USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 515 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 17 THR OG1 : rot 170:sc= -0.278 USER MOD Single : A 18 GLN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 22 MET CE :methyl 153:sc= -0.18 (180deg=-1.59!) USER MOD Single : A 23 LYS NZ :NH3+ 148:sc= -0.18 (180deg=-1.06) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 ASN : amide:sc= -0.303 X(o=-0.3,f=-0.033) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 LYS NZ :NH3+ -99:sc= -0.182 (180deg=-0.848) USER MOD Single : A 38 TYR OH : rot 110:sc= -0.13 USER MOD Single : A 39 SER OG : rot 180:sc= -1.22 USER MOD Single : A 41 GLN : amide:sc= -2.36! C(o=-2.4!,f=-2.2!) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.63) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -163:sc= -0.0082 (180deg=-0.368) USER MOD Single : A 70 SER OG : rot 180:sc= -0.0621 USER MOD Single : A 71 SER OG : rot 93:sc= -0.656! USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 -0.020 3.099 -11.962 1.00 0.00 N ATOM 39 CA LEU A 16 1.365 3.544 -12.016 1.00 0.00 C ATOM 40 C LEU A 16 2.217 2.570 -12.821 1.00 0.00 C ATOM 41 O LEU A 16 1.728 1.547 -13.299 1.00 0.00 O ATOM 42 CB LEU A 16 1.935 3.650 -10.598 1.00 0.00 C ATOM 43 CG LEU A 16 1.645 5.028 -9.994 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.208 5.077 -8.580 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.328 6.126 -10.808 1.00 0.00 C ATOM 0 HA LEU A 16 1.388 4.520 -12.500 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.501 2.874 -9.968 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.011 3.477 -10.620 1.00 0.00 H new ATOM 0 HG LEU A 16 0.567 5.187 -9.996 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.006 6.054 -8.142 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.737 4.303 -7.974 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.284 4.908 -8.611 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.110 7.097 -10.364 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.405 5.961 -10.810 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.956 6.104 -11.832 1.00 0.00 H new ATOM 57 N THR A 17 3.495 2.902 -12.965 1.00 0.00 N ATOM 58 CA THR A 17 4.421 2.060 -13.712 1.00 0.00 C ATOM 59 C THR A 17 4.676 0.751 -12.974 1.00 0.00 C ATOM 60 O THR A 17 3.888 0.343 -12.121 1.00 0.00 O ATOM 61 CB THR A 17 5.742 2.804 -13.916 1.00 0.00 C ATOM 62 OG1 THR A 17 6.309 3.114 -12.651 1.00 0.00 O ATOM 63 CG2 THR A 17 5.484 4.095 -14.694 1.00 0.00 C ATOM 0 H THR A 17 3.913 3.747 -12.575 1.00 0.00 H new ATOM 0 HA THR A 17 3.977 1.830 -14.681 1.00 0.00 H new ATOM 0 HB THR A 17 6.433 2.175 -14.478 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.224 3.443 -12.774 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.425 4.626 -14.840 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.049 3.854 -15.664 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.794 4.726 -14.133 1.00 0.00 H new ATOM 71 N GLN A 18 5.781 0.097 -13.310 1.00 0.00 N ATOM 72 CA GLN A 18 6.132 -1.167 -12.678 1.00 0.00 C ATOM 73 C GLN A 18 6.295 -0.984 -11.173 1.00 0.00 C ATOM 74 O GLN A 18 6.033 -1.901 -10.395 1.00 0.00 O ATOM 75 CB GLN A 18 7.436 -1.705 -13.274 1.00 0.00 C ATOM 76 CG GLN A 18 8.566 -0.705 -13.019 1.00 0.00 C ATOM 77 CD GLN A 18 9.877 -1.243 -13.583 1.00 0.00 C ATOM 78 OE1 GLN A 18 9.870 -2.143 -14.423 1.00 0.00 O ATOM 79 NE2 GLN A 18 11.009 -0.743 -13.166 1.00 0.00 N ATOM 0 H GLN A 18 6.446 0.419 -14.013 1.00 0.00 H new ATOM 0 HA GLN A 18 5.328 -1.880 -12.861 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.682 -2.669 -12.828 1.00 0.00 H new ATOM 0 HB3 GLN A 18 7.318 -1.870 -14.345 1.00 0.00 H new ATOM 0 HG2 GLN A 18 8.327 0.252 -13.483 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.668 -0.524 -11.949 1.00 0.00 H new ATOM 0 HE21 GLN A 18 11.012 0.003 -12.470 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.891 -1.098 -13.536 1.00 0.00 H new ATOM 88 N GLY A 19 6.729 0.206 -10.769 1.00 0.00 N ATOM 89 CA GLY A 19 6.923 0.491 -9.353 1.00 0.00 C ATOM 90 C GLY A 19 7.198 1.973 -9.123 1.00 0.00 C ATOM 91 O GLY A 19 8.137 2.333 -8.423 1.00 0.00 O ATOM 0 H GLY A 19 6.951 0.980 -11.395 1.00 0.00 H new ATOM 0 HA2 GLY A 19 6.036 0.192 -8.794 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.755 -0.100 -8.971 1.00 0.00 H new ATOM 95 N GLU A 20 6.376 2.828 -9.716 1.00 0.00 N