 19 -8.704 3.325 1.351 1.00 1.79 O ATOM 0 H ASP A 19 -4.380 2.862 2.100 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.620 1.448 2.926 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.727 2.914 0.484 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.070 1.810 0.259 1.00 0.66 H new ATOM 273 N LEU A 20 -4.800 -0.167 0.699 1.00 0.56 N ATOM 274 CA LEU A 20 -4.570 -1.478 0.101 1.00 0.54 C ATOM 275 C LEU A 20 -4.143 -2.493 1.156 1.00 0.52 C ATOM 276 O LEU A 20 -4.711 -3.582 1.249 1.00 0.50 O ATOM 277 CB LEU A 20 -3.507 -1.385 -0.994 1.00 0.58 C ATOM 278 CG LEU A 20 -3.628 -0.175 -1.920 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.684 -0.317 -3.102 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.063 -0.005 -2.401 1.00 0.62 C ATOM 0 H LEU A 20 -4.113 0.541 0.441 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.508 -1.815 -0.341 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.524 -1.364 -0.523 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.552 -2.291 -1.599 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.349 0.716 -1.358 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.782 0.552 -3.752 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.658 -0.387 -2.742 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.934 -1.218 -3.661 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.126 0.862 -3.059 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.372 -0.897 -2.946 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.719 0.142 -1.543 1.00 0.62 H new ATOM 292 N GLN A 21 -3.135 -2.133 1.943 1.00 0.54 N ATOM 293 CA GLN A 21 -2.625 -3.016 2.989 1.00 0.55 C ATOM 294 C GLN A 21 -3.754 -3.528 3.878 1.00 0.53 C ATOM 295 O GLN A 21 -3.748 -4.684 4.302 1.00 0.53 O ATOM 296 CB GLN A 21 -1.583 -2.285 3.838 1.00 0.60 C ATOM 297 CG GLN A 21 -0.406 -3.159 4.240 1.00 0.87 C ATOM 298 CD GLN A 21 -0.072 -3.044 5.715 1.00 1.25 C ATOM 299 OE1 GLN A 21 -0.114 -1.957 6.291 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.265 -4.170 6.334 1.00 1.74 N ATOM 0 H GLN A 21 -2.654 -1.236 1.878 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.156 -3.873 2.505 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.212 -1.424 3.282 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.064 -1.901 4.738 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -0.632 -4.198 4.002 1.00 0.87 H new ATOM 0 HG3 GLN A 21 0.467 -2.880 3.651 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.287 -5.049 5.817 1.00 1.74 H new ATOM 0 HE22 GLN A 21 0.502 -4.155 7.326 1.00 1.74 H new ATOM 309 N ALA A 22 -4.722 -2.663 4.157 1.00 0.55 N ATOM 310 CA ALA A 22 -5.858 -3.028 4.997 1.00 0.57 C ATOM 311 C ALA A 22 -6.768 -4.026 4.291 1.00 0.55 C ATOM 312 O ALA A 22 -7.378 -4.883 4.930 1.00 0.65 O ATOM 313 CB ALA A 22 -6.640 -1.784 5.391 1.00 0.65 C ATOM 0 H ALA A 22 -4.744 -1.703 3.814 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.474 -3.505 5.898 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.485 -2.069 6.018 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -5.990 -1.106 5.944 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.006 -1.285 4.494 1.00 0.65 H new ATOM 319 N LYS A 23 -6.859 -3.909 2.971 1.00 0.53 N ATOM 320 CA LYS A 23 -7.700 -4.800 2.180 1.00 0.55 C ATOM 321 C LYS A 23 -7.101 -6.203 2.110 1.00 0.50 C ATOM 322 O LYS A 23 -7.826 -7.196 2.066 1.00 0.57 O ATOM 323 CB LYS A 23 -7.884 -4.242 0.768 1.00 0.61 C ATOM 324 CG LYS A 23 -9.019 -3.236 0.656 1.00 0.70 C ATOM 325 CD LYS A 23 -8.569 -1.954 -0.029 1.00 0.79 C ATOM 326 CE LYS A 23 -9.007 -1.916 -1.485 1.00 0.96 C ATOM 327 NZ LYS A 23 -8.542 -3.114 -2.236 1.00 1.53 N ATOM 0 H LYS A 23 -6.361 -3.206 2.426 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.672 -4.865 2.669 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.956 -3.767 0.450 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.072 -5.067 0.081 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -9.843 -3.678 0.096 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -9.398 -3.003 1.651 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -8.982 -1.094 0.499 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -7.484 -1.872 0.028 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -10.094 -1.855 -1.536 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.615 -1.016 -1.959 