USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 385 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 8 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 HIS : no HE2:sc= 0.182 K(o=0.18,f=-1.4) USER MOD Single : A 21 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 THR OG1 : rot 76:sc= -0.202 USER MOD Single : B 8 GLN : amide:sc= 0 X(o=0,f=-0.091) USER MOD Single : B 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 15 HIS : no HD1:sc= -0.0992 X(o=-0.099,f=-0.59) USER MOD Single : B 21 GLN : amide:sc= 0 K(o=0,f=-0.68) USER MOD Single : B 23 LYS NZ :NH3+ -138:sc= 0 (180deg=-0.495) USER MOD Single : B 25 THR OG1 : rot 180:sc= -0.0496 USER MOD Single : B 29 GLN : amide:sc= -0.195 X(o=-0.2,f=-0.2) USER MOD Single : B 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 31 HIS : no HE2:sc= -3.02 K(o=-3,f=-12!) USER MOD ----------------------------------------------------------------- ATOM 71 N GLU A 7 5.745 16.669 0.721 1.00 0.66 N ATOM 72 CA GLU A 7 5.325 16.157 2.021 1.00 0.63 C ATOM 73 C GLU A 7 3.808 16.027 2.083 1.00 0.59 C ATOM 74 O GLU A 7 3.274 15.159 2.773 1.00 0.56 O ATOM 75 CB GLU A 7 5.817 17.078 3.138 1.00 0.76 C ATOM 76 CG GLU A 7 6.236 16.336 4.397 1.00 0.78 C ATOM 77 CD GLU A 7 5.837 17.066 5.665 1.00 1.41 C ATOM 78 OE1 GLU A 7 4.645 17.005 6.034 1.00 2.15 O ATOM 79 OE2 GLU A 7 6.715 17.699 6.287 1.00 1.96 O ATOM 0 HA GLU A 7 5.764 15.169 2.157 1.00 0.63 H new ATOM 0 HB2 GLU A 7 6.662 17.661 2.771 1.00 0.76 H new ATOM 0 HB3 GLU A 7 5.027 17.785 3.389 1.00 0.76 H new ATOM 0 HG2 GLU A 7 5.785 15.344 4.396 1.00 0.78 H new ATOM 0 HG3 GLU A 7 7.317 16.195 4.388 1.00 0.78 H new ATOM 86 N GLN A 8 3.119 16.893 1.348 1.00 0.64 N ATOM 87 CA GLN A 8 1.665 16.870 1.309 1.00 0.64 C ATOM 88 C GLN A 8 1.184 15.770 0.371 1.00 0.58 C ATOM 89 O GLN A 8 0.234 15.046 0.674 1.00 0.60 O ATOM 90 CB GLN A 8 1.126 18.225 0.848 1.00 0.74 C ATOM 91 CG GLN A 8 -0.291 18.510 1.322 1.00 1.08 C ATOM 92 CD GLN A 8 -1.242 18.802 0.178 1.00 1.55 C ATOM 93 OE1 GLN A 8 -1.595 17.910 -0.593 1.00 2.21 O ATOM 94 NE2 GLN A 8 -1.664 20.056 0.064 1.00 2.21 N ATOM 0 H GLN A 8 3.546 17.619 0.772 1.00 0.64 H new ATOM 0 HA GLN A 8 1.291 16.667 2.313 1.00 0.64 H new ATOM 0 HB2 GLN A 8 1.787 19.012 1.211 1.00 0.74 H new ATOM 0 HB3 GLN A 8 1.151 18.265 -0.241 1.00 0.74 H new ATOM 0 HG2 GLN A 8 -0.660 17.654 1.887 1.00 1.08 H new ATOM 0 HG3 GLN A 8 -0.278 19.360 2.004 1.00 1.08 H new ATOM 0 HE21 GLN A 8 -1.345 20.764 0.726 1.00 2.21 H new ATOM 0 HE22 GLN A 8 -2.307 20.312 -0.686 1.00 2.21 H new ATOM 103 N LYS A 9 1.856 15.651 -0.766 1.00 0.56 N ATOM 104 CA LYS A 9 1.514 14.641 -1.756 1.00 0.54 C ATOM 105 C LYS A 9 1.677 13.241 -1.177 1.00 0.47 C ATOM 106 O LYS A 9 0.910 12.333 -1.501 1.00 0.52 O ATOM 107 CB LYS A 9 2.389 14.798 -3.001 1.00 0.59 C ATOM 108 CG LYS A 9 1.645 14.553 -4.303 1.00 0.86 C ATOM 109 CD LYS A 9 2.600 14.206 -5.433 1.00 1.16 C ATOM 110 CE LYS A 9 2.656 12.707 -5.677 1.00 1.65 C ATOM 111 NZ LYS A 9 1.777 12.294 -6.805 1.00 2.42 N ATOM 0 H LYS A 9 2.644 16.244 -1.026 1.00 0.56 H new ATOM 0 HA LYS A 9 0.470 14.780 -2.038 1.00 0.54 H new ATOM 0 HB2 LYS A 9 2.808 15.804 -3.016 1.00 0.59 H new ATOM 0 HB3 LYS A 9 3.227 14.104 -2.935 1.00 0.59 H new ATOM 0 HG2 LYS A 9 0.930 13.742 -4.168 1.00 0.86 H new ATOM 0 HG3 LYS A 9 1.072 15.442 -4.569 1.00 0.86 H new ATOM 0 HD2 LYS A 9 2.285 14.712 -6.345 1.00 1.16 H new ATOM 0 HD3 LYS A 9 3.598 14.574 -5.193 1.00 1.16 H new ATOM 0 HE2 LYS A 9 3.683 12.412 -5.891 1.00 1.65 H new ATOM 0 HE3 LYS A 9 2.355 12.180 -4.771 1.00 1.65 H new ATOM 0 HZ1 LYS A 9 1.844 11.265 -6.939 1.00 2.42 H new ATOM 0 HZ2 LYS A 9 0.793 12.552 -6.590 1.00 2.42 H new ATOM 0 HZ3 LYS A 9 2.079 12.776 -7.675 1.00 2.42 H new ATOM 125 N ILE A 10 2.676 13.069 -0.316 1.00 0.42 N ATOM 126 CA ILE A 10 2.925 11.772 0.301 1.00 0.38 C ATOM 127 C ILE A 10 1.852 11.435 1.325 1.00 0.38 C ATOM 128 O ILE A 10 1.359 10.310 1.364 1.00 0.38 O ATOM 129 CB ILE A 10 4.299 11.699 0.987 1.00 0.40 C ATOM 130 CG1 ILE A 10 4.522 12.892 1.918 1.00 0.44 C ATOM 131 CG2 ILE A 10 5.407 11.614 -0.050 1.00 0.46 C ATOM 132 CD1 ILE A 10 5.769 12.767 2.766 1.00 0.95 C ATOM 0 H ILE A 10 3.321 13.806 -0.032 1.00 0.42 H new ATOM 0 HA ILE A 10 2.905 11.047 -0.512 1.00 0.38 H new ATOM 0 HB ILE A 10 4.321 10.795 1.596 1.00 0.40 H new ATOM 0 HG12 ILE A 10 4.587 13.802 1.321 1.00 0.44 H new ATOM 0 HG13 ILE A 10 3.656 13.000 2.572 1.00 0.44 H new ATOM 0 HG21 ILE A 10 6.373 11.563 0.453 1.00 0.46 H new ATOM 0 HG22 ILE A 10 5.267 10.721 -0.659 1.00 0.46 H new ATOM 0 HG23 ILE A 10 5.376 12.497 -0.688 1.00 0.46 H new ATOM 0 HD11 ILE A 10 5.866 13.647 3.402 1.00 0.95 H new ATOM 0 HD12 ILE A 10 5.698 11.875 3.388 1.00 0.95 H new ATOM 0 HD13 ILE A 10 6.643 12.689 2.119 1.00 0.95 H new ATOM 144 N ASP A 11 1.483 12.412 2.150 1.00 0.41 N ATOM 145 CA ASP A 11 0.455 12.199 3.164 1.00 0.46 C ATOM 146 C ASP A 11 -0.773 11.565 2.527 1.00 0.46 C ATOM 147 O ASP A 11 -1.450 10.727 3.130 1.00 0.50 O ATOM 148 CB ASP A 11 0.079 13.522 3.832 1.00 0.54 C ATOM 149 CG ASP A 11 -0.359 13.339 5.272 1.00 0.75 C ATOM 150 OD1 ASP A 11 -1.240 12.488 5.520 1.00 1.32 O ATOM 151 OD2 ASP A 11 0.179 14.045 6.150 1.00 1.48 O ATOM 0 H ASP A 11 1.878 13.352 2.137 1.00 0.41 H new ATOM 0 HA ASP A 11 0.848 11.528 3.928 1.00 0.46 H new ATOM 0 HB2 ASP A 11 0.933 14.198 3.798 