ATOM 96 CA GLU A 20 6.548 4.263 -9.566 1.00 0.00 C ATOM 97 C GLU A 20 6.400 4.676 -8.103 1.00 0.00 C ATOM 98 O GLU A 20 6.875 5.736 -7.700 1.00 0.00 O ATOM 99 CB GLU A 20 5.527 5.004 -10.431 1.00 0.00 C ATOM 100 CG GLU A 20 6.264 5.980 -11.344 1.00 0.00 C ATOM 101 CD GLU A 20 5.270 6.756 -12.202 1.00 0.00 C ATOM 102 OE1 GLU A 20 4.684 6.154 -13.086 1.00 0.00 O ATOM 103 OE2 GLU A 20 5.113 7.942 -11.964 1.00 0.00 O ATOM 0 H GLU A 20 5.588 2.553 -10.302 1.00 0.00 H new ATOM 0 HA GLU A 20 7.553 4.528 -9.895 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.951 4.294 -11.025 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.818 5.541 -9.800 1.00 0.00 H new ATOM 0 HG2 GLU A 20 6.856 6.672 -10.745 1.00 0.00 H new ATOM 0 HG3 GLU A 20 6.960 5.436 -11.983 1.00 0.00 H new ATOM 110 N LEU A 21 5.742 3.834 -7.312 1.00 0.00 N ATOM 111 CA LEU A 21 5.551 4.130 -5.897 1.00 0.00 C ATOM 112 C LEU A 21 6.261 3.096 -5.014 1.00 0.00 C ATOM 113 O LEU A 21 6.542 3.354 -3.839 1.00 0.00 O ATOM 114 CB LEU A 21 4.055 4.152 -5.562 1.00 0.00 C ATOM 115 CG LEU A 21 3.499 2.720 -5.571 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.298 2.210 -4.139 1.00 0.00 C ATOM 117 CD2 LEU A 21 2.151 2.698 -6.285 1.00 0.00 C ATOM 0 H LEU A 21 5.336 2.951 -7.622 1.00 0.00 H new ATOM 0 HA LEU A 21 5.985 5.110 -5.697 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.899 4.607 -4.584 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.519 4.764 -6.287 1.00 0.00 H new ATOM 0 HG LEU A 21 4.214 2.079 -6.088 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.904 1.194 -4.167 1.00 0.00 H new ATOM 0 HD12 LEU A 21 4.253 2.214 -3.614 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.594 2.858 -3.617 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.759 1.681 -6.290 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.453 3.354 -5.765 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.277 3.043 -7.311 1.00 0.00 H new ATOM 129 N MET A 22 6.538 1.926 -5.593 1.00 0.00 N ATOM 130 CA MET A 22 7.194 0.839 -4.868 1.00 0.00 C ATOM 131 C MET A 22 8.604 1.211 -4.443 1.00 0.00 C ATOM 132 O MET A 22 8.925 1.210 -3.255 1.00 0.00 O ATOM 133 CB MET A 22 7.230 -0.412 -5.762 1.00 0.00 C ATOM 134 CG MET A 22 8.499 -1.222 -5.497 1.00 0.00 C ATOM 135 SD MET A 22 8.288 -2.908 -6.125 1.00 0.00 S ATOM 136 CE MET A 22 8.407 -2.529 -7.889 1.00 0.00 C ATOM 0 H MET A 22 6.317 1.708 -6.565 1.00 0.00 H new ATOM 0 HA MET A 22 6.622 0.640 -3.962 1.00 0.00 H new ATOM 0 HB2 MET A 22 6.351 -1.028 -5.571 1.00 0.00 H new ATOM 0 HB3 MET A 22 7.191 -0.118 -6.811 1.00 0.00 H new ATOM 0 HG2 MET A 22 9.353 -0.747 -5.981 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.711 -1.245 -4.428 1.00 0.00 H new ATOM 0 HE1 MET A 22 8.777 -3.403 -8.425 1.00 0.00 H new ATOM 0 HE2 MET A 22 7.422 -2.259 -8.270 1.00 0.00 H new ATOM 0 HE3 MET A 22 9.094 -1.696 -8.037 1.00 0.00 H new ATOM 146 N LYS A 23 9.442 1.512 -5.414 1.00 0.00 N ATOM 147 CA LYS A 23 10.818 1.867 -5.125 1.00 0.00 C ATOM 148 C LYS A 23 10.891 3.287 -4.578 1.00 0.00 C ATOM 149 O LYS A 23 11.954 3.903 -4.559 1.00 0.00 O ATOM 150 CB LYS A 23 11.656 1.743 -6.400 1.00 0.00 C ATOM 151 CG LYS A 23 10.987 2.527 -7.535 1.00 0.00 C ATOM 152 CD LYS A 23 10.946 1.670 -8.804 1.00 0.00 C ATOM 153 CE LYS A 23 10.743 2.571 -10.023 1.00 0.00 C ATOM 154 NZ LYS A 23 11.920 3.473 -10.171 1.00 0.00 N ATOM 0 H LYS A 23 9.198 1.518 -6.404 1.00 0.00 H new ATOM 0 HA LYS A 23 11.214 1.187 -4.370 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.662 2.125 -6.225 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.758 0.694 -6.680 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.976 2.813 -7.245 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.536 3.449 -7.725 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.874 1.107 -8.905 1.00 0.00 H new ATOM 0 HD3 LYS A 23 10.137 0.942 -8.738 1.00 0.00 H new ATOM 0 HE2 LYS A 23 10.620 1.965 -10.921 1.00 0.00 H new ATOM 0 HE3 LYS A 23 9.832 3.159 -9.907 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 12.080 3.672 -11.179 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 11.740 4.364 -9.667 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 12.762 3.013 -9.771 1.00 0.00 H new ATOM 168 N LEU A 24 9.743 3.802 -4.140 1.00 0.00 N ATOM 169 CA LEU A 24 9.674 5.151 -3.598 1.00 0.00 C ATOM 170 C LEU A 24 9.390 5.122 -2.109 1.00 