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -8.695 -2.967 -3.254 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -7.529 -3.265 -2.056 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -9.077 -3.949 -1.923 1.00 1.53 H new ATOM 341 N ARG A 24 -5.775 -6.278 2.098 1.00 0.46 N ATOM 342 CA ARG A 24 -5.082 -7.560 2.029 1.00 0.50 C ATOM 343 C ARG A 24 -5.174 -8.308 3.356 1.00 0.52 C ATOM 344 O ARG A 24 -5.420 -9.514 3.383 1.00 0.60 O ATOM 345 CB ARG A 24 -3.615 -7.348 1.650 1.00 0.61 C ATOM 346 CG ARG A 24 -2.810 -8.635 1.582 1.00 1.15 C ATOM 347 CD ARG A 24 -1.856 -8.637 0.398 1.00 1.41 C ATOM 348 NE ARG A 24 -1.496 -9.992 -0.012 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.698 -10.793 0.692 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.176 -10.377 1.840 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.422 -12.010 0.247 1.00 2.74 N ATOM 0 H ARG A 24 -5.158 -5.467 2.135 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.567 -8.164 1.262 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.567 -6.848 0.682 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.154 -6.679 2.377 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.245 -8.760 2.506 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.488 -9.485 1.505 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.317 -8.115 -0.440 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.953 -8.085 0.659 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.878 -10.346 -0.889 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.386 -9.441 2.186 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.435 -10.994 2.376 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.821 -12.333 -0.634 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.189 -12.624 0.786 1.00 2.74 H new ATOM 365 N THR A 25 -4.969 -7.587 4.455 1.00 0.53 N ATOM 366 CA THR A 25 -5.024 -8.187 5.784 1.00 0.60 C ATOM 367 C THR A 25 -6.400 -8.777 6.067 1.00 0.59 C ATOM 368 O THR A 25 -6.520 -9.940 6.451 1.00 0.67 O ATOM 369 CB THR A 25 -4.689 -7.148 6.850 1.00 0.66 C ATOM 370 OG1 THR A 25 -3.910 -6.099 6.305 1.00 0.77 O ATOM 371 CG2 THR A 25 -3.929 -7.722 8.026 1.00 0.81 C ATOM 0 H THR A 25 -4.764 -6.588 4.451 1.00 0.53 H new ATOM 0 HA THR A 25 -4.288 -8.990 5.814 1.00 0.60 H new ATOM 0 HB THR A 25 -5.652 -6.779 7.204 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.492 -5.475 5.823 1.00 0.77 H new ATOM 0 HG21 THR A 25 -3.723 -6.931 8.747 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.527 -8.499 8.502 1.00 0.81 H new ATOM 0 HG23 THR A 25 -2.989 -8.150 7.678 1.00 0.81 H new ATOM 379 N ARG A 26 -7.438 -7.966 5.880 1.00 0.56 N ATOM 380 CA ARG A 26 -8.807 -8.409 6.121 1.00 0.61 C ATOM 381 C ARG A 26 -9.074 -9.726 5.405 1.00 0.58 C ATOM 382 O ARG A 26 -9.628 -10.663 5.983 1.00 0.65 O ATOM 383 CB ARG A 26 -9.801 -7.343 5.658 1.00 0.64 C ATOM 384 CG ARG A 26 -9.641 -6.952 4.198 1.00 0.59 C ATOM 385 CD ARG A 26 -10.644 -5.882 3.795 1.00 1.02 C ATOM 386 NE ARG A 26 -10.959 -5.936 2.370 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.037 -5.376 1.827 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.904 -4.718 2.586 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.248 -5.473 0.521 1.00 2.54 N ATOM 0 H ARG A 26 -7.357 -7.000 5.563 1.00 0.56 H new ATOM 0 HA ARG A 26 -8.936 -8.564 7.192 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -10.815 -7.710 5.818 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -9.682 -6.454 6.278 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -8.629 -6.586 4.027 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.773 -7.832 3.568 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.559 -6.007 4.374 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -10.243 -4.899 4.041 1.00 1.02 H new ATOM 0 HE ARG A 26 -10.315 -6.432 1.755 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.746 -4.640 3.591 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.729 -4.291 2.165 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -11.584 -5.977 -0.067 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -13.074 -5.044 0.105 1.00 2.54 H new ATOM 403 N LEU A 27 -8.659 -9.797 4.147 1.00 0.51 N ATOM 404 CA LEU A 27 -8.841 -11.008 3.361 1.00 0.51 C ATOM 405 C LEU A 27 -8.088 -12.165 4.006 1.00 0.53 C ATOM 406 O LEU A 27 -8.559 -13.303 4.007 1.00 0.59 O ATOM 407 CB