1.00 0.54 H new ATOM 0 HB3 ASP A 11 -0.725 13.995 3.268 1.00 0.54 H new ATOM 156 N ASP A 12 -1.034 11.956 1.287 1.00 0.46 N ATOM 157 CA ASP A 12 -2.162 11.416 0.543 1.00 0.51 C ATOM 158 C ASP A 12 -1.924 9.942 0.260 1.00 0.48 C ATOM 159 O ASP A 12 -2.801 9.102 0.469 1.00 0.52 O ATOM 160 CB ASP A 12 -2.356 12.181 -0.768 1.00 0.56 C ATOM 161 CG ASP A 12 -3.348 13.320 -0.631 1.00 0.70 C ATOM 162 OD1 ASP A 12 -2.953 14.395 -0.136 1.00 1.28 O ATOM 163 OD2 ASP A 12 -4.521 13.135 -1.020 1.00 1.41 O ATOM 0 H ASP A 12 -0.481 12.644 0.776 1.00 0.46 H new ATOM 0 HA ASP A 12 -3.067 11.527 1.141 1.00 0.51 H new ATOM 0 HB2 ASP A 12 -1.396 12.577 -1.100 1.00 0.56 H new ATOM 0 HB3 ASP A 12 -2.701 11.493 -1.540 1.00 0.56 H new ATOM 168 N ILE A 13 -0.717 9.635 -0.198 1.00 0.43 N ATOM 169 CA ILE A 13 -0.342 8.264 -0.492 1.00 0.44 C ATOM 170 C ILE A 13 -0.418 7.413 0.769 1.00 0.44 C ATOM 171 O ILE A 13 -0.988 6.328 0.758 1.00 0.47 O ATOM 172 CB ILE A 13 1.082 8.178 -1.075 1.00 0.42 C ATOM 173 CG1 ILE A 13 1.233 9.145 -2.252 1.00 0.44 C ATOM 174 CG2 ILE A 13 1.396 6.752 -1.506 1.00 0.48 C ATOM 175 CD1 ILE A 13 2.587 9.074 -2.924 1.00 0.47 C ATOM 0 H ILE A 13 0.018 10.320 -0.373 1.00 0.43 H new ATOM 0 HA ILE A 13 -1.044 7.888 -1.236 1.00 0.44 H new ATOM 0 HB ILE A 13 1.794 8.464 -0.301 1.00 0.42 H new ATOM 0 HG12 ILE A 13 0.459 8.931 -2.989 1.00 0.44 H new ATOM 0 HG13 ILE A 13 1.064 10.163 -1.899 1.00 0.44 H new ATOM 0 HG21 ILE A 13 2.405 6.710 -1.915 1.00 0.48 H new ATOM 0 HG22 ILE A 13 1.325 6.088 -0.645 1.00 0.48 H new ATOM 0 HG23 ILE A 13 0.682 6.436 -2.267 1.00 0.48 H new ATOM 0 HD11 ILE A 13 2.622 9.786 -3.748 1.00 0.47 H new ATOM 0 HD12 ILE A 13 3.365 9.318 -2.201 1.00 0.47 H new ATOM 0 HD13 ILE A 13 2.751 8.067 -3.307 1.00 0.47 H new ATOM 187 N ASP A 14 0.151 7.922 1.860 1.00 0.43 N ATOM 188 CA ASP A 14 0.142 7.210 3.136 1.00 0.47 C ATOM 189 C ASP A 14 -1.256 6.702 3.469 1.00 0.51 C ATOM 190 O ASP A 14 -1.414 5.651 4.089 1.00 0.55 O ATOM 191 CB ASP A 14 0.644 8.124 4.257 1.00 0.49 C ATOM 192 CG ASP A 14 1.467 7.375 5.287 1.00 0.61 C ATOM 193 OD1 ASP A 14 2.224 6.464 4.894 1.00 1.29 O ATOM 194 OD2 ASP A 14 1.353 7.701 6.487 1.00 1.26 O ATOM 0 H ASP A 14 0.624 8.825 1.886 1.00 0.43 H new ATOM 0 HA ASP A 14 0.808 6.352 3.048 1.00 0.47 H new ATOM 0 HB2 ASP A 14 1.246 8.925 3.827 1.00 0.49 H new ATOM 0 HB3 ASP A 14 -0.208 8.594 4.748 1.00 0.49 H new ATOM 199 N HIS A 15 -2.267 7.452 3.046 1.00 0.51 N ATOM 200 CA HIS A 15 -3.649 7.070 3.293 1.00 0.56 C ATOM 201 C HIS A 15 -4.065 5.946 2.353 1.00 0.57 C ATOM 202 O HIS A 15 -4.922 5.126 2.684 1.00 0.62 O ATOM 203 CB HIS A 15 -4.573 8.273 3.107 1.00 0.59 C ATOM 204 CG HIS A 15 -5.879 8.142 3.828 1.00 0.73 C ATOM 205 ND1 HIS A 15 -6.325 6.955 4.368 1.00 0.87 N ATOM 206 CD2 HIS A 15 -6.837 9.059 4.099 1.00 0.98 C ATOM 207 CE1 HIS A 15 -7.501 7.146 4.938 1.00 1.04 C ATOM 208 NE2 HIS A 15 -7.834 8.415 4.789 1.00 1.11 N ATOM 0 H HIS A 15 -2.155 8.326 2.532 1.00 0.51 H new ATOM 0 HA HIS A 15 -3.731 6.717 4.321 1.00 0.56 H new ATOM 0 HB2 HIS A 15 -4.063 9.170 3.457 1.00 0.59 H new ATOM 0 HB3 HIS A 15 -4.767 8.411 2.043 1.00 0.59 H new ATOM 0 HD1 HIS A 15 -5.825 6.067 4.333 1.00 0.87 H new ATOM 0 HD2 HIS A 15 -6.820 10.103 3.824 1.00 0.98 H new ATOM 0 HE1 HIS A 15 -8.090 6.393 5.440 1.00 1.04 H new ATOM 217 N GLU A 16 -3.449 5.916 1.176 1.00 0.54 N ATOM 218 CA GLU A 16 -3.755 4.896 0.183 1.00 0.57 C ATOM 219 C GLU A 16 -2.955 3.624 0.444 1.00 0.57 C ATOM 220 O GLU A 16 -3.434 2.518 0.202 1.00 0.63 O ATOM 221 CB GLU A 16 -3.459 5.419 -1.224 1.00 0.56 C ATOM 222 CG GLU A 16 -3.925 6.849 -1.451 1.00 0.57 C ATOM 223 CD GLU A 16 -5.398 6.932 -1.804 1.00 1.30 C ATOM 224 OE1 GLU A 16 -6.211 6.277 -1.117 1.00 2.07 O ATOM 225 OE2 GLU A 16 -5.739 7.653 -2.765 1.00 1.99 O ATOM 0 H GLU A 16 -2.736 6.586 0.888 1.00 0.54 H new ATOM 0 HA GLU A 16 -4.816 4.658 0.259 1.00 0.57 H new ATOM 0 HB2 GLU A 16 -2.386 5.362 -1.406 1.00 0.56 H new ATOM 0 HB3 GLU A 16 -3.941 4.768 -1.954 1.00 0.56 H new ATOM 0 HG2 GLU A 16 -3.737 7.436 -0.552 1.00 0.57 H new ATOM 0 HG3 GLU A 16 -3.337 7.296 -2.253 1.00 0.57 H new ATOM 232 N ILE A 17 -1.736 3.793 0.942 1.00 0.54 N ATOM 233 CA ILE A 17 -0.862 2.665 1.241 1.00 0.57 C ATOM 234 C ILE A 17 -1.458 1.801 2.346 1.00 0.59 C ATOM 235 O ILE A 17 -1.313 0.578 2.346 1.00 0.62 O ATOM 236 CB ILE A 17 0.537 3.142 1.680 1.00 0.59 C ATOM 237 CG1 ILE A 17 1.086 4.166 0.688 1.00 0.57 C ATOM 238 CG2 ILE A 17 1.487 1.960 1.805 1.00 0.66 C ATOM 239 CD1 ILE A 17 2.062 5.143 1.306 1.00 0.94 C ATOM 0 H ILE A 17 -1.329 4.705 1.148 1.00 0.54 H new ATOM 0 HA ILE A 17 -0.767 2.079 0.327 1.00 0.57 H new ATOM 0 HB ILE A 17 0.449 3.619 2.656 1.00 0.59 H new ATOM 0 HG12 ILE A 17 1.579 3.640 -0.129 1.00 0.57 H new ATOM 0 HG13 ILE A 17 0.255 4.721 0.254 1.00 0.57 H new ATOM 0 HG21 ILE A 17 2.470 2.314 2.116 1.00 0.66 H new ATOM 0 HG22 ILE A 17 1.102 1.261 2.547 1.00 0.66 H new ATOM 0 HG23 ILE A 17 1.571 1.457 0.842 1.00 0.66 H new ATOM 0 HD11 ILE A 17 2.411 5.840 0.544 1.00 0.94 H new ATOM 0 HD12 ILE A 17 1.567 5.696 2.104 1.00 0.94 H new ATOM 0 HD13 ILE A 17 2.912 4.598 1.715 1.00 0.94 H new ATOM 251 N ALA A 18 -2.130 2.454 3.288 1.00 0.58 N ATOM 252 CA ALA A 18 -2.753 1.762 4.409 1.00 0.61 C ATOM 253 C ALA A 18 -4.068 1.113 3.995 1.00 0.62 C ATOM 254 O ALA A 18 -4.414 0.031 4.471 1.00 0.66 O