0.00 C ATOM 171 O LEU A 24 10.005 5.859 -1.344 1.00 0.00 O ATOM 172 CB LEU A 24 8.564 5.948 -4.275 1.00 0.00 C ATOM 173 CG LEU A 24 8.984 6.371 -5.686 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.212 7.280 -5.611 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.319 5.132 -6.511 1.00 0.00 C ATOM 0 H LEU A 24 8.853 3.304 -4.151 1.00 0.00 H new ATOM 0 HA LEU A 24 10.640 5.622 -3.782 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.656 5.346 -4.325 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.329 6.831 -3.680 1.00 0.00 H new ATOM 0 HG LEU A 24 8.164 6.913 -6.157 1.00 0.00 H new ATOM 0 HD11 LEU A 24 10.506 7.578 -6.617 1.00 0.00 H new ATOM 0 HD12 LEU A 24 9.972 8.168 -5.025 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.034 6.743 -5.137 1.00 0.00 H new ATOM 0 HD21 LEU A 24 9.618 5.433 -7.515 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.137 4.589 -6.037 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.442 4.487 -6.572 1.00 0.00 H new ATOM 187 N ILE A 25 8.431 4.293 -1.703 1.00 0.00 N ATOM 188 CA ILE A 25 8.065 4.232 -0.294 1.00 0.00 C ATOM 189 C ILE A 25 9.288 4.007 0.598 1.00 0.00 C ATOM 190 O ILE A 25 9.511 4.748 1.560 1.00 0.00 O ATOM 191 CB ILE A 25 7.045 3.108 -0.050 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.318 1.932 -0.990 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.626 3.621 -0.299 1.00 0.00 C ATOM 194 CD1 ILE A 25 6.631 0.682 -0.439 1.00 0.00 C ATOM 0 H ILE A 25 7.905 3.669 -2.315 1.00 0.00 H new ATOM 0 HA ILE A 25 7.620 5.193 -0.035 1.00 0.00 H new ATOM 0 HB ILE A 25 7.140 2.779 0.985 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.946 2.156 -1.990 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.391 1.763 -1.079 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.912 2.816 -0.123 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.414 4.448 0.378 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.539 3.964 -1.330 1.00 0.00 H new ATOM 0 HD11 ILE A 25 6.821 -0.161 -1.104 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.024 0.458 0.553 1.00 0.00 H new ATOM 0 HD13 ILE A 25 5.557 0.856 -0.372 1.00 0.00 H new ATOM 206 N LYS A 26 10.079 2.994 0.282 1.00 0.00 N ATOM 207 CA LYS A 26 11.263 2.695 1.089 1.00 0.00 C ATOM 208 C LYS A 26 12.438 3.587 0.713 1.00 0.00 C ATOM 209 O LYS A 26 13.296 3.877 1.536 1.00 0.00 O ATOM 210 CB LYS A 26 11.672 1.229 0.914 1.00 0.00 C ATOM 211 CG LYS A 26 11.383 0.778 -0.522 1.00 0.00 C ATOM 212 CD LYS A 26 12.512 -0.125 -1.020 1.00 0.00 C ATOM 213 CE LYS A 26 13.689 0.741 -1.482 1.00 0.00 C ATOM 214 NZ LYS A 26 14.742 -0.125 -2.081 1.00 0.00 N ATOM 0 H LYS A 26 9.932 2.371 -0.512 1.00 0.00 H new ATOM 0 HA LYS A 26 11.001 2.885 2.130 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.732 1.109 1.136 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.125 0.603 1.619 1.00 0.00 H new ATOM 0 HG2 LYS A 26 10.434 0.243 -0.561 1.00 0.00 H new ATOM 0 HG3 LYS A 26 11.286 1.647 -1.173 1.00 0.00 H new ATOM 0 HD2 LYS A 26 12.832 -0.799 -0.225 1.00 0.00 H new ATOM 0 HD3 LYS A 26 12.159 -0.747 -1.842 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.349 1.475 -2.212 1.00 0.00 H new ATOM 0 HE3 LYS A 26 14.098 1.297 -0.638 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 15.540 0.464 -2.394 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 15.074 -0.809 -1.371 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.348 -0.636 -2.897 1.00 0.00 H new ATOM 228 N GLU A 27 12.467 4.004 -0.536 1.00 0.00 N ATOM 229 CA GLU A 27 13.536 4.856 -1.032 1.00 0.00 C ATOM 230 C GLU A 27 13.408 6.264 -0.475 1.00 0.00 C ATOM 231 O GLU A 27 14.409 6.909 -0.183 1.00 0.00 O ATOM 232 CB GLU A 27 13.515 4.893 -2.558 1.00 0.00 C ATOM 233 CG GLU A 27 14.717 5.682 -3.078 1.00 0.00 C ATOM 234 CD GLU A 27 14.710 5.679 -4.604 1.00 0.00 C ATOM 235 OE1 GLU A 27 15.433 6.473 -5.182 1.00 0.00 O ATOM 236 OE2 GLU A 27 13.980 4.883 -5.172 1.00 0.00 O ATOM 0 H GLU A 27 11.760 3.767 -1.232 1.00 0.00 H new ATOM 0 HA GLU A 27 14.487 4.440 -0.699 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.536 3.878 -2.955 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.590 5.352 -2.906 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.681 6.706 -2.706 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.642 5.241 -2.708 1.00 0.00 H new ATOM 243 N ILE A 28 12.173 6.739 -0.333 1.00 0.00 N ATOM 244 CA ILE A 28 11.949 8.079 0.189 1.00 0.00 C ATOM 245 C ILE A 28 11.925 8.048 1.709 1.00 0.00 C ATOM 246 O ILE A 28 12.445 8.949 2.365 1.00 0.00 O ATOM 247 CB ILE A 28 10.641 8.663 -0.361 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.433 7.901 0.197 1.00 0.00 C ATOM 249 CG2 ILE A 28 10.644 8.551 -1.887 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.783 8.716 1.315 1.00 0.00 C ATOM 0 H ILE A 28 11.325 6.223 -0.569 1.00 0.00 H new ATOM 0 HA ILE A 28 12.768 8.721 -0.135 1.00 0.00 H new ATOM 0 HB ILE A 28 10.568 9.708 -0.059 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.710 7.714 -0.597 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.748 6.929 0.578 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.717 8.964 -2.284 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.491 9.106 -2.291 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.726 7.503 -2.175 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.925 8.172 1.710 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.507 8.881 2.113 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.453 9.677 0.920 1.00 0.00 H new ATOM 262 N VAL A 29 11.331 6.999 2.267 1.00 0.00 N ATOM 263 CA VAL A 29 11.265 6.863 3.708 1.00 0.00 C ATOM 264 C VAL A 29 12.663 6.684 4.291 1.00 0.00 C ATOM 265 O VAL A 29 12.993 7.262 5.327 1.00 0.00 O ATOM 266 CB VAL A 29 10.396 5.663 4.072 1.00 0.00 C ATOM 267 CG1 VAL A 29 10.513 5.389 5.569 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.938 5.965 3.716 1.00 0.00 C ATOM 0 H VAL A 29 10.894 6.240 1.745 1.00 0.00 H new ATOM 0 HA VAL A 29 10.826 7.769 4.126 1.00 0.00 H new ATOM 0 HB VAL A 29 10.730 4.786 3.517 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.893 4.532 5.832 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.552 5.175 5.820 1.00 0.00 H new ATOM 0 HG13 VAL A 29 10.178 6.264 6.126 1.00 0.00 H new ATOM 0 HG21 VAL A 29 8.315 5.109 3.975 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.601 6.840 4.272 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.858 6.161 2.647 1.00 0.00 H new ATOM 278 N GLU A 30 13.480 5.867 3.628 1.00 0.00 N ATOM 279 CA GLU A 30 14.836 5.612 4.108 1.00 0.00 C ATOM 280 C GLU A 30 15.747 6.808 3.853 1.00 0.00 C ATOM 281 O GLU A 30 16.905 6.813 4.272 1.00 0.00 O ATOM 282 CB GLU A 30 15.413 4.369 3.427 1.00 0.00 C ATOM 283 CG GLU A 30 14.645 3.131 3.898 1.00 0.00 C ATOM 284 CD GLU A 30 15.125 1.897 3.140 1.00 0.00 C ATOM 285 OE1 GLU A 30 16.026 2.036 2.330 1.00 0.00 O ATOM 286 OE2 GLU A 30 14.583 0.830 3.382 1.00 0.00 O ATOM 0 H GLU A 30 13.231 5.377 2.769 1.00 0.00 H new ATOM 0 HA GLU A 30 14.783 5.444 5.184 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.339 4.466 2.344 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.471 4.267 3.667 1.00 0.00 H new ATOM 0 HG2 GLU A 30 14.790 2.989 4.969 1.00 0.00 H new ATOM 0 HG3 GLU A 30 13.576 3.273 3.737 1.00 0.00 H new ATOM 293 N ASN A 31 15.228 7.815 3.161 1.00 0.00 N ATOM 294 CA ASN A 31 16.025 9.000 2.862 1.00 0.00 C ATOM 295 C ASN A 31 15.659 10.148 3.792 1.00 0.00 C ATOM 296 O ASN A 31 16.358 11.159 3.853 1.00 0.00 O ATOM 297 CB ASN A 31 15.802 9.436 1.415 1.00 0.00 C ATOM 298 CG ASN A 31 17.115 9.910 0.807 1.00 0.00 C ATOM 299 OD1 ASN A 31 17.198 11.026 0.295 1.00 0.00 O ATOM 300 ND2 ASN A 31 18.152 9.121 0.835 1.00 0.00 N ATOM 0 H ASN A 31 14.274 7.837 2.801 1.00 0.00 H new ATOM 0 HA ASN A 31 17.074 8.744 3.010 1.00 0.00 H new ATOM 0 HB2 ASN A 31 15.401 8.606 0.834 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.064 10.237 1.377 1.00 0.00 H new ATOM 0 HD21 ASN A 31 19.037 9.428 0.431 1.00 0.00 H new ATOM 0 HD22 ASN A 31 18.078 8.197 1.260 1.00 0.00 H new ATOM 307 N GLU A 32 14.553 9.991 4.503 1.00 0.00 N ATOM 308 CA GLU A 32 14.090 11.024 5.415 1.00 0.00 C ATOM 309 C GLU A 32 14.546 10.749 6.835 1.00 0.00 C ATOM 310 O GLU A 32 15.722 10.915 7.161 1.00 0.00 O ATOM 311 CB GLU A 32 12.570 11.087 5.367 1.00 0.00 C ATOM 312 CG GLU A 32 12.119 11.656 4.021 1.00 0.00 C ATOM 313 CD GLU A 32 12.552 13.113 3.903 1.00 0.00 C ATOM 314 OE1 GLU A 32 12.643 13.596 2.786 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.792 13.725 4.931 1.00 0.00 O ATOM 0 H GLU A 32 13.961 9.161 4.466 1.00 0.00 H new ATOM 0 HA GLU A 32 14.516 11.978 5.104 1.00 0.00 H new ATOM 0 HB2 GLU A 32 12.151 10.091 5.510 1.00 0.00 H new ATOM 0 HB3 GLU