LEU A 27 -8.359 -10.799 1.924 1.00 0.47 C ATOM 408 CG LEU A 27 -9.469 -10.549 0.899 1.00 0.66 C ATOM 409 CD1 LEU A 27 -10.490 -11.677 0.930 1.00 1.31 C ATOM 410 CD2 LEU A 27 -10.143 -9.209 1.160 1.00 1.35 C ATOM 0 H LEU A 27 -8.197 -9.034 3.652 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.904 -11.246 3.333 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.672 -9.953 1.907 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.791 -11.677 1.616 1.00 0.47 H new ATOM 0 HG LEU A 27 -9.021 -10.521 -0.094 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -11.271 -11.481 0.195 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -9.997 -12.620 0.694 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -10.934 -11.738 1.923 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -10.929 -9.047 0.422 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -10.578 -9.209 2.160 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -9.405 -8.410 1.085 1.00 1.35 H new ATOM 599 N GLU B 7 -6.343 -16.339 -1.140 1.00 0.60 N ATOM 600 CA GLU B 7 -4.917 -16.037 -1.205 1.00 0.59 C ATOM 601 C GLU B 7 -4.548 -15.466 -2.569 1.00 0.57 C ATOM 602 O GLU B 7 -3.586 -14.708 -2.697 1.00 0.53 O ATOM 603 CB GLU B 7 -4.095 -17.296 -0.924 1.00 0.75 C ATOM 604 CG GLU B 7 -2.854 -17.039 -0.085 1.00 0.78 C ATOM 605 CD GLU B 7 -1.714 -17.980 -0.423 1.00 1.29 C ATOM 606 OE1 GLU B 7 -1.101 -17.807 -1.498 1.00 1.94 O ATOM 607 OE2 GLU B 7 -1.436 -18.889 0.386 1.00 1.93 O ATOM 0 HA GLU B 7 -4.691 -15.289 -0.445 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -4.725 -18.024 -0.412 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -3.796 -17.743 -1.872 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.527 -16.010 -0.234 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.106 -17.144 0.970 1.00 0.78 H new ATOM 614 N GLN B 8 -5.323 -15.828 -3.585 1.00 0.64 N ATOM 615 CA GLN B 8 -5.083 -15.342 -4.935 1.00 0.69 C ATOM 616 C GLN B 8 -5.538 -13.893 -5.061 1.00 0.63 C ATOM 617 O GLN B 8 -4.855 -13.061 -5.660 1.00 0.67 O ATOM 618 CB GLN B 8 -5.822 -16.214 -5.953 1.00 0.82 C ATOM 619 CG GLN B 8 -5.119 -16.307 -7.297 1.00 1.18 C ATOM 620 CD GLN B 8 -6.090 -16.450 -8.453 1.00 1.54 C ATOM 621 OE1 GLN B 8 -6.354 -15.492 -9.179 1.00 2.16 O ATOM 622 NE2 GLN B 8 -6.628 -17.651 -8.629 1.00 2.22 N ATOM 0 H GLN B 8 -6.122 -16.456 -3.498 1.00 0.64 H new ATOM 0 HA GLN B 8 -4.014 -15.395 -5.139 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.939 -17.217 -5.543 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.824 -15.813 -6.103 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -4.510 -15.416 -7.447 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.440 -17.160 -7.290 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -6.381 -18.417 -8.003 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -7.289 -17.807 -9.390 1.00 2.22 H new ATOM 631 N LYS B 9 -6.696 -13.601 -4.481 1.00 0.57 N ATOM 632 CA LYS B 9 -7.251 -12.255 -4.514 1.00 0.58 C ATOM 633 C LYS B 9 -6.322 -11.271 -3.816 1.00 0.50 C ATOM 634 O LYS B 9 -6.085 -10.167 -4.310 1.00 0.59 O ATOM 635 CB LYS B 9 -8.630 -12.231 -3.853 1.00 0.64 C ATOM 636 CG LYS B 9 -9.560 -11.172 -4.422 1.00 1.01 C ATOM 637 CD LYS B 9 -11.020 -11.541 -4.212 1.00 1.26 C ATOM 638 CE LYS B 9 -11.881 -10.306 -3.999 1.00 1.86 C ATOM 639 NZ LYS B 9 -13.215 -10.441 -4.647 1.00 2.37 N ATOM 0 H LYS B 9 -7.269 -14.281 -3.981 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.353 -11.955 -5.557 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -9.095 -13.210 -3.967 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.508 -12.059 -2.784 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.354 -10.213 -3.947 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.364 -11.049 -5.487 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.384 -12.095 -5.077 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -11.109 -12.201 -3.349 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -12.012 -10.135 -2.931 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -11.369 -9.432 -4.402 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.772 -9.579 -4.479 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -13.091 -10.579 -5.670 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -13.715 -11.260 -4.245 1.00 2.37 H new ATOM 653 N ILE B 10 -5.795 -11.675 -2.665 1.00 0.41 N ATOM 654 CA ILE B 10 -4.890 -10.817 -1.913 1.00 0.38 C ATOM 655 C ILE B 10 -3.571 -10.636 -2.645 1.00 0.36 C ATOM 656 O ILE B 10 -3.045 -9.530 -2.712 1.00 0.37 O ATOM 657 CB ILE B 10 -4.598 -11.358 -0.502 1.00 0.42 C ATOM 658 CG1 ILE B 10 -4.260 -12.848 -0.541 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.777 -11.099 0.421 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.699 -13.370 0.764 1.00 1.11 C ATOM 0 H ILE B 10 -5.977 -12.583 -2.237 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.399 -9.858 -1.818 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.729 -10.829 -0.111 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -5.159 -13.411 -0.793 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.538 -13.029 -1.337 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.554 -11.488 1.414 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.961 -10.026 0.484 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.663 -11.597 0.027 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.481 -14.434 0.667 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.782 -12.832 1.007 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.429 -13.220 1.560 1.00 1.11 H new ATOM 672 N ASP B 11 -3.042 -11.724 -3.205 1.00 0.39 N ATOM 673 CA ASP B 11 -1.784 -11.661 -3.942 1.00 0.47 C ATOM 674 C ASP B 11 -1.812 -10.488 -4.913 1.00 0.48 C ATOM 675 O ASP B 11 -0.806 -9.807 -5.128 1.00 0.52 O ATOM 676 CB ASP B 11 -1.541 -12.968 -4.701 1.00 0.58 C ATOM 677 CG ASP B 11 -0.688 -13.942 -3.914 1.00 0.84 C ATOM 678 OD1 ASP B 11 0.397 -13.538 -3.444 1.00 1.45 O ATOM 679 OD2 ASP B 11 -1.103 -15.112 -3.767 1.00 1.51 O ATOM 0 H ASP B 11 -3.463 -12.652 -3.162 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.969 -11.518 -3.232 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -2.499 -13.434 -4.934 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -1.054 -12.748 -5.651 1.00 0.58 H new ATOM 684 N ASP B 12 -2.991 -10.244 -5.471 1.00 0.48 N ATOM 685 CA ASP B 12 -3.176 -9.138 -6.397 1.00 0.53 C ATOM 686 C ASP B 12 -3.009 -7.824 -5.653 1.00 0.49 C ATOM 687 O ASP B 12 -2.287 -6.928 -6.094 1.00 0.54 O ATOM 688 CB ASP B 12 -4.560 -9.206 -7.045 1.00 0.60 C ATOM 689 CG ASP B 12 -4.544 -9.948 -8.367 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.567 -9.784 -9.128 1.00 1.32 O ATOM 691 OD2 ASP B 12 -5.508 -10.694 -8.642 1.00 1.44 O ATOM 0 H ASP B 12 -3.831 -10.797 -5.298 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.427 -9.205 -7.186 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -5.253 -9.699 -6.363 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -4.934 -8.194 -7.204 1.00 0.60 H new ATOM 696 N ILE B 13 -3.667 -7.727 -4.502 1.00 0.43 N ATOM 697 CA ILE B 13 -3.582 -6.535 -3.676 1.00 0.44 C ATOM 698 C ILE B 13 -2.141 -6.290 -3.247 1.00 0.42 C ATOM 699 O ILE B 13 -1.637 -5.177 -3.355 1.00 0.45 O ATOM 700 CB ILE B 13 -4.471 -6.650 -2.421 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.892 -7.068 -2.809 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.489 -5.329 -1.662 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.839 -7.156 -1.633 1.00 0.50 C ATOM 0 H ILE B 13 -4.264 -8.462 -4.123 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.937 -5.698 -4.277 1.00 0.44 H new ATOM 0 HB ILE B 13 -4.054 -7.417 -1.768 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.288 -6.354 -3.531 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.854 -8.037 -3.307 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.120 -5.425 -0.779 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.475 -5.071 -1.357 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.885 -4.544 -2.307 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.826 -7.457 -1.983 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.467 -7.892 -0.920 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.907 -6.183 -1.147 1.00 0.50 H new ATOM 715 N ASP B 14 -1.479 -7.342 -2.769 1.00 0.40 N ATOM 716 CA ASP B 14 -0.089 -7.245 -2.331 1.00 0.43 C ATOM 717 C ASP B 14 0.764 -6.526 -3.371 1.00 0.46 C ATOM 718 O ASP B 14 1.713 -5.821 -3.031 1.00 0.48 O ATOM 719 CB ASP B 14 0.480 -8.640 -2.066 1.00 0.44 C ATOM 720 CG ASP B 14 1.360 -8.681 -0.832 1.00 0.51 C ATOM 721 OD1 ASP B 14 1.180 -7.820 0.055 1.00 1.32 O ATOM 722 OD2 ASP B 14 2.228 -9.576 -0.751 1.00 1.13 