ATOM 255 CB ALA A 18 -2.978 2.729 5.562 1.00 0.65 C ATOM 0 H ALA A 18 -2.257 3.466 3.297 1.00 0.58 H new ATOM 0 HA ALA A 18 -2.079 0.971 4.736 1.00 0.61 H new ATOM 0 HB1 ALA A 18 -3.444 2.201 6.394 1.00 0.65 H new ATOM 0 HB2 ALA A 18 -2.021 3.141 5.884 1.00 0.65 H new ATOM 0 HB3 ALA A 18 -3.630 3.539 5.235 1.00 0.65 H new ATOM 261 N ASP A 19 -4.800 1.778 3.106 1.00 0.61 N ATOM 262 CA ASP A 19 -6.078 1.261 2.630 1.00 0.64 C ATOM 263 C ASP A 19 -5.916 -0.142 2.055 1.00 0.61 C ATOM 264 O ASP A 19 -6.678 -1.052 2.384 1.00 0.66 O ATOM 265 CB ASP A 19 -6.667 2.195 1.570 1.00 0.66 C ATOM 266 CG ASP A 19 -7.593 3.237 2.168 1.00 1.09 C ATOM 267 OD1 ASP A 19 -8.617 2.847 2.766 1.00 1.64 O ATOM 268 OD2 ASP A 19 -7.293 4.442 2.036 1.00 1.79 O ATOM 0 H ASP A 19 -4.530 2.675 2.701 1.00 0.61 H new ATOM 0 HA ASP A 19 -6.760 1.210 3.478 1.00 0.64 H new ATOM 0 HB2 ASP A 19 -5.857 2.695 1.039 1.00 0.66 H new ATOM 0 HB3 ASP A 19 -7.214 1.606 0.834 1.00 0.66 H new ATOM 273 N LEU A 20 -4.914 -0.311 1.198 1.00 0.56 N ATOM 274 CA LEU A 20 -4.648 -1.604 0.577 1.00 0.54 C ATOM 275 C LEU A 20 -4.260 -2.641 1.625 1.00 0.52 C ATOM 276 O LEU A 20 -4.848 -3.720 1.691 1.00 0.50 O ATOM 277 CB LEU A 20 -3.537 -1.480 -0.465 1.00 0.58 C ATOM 278 CG LEU A 20 -3.616 -0.245 -1.364 1.00 0.58 C ATOM 279 CD1 LEU A 20 -2.668 -0.388 -2.542 1.00 0.63 C ATOM 280 CD2 LEU A 20 -5.040 -0.018 -1.851 1.00 0.62 C ATOM 0 H LEU A 20 -4.273 0.431 0.918 1.00 0.56 H new ATOM 0 HA LEU A 20 -5.563 -1.933 0.083 1.00 0.54 H new ATOM 0 HB2 LEU A 20 -2.577 -1.472 0.051 1.00 0.58 H new ATOM 0 HB3 LEU A 20 -3.552 -2.369 -1.095 1.00 0.58 H new ATOM 0 HG LEU A 20 -3.316 0.624 -0.778 1.00 0.58 H new ATOM 0 HD11 LEU A 20 -2.735 0.498 -3.173 1.00 0.63 H new ATOM 0 HD12 LEU A 20 -1.647 -0.496 -2.176 1.00 0.63 H new ATOM 0 HD13 LEU A 20 -2.941 -1.269 -3.124 1.00 0.63 H new ATOM 0 HD21 LEU A 20 -5.070 0.866 -2.488 1.00 0.62 H new ATOM 0 HD22 LEU A 20 -5.373 -0.887 -2.419 1.00 0.62 H new ATOM 0 HD23 LEU A 20 -5.698 0.130 -0.995 1.00 0.62 H new ATOM 292 N GLN A 21 -3.262 -2.307 2.439 1.00 0.54 N ATOM 293 CA GLN A 21 -2.790 -3.211 3.483 1.00 0.55 C ATOM 294 C GLN A 21 -3.954 -3.778 4.290 1.00 0.53 C ATOM 295 O GLN A 21 -3.890 -4.904 4.783 1.00 0.53 O ATOM 296 CB GLN A 21 -1.818 -2.482 4.414 1.00 0.60 C ATOM 297 CG GLN A 21 -0.722 -3.377 4.971 1.00 0.87 C ATOM 298 CD GLN A 21 0.426 -2.588 5.570 1.00 1.25 C ATOM 299 OE1 GLN A 21 1.022 -1.738 4.907 1.00 1.99 O ATOM 300 NE2 GLN A 21 0.743 -2.867 6.828 1.00 1.74 N ATOM 0 H GLN A 21 -2.765 -1.417 2.396 1.00 0.54 H new ATOM 0 HA GLN A 21 -2.273 -4.040 3.000 1.00 0.55 H new ATOM 0 HB2 GLN A 21 -1.360 -1.655 3.872 1.00 0.60 H new ATOM 0 HB3 GLN A 21 -2.378 -2.048 5.243 1.00 0.60 H new ATOM 0 HG2 GLN A 21 -1.145 -4.032 5.733 1.00 0.87 H new ATOM 0 HG3 GLN A 21 -0.342 -4.018 4.175 1.00 0.87 H new ATOM 0 HE21 GLN A 21 0.222 -3.579 7.339 1.00 1.74 H new ATOM 0 HE22 GLN A 21 1.508 -2.369 7.284 1.00 1.74 H new ATOM 309 N ALA A 22 -5.016 -2.991 4.417 1.00 0.55 N ATOM 310 CA ALA A 22 -6.196 -3.415 5.161 1.00 0.57 C ATOM 311 C ALA A 22 -6.974 -4.478 4.395 1.00 0.55 C ATOM 312 O ALA A 22 -7.506 -5.418 4.985 1.00 0.65 O ATOM 313 CB ALA A 22 -7.087 -2.220 5.462 1.00 0.65 C ATOM 0 H ALA A 22 -5.084 -2.056 4.015 1.00 0.55 H new ATOM 0 HA ALA A 22 -5.864 -3.853 6.102 1.00 0.57 H new ATOM 0 HB1 ALA A 22 -7.964 -2.551 6.018 1.00 0.65 H new ATOM 0 HB2 ALA A 22 -6.533 -1.494 6.057 1.00 0.65 H new ATOM 0 HB3 ALA A 22 -7.403 -1.757 4.527 1.00 0.65 H new ATOM 319 N LYS A 23 -7.037 -4.323 3.077 1.00 0.53 N ATOM 320 CA LYS A 23 -7.752 -5.271 2.229 1.00 0.55 C ATOM 321 C LYS A 23 -7.063 -6.632 2.226 1.00 0.50 C ATOM 322 O LYS A 23 -7.719 -7.669 2.125 1.00 0.57 O ATOM 323 CB LYS A 23 -7.855 -4.739 0.797 1.00 0.61 C ATOM 324 CG LYS A 23 -8.189 -3.258 0.711 1.00 0.70 C ATOM 325 CD LYS A 23 -9.397 -2.902 1.561 1.00 0.79 C ATOM 326 CE LYS A 23 -9.665 -1.406 1.552 1.00 0.96 C ATOM 327 NZ LYS A 23 -10.759 -1.043 0.610 1.00 1.53 N ATOM 0 H LYS A 23 -6.602 -3.551 2.573 1.00 0.53 H new ATOM 0 HA LYS A 23 -8.755 -5.391 2.638 1.00 0.55 H new ATOM 0 HB2 LYS A 23 -6.910 -4.918 0.285 1.00 0.61 H new ATOM 0 HB3 LYS A 23 -8.619 -5.305 0.264 1.00 0.61 H new ATOM 0 HG2 LYS A 23 -7.330 -2.672 1.037 1.00 0.70 H new ATOM 0 HG3 LYS A 23 -8.383 -2.989 -0.327 1.00 0.70 H new ATOM 0 HD2 LYS A 23 -10.274 -3.432 1.188 1.00 0.79 H new ATOM 0 HD3 LYS A 23 -9.234 -3.237 2.585 1.00 0.79 H new ATOM 0 HE2 LYS A 23 -9.929 -1.078 2.558 1.00 0.96 H new ATOM 0 HE3 LYS A 23 -8.755 -0.876 1.272 1.00 0.96 H new ATOM 0 HZ1 LYS A 23 -10.911 -0.014 0.634 1.00 1.53 H new ATOM 0 HZ2 LYS A 23 -10.497 -1.332 -0.354 1.00 1.53 H new ATOM 0 HZ3 LYS A 23 -11.635 -1.528 0.891 1.00 1.53 H new ATOM 341 N ARG A 24 -5.739 -6.622 2.331 1.00 0.46 N ATOM 342 CA ARG A 24 -4.965 -7.859 2.334 1.00 0.50 C ATOM 343 C ARG A 24 -5.166 -8.633 3.634 1.00 0.52 C ATOM 344 O ARG A 24 -5.319 -9.854 3.622 1.00 0.60 O ATOM 345 CB ARG A 24 -3.480 -7.552 2.137 1.00 0.61 C ATOM 346 CG ARG A 24 -2.600 -8.792 2.117 1.00 1.15 C ATOM 347 CD ARG A 24 -1.628 -8.769 0.948 1.00 1.41 C ATOM 348 NE ARG A 24 -1.395 -10.104 0.403 1.00 1.70 N ATOM 349 CZ ARG A 24 -0.697 -11.048 1.029 1.00 2.38 C ATOM 350 NH1 ARG A 24 -0.166 -10.810 2.222 1.00 2.89 N ATOM 351 NH2 ARG A 24 -0.529 -12.234 0.460 1.00 2.74 N ATOM 0 H ARG A 24 -5.180 -5.773 2.415 1.00 