A 32 12.197 11.710 6.180 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.549 11.073 3.207 1.00 0.00 H new ATOM 0 HG3 GLU A 32 11.035 11.581 3.929 1.00 0.00 H new ATOM 322 N ASP A 33 13.614 10.327 7.679 1.00 0.00 N ATOM 323 CA ASP A 33 13.948 10.036 9.058 1.00 0.00 C ATOM 324 C ASP A 33 13.770 8.555 9.336 1.00 0.00 C ATOM 325 O ASP A 33 12.657 8.078 9.557 1.00 0.00 O ATOM 326 CB ASP A 33 13.060 10.847 10.001 1.00 0.00 C ATOM 327 CG ASP A 33 13.435 12.324 9.927 1.00 0.00 C ATOM 328 OD1 ASP A 33 12.726 13.124 10.514 1.00 0.00 O ATOM 329 OD2 ASP A 33 14.424 12.632 9.284 1.00 0.00 O ATOM 0 H ASP A 33 12.635 10.181 7.434 1.00 0.00 H new ATOM 0 HA ASP A 33 14.989 10.310 9.228 1.00 0.00 H new ATOM 0 HB2 ASP A 33 12.012 10.715 9.731 1.00 0.00 H new ATOM 0 HB3 ASP A 33 13.174 10.485 11.023 1.00 0.00 H new ATOM 334 N LYS A 34 14.879 7.837 9.330 1.00 0.00 N ATOM 335 CA LYS A 34 14.848 6.404 9.590 1.00 0.00 C ATOM 336 C LYS A 34 14.330 6.146 11.001 1.00 0.00 C ATOM 337 O LYS A 34 13.584 5.196 11.238 1.00 0.00 O ATOM 338 CB LYS A 34 16.251 5.814 9.435 1.00 0.00 C ATOM 339 CG LYS A 34 16.665 5.872 7.963 1.00 0.00 C ATOM 340 CD LYS A 34 18.063 5.275 7.797 1.00 0.00 C ATOM 341 CE LYS A 34 18.469 5.331 6.323 1.00 0.00 C ATOM 342 NZ LYS A 34 19.838 4.767 6.161 1.00 0.00 N ATOM 0 H LYS A 34 15.808 8.217 9.149 1.00 0.00 H new ATOM 0 HA LYS A 34 14.182 5.927 8.872 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.961 6.370 10.047 1.00 0.00 H new ATOM 0 HB3 LYS A 34 16.265 4.783 9.788 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.949 5.322 7.352 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.656 6.904 7.613 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.780 5.827 8.404 1.00 0.00 H new ATOM 0 HD3 LYS A 34 18.074 4.244 8.149 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.759 4.768 5.718 1.00 0.00 H new ATOM 0 HE3 LYS A 34 18.444 6.361 5.967 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 20.113 4.806 5.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 20.511 5.322 6.726 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 19.847 3.779 6.485 1.00 0.00 H new ATOM 356 N ARG A 35 14.735 7.004 11.928 1.00 0.00 N ATOM 357 CA ARG A 35 14.317 6.879 13.319 1.00 0.00 C ATOM 358 C ARG A 35 12.845 7.258 13.486 1.00 0.00 C ATOM 359 O ARG A 35 12.346 7.358 14.607 1.00 0.00 O ATOM 360 CB ARG A 35 15.180 7.787 14.193 1.00 0.00 C ATOM 361 CG ARG A 35 14.912 9.246 13.827 1.00 0.00 C ATOM 362 CD ARG A 35 16.237 9.934 13.513 1.00 0.00 C ATOM 363 NE ARG A 35 17.093 9.941 14.694 1.00 0.00 N ATOM 364 CZ ARG A 35 16.958 10.868 15.638 1.00 0.00 C ATOM 365 NH1 ARG A 35 16.052 11.799 15.514 1.00 0.00 N ATOM 366 NH2 ARG A 35 17.733 10.848 16.688 1.00 0.00 N ATOM 0 H ARG A 35 15.353 7.794 11.742 1.00 0.00 H new ATOM 0 HA ARG A 35 14.441 5.840 13.624 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.955 7.617 15.246 1.00 0.00 H new ATOM 0 HB3 ARG A 35 16.235 7.552 14.050 1.00 0.00 H new ATOM 0 HG2 ARG A 35 14.246 9.301 12.966 1.00 0.00 H new ATOM 0 HG3 ARG A 35 14.410 9.754 14.651 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.738 9.417 12.695 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.055 10.956 13.181 1.00 0.00 H new ATOM 0 HE ARG A 35 17.808 9.221 14.798 1.00 0.00 H new ATOM 0 HH11 ARG A 35 15.447 11.816 14.693 1.00 0.00 H new ATOM 0 HH12 ARG A 35 15.949 12.510 16.238 1.00 0.00 H new ATOM 0 HH21 ARG A 35 18.442 10.121 16.785 1.00 0.00 H new ATOM 0 HH22 ARG A 35 17.629 11.559 17.412 1.00 0.00 H new ATOM 380 N LYS A 36 12.155 7.471 12.368 1.00 0.00 N ATOM 381 CA LYS A 36 10.744 7.841 12.411 1.00 0.00 C ATOM 382 C LYS A 36 10.081 7.485 11.092 1.00 0.00 C ATOM 383 O LYS A 36 9.863 8.347 10.240 1.00 0.00 O ATOM 384 CB LYS A 36 10.597 9.340 12.669 1.00 0.00 C ATOM 385 CG LYS A 36 11.039 9.663 14.097 1.00 0.00 C ATOM 386 CD LYS A 36 10.500 11.039 14.495 1.00 0.00 C ATOM 387 CE LYS A 36 11.066 12.099 13.549 1.00 0.00 C ATOM 388 NZ LYS A 36 10.067 12.400 12.484 1.00 0.00 N ATOM 0 H LYS A 36 12.546 7.394 11.429 1.00 0.00 H new ATOM 0 HA LYS A 36 10.262 7.293 13.221 1.00 0.00 H new ATOM 0 HB2 LYS A 36 11.199 9.902 11.956 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.561 9.644 12.521 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.670 8.902 14.785 1.00 0.00 H new ATOM 0 HG3 LYS A 36 12.127 9.653 14.164 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.411 11.042 14.452 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.779 11.267 15.524 1.00 0.00 H new ATOM 0 HE2 LYS A 36 11.306 13.006 14.104 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.994 11.744 13.102 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 10.311 11.875 11.