O ATOM 0 H ASP B 14 -1.884 -8.273 -2.675 1.00 0.40 H new ATOM 0 HA ASP B 14 -0.066 -6.666 -1.408 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.341 -9.347 -1.947 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.058 -8.964 -2.932 1.00 0.44 H new ATOM 727 N HIS B 15 0.413 -6.705 -4.640 1.00 0.47 N ATOM 728 CA HIS B 15 1.141 -6.067 -5.727 1.00 0.52 C ATOM 729 C HIS B 15 0.782 -4.590 -5.811 1.00 0.53 C ATOM 730 O HIS B 15 1.589 -3.766 -6.243 1.00 0.56 O ATOM 731 CB HIS B 15 0.822 -6.757 -7.053 1.00 0.56 C ATOM 732 CG HIS B 15 1.868 -6.548 -8.104 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.023 -5.826 -7.883 1.00 0.92 N ATOM 734 CD2 HIS B 15 1.931 -6.970 -9.389 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.749 -5.812 -8.988 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.108 -6.500 -9.915 1.00 1.19 N ATOM 0 H HIS B 15 -0.370 -7.286 -4.939 1.00 0.47 H new ATOM 0 HA HIS B 15 2.209 -6.158 -5.528 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.704 -7.826 -6.877 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.134 -6.387 -7.425 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.192 -7.566 -9.904 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.703 -5.322 -9.111 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.435 -6.657 -10.868 1.00 1.19 H new ATOM 745 N GLU B 16 -0.436 -4.264 -5.394 1.00 0.52 N ATOM 746 CA GLU B 16 -0.905 -2.887 -5.422 1.00 0.56 C ATOM 747 C GLU B 16 -0.467 -2.137 -4.169 1.00 0.57 C ATOM 748 O GLU B 16 -0.190 -0.939 -4.217 1.00 0.64 O ATOM 749 CB GLU B 16 -2.430 -2.849 -5.545 1.00 0.58 C ATOM 750 CG GLU B 16 -2.983 -3.852 -6.545 1.00 0.59 C ATOM 751 CD GLU B 16 -4.470 -4.090 -6.370 1.00 1.29 C ATOM 752 OE1 GLU B 16 -5.231 -3.100 -6.352 1.00 2.03 O ATOM 753 OE2 GLU B 16 -4.874 -5.266 -6.251 1.00 1.99 O ATOM 0 H GLU B 16 -1.115 -4.935 -5.033 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.464 -2.397 -6.290 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.870 -3.043 -4.567 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.738 -1.846 -5.840 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.793 -3.494 -7.557 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -2.452 -4.798 -6.437 1.00 0.59 H new ATOM 760 N ILE B 17 -0.401 -2.854 -3.053 1.00 0.53 N ATOM 761 CA ILE B 17 0.006 -2.266 -1.785 1.00 0.57 C ATOM 762 C ILE B 17 1.456 -1.802 -1.845 1.00 0.57 C ATOM 763 O ILE B 17 1.832 -0.810 -1.222 1.00 0.61 O ATOM 764 CB ILE B 17 -0.149 -3.271 -0.626 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.541 -3.901 -0.648 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.105 -2.586 0.709 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.587 -5.291 -0.052 1.00 1.06 C ATOM 0 H ILE B 17 -0.625 -3.848 -3.002 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.645 -1.411 -1.604 1.00 0.57 H new ATOM 0 HB ILE B 17 0.590 -4.062 -0.754 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.230 -3.258 -0.101 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.895 -3.945 -1.678 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.008 -3.309 1.516 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.117 -2.182 0.724 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.611 -1.776 0.844 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.606 -5.675 -0.102 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.923 -5.949 -0.613 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.265 -5.252 0.989 1.00 1.06 H new ATOM 779 N ALA B 18 2.265 -2.535 -2.604 1.00 0.53 N ATOM 780 CA ALA B 18 3.678 -2.212 -2.755 1.00 0.55 C ATOM 781 C ALA B 18 3.882 -1.085 -3.762 1.00 0.55 C ATOM 782 O ALA B 18 4.758 -0.237 -3.589 1.00 0.57 O ATOM 783 CB ALA B 18 4.455 -3.449 -3.178 1.00 0.58 C ATOM 0 H ALA B 18 1.964 -3.359 -3.125 1.00 0.53 H new ATOM 0 HA ALA B 18 4.053 -1.870 -1.791 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.510 -3.196 -3.288 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.345 -4.225 -2.420 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.068 -3.814 -4.130 1.00 0.58 H new ATOM 789 N ASP B 19 3.068 -1.081 -4.815 1.00 0.55 N ATOM 790 CA ASP B 19 3.162 -0.055 -5.849 1.00 0.57 C ATOM 791 C ASP B 19 3.081 1.342 -5.241 1.00 0.55 C ATOM 792 O ASP B 19 3.847 2.235 -5.604 1.00 0.57 O ATOM 793 CB ASP B 19 2.048 -0.239 -6.881 1.00 0.61 C ATOM 794 CG ASP B 19 2.390 