0.46 H new ATOM 0 HA ARG A 24 -5.318 -8.478 1.510 1.00 0.50 H new ATOM 0 HB2 ARG A 24 -3.351 -7.010 1.200 1.00 0.61 H new ATOM 0 HB3 ARG A 24 -3.145 -6.892 2.937 1.00 0.61 H new ATOM 0 HG2 ARG A 24 -2.044 -8.860 3.052 1.00 1.15 H new ATOM 0 HG3 ARG A 24 -3.226 -9.682 2.053 1.00 1.15 H new ATOM 0 HD2 ARG A 24 -2.019 -8.121 0.164 1.00 1.41 H new ATOM 0 HD3 ARG A 24 -0.680 -8.340 1.273 1.00 1.41 H new ATOM 0 HE ARG A 24 -1.790 -10.325 -0.511 1.00 1.70 H new ATOM 0 HH11 ARG A 24 -0.292 -9.899 2.664 1.00 2.89 H new ATOM 0 HH12 ARG A 24 0.368 -11.538 2.697 1.00 2.89 H new ATOM 0 HH21 ARG A 24 -0.935 -12.422 -0.457 1.00 2.74 H new ATOM 0 HH22 ARG A 24 0.006 -12.958 0.939 1.00 2.74 H new ATOM 365 N THR A 25 -5.160 -7.916 4.753 1.00 0.53 N ATOM 366 CA THR A 25 -5.334 -8.537 6.060 1.00 0.60 C ATOM 367 C THR A 25 -6.722 -9.152 6.204 1.00 0.59 C ATOM 368 O THR A 25 -6.856 -10.341 6.492 1.00 0.67 O ATOM 369 CB THR A 25 -5.110 -7.512 7.170 1.00 0.66 C ATOM 370 OG1 THR A 25 -4.358 -6.411 6.693 1.00 0.77 O ATOM 371 CG2 THR A 25 -4.387 -8.078 8.372 1.00 0.81 C ATOM 0 H THR A 25 -5.036 -6.904 4.780 1.00 0.53 H new ATOM 0 HA THR A 25 -4.595 -9.333 6.147 1.00 0.60 H new ATOM 0 HB THR A 25 -6.108 -7.202 7.481 1.00 0.66 H new ATOM 0 HG1 THR A 25 -4.931 -5.837 6.143 1.00 0.77 H new ATOM 0 HG21 THR A 25 -4.261 -7.297 9.122 1.00 0.81 H new ATOM 0 HG22 THR A 25 -4.970 -8.896 8.795 1.00 0.81 H new ATOM 0 HG23 THR A 25 -3.409 -8.449 8.067 1.00 0.81 H new ATOM 379 N ARG A 26 -7.755 -8.335 6.009 1.00 0.56 N ATOM 380 CA ARG A 26 -9.131 -8.808 6.127 1.00 0.61 C ATOM 381 C ARG A 26 -9.335 -10.085 5.318 1.00 0.58 C ATOM 382 O ARG A 26 -10.048 -10.996 5.742 1.00 0.65 O ATOM 383 CB ARG A 26 -10.117 -7.725 5.676 1.00 0.64 C ATOM 384 CG ARG A 26 -9.895 -7.239 4.251 1.00 0.59 C ATOM 385 CD ARG A 26 -11.202 -7.151 3.477 1.00 1.02 C ATOM 386 NE ARG A 26 -11.626 -5.767 3.275 1.00 1.36 N ATOM 387 CZ ARG A 26 -12.261 -5.042 4.194 1.00 1.88 C ATOM 388 NH1 ARG A 26 -12.549 -5.565 5.378 1.00 2.38 N ATOM 389 NH2 ARG A 26 -12.609 -3.791 3.925 1.00 2.54 N ATOM 0 H ARG A 26 -7.666 -7.347 5.770 1.00 0.56 H new ATOM 0 HA ARG A 26 -9.323 -9.032 7.176 1.00 0.61 H new ATOM 0 HB2 ARG A 26 -11.132 -8.114 5.762 1.00 0.64 H new ATOM 0 HB3 ARG A 26 -10.042 -6.875 6.354 1.00 0.64 H new ATOM 0 HG2 ARG A 26 -9.417 -6.260 4.271 1.00 0.59 H new ATOM 0 HG3 ARG A 26 -9.213 -7.916 3.737 1.00 0.59 H new ATOM 0 HD2 ARG A 26 -11.084 -7.639 2.510 1.00 1.02 H new ATOM 0 HD3 ARG A 26 -11.979 -7.694 4.015 1.00 1.02 H new ATOM 0 HE ARG A 26 -11.423 -5.330 2.376 1.00 1.36 H new ATOM 0 HH11 ARG A 26 -12.284 -6.527 5.589 1.00 2.38 H new ATOM 0 HH12 ARG A 26 -13.036 -5.005 6.078 1.00 2.38 H new ATOM 0 HH21 ARG A 26 -12.390 -3.385 3.015 1.00 2.54 H new ATOM 0 HH22 ARG A 26 -13.095 -3.235 4.628 1.00 2.54 H new ATOM 403 N LEU A 27 -8.688 -10.154 4.161 1.00 0.51 N ATOM 404 CA LEU A 27 -8.790 -11.330 3.312 1.00 0.51 C ATOM 405 C LEU A 27 -8.087 -12.507 3.973 1.00 0.53 C ATOM 406 O LEU A 27 -8.554 -13.643 3.901 1.00 0.59 O ATOM 407 CB LEU A 27 -8.186 -11.058 1.933 1.00 0.47 C ATOM 408 CG LEU A 27 -9.193 -10.658 0.853 1.00 0.66 C ATOM 409 CD1 LEU A 27 -9.707 -9.248 1.096 1.00 1.31 C ATOM 410 CD2 LEU A 27 -8.564 -10.769 -0.528 1.00 1.35 C ATOM 0 H LEU A 27 -8.091 -9.413 3.792 1.00 0.51 H new ATOM 0 HA LEU A 27 -9.844 -11.573 3.179 1.00 0.51 H new ATOM 0 HB2 LEU A 27 -7.444 -10.265 2.028 1.00 0.47 H new ATOM 0 HB3 LEU A 27 -7.657 -11.952 1.602 1.00 0.47 H new ATOM 0 HG LEU A 27 -10.040 -11.343 0.901 1.00 0.66 H new ATOM 0 HD11 LEU A 27 -10.422 -8.982 0.317 1.00 1.31 H new ATOM 0 HD12 LEU A 27 -10.196 -9.202 2.069 1.00 1.31 H new ATOM 0 HD13 LEU A 27 -8.872 -8.548 1.076 1.00 1.31 H new ATOM 0 HD21 LEU A 27 -9.294 -10.481 -1.284 1.00 1.35 H new ATOM 0 HD22 LEU A 27 -7.699 -10.108 -0.588 1.00 1.35 H new ATOM 0 HD23 LEU A 27 -8.248 -11.797 -0.702 1.00 1.35 H new ATOM 599 N GLU B 7 -6.632 -16.544 -1.433 1.00 0.60 N ATOM 600 CA GLU B 7 -5.190 -16.350 -1.342 1.00 0.59 C ATOM 601 C GLU B 7 -4.653 -15.675 -2.599 1.00 0.57 C ATOM 602 O GLU B 7 -3.644 -14.972 -2.555 1.00 0.53 O ATOM 603 CB GLU B 7 -4.487 -17.693 -1.127 1.00 0.75 C ATOM 604 CG GLU B 7 -3.339 -17.626 -0.133 1.00 0.78 C ATOM 605 CD GLU B 7 -2.323 -18.732 -0.342 1.00 1.29 C ATOM 606 OE1 GLU B 7 -2.653 -19.904 -0.061 1.00 1.94 O ATOM 607 OE2 GLU B 7 -1.197 -18.427 -0.787 1.00 1.93 O ATOM 0 HA GLU B 7 -4.987 -15.702 -0.489 1.00 0.59 H new ATOM 0 HB2 GLU B 7 -5.217 -18.424 -0.778 1.00 0.75 H new ATOM 0 HB3 GLU B 7 -4.108 -18.053 -2.084 1.00 0.75 H new ATOM 0 HG2 GLU B 7 -2.842 -16.660 -0.221 1.00 0.78 H new ATOM 0 HG3 GLU B 7 -3.736 -17.689 0.880 1.00 0.78 H new ATOM 614 N GLN B 8 -5.338 -15.887 -3.716 1.00 0.64 N ATOM 615 CA GLN B 8 -4.934 -15.290 -4.981 1.00 0.69 C ATOM 616 C GLN B 8 -5.362 -13.828 -5.031 1.00 0.63 C ATOM 617 O GLN B 8 -4.640 -12.971 -5.545 1.00 0.67 O ATOM 618 CB GLN B 8 -5.549 -16.057 -6.152 1.00 0.82 C ATOM 619 CG GLN B 8 -4.760 -15.929 -7.445 1.00 1.18 C ATOM 620 CD GLN B 8 -5.525 -15.188 -8.526 1.00 1.54 C ATOM 621 OE1 GLN B 8 -6.650 -15.554 -8.867 1.00 2.16 O ATOM 622 NE2 GLN B 8 -4.916 -14.142 -9.070 1.00 2.22 N ATOM 0 H GLN B 8 -6.175 -16.467 -3.771 1.00 0.64 H new ATOM 0 HA GLN B 8 -3.848 -15.344 -5.060 1.00 0.69 H new ATOM 0 HB2 GLN B 8 -5.625 -17.111 -5.885 1.00 0.82 H new ATOM 0 HB3 GLN B 8 -6.564 -15.697 -6.318 