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 9.120 12.116 12.806 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.072 13.420 12.282 1.00 0.00 H new ATOM 402 N PRO A 37 9.781 6.234 10.907 1.00 0.00 N ATOM 403 CA PRO A 37 9.153 5.731 9.663 1.00 0.00 C ATOM 404 C PRO A 37 7.759 6.310 9.438 1.00 0.00 C ATOM 405 O PRO A 37 7.055 6.644 10.391 1.00 0.00 O ATOM 406 CB PRO A 37 9.090 4.217 9.848 1.00 0.00 C ATOM 407 CG PRO A 37 9.978 3.910 10.998 1.00 0.00 C ATOM 408 CD PRO A 37 10.003 5.155 11.867 1.00 0.00 C ATOM 0 HA PRO A 37 9.726 6.026 8.784 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.069 3.890 10.045 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.423 3.699 8.948 1.00 0.00 H new ATOM 0 HG2 PRO A 37 9.605 3.053 11.559 1.00 0.00 H new ATOM 0 HG3 PRO A 37 10.981 3.655 10.656 1.00 0.00 H new ATOM 0 HD2 PRO A 37 9.226 5.129 12.631 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.956 5.266 12.385 1.00 0.00 H new ATOM 416 N TYR A 38 7.363 6.420 8.175 1.00 0.00 N ATOM 417 CA TYR A 38 6.048 6.953 7.840 1.00 0.00 C ATOM 418 C TYR A 38 4.989 5.870 8.006 1.00 0.00 C ATOM 419 O TYR A 38 5.292 4.753 8.426 1.00 0.00 O ATOM 420 CB TYR A 38 6.034 7.465 6.396 1.00 0.00 C ATOM 421 CG TYR A 38 6.990 8.627 6.269 1.00 0.00 C ATOM 422 CD1 TYR A 38 6.501 9.920 6.043 1.00 0.00 C ATOM 423 CD2 TYR A 38 8.369 8.411 6.384 1.00 0.00 C ATOM 424 CE1 TYR A 38 7.392 10.994 5.934 1.00 0.00 C ATOM 425 CE2 TYR A 38 9.256 9.480 6.274 1.00 0.00 C ATOM 426 CZ TYR A 38 8.771 10.774 6.049 1.00 0.00 C ATOM 427 OH TYR A 38 9.650 11.831 5.942 1.00 0.00 O ATOM 0 H TYR A 38 7.929 6.149 7.371 1.00 0.00 H new ATOM 0 HA TYR A 38 5.827 7.781 8.514 1.00 0.00 H new ATOM 0 HB2 TYR A 38 6.321 6.666 5.712 1.00 0.00 H new ATOM 0 HB3 TYR A 38 5.027 7.776 6.118 1.00 0.00 H new ATOM 0 HD1 TYR A 38 5.438 10.088 5.953 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.746 7.414 6.558 1.00 0.00 H new ATOM 0 HE1 TYR A 38 7.017 11.992 5.761 1.00 0.00 H new ATOM 0 HE2 TYR A 38 10.319 9.310 6.362 1.00 0.00 H new ATOM 0 HH TYR A 38 10.050 12.014 6.818 1.00 0.00 H new ATOM 437 N SER A 39 3.750 6.200 7.666 1.00 0.00 N ATOM 438 CA SER A 39 2.659 5.242 7.774 1.00 0.00 C ATOM 439 C SER A 39 1.912 5.182 6.457 1.00 0.00 C ATOM 440 O SER A 39 1.641 6.217 5.862 1.00 0.00 O ATOM 441 CB SER A 39 1.704 5.659 8.889 1.00 0.00 C ATOM 442 OG SER A 39 1.497 7.065 8.830 1.00 0.00 O ATOM 0 H SER A 39 3.477 7.118 7.315 1.00 0.00 H new ATOM 0 HA SER A 39 3.066 4.259 8.009 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.754 5.135 8.784 1.00 0.00 H new ATOM 0 HB3 SER A 39 2.116 5.381 9.859 1.00 0.00 H new ATOM 0 HG SER A 39 0.883 7.335 9.544 1.00 0.00 H new ATOM 448 N ASP A 40 1.595 3.969 6.006 1.00 0.00 N ATOM 449 CA ASP A 40 0.895 3.784 4.741 1.00 0.00 C ATOM 450 C ASP A 40 0.067 5.013 4.379 1.00 0.00 C ATOM 451 O ASP A 40 0.143 5.516 3.261 1.00 0.00 O ATOM 452 CB ASP A 40 -0.007 2.558 4.828 1.00 0.00 C ATOM 453 CG ASP A 40 -0.942 2.675 6.025 1.00 0.00 C ATOM 454 OD1 ASP A 40 -1.874 1.892 6.101 1.00 0.00 O ATOM 455 OD2 ASP A 40 -0.710 3.542 6.851 1.00 0.00 O ATOM 0 H ASP A 40 1.812 3.103 6.499 1.00 0.00 H new ATOM 0 HA ASP A 40 1.639 3.638 3.958 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.589 2.460 3.911 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.600 1.657 4.918 1.00 0.00 H new ATOM 460 N GLN A 41 -0.723 5.496 5.328 1.00 0.00 N ATOM 461 CA GLN A 41 -1.556 6.662 5.086 1.00 0.00 C ATOM 462 C GLN A 41 -0.712 7.895 4.771 1.00 0.00 C ATOM 463 O GLN A 41 -1.005 8.633 3.827 1.00 0.00 O ATOM 464 CB GLN A 41 -2.423 6.936 6.319 1.00 0.00 C ATOM 465 CG GLN A 41 -3.106 8.293 6.166 1.00 0.00 C ATOM 466 CD GLN A 41 -3.813 8.369 4.818 1.00 0.00 C ATOM 467 OE1 GLN A 41 -4.825 7.701 4.606 1.00 0.00 O ATOM 468 NE2 GLN A 41 -3.319 9.130 3.881 1.00 0.00 N ATOM 0 H GLN A 41 -0.803 5.101 6.265 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.188 6.454 4.223 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.170 6.151 6.434 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.809 6.925 