0.389 -8.218 1.00 0.93 C ATOM 795 OD1 ASP B 19 2.068 1.579 -8.414 1.00 1.58 O ATOM 796 OD2 ASP B 19 2.980 -0.310 -9.069 1.00 1.57 O ATOM 0 H ASP B 19 2.338 -1.775 -4.974 1.00 0.55 H new ATOM 0 HA ASP B 19 4.128 -0.161 -6.343 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.858 -1.303 -7.020 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.127 0.202 -6.500 1.00 0.61 H new ATOM 801 N LEU B 20 2.149 1.523 -4.311 1.00 0.52 N ATOM 802 CA LEU B 20 1.969 2.811 -3.650 1.00 0.52 C ATOM 803 C LEU B 20 3.145 3.120 -2.731 1.00 0.50 C ATOM 804 O LEU B 20 3.732 4.200 -2.799 1.00 0.50 O ATOM 805 CB LEU B 20 0.666 2.824 -2.852 1.00 0.57 C ATOM 806 CG LEU B 20 -0.537 2.185 -3.550 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.817 2.510 -2.800 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.634 2.650 -4.996 1.00 0.62 C ATOM 0 H LEU B 20 1.507 0.795 -3.998 1.00 0.52 H new ATOM 0 HA LEU B 20 1.921 3.581 -4.420 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.833 2.307 -1.907 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.418 3.858 -2.610 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.398 1.104 -3.550 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.664 2.049 -3.308 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.751 2.124 -1.783 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -1.957 3.591 -2.770 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.496 2.183 -5.471 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.748 3.734 -5.023 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.273 2.367 -5.531 1.00 0.62 H new ATOM 820 N GLN B 21 3.482 2.167 -1.867 1.00 0.51 N ATOM 821 CA GLN B 21 4.586 2.337 -0.927 1.00 0.52 C ATOM 822 C GLN B 21 5.861 2.766 -1.648 1.00 0.51 C ATOM 823 O GLN B 21 6.690 3.482 -1.087 1.00 0.51 O ATOM 824 CB GLN B 21 4.835 1.036 -0.162 1.00 0.56 C ATOM 825 CG GLN B 21 5.437 1.248 1.218 1.00 0.88 C ATOM 826 CD GLN B 21 5.324 0.019 2.098 1.00 1.31 C ATOM 827 OE1 GLN B 21 5.919 -1.020 1.814 1.00 1.98 O ATOM 828 NE2 GLN B 21 4.556 0.131 3.176 1.00 1.93 N ATOM 0 H GLN B 21 3.006 1.268 -1.798 1.00 0.51 H new ATOM 0 HA GLN B 21 4.309 3.121 -0.222 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.892 0.498 -0.060 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.502 0.402 -0.747 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.487 1.521 1.114 1.00 0.88 H new ATOM 0 HG3 GLN B 21 4.937 2.086 1.704 1.00 0.88 H new ATOM 0 HE21 GLN B 21 4.080 1.011 3.374 1.00 1.93 H new ATOM 0 HE22 GLN B 21 4.442 -0.663 3.806 1.00 1.93 H new ATOM 837 N ALA B 22 6.009 2.327 -2.893 1.00 0.52 N ATOM 838 CA ALA B 22 7.181 2.668 -3.688 1.00 0.55 C ATOM 839 C ALA B 22 7.105 4.108 -4.184 1.00 0.54 C ATOM 840 O ALA B 22 8.125 4.782 -4.323 1.00 0.62 O ATOM 841 CB ALA B 22 7.321 1.710 -4.862 1.00 0.60 C ATOM 0 H ALA B 22 5.332 1.734 -3.373 1.00 0.52 H new ATOM 0 HA ALA B 22 8.061 2.575 -3.052 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.201 1.977 -5.447 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.429 0.691 -4.489 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.434 1.774 -5.492 1.00 0.60 H new ATOM 847 N LYS B 23 5.889 4.572 -4.450 1.00 0.54 N ATOM 848 CA LYS B 23 5.677 5.932 -4.932 1.00 0.55 C ATOM 849 C LYS B 23 5.909 6.949 -3.818 1.00 0.49 C ATOM 850 O LYS B 23 6.363 8.067 -4.069 1.00 0.55 O ATOM 851 CB LYS B 23 4.261 6.084 -5.490 1.00 0.59 C ATOM 852 CG LYS B 23 4.107 5.566 -6.911 1.00 0.69 C ATOM 853 CD LYS B 23 2.818 4.780 -7.084 1.00 0.76 C ATOM 854 CE LYS B 23 1.656 5.689 -7.447 1.00 0.96 C ATOM 855 NZ LYS B 23 0.543 4.938 -8.091 1.00 1.43 N ATOM 0 H LYS B 23 5.035 4.026 -4.340 1.00 0.54 H new ATOM 0 HA LYS B 23 6.396 6.123 -5.728 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.565 5.552 -4.841 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.980 7.137 -5.464 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.119 6.404 -7.608 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.957 4.931 -7.162 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.950 4.029 -7.862 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.589 4.246 -6.161 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.288 6.184 -6.548 1.00 0.96 H new ATOM 0 HE3 LYS B 23 2.004 6.471 -8.122 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 -0.230 5.594 -8.323 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 