1.00 0.82 H new ATOM 0 HG2 GLN B 8 -3.824 -15.407 -7.245 1.00 1.18 H new ATOM 0 HG3 GLN B 8 -4.499 -16.924 -7.807 1.00 1.18 H new ATOM 0 HE21 GLN B 8 -3.983 -13.875 -8.756 1.00 2.22 H new ATOM 0 HE22 GLN B 8 -5.381 -13.605 -9.802 1.00 2.22 H new ATOM 631 N LYS B 9 -6.541 -13.553 -4.486 1.00 0.57 N ATOM 632 CA LYS B 9 -7.074 -12.199 -4.457 1.00 0.58 C ATOM 633 C LYS B 9 -6.149 -11.270 -3.679 1.00 0.50 C ATOM 634 O LYS B 9 -5.964 -10.111 -4.049 1.00 0.59 O ATOM 635 CB LYS B 9 -8.471 -12.191 -3.831 1.00 0.64 C ATOM 636 CG LYS B 9 -9.596 -12.200 -4.853 1.00 1.01 C ATOM 637 CD LYS B 9 -10.946 -11.967 -4.196 1.00 1.26 C ATOM 638 CE LYS B 9 -12.073 -11.983 -5.216 1.00 1.86 C ATOM 639 NZ LYS B 9 -12.239 -10.661 -5.881 1.00 2.37 N ATOM 0 H LYS B 9 -7.147 -14.253 -4.057 1.00 0.57 H new ATOM 0 HA LYS B 9 -7.143 -11.839 -5.483 1.00 0.58 H new ATOM 0 HB2 LYS B 9 -8.574 -13.061 -3.182 1.00 0.64 H new ATOM 0 HB3 LYS B 9 -8.572 -11.308 -3.200 1.00 0.64 H new ATOM 0 HG2 LYS B 9 -9.416 -11.428 -5.601 1.00 1.01 H new ATOM 0 HG3 LYS B 9 -9.605 -13.156 -5.377 1.00 1.01 H new ATOM 0 HD2 LYS B 9 -11.123 -12.736 -3.444 1.00 1.26 H new ATOM 0 HD3 LYS B 9 -10.938 -11.009 -3.676 1.00 1.26 H new ATOM 0 HE2 LYS B 9 -11.871 -12.745 -5.969 1.00 1.86 H new ATOM 0 HE3 LYS B 9 -13.005 -12.261 -4.723 1.00 1.86 H new ATOM 0 HZ1 LYS B 9 -13.017 -10.714 -6.569 1.00 2.37 H new ATOM 0 HZ2 LYS B 9 -12.457 -9.938 -5.166 1.00 2.37 H new ATOM 0 HZ3 LYS B 9 -11.359 -10.407 -6.373 1.00 2.37 H new ATOM 653 N ILE B 10 -5.569 -11.785 -2.599 1.00 0.41 N ATOM 654 CA ILE B 10 -4.665 -10.989 -1.780 1.00 0.38 C ATOM 655 C ILE B 10 -3.350 -10.738 -2.498 1.00 0.36 C ATOM 656 O ILE B 10 -2.834 -9.623 -2.483 1.00 0.37 O ATOM 657 CB ILE B 10 -4.369 -11.641 -0.420 1.00 0.42 C ATOM 658 CG1 ILE B 10 -3.988 -13.114 -0.582 1.00 0.41 C ATOM 659 CG2 ILE B 10 -5.562 -11.497 0.510 1.00 0.54 C ATOM 660 CD1 ILE B 10 -3.457 -13.741 0.688 1.00 1.11 C ATOM 0 H ILE B 10 -5.708 -12.742 -2.274 1.00 0.41 H new ATOM 0 HA ILE B 10 -5.178 -10.044 -1.604 1.00 0.38 H new ATOM 0 HB ILE B 10 -3.518 -11.123 0.022 1.00 0.42 H new ATOM 0 HG12 ILE B 10 -4.862 -13.673 -0.916 1.00 0.41 H new ATOM 0 HG13 ILE B 10 -3.235 -13.203 -1.365 1.00 0.41 H new ATOM 0 HG21 ILE B 10 -5.335 -11.964 1.468 1.00 0.54 H new ATOM 0 HG22 ILE B 10 -5.778 -10.440 0.664 1.00 0.54 H new ATOM 0 HG23 ILE B 10 -6.430 -11.984 0.066 1.00 0.54 H new ATOM 0 HD11 ILE B 10 -3.207 -14.785 0.501 1.00 1.11 H new ATOM 0 HD12 ILE B 10 -2.564 -13.206 1.012 1.00 1.11 H new ATOM 0 HD13 ILE B 10 -4.217 -13.684 1.467 1.00 1.11 H new ATOM 672 N ASP B 11 -2.808 -11.774 -3.137 1.00 0.39 N ATOM 673 CA ASP B 11 -1.551 -11.641 -3.867 1.00 0.47 C ATOM 674 C ASP B 11 -1.601 -10.411 -4.762 1.00 0.48 C ATOM 675 O ASP B 11 -0.602 -9.709 -4.947 1.00 0.52 O ATOM 676 CB ASP B 11 -1.284 -12.892 -4.706 1.00 0.58 C ATOM 677 CG ASP B 11 0.117 -12.911 -5.285 1.00 0.84 C ATOM 678 OD1 ASP B 11 1.076 -13.129 -4.514 1.00 1.51 O ATOM 679 OD2 ASP B 11 0.256 -12.710 -6.510 1.00 1.45 O ATOM 0 H ASP B 11 -3.217 -12.708 -3.163 1.00 0.39 H new ATOM 0 HA ASP B 11 -0.739 -11.527 -3.149 1.00 0.47 H new ATOM 0 HB2 ASP B 11 -1.431 -13.778 -4.089 1.00 0.58 H new ATOM 0 HB3 ASP B 11 -2.010 -12.944 -5.517 1.00 0.58 H new ATOM 684 N ASP B 12 -2.788 -10.143 -5.292 1.00 0.48 N ATOM 685 CA ASP B 12 -2.993 -8.986 -6.149 1.00 0.53 C ATOM 686 C ASP B 12 -2.865 -7.713 -5.326 1.00 0.49 C ATOM 687 O ASP B 12 -2.171 -6.773 -5.712 1.00 0.54 O ATOM 688 CB ASP B 12 -4.370 -9.047 -6.814 1.00 0.60 C ATOM 689 CG ASP B 12 -4.350 -8.517 -8.234 1.00 0.75 C ATOM 690 OD1 ASP B 12 -3.413 -7.764 -8.574 1.00 1.44 O ATOM 691 OD2 ASP B 12 -5.270 -8.856 -9.008 1.00 1.32 O ATOM 0 H ASP B 12 -3.622 -10.712 -5.143 1.00 0.48 H new ATOM 0 HA ASP B 12 -2.234 -8.988 -6.931 1.00 0.53 H new ATOM 0 HB2 ASP B 12 -4.723 -10.078 -6.819 1.00 0.60 H new ATOM 0 HB3 ASP B 12 -5.081 -8.470 -6.224 1.00 0.60 H new ATOM 696 N ILE B 13 -3.528 -7.703 -4.175 1.00 0.43 N ATOM 697 CA ILE B 13 -3.481 -6.558 -3.280 1.00 0.44 C ATOM 698 C ILE B 13 -2.050 -6.298 -2.825 1.00 0.42 C ATOM 699 O ILE B 13 -1.569 -5.174 -2.893 1.00 0.45 O ATOM 700 CB ILE B 13 -4.376 -6.770 -2.042 1.00 0.43 C ATOM 701 CG1 ILE B 13 -5.790 -7.176 -2.469 1.00 0.46 C ATOM 702 CG2 ILE B 13 -4.415 -5.507 -1.191 1.00 0.55 C ATOM 703 CD1 ILE B 13 -6.737 -7.381 -1.306 1.00 0.50 C ATOM 0 H ILE B 13 -4.104 -8.476 -3.842 1.00 0.43 H new ATOM 0 HA ILE B 13 -3.854 -5.697 -3.835 1.00 0.44 H new ATOM 0 HB ILE B 13 -3.953 -7.575 -1.442 1.00 0.43 H new ATOM 0 HG12 ILE B 13 -6.197 -6.408 -3.127 1.00 0.46 H new ATOM 0 HG13 ILE B 13 -5.735 -8.097 -3.049 1.00 0.46 H new ATOM 0 HG21 ILE B 13 -5.051 -5.674 -0.322 1.00 0.55 H new ATOM 0 HG22 ILE B 13 -3.406 -5.260 -0.861 1.00 0.55 H new ATOM 0 HG23 ILE B 13 -4.816 -4.683 -1.781 1.00 0.55 H new ATOM 0 HD11 ILE B 13 -7.719 -7.667 -1.683 1.00 0.50 H new ATOM 0 HD12 ILE B 13 -6.353 -8.170 -0.659 1.00 0.50 H new ATOM 0 HD13 ILE B 13 -6.822 -6.455 -0.738 1.00 0.50 H new ATOM 715 N ASP B 14 -1.374 -7.351 -2.370 1.00 0.40 N ATOM 716 CA ASP B 14 0.007 -7.237 -1.909 1.00 0.43 C ATOM 717 C ASP B 14 0.862 -6.480 -2.920 1.00 0.46 C ATOM 718 O ASP B 14 1.797 -5.769 -2.549 1.00 0.48 O ATOM 719 CB ASP B 14 0.601 -8.627 -1.667 1.00 0.44 C ATOM 720 CG ASP B 14 1.594 -8.638 -0.522 1.00 0.51 C ATOM 721 OD1 ASP B 14 2.707 -8.097 -0.696 1.00 