7.219 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.825 8.441 6.972 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -2.369 9.092 6.245 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.480 9.682 4.061 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -3.771 9.173 2.968 1.00 0.00 H new ATOM 477 N GLU A 42 0.321 8.128 5.569 1.00 0.00 N ATOM 478 CA GLU A 42 1.167 9.288 5.368 1.00 0.00 C ATOM 479 C GLU A 42 1.956 9.199 4.071 1.00 0.00 C ATOM 480 O GLU A 42 1.971 10.138 3.284 1.00 0.00 O ATOM 481 CB GLU A 42 2.136 9.414 6.537 1.00 0.00 C ATOM 482 CG GLU A 42 1.375 9.792 7.809 1.00 0.00 C ATOM 483 CD GLU A 42 2.329 9.790 8.999 1.00 0.00 C ATOM 484 OE1 GLU A 42 3.495 9.488 8.799 1.00 0.00 O ATOM 485 OE2 GLU A 42 1.882 10.090 10.093 1.00 0.00 O ATOM 0 H GLU A 42 0.589 7.533 6.353 1.00 0.00 H new ATOM 0 HA GLU A 42 0.522 10.164 5.308 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.664 8.472 6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.889 10.170 6.316 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.923 10.777 7.695 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.562 9.087 7.981 1.00 0.00 H new ATOM 492 N ILE A 43 2.602 8.068 3.858 1.00 0.00 N ATOM 493 CA ILE A 43 3.401 7.864 2.653 1.00 0.00 C ATOM 494 C ILE A 43 2.535 8.051 1.433 1.00 0.00 C ATOM 495 O ILE A 43 2.942 8.664 0.451 1.00 0.00 O ATOM 496 CB ILE A 43 4.002 6.457 2.632 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.540 5.697 3.869 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.530 6.547 2.628 1.00 0.00 C ATOM 499 CD1 ILE A 43 4.121 4.283 3.862 1.00 0.00 C ATOM 0 H ILE A 43 2.593 7.275 4.499 1.00 0.00 H new ATOM 0 HA ILE A 43 4.211 8.593 2.650 1.00 0.00 H new ATOM 0 HB ILE A 43 3.672 5.934 1.734 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.856 6.224 4.769 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.451 5.651 3.892 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.954 5.543 2.613 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.860 7.093 1.744 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.866 7.069 3.524 1.00 0.00 H new ATOM 0 HD11 ILE A 43 3.785 3.747 4.750 1.00 0.00 H new ATOM 0 HD12 ILE A 43 3.783 3.755 2.970 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.210 4.337 3.861 1.00 0.00 H new ATOM 511 N ALA A 44 1.331 7.530 1.513 1.00 0.00 N ATOM 512 CA ALA A 44 0.395 7.652 0.407 1.00 0.00 C ATOM 513 C ALA A 44 0.002 9.108 0.224 1.00 0.00 C ATOM 514 O ALA A 44 -0.220 9.569 -0.897 1.00 0.00 O ATOM 515 CB ALA A 44 -0.853 6.810 0.678 1.00 0.00 C ATOM 0 H ALA A 44 0.975 7.021 2.322 1.00 0.00 H new ATOM 0 HA ALA A 44 0.875 7.291 -0.503 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.547 6.909 -0.157 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.569 5.764 0.791 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.334 7.156 1.593 1.00 0.00 H new ATOM 521 N ASN A 45 -0.105 9.821 1.338 1.00 0.00 N ATOM 522 CA ASN A 45 -0.502 11.230 1.290 1.00 0.00 C ATOM 523 C ASN A 45 0.539 12.099 0.595 1.00 0.00 C ATOM 524 O ASN A 45 0.212 12.887 -0.290 1.00 0.00 O ATOM 525 CB ASN A 45 -0.727 11.755 2.707 1.00 0.00 C ATOM 526 CG ASN A 45 -1.159 13.217 2.652 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.932 13.603 1.775 1.00 0.00 O ATOM 528 ND2 ASN A 45 -0.704 14.060 3.540 1.00 0.00 N ATOM 0 H ASN A 45 0.074 9.458 2.274 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.425 11.285 0.713 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.489 11.159 3.209 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.189 11.658 3.291 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.989 15.039 3.507 1.00 0.00 H new ATOM 0 HD22 ASN A 45 -0.064 13.739 4.266 1.00 0.00 H new ATOM 535 N ILE A 46 1.787 11.950 0.997 1.00 0.00 N ATOM 536 CA ILE A 46 2.875 12.719 0.410 1.00 0.00 C ATOM 537 C ILE A 46 3.067 12.318 -1.042 1.00 0.00 C ATOM 538 O ILE A 46 3.311 13.154 -1.905 1.00 0.00 O ATOM 539 CB ILE A 46 4.160 12.482 1.193 1.00 0.00 C ATOM 540 CG1 ILE A 46 3.908 12.787 2.671 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.256 13.409 0.669 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.484 11.665 3.526 1.00 0.00 C ATOM 0 H ILE A 46 2.076 11.302 1.730 1.00 0.00 H new ATOM 0 HA ILE A 46 2.626 13.779 0.454 1.00 0.00 H new ATOM 0 HB ILE A 46 4.474 11.445 1.075 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.368 