0.887 4.487 -8.962 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 0.193 4.208 -7.438 1.00 1.43 H new ATOM 869 N ARG B 24 5.593 6.559 -2.589 1.00 0.45 N ATOM 870 CA ARG B 24 5.766 7.439 -1.439 1.00 0.47 C ATOM 871 C ARG B 24 7.246 7.640 -1.122 1.00 0.52 C ATOM 872 O ARG B 24 7.679 8.750 -0.816 1.00 0.60 O ATOM 873 CB ARG B 24 5.044 6.864 -0.219 1.00 0.55 C ATOM 874 CG ARG B 24 5.213 7.701 1.039 1.00 1.05 C ATOM 875 CD ARG B 24 3.887 7.909 1.753 1.00 1.09 C ATOM 876 NE ARG B 24 3.818 9.215 2.406 1.00 1.29 N ATOM 877 CZ ARG B 24 4.552 9.553 3.464 1.00 1.81 C ATOM 878 NH1 ARG B 24 5.412 8.689 3.988 1.00 2.28 N ATOM 879 NH2 ARG B 24 4.425 10.760 3.999 1.00 2.12 N ATOM 0 H ARG B 24 5.215 5.639 -2.363 1.00 0.45 H new ATOM 0 HA ARG B 24 5.333 8.408 -1.687 1.00 0.47 H new ATOM 0 HB2 ARG B 24 3.982 6.774 -0.445 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.416 5.857 -0.028 1.00 0.55 H new ATOM 0 HG2 ARG B 24 5.916 7.210 1.712 1.00 1.05 H new ATOM 0 HG3 ARG B 24 5.643 8.668 0.779 1.00 1.05 H new ATOM 0 HD2 ARG B 24 3.071 7.818 1.036 1.00 1.09 H new ATOM 0 HD3 ARG B 24 3.748 7.124 2.496 1.00 1.09 H new ATOM 0 HE ARG B 24 3.170 9.907 2.029 1.00 1.29 H new ATOM 0 HH11 ARG B 24 5.514 7.760 3.580 1.00 2.28 H new ATOM 0 HH12 ARG B 24 5.971 8.954 4.799 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.766 11.428 3.600 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.987 11.020 4.810 1.00 2.12 H new ATOM 893 N THR B 25 8.013 6.557 -1.190 1.00 0.52 N ATOM 894 CA THR B 25 9.443 6.611 -0.903 1.00 0.60 C ATOM 895 C THR B 25 10.186 7.445 -1.940 1.00 0.61 C ATOM 896 O THR B 25 10.864 8.414 -1.597 1.00 0.67 O ATOM 897 CB THR B 25 10.029 5.201 -0.862 1.00 0.64 C ATOM 898 OG1 THR B 25 9.014 4.239 -0.636 1.00 0.70 O ATOM 899 CG2 THR B 25 11.081 5.021 0.210 1.00 0.75 C ATOM 0 H THR B 25 7.669 5.630 -1.441 1.00 0.52 H new ATOM 0 HA THR B 25 9.567 7.084 0.071 1.00 0.60 H new ATOM 0 HB THR B 25 10.497 5.056 -1.836 1.00 0.64 H new ATOM 0 HG1 THR B 25 8.534 4.067 -1.473 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.455 3.998 0.184 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.904 5.713 0.032 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.643 5.222 1.187 1.00 0.75 H new ATOM 907 N ARG B 26 10.063 7.063 -3.209 1.00 0.61 N ATOM 908 CA ARG B 26 10.734 7.781 -4.289 1.00 0.68 C ATOM 909 C ARG B 26 10.494 9.282 -4.167 1.00 0.64 C ATOM 910 O ARG B 26 11.379 10.090 -4.454 1.00 0.71 O ATOM 911 CB ARG B 26 10.261 7.272 -5.654 1.00 0.72 C ATOM 912 CG ARG B 26 8.776 7.478 -5.908 1.00 0.67 C ATOM 913 CD ARG B 26 8.531 8.360 -7.122 1.00 1.10 C ATOM 914 NE ARG B 26 8.893 7.690 -8.369 1.00 1.56 N ATOM 915 CZ ARG B 26 8.777 8.250 -9.571 1.00 2.14 C ATOM 916 NH1 ARG B 26 8.311 9.486 -9.695 1.00 2.60 N ATOM 917 NH2 ARG B 26 9.129 7.571 -10.655 1.00 2.89 N ATOM 0 H ARG B 26 9.507 6.264 -3.514 1.00 0.61 H new ATOM 0 HA ARG B 26 11.805 7.596 -4.206 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.827 7.779 -6.436 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.489 6.209 -5.733 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.295 6.511 -6.057 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.316 7.931 -5.030 1.00 0.67 H new ATOM 0 HD2 ARG B 26 7.480 8.645 -7.156 1.00 1.10 H new ATOM 0 HD3 ARG B 26 9.108 9.280 -7.024 1.00 1.10 H new ATOM 0 HE ARG B 26 9.256 6.738 -8.315 1.00 1.56 H new ATOM 0 HH11 ARG B 26 8.039 10.014 -8.866 1.00 2.60 H new ATOM 0 HH12 ARG B 26 8.225 9.908 -10.619 1.00 2.60 H new ATOM 0 HH21 ARG B 26 9.488 6.620 -10.567 1.00 2.89 H new ATOM 0 HH22 ARG B 26 9.040 8.000 -11.576 1.00 2.89 H new ATOM 931 N LEU B 27 9.299 9.649 -3.716 1.00 0.57 N ATOM 932 CA LEU B 27 8.960 11.051 -3.536 1.00 0.55 C ATOM 933 C LEU B 27 9.747 11.626 -2.366 1.00 0.56 C ATOM 934 O LEU B 27 10.224 12.759 -2.422 1.00 0.61 O ATOM 935 CB LEU B 27 7.459 11.218 -3.294 1.00 0.51 C ATOM 936 CG LEU B 27 6.633 11.527 -4.544 1.00 0.60 C ATOM 937 CD1 LEU B 27 7.121 12.807 -5.204 1.00 1.38 C ATOM 938 CD2 LEU B 27 6.694 10.363 -5.523 1.00 1.34 C ATOM 0 H LEU B 27 8.554 8.997 -3.470 1.00 0.57 H new ATOM 0 HA LEU B 27 9.222 11.592 -4.445 1.00 0.55 H new ATOM 0 HB2 LEU B 27 7.076 10.304 -2.840 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.310 12.020 -2.571 1.00 0.51 H new ATOM 0 HG LEU B 27 5.595 11.671 -4.244 1.00 0.60 H new