1.32 O ATOM 722 OD2 ASP B 14 1.261 -9.188 0.548 1.00 1.13 O ATOM 0 H ASP B 14 -1.761 -8.293 -2.311 1.00 0.40 H new ATOM 0 HA ASP B 14 0.004 -6.678 -0.973 1.00 0.43 H new ATOM 0 HB2 ASP B 14 -0.203 -9.331 -1.454 1.00 0.44 H new ATOM 0 HB3 ASP B 14 1.094 -8.972 -2.576 1.00 0.44 H new ATOM 727 N HIS B 15 0.528 -6.627 -4.197 1.00 0.47 N ATOM 728 CA HIS B 15 1.262 -5.949 -5.256 1.00 0.52 C ATOM 729 C HIS B 15 0.891 -4.473 -5.297 1.00 0.53 C ATOM 730 O HIS B 15 1.688 -3.628 -5.706 1.00 0.56 O ATOM 731 CB HIS B 15 0.963 -6.597 -6.607 1.00 0.56 C ATOM 732 CG HIS B 15 1.990 -6.299 -7.655 1.00 0.76 C ATOM 733 ND1 HIS B 15 3.133 -5.568 -7.402 1.00 0.92 N ATOM 734 CD2 HIS B 15 2.045 -6.637 -8.966 1.00 1.01 C ATOM 735 CE1 HIS B 15 3.844 -5.470 -8.512 1.00 1.12 C ATOM 736 NE2 HIS B 15 3.206 -6.110 -9.473 1.00 1.19 N ATOM 0 H HIS B 15 -0.244 -7.208 -4.522 1.00 0.47 H new ATOM 0 HA HIS B 15 2.328 -6.039 -5.048 1.00 0.52 H new ATOM 0 HB2 HIS B 15 0.893 -7.677 -6.475 1.00 0.56 H new ATOM 0 HB3 HIS B 15 -0.011 -6.255 -6.957 1.00 0.56 H new ATOM 0 HD2 HIS B 15 1.312 -7.214 -9.510 1.00 1.01 H new ATOM 0 HE1 HIS B 15 4.787 -4.954 -8.615 1.00 1.12 H new ATOM 0 HE2 HIS B 15 3.525 -6.199 -10.438 1.00 1.19 H new ATOM 745 N GLU B 16 -0.330 -4.171 -4.869 1.00 0.52 N ATOM 746 CA GLU B 16 -0.816 -2.801 -4.857 1.00 0.56 C ATOM 747 C GLU B 16 -0.397 -2.086 -3.577 1.00 0.57 C ATOM 748 O GLU B 16 -0.087 -0.896 -3.591 1.00 0.64 O ATOM 749 CB GLU B 16 -2.340 -2.781 -4.993 1.00 0.58 C ATOM 750 CG GLU B 16 -2.867 -3.743 -6.045 1.00 0.59 C ATOM 751 CD GLU B 16 -2.861 -3.144 -7.437 1.00 1.29 C ATOM 752 OE1 GLU B 16 -1.783 -3.127 -8.070 1.00 2.03 O ATOM 753 OE2 GLU B 16 -3.931 -2.693 -7.896 1.00 1.99 O ATOM 0 H GLU B 16 -1.000 -4.859 -4.526 1.00 0.52 H new ATOM 0 HA GLU B 16 -0.375 -2.276 -5.704 1.00 0.56 H new ATOM 0 HB2 GLU B 16 -2.786 -3.028 -4.030 1.00 0.58 H new ATOM 0 HB3 GLU B 16 -2.661 -1.770 -5.243 1.00 0.58 H new ATOM 0 HG2 GLU B 16 -2.260 -4.649 -6.040 1.00 0.59 H new ATOM 0 HG3 GLU B 16 -3.883 -4.039 -5.785 1.00 0.59 H new ATOM 760 N ILE B 17 -0.389 -2.824 -2.473 1.00 0.53 N ATOM 761 CA ILE B 17 -0.009 -2.272 -1.180 1.00 0.57 C ATOM 762 C ILE B 17 1.439 -1.796 -1.199 1.00 0.57 C ATOM 763 O ILE B 17 1.797 -0.827 -0.529 1.00 0.61 O ATOM 764 CB ILE B 17 -0.177 -3.313 -0.055 1.00 0.58 C ATOM 765 CG1 ILE B 17 -1.556 -3.972 -0.133 1.00 0.58 C ATOM 766 CG2 ILE B 17 0.025 -2.660 1.306 1.00 0.66 C ATOM 767 CD1 ILE B 17 -1.581 -5.385 0.408 1.00 1.06 C ATOM 0 H ILE B 17 -0.643 -3.812 -2.449 1.00 0.53 H new ATOM 0 HA ILE B 17 -0.670 -1.427 -0.986 1.00 0.57 H new ATOM 0 HB ILE B 17 0.580 -4.086 -0.185 1.00 0.58 H new ATOM 0 HG12 ILE B 17 -2.272 -3.366 0.423 1.00 0.58 H new ATOM 0 HG13 ILE B 17 -1.886 -3.983 -1.172 1.00 0.58 H new ATOM 0 HG21 ILE B 17 -0.097 -3.408 2.090 1.00 0.66 H new ATOM 0 HG22 ILE B 17 1.028 -2.236 1.361 1.00 0.66 H new ATOM 0 HG23 ILE B 17 -0.711 -1.868 1.442 1.00 0.66 H new ATOM 0 HD11 ILE B 17 -2.589 -5.790 0.321 1.00 1.06 H new ATOM 0 HD12 ILE B 17 -0.890 -6.005 -0.163 1.00 1.06 H new ATOM 0 HD13 ILE B 17 -1.281 -5.379 1.456 1.00 1.06 H new ATOM 779 N ALA B 18 2.267 -2.491 -1.973 1.00 0.53 N ATOM 780 CA ALA B 18 3.680 -2.151 -2.085 1.00 0.55 C ATOM 781 C ALA B 18 3.895 -0.995 -3.056 1.00 0.55 C ATOM 782 O ALA B 18 4.738 -0.128 -2.826 1.00 0.57 O ATOM 783 CB ALA B 18 4.478 -3.369 -2.526 1.00 0.58 C ATOM 0 H ALA B 18 1.982 -3.295 -2.533 1.00 0.53 H new ATOM 0 HA ALA B 18 4.031 -1.833 -1.103 1.00 0.55 H new ATOM 0 HB1 ALA B 18 5.532 -3.104 -2.606 1.00 0.58 H new ATOM 0 HB2 ALA B 18 4.360 -4.167 -1.793 1.00 0.58 H new ATOM 0 HB3 ALA B 18 4.115 -3.710 -3.495 1.00 0.58 H new ATOM 789 N ASP B 19 3.130 -0.988 -4.144 1.00 0.55 N ATOM 790 CA ASP B 19 3.241 0.064 -5.150 1.00 0.57 C ATOM 791 C ASP B 19 3.107 1.444 -4.512 1.00 0.55 C ATOM 792 O ASP B 19 3.861 2.364 -4.833 1.00 0.57 O ATOM 793 CB ASP B 19 2.172 -0.117 -6.229 1.00 0.61 C ATOM 794 CG ASP B 19 2.677 0.247 -7.611 1.00 0.93 C ATOM 795 OD1 ASP B 19 3.068 1.416 -7.812 1.00 1.57 O ATOM 796 OD2 ASP B 19 2.683 -0.637 -8.493 1.00 1.58 O ATOM 0 H ASP B 19 2.427 -1.698 -4.351 1.00 0.55 H new ATOM 0 HA ASP B 19 4.227 -0.011 -5.609 1.00 0.57 H new ATOM 0 HB2 ASP B 19 1.833 -1.153 -6.230 1.00 0.61 H new ATOM 0 HB3 ASP B 19 1.307 0.501 -5.987 1.00 0.61 H new ATOM 801 N LEU B 20 2.145 1.580 -3.607 1.00 0.52 N ATOM 802 CA LEU B 20 1.914 2.846 -2.924 1.00 0.52 C ATOM 803 C LEU B 20 3.053 3.162 -1.961 1.00 0.50 C ATOM 804 O LEU B 20 3.620 4.255 -1.993 1.00 0.50 O ATOM 805 CB LEU B 20 0.586 2.808 -2.165 1.00 0.57 C ATOM 806 CG LEU B 20 -0.592 2.215 -2.939 1.00 0.58 C ATOM 807 CD1 LEU B 20 -1.893 2.466 -2.196 1.00 0.63 C ATOM 808 CD2 LEU B 20 -0.662 2.792 -4.346 1.00 0.62 C ATOM 0 H LEU B 20 1.513 0.829 -3.330 1.00 0.52 H new ATOM 0 HA LEU B 20 1.871 3.632 -3.678 1.00 0.52 H new ATOM 0 HB2 LEU B 20 0.725 2.232 -1.250 1.00 0.57 H new ATOM 0 HB3 LEU B 20 0.328 3.824 -1.866 1.00 0.57 H new ATOM 0 HG LEU B 20 -0.440 1.139 -3.021 1.00 0.58 H new ATOM 0 HD11 LEU B 20 -2.722 2.038 -2.759 1.00 0.63 H new ATOM 0 HD12 LEU B 20 -1.845 2.001 -1.211 1.00 0.63 H new ATOM 0 HD13 LEU B 20 -2.046 3.539 -2.083 1.00 0.63 H new ATOM 0 HD21 LEU B 20 -1.508 2.355 -4.877 1.00 0.62 H new ATOM 0 HD22 LEU B 20 -0.788 3.873 -4.290 1.00 0.62 H new ATOM 0 HD23 LEU B 20 0.260 2.561 -4.880 1.00 0.62 H new ATOM 820 N GLN B 21 3.382 2.202 -1.102 1.00 0.51 N ATOM 821 CA GLN B 21 4.451 2.379 -0.125 1.00 0.52 C ATOM 822 C GLN B 21 5.742 2.834 -0.799 1.00 0.51 C ATOM 823 O GLN B 21 6.517 3.598 -0.224 1.00 0.51 O ATOM 824 CB GLN B 21 4.692 1.076 0.640 1.00 0.56 C ATOM 825 CG GLN B 21 5.338 1.281 2.000 1.00 0.88 C ATOM 826 CD GLN B 21 4.811 0.319 3.046 1.00 1.31 C ATOM 827 OE1 GLN B 21 3.811 0.592 3.711 1.00 1.98 O ATOM 828 NE2 GLN B 21 5.483 -0.816 3.198 1.00 1.93 N ATOM 0 H GLN B 21 2.923 1.292 -1.063 1.00 0.51 H new ATOM 0 HA GLN B 21 4.140 3.153 0.577 1.00 0.52 H new ATOM 0 HB2 GLN B 21 3.741 0.561 0.773 1.00 0.56 H new ATOM 0 HB3 GLN B 21 5.327 0.424 0.040 1.00 0.56 H new ATOM 0 HG2 GLN B 21 6.417 1.157 1.908 1.00 0.88 H new ATOM 0 HG3 GLN B 21 5.162 2.304 2.331 1.00 0.88 H new ATOM 0 HE21 GLN B 21 6.307 -1.002 2.626 1.00 1.93 H new ATOM 0 HE22 GLN B 21 5.176 -1.502 3.887 1.00 1.93 H new ATOM 837 N ALA B 22 5.967 2.360 -2.019 1.00 0.52 N ATOM 838 CA ALA B 22 7.164 2.720 -2.770 1.00 0.55 C ATOM 839 C ALA B 22 7.083 4.157 -3.271 1.00 0.54 C ATOM 840 O ALA B 22 8.101 4.834 -3.414 1.00 0.62 O ATOM 841 CB ALA B 22 7.363 1.762 -3.935 1.00 0.60 C ATOM 0 H ALA B 22 5.336 1.726 -2.509 1.00 0.52 H new ATOM 0 HA ALA B 22 8.021 2.643 -2.101 1.00 0.55 H new ATOM 0 HB1 ALA B 22 8.260 2.042 -4.487 1.00 0.60 H new ATOM 0 HB2 ALA B 22 7.473 0.746 -3.556 1.00 0.60 H new ATOM 0 HB3 ALA B 22 6.499 1.811 -4.598 1.00 0.60 H new ATOM 847 N LYS B 23 5.864 4.618 -3.538 1.00 0.54 N ATOM 848 CA LYS B 23 5.651 5.976 -4.025 1.00 0.55 C ATOM 849 C LYS B 23 5.902 7.002 -2.923 1.00 0.49 C ATOM 850 O LYS B 23 6.374 8.106 -3.188 1.00 0.55 O ATOM 851 CB LYS B 23 4.228 6.127 -4.565 1.00 0.59 C ATOM 852 CG LYS B 23 4.080 5.700 -6.018 1.00 0.69 C ATOM 853 CD LYS B 23 2.762 4.983 -6.257 1.00 0.76 C ATOM 854 CE LYS B 23 1.627 5.966 -6.488 1.00 0.96 C ATOM 855 NZ LYS B 23 0.319 5.275 -6.662 1.00 1.43 N ATOM 0 H LYS B 23 5.010 4.071 -3.425 1.00 0.54 H new ATOM 0 HA LYS B 23 6.362 6.160 -4.831 1.00 0.55 H new ATOM 0 HB2 LYS B 23 3.550 5.535 -3.950 1.00 0.59 H new ATOM 0 HB3 LYS B 23 3.920 7.168 -4.468 1.00 0.59 H new ATOM 0 HG2 LYS B 23 4.141 6.576 -6.664 1.00 0.69 H new ATOM 0 HG3 LYS B 23 4.907 5.044 -6.292 1.00 0.69 H new ATOM 0 HD2 LYS B 23 2.856 4.325 -7.121 1.00 0.76 H new ATOM 0 HD3 LYS B 23 2.529 4.352 -5.399 1.00 0.76 H new ATOM 0 HE2 LYS B 23 1.565 6.653 -5.644 1.00 0.96 H new ATOM 0 HE3 LYS B 23 1.841 6.566 -7.373 1.00 0.96 H new ATOM 0 HZ1 LYS B 23 -0.212 5.726 -7.435 1.00 1.43 H new ATOM 0 HZ2 LYS B 23 0.483 4.274 -6.892 1.00 1.43 H new ATOM 0 HZ3 LYS B 23 -0.229 5.342 -5.781 1.00 1.43 H new ATOM 869 N ARG B 24 5.583 6.631 -1.687 1.00 0.45 N ATOM 870 CA ARG B 24 5.774 7.524 -0.550 1.00 0.47 C ATOM 871 C ARG B 24 7.258 7.740 -0.265 1.00 0.52 C ATOM 872 O ARG B 24 7.703 8.868 -0.061 1.00 0.60 O ATOM 873 CB ARG B 24 5.082 6.958 0.693 1.00 0.55 C ATOM 874 CG ARG B 24 3.835 7.725 1.095 1.00 1.05 C ATOM 875 CD ARG B 24 3.557 7.602 2.585 1.00 1.09 C ATOM 876 NE ARG B 24 3.524 8.905 3.246 1.00 1.29 N ATOM 877 CZ ARG B 24 3.850 9.103 4.522 1.00 1.81 C ATOM 878 NH1 ARG B 24 4.222 8.085 5.289 1.00 2.28 N ATOM 879 NH2 ARG B 24 3.800 10.324 5.035 1.00 2.12 N ATOM 0 H ARG B 24 5.192 5.720 -1.448 1.00 0.45 H new ATOM 0 HA ARG B 24 5.328 8.487 -0.801 1.00 0.47 H new ATOM 0 HB2 ARG B 24 4.815 5.918 0.508 1.00 0.55 H new ATOM 0 HB3 ARG B 24 5.786 6.963 1.525 1.00 0.55 H new ATOM 0 HG2 ARG B 24 3.953 8.776 0.832 1.00 1.05 H new ATOM 0 HG3 ARG B 24 2.980 7.350 0.533 1.00 1.05 H new ATOM 0 HD2 ARG B 24 2.604 7.095 2.735 1.00 1.09 H new ATOM 0 HD3 ARG B 24 4.324 6.981 3.047 1.00 1.09 H new ATOM 0 HE ARG B 24 3.233 9.713 2.696 1.00 1.29 H new ATOM 0 HH11 ARG B 24 4.260 7.142 4.902 1.00 2.28 H new ATOM 0 HH12 ARG B 24 4.470 8.246 6.265 1.00 2.28 H new ATOM 0 HH21 ARG B 24 3.512 11.110 4.453 1.00 2.12 H new ATOM 0 HH22 ARG B 24 4.049 10.477 6.012 1.00 2.12 H new ATOM 893 N THR B 25 8.016 6.647 -0.247 1.00 0.52 N ATOM 894 CA THR B 25 9.448 6.713 0.021 1.00 0.60 C ATOM 895 C THR B 25 10.168 7.548 -1.030 1.00 0.61 C ATOM 896 O THR B 25 10.884 8.494 -0.702 1.00 0.67 O ATOM 897 CB THR B 25 10.046 5.308 0.054 1.00 0.64 C ATOM 898 OG1 THR B 25 9.043 4.340 0.308 1.00 0.70 O ATOM 899 CG2 THR B 25 11.125 5.140 1.101 1.00 0.75 C ATOM 0 H THR B 25 7.662 5.705 -0.415 1.00 0.52 H new ATOM 0 HA THR B 25 9.582 7.188 0.993 1.00 0.60 H new ATOM 0 HB THR B 25 10.493 5.163 -0.929 1.00 0.64 H new ATOM 0 HG1 THR B 25 9.447 3.447 0.323 1.00 0.70 H new ATOM 0 HG21 THR B 25 11.506 4.119 1.070 1.00 0.75 H new ATOM 0 HG22 THR B 25 11.938 5.837 0.900 1.00 0.75 H new ATOM 0 HG23 THR B 25 10.709 5.342 2.088 1.00 0.75 H new ATOM 907 N ARG B 26 9.977 7.191 -2.298 1.00 0.61 N ATOM 908 CA ARG B 26 10.614 7.911 -3.396 1.00 0.68 C ATOM 909 C ARG B 26 10.375 9.408 -3.258 1.00 0.64 C ATOM 910 O ARG B 26 11.295 10.216 -3.407 1.00 0.71 O ATOM 911 CB ARG B 26 10.086 7.408 -4.741 1.00 0.72 C ATOM 912 CG ARG B 26 8.588 7.597 -4.922 1.00 0.67 C ATOM 913 CD ARG B 26 8.131 7.138 -6.297 1.00 1.10 C ATOM 914 NE ARG B 26 8.728 7.935 -7.366 1.00 1.56 N ATOM 915 CZ ARG B 26 8.245 7.993 -8.605 1.00 2.14 C ATOM 916 NH1 ARG B 26 7.160 7.303 -8.935 1.00 2.60 N ATOM 917 NH2 ARG B 26 8.847 8.745 -9.516 1.00 2.89 N ATOM 0 H ARG B 26 9.388 6.410 -2.589 1.00 0.61 H new ATOM 0 HA ARG B 26 11.687 7.727 -3.355 1.00 0.68 H new ATOM 