ATOM 0 HD11 LEU B 27 6.521 13.010 -6.091 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.026 13.637 -4.504 1.00 1.38 H new ATOM 0 HD13 LEU B 27 8.166 12.693 -5.491 1.00 1.38 H new ATOM 0 HD21 LEU B 27 6.101 10.599 -6.407 1.00 1.34 H new ATOM 0 HD22 LEU B 27 7.729 10.188 -5.817 1.00 1.34 H new ATOM 0 HD23 LEU B 27 6.296 9.467 -5.048 1.00 1.34 H new ATOM 950 N VAL B 28 9.895 10.827 -1.313 1.00 0.57 N ATOM 951 CA VAL B 28 10.642 11.252 -0.138 1.00 0.63 C ATOM 952 C VAL B 28 12.094 11.508 -0.504 1.00 0.73 C ATOM 953 O VAL B 28 12.673 12.527 -0.126 1.00 0.79 O ATOM 954 CB VAL B 28 10.585 10.200 0.983 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.240 10.732 2.249 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.147 9.776 1.250 1.00 0.63 C ATOM 0 H VAL B 28 9.508 9.885 -1.251 1.00 0.57 H new ATOM 0 HA VAL B 28 10.181 12.170 0.225 1.00 0.63 H new ATOM 0 HB VAL B 28 11.141 9.320 0.658 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.190 9.974 3.031 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.283 10.974 2.045 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.717 11.629 2.580 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.129 9.032 2.046 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.562 10.645 1.552 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.720 9.348 0.343 1.00 0.63 H new ATOM 966 N GLN B 29 12.674 10.581 -1.261 1.00 0.80 N ATOM 967 CA GLN B 29 14.057 10.710 -1.699 1.00 0.92 C ATOM 968 C GLN B 29 14.258 12.060 -2.376 1.00 0.94 C ATOM 969 O GLN B 29 15.321 12.670 -2.273 1.00 1.02 O ATOM 970 CB GLN B 29 14.423 9.577 -2.661 1.00 1.05 C ATOM 971 CG GLN B 29 15.810 9.004 -2.425 1.00 1.34 C ATOM 972 CD GLN B 29 15.924 7.555 -2.859 1.00 1.63 C ATOM 973 OE1 GLN B 29 16.312 7.263 -3.990 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.585 6.639 -1.959 1.00 1.99 N ATOM 0 H GLN B 29 12.207 9.733 -1.583 1.00 0.80 H new ATOM 0 HA GLN B 29 14.709 10.645 -0.828 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.688 8.778 -2.565 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.361 9.946 -3.685 1.00 1.05 H new ATOM 0 HG2 GLN B 29 16.543 9.601 -2.968 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.056 9.083 -1.366 1.00 1.34 H new ATOM 0 HE21 GLN B 29 15.269 6.927 -1.033 1.00 1.99 H new ATOM 0 HE22 GLN B 29 15.641 5.648 -2.194 1.00 1.99 H new ATOM 983 N GLN B 30 13.212 12.524 -3.054 1.00 0.93 N ATOM 984 CA GLN B 30 13.253 13.809 -3.734 1.00 1.05 C ATOM 985 C GLN B 30 13.294 14.944 -2.717 1.00 1.03 C ATOM 986 O GLN B 30 13.868 16.002 -2.976 1.00 1.16 O ATOM 987 CB GLN B 30 12.036 13.968 -4.647 1.00 1.14 C ATOM 988 CG GLN B 30 12.237 14.985 -5.758 1.00 1.56 C ATOM 989 CD GLN B 30 11.000 15.164 -6.615 1.00 1.85 C ATOM 990 OE1 GLN B 30 9.945 14.597 -6.330 1.00 2.32 O ATOM 991 NE2 GLN B 30 11.123 15.956 -7.674 1.00 2.39 N ATOM 0 H GLN B 30 12.326 12.027 -3.145 1.00 0.93 H new ATOM 0 HA GLN B 30 14.156 13.849 -4.343 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.796 13.001 -5.090 1.00 1.14 H new ATOM 0 HB3 GLN B 30 11.177 14.265 -4.045 1.00 1.14 H new ATOM 0 HG2 GLN B 30 12.514 15.945 -5.321 1.00 1.56 H new ATOM 0 HG3 GLN B 30 13.069 14.670 -6.388 1.00 1.56 H new ATOM 0 HE21 GLN B 30 12.016 16.406 -7.873 1.00 2.39 H new ATOM 0 HE22 GLN B 30 10.324 16.114 -8.288 1.00 2.39 H new ATOM 1000 N HIS B 31 12.688 14.716 -1.552 1.00 0.92 N ATOM 1001 CA HIS B 31 12.667 15.723 -0.495 1.00 1.01 C ATOM 1002 C HIS B 31 12.827 15.078 0.880 1.00 1.11 C ATOM 1003 O HIS B 31 11.873 14.992 1.653 1.00 1.33 O ATOM 1004 CB HIS B 31 11.372 16.538 -0.547 1.00 1.26 C ATOM 1005 CG HIS B 31 10.137 15.734 -0.292 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.567 14.914 -1.240 1.00 1.98 N ATOM 1007 CD2 HIS B 31 9.354 15.633 0.808 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.487 14.347 -0.737 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.335 14.764 0.506 1.00 3.18 N ATOM 0 H HIS B 31 12.208 13.847 -1.318 1.00 0.92 H new ATOM 0 HA HIS B 31 13.509 16.395 -0.660 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.430 17.340 0.189 1.00 1.26 H new ATOM 0 HB3 HIS B 31 11.291 17.010 -1.526 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.924 14.768 -2.184 1.00 1.98 H new ATOM 0 HD2 HIS B 31 9.503 16.142 1.749 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.837 13.658 -1.255 1.00 2.71 H new