0 HB2 ARG B 26 10.608 7.929 -5.543 1.00 0.72 H new ATOM 0 HB3 ARG B 26 10.324 6.349 -4.841 1.00 0.72 H new ATOM 0 HG2 ARG B 26 8.054 7.037 -4.154 1.00 0.67 H new ATOM 0 HG3 ARG B 26 8.334 8.648 -4.785 1.00 0.67 H new ATOM 0 HD2 ARG B 26 8.395 6.090 -6.436 1.00 1.10 H new ATOM 0 HD3 ARG B 26 7.045 7.204 -6.359 1.00 1.10 H new ATOM 0 HE ARG B 26 9.564 8.479 -7.150 1.00 1.56 H new ATOM 0 HH11 ARG B 26 6.692 6.724 -8.238 1.00 2.60 H new ATOM 0 HH12 ARG B 26 6.794 7.351 -9.886 1.00 2.60 H new ATOM 0 HH21 ARG B 26 9.680 9.279 -9.267 1.00 2.89 H new ATOM 0 HH22 ARG B 26 8.477 8.790 -10.466 1.00 2.89 H new ATOM 931 N LEU B 27 9.135 9.771 -2.953 1.00 0.57 N ATOM 932 CA LEU B 27 8.781 11.170 -2.775 1.00 0.55 C ATOM 933 C LEU B 27 9.576 11.765 -1.620 1.00 0.56 C ATOM 934 O LEU B 27 10.009 12.916 -1.679 1.00 0.61 O ATOM 935 CB LEU B 27 7.280 11.317 -2.516 1.00 0.51 C ATOM 936 CG LEU B 27 6.462 11.805 -3.714 1.00 0.60 C ATOM 937 CD1 LEU B 27 6.213 10.667 -4.692 1.00 1.38 C ATOM 938 CD2 LEU B 27 5.144 12.406 -3.247 1.00 1.34 C ATOM 0 H LEU B 27 8.362 9.118 -2.825 1.00 0.57 H new ATOM 0 HA LEU B 27 9.026 11.710 -3.690 1.00 0.55 H new ATOM 0 HB2 LEU B 27 6.886 10.353 -2.194 1.00 0.51 H new ATOM 0 HB3 LEU B 27 7.136 12.012 -1.689 1.00 0.51 H new ATOM 0 HG LEU B 27 7.032 12.579 -4.228 1.00 0.60 H new ATOM 0 HD11 LEU B 27 5.630 11.034 -5.537 1.00 1.38 H new ATOM 0 HD12 LEU B 27 7.167 10.280 -5.050 1.00 1.38 H new ATOM 0 HD13 LEU B 27 5.663 9.870 -4.191 1.00 1.38 H new ATOM 0 HD21 LEU B 27 4.574 12.748 -4.111 1.00 1.34 H new ATOM 0 HD22 LEU B 27 4.570 11.651 -2.709 1.00 1.34 H new ATOM 0 HD23 LEU B 27 5.343 13.250 -2.586 1.00 1.34 H new ATOM 950 N VAL B 28 9.781 10.964 -0.575 1.00 0.57 N ATOM 951 CA VAL B 28 10.541 11.414 0.583 1.00 0.63 C ATOM 952 C VAL B 28 11.977 11.711 0.185 1.00 0.73 C ATOM 953 O VAL B 28 12.536 12.744 0.551 1.00 0.79 O ATOM 954 CB VAL B 28 10.538 10.367 1.709 1.00 0.66 C ATOM 955 CG1 VAL B 28 11.220 10.916 2.954 1.00 0.77 C ATOM 956 CG2 VAL B 28 9.118 9.918 2.022 1.00 0.63 C ATOM 0 H VAL B 28 9.433 10.007 -0.509 1.00 0.57 H new ATOM 0 HA VAL B 28 10.061 12.320 0.953 1.00 0.63 H new ATOM 0 HB VAL B 28 11.101 9.497 1.370 1.00 0.66 H new ATOM 0 HG11 VAL B 28 11.207 10.160 3.739 1.00 0.77 H new ATOM 0 HG12 VAL B 28 12.252 11.177 2.718 1.00 0.77 H new ATOM 0 HG13 VAL B 28 10.690 11.804 3.297 1.00 0.77 H new ATOM 0 HG21 VAL B 28 9.138 9.177 2.821 1.00 0.63 H new ATOM 0 HG22 VAL B 28 8.526 10.777 2.338 1.00 0.63 H new ATOM 0 HG23 VAL B 28 8.671 9.478 1.131 1.00 0.63 H new ATOM 966 N GLN B 29 12.564 10.800 -0.587 1.00 0.80 N ATOM 967 CA GLN B 29 13.932 10.971 -1.060 1.00 0.92 C ATOM 968 C GLN B 29 14.086 12.335 -1.722 1.00 0.94 C ATOM 969 O GLN B 29 15.169 12.919 -1.728 1.00 1.02 O ATOM 970 CB GLN B 29 14.301 9.857 -2.045 1.00 1.05 C ATOM 971 CG GLN B 29 15.389 8.928 -1.532 1.00 1.34 C ATOM 972 CD GLN B 29 15.062 8.338 -0.175 1.00 1.63 C ATOM 973 OE1 GLN B 29 14.005 7.735 0.015 1.00 2.33 O ATOM 974 NE2 GLN B 29 15.969 8.510 0.780 1.00 1.99 N ATOM 0 H GLN B 29 12.114 9.939 -0.897 1.00 0.80 H new ATOM 0 HA GLN B 29 14.608 10.914 -0.207 1.00 0.92 H new ATOM 0 HB2 GLN B 29 13.410 9.271 -2.268 1.00 1.05 H new ATOM 0 HB3 GLN B 29 14.630 10.306 -2.982 1.00 1.05 H new ATOM 0 HG2 GLN B 29 15.539 8.120 -2.248 1.00 1.34 H new ATOM 0 HG3 GLN B 29 16.329 9.476 -1.468 1.00 1.34 H new ATOM 0 HE21 GLN B 29 16.831 9.016 0.579 1.00 1.99 H new ATOM 0 HE22 GLN B 29 15.803 8.136 1.714 1.00 1.99 H new ATOM 983 N GLN B 30 12.982 12.837 -2.270 1.00 0.93 N ATOM 984 CA GLN B 30 12.975 14.138 -2.923 1.00 1.05 C ATOM 985 C GLN B 30 12.982 15.256 -1.885 1.00 1.03 C ATOM 986 O GLN B 30 13.541 16.327 -2.119 1.00 1.16 O ATOM 987 CB GLN B 30 11.749 14.271 -3.828 1.00 1.14 C ATOM 988 CG GLN B 30 12.023 15.033 -5.115 1.00 1.56 C ATOM 989 CD GLN B 30 11.177 16.285 -5.245 1.00 1.85 C ATOM 990 OE1 GLN B 30 11.614 17.383 -4.899 1.00 2.32 O ATOM 991 NE2 GLN B 30 9.957 16.126 -5.744 1.00 2.39 N ATOM 0 H GLN B 30 12.081 12.360 -2.273 1.00 0.93 H new ATOM 0 HA GLN B 30 13.874 14.222 -3.533 1.00 1.05 H new ATOM 0 HB2 GLN B 30 11.381 13.275 -4.076 1.00 1.14 H new ATOM 0 HB3 GLN B 30 10.955 14.776 -3.278 1.00 1.14 H new ATOM 0 HG2 GLN B 30 13.077 15.306 -5.153 1.00 1.56 H new ATOM 0 HG3 GLN B 30 11.832 14.380 -5.967 1.00 1.56 H new ATOM 0 HE21 GLN B 30 9.635 15.198 -6.018 1.00 2.39 H new ATOM 0 HE22 GLN B 30 9.342 16.932 -5.853 1.00 2.39 H new ATOM 1000 N HIS B 31 12.361 14.999 -0.733 1.00 0.92 N ATOM 1001 CA HIS B 31 12.309 15.990 0.338 1.00 1.01 C ATOM 1002 C HIS B 31 12.582 15.346 1.698 1.00 1.11 C ATOM 1003 O HIS B 31 11.735 15.371 2.591 1.00 1.33 O ATOM 1004 CB HIS B 31 10.953 16.703 0.354 1.00 1.26 C ATOM 1005 CG HIS B 31 9.811 15.818 0.742 1.00 1.85 C ATOM 1006 ND1 HIS B 31 9.459 14.699 0.029 1.00 1.98 N ATOM 1007 CD2 HIS B 31 8.936 15.894 1.774 1.00 2.73 C ATOM 1008 CE1 HIS B 31 8.418 14.124 0.599 1.00 2.71 C ATOM 1009 NE2 HIS B 31 8.081 14.826 1.664 1.00 3.18 N ATOM 0 H HIS B 31 11.891 14.119 -0.520 1.00 0.92 H new ATOM 0 HA HIS B 31 13.088 16.727 0.145 1.00 1.01 H new ATOM 0 HB2 HIS B 31 11.002 17.542 1.048 1.00 1.26 H new ATOM 0 HB3 HIS B 31 10.759 17.118 -0.635 1.00 1.26 H new ATOM 0 HD1 HIS B 31 9.930 14.364 -0.812 1.00 1.98 H new ATOM 0 HD2 HIS B 31 8.915 16.654 2.541 1.00 2.73 H new ATOM 0 HE1 HIS B 31 7.924 13.228 0.252 1.00 2.71 H new