13.737 2.941 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.838 12.887 2.856 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.175 13.239 1.230 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.432 13.204 -0.387 1.00 0.00 H new ATOM 0 HG23 ILE A 46 4.944 14.446 0.790 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.305 11.882 4.579 1.00 0.00 H new ATOM 0 HD12 ILE A 46 4.003 10.723 3.262 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.557 11.587 3.349 1.00 0.00 H new ATOM 554 N LEU A 47 2.951 11.022 -1.292 1.00 0.00 N ATOM 555 CA LEU A 47 3.112 10.480 -2.632 1.00 0.00 C ATOM 556 C LEU A 47 2.080 11.065 -3.578 1.00 0.00 C ATOM 557 O LEU A 47 2.344 11.232 -4.769 1.00 0.00 O ATOM 558 CB LEU A 47 2.975 8.956 -2.596 1.00 0.00 C ATOM 559 CG LEU A 47 4.352 8.287 -2.472 1.00 0.00 C ATOM 560 CD1 LEU A 47 5.241 9.033 -1.471 1.00 0.00 C ATOM 561 CD2 LEU A 47 4.160 6.842 -2.008 1.00 0.00 C ATOM 0 H LEU A 47 2.745 10.323 -0.579 1.00 0.00 H new ATOM 0 HA LEU A 47 4.105 10.748 -2.994 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.346 8.663 -1.755 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.478 8.610 -3.502 1.00 0.00 H new ATOM 0 HG LEU A 47 4.843 8.312 -3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.209 8.537 -1.404 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.382 10.061 -1.805 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.765 9.033 -0.491 1.00 0.00 H new ATOM 0 HD21 LEU A 47 5.132 6.357 -1.917 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.658 6.834 -1.040 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.553 6.304 -2.736 1.00 0.00 H new ATOM 573 N LYS A 48 0.910 11.373 -3.052 1.00 0.00 N ATOM 574 CA LYS A 48 -0.142 11.937 -3.886 1.00 0.00 C ATOM 575 C LYS A 48 0.145 13.403 -4.193 1.00 0.00 C ATOM 576 O LYS A 48 -0.503 14.003 -5.051 1.00 0.00 O ATOM 577 CB LYS A 48 -1.502 11.796 -3.191 1.00 0.00 C ATOM 578 CG LYS A 48 -1.926 13.136 -2.580 1.00 0.00 C ATOM 579 CD LYS A 48 -3.116 12.915 -1.644 1.00 0.00 C ATOM 580 CE LYS A 48 -4.377 12.626 -2.463 1.00 0.00 C ATOM 581 NZ LYS A 48 -5.582 12.797 -1.601 1.00 0.00 N ATOM 0 H LYS A 48 0.663 11.247 -2.070 1.00 0.00 H new ATOM 0 HA LYS A 48 -0.169 11.387 -4.827 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -2.252 11.461 -3.908 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.444 11.035 -2.412 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -1.094 13.577 -2.031 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -2.195 13.839 -3.369 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -2.911 12.083 -0.971 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -3.270 13.797 -1.023 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -4.430 13.300 -3.318 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -4.341 11.611 -2.859 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -6.438 12.601 -2.158 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -5.532 12.137 -0.799 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -5.618 13.773 -1.244 1.00 0.00 H new ATOM 595 N GLU A 49 1.112 13.979 -3.484 1.00 0.00 N ATOM 596 CA GLU A 49 1.458 15.378 -3.694 1.00 0.00 C ATOM 597 C GLU A 49 2.506 15.518 -4.797 1.00 0.00 C ATOM 598 O GLU A 49 2.693 16.601 -5.351 1.00 0.00 O ATOM 599 CB GLU A 49 2.002 15.972 -2.391 1.00 0.00 C ATOM 600 CG GLU A 49 0.894 15.985 -1.334 1.00 0.00 C ATOM 601 CD GLU A 49 1.439 16.516 -0.012 1.00 0.00 C ATOM 602 OE1 GLU A 49 2.604 16.872 0.025 1.00 0.00 O ATOM 603 OE2 GLU A 49 0.682 16.554 0.945 1.00 0.00 O ATOM 0 H GLU A 49 1.663 13.504 -2.768 1.00 0.00 H new ATOM 0 HA GLU A 49 0.560 15.916 -3.999 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.850 15.385 -2.037 1.00 0.00 H new ATOM 0 HB3 GLU A 49 2.366 16.985 -2.565 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.066 16.608 -1.672 1.00 0.00 H new ATOM 0 HG3 GLU A 49 0.500 14.978 -1.196 1.00 0.00 H new ATOM 610 N LYS A 50 3.202 14.424 -5.093 1.00 0.00 N ATOM 611 CA LYS A 50 4.247 14.441 -6.108 1.00 0.00 C ATOM 612 C LYS A 50 3.656 14.160 -7.474 1.00 0.00 C ATOM 613 O LYS A 50 3.613 15.028 -8.346 1.00 0.00 O ATOM 614 CB LYS A 50 5.266 13.351 -5.796 1.00 0.00 C ATOM 615 CG LYS A 50 5.507 13.286 -4.291 1.00 0.00 C ATOM 616 CD LYS A 50 6.334 14.482 -3.817 1.00 0.00 C ATOM 617 CE LYS A 50 6.182 14.606 -2.304 1.00 0.00 C ATOM 618 NZ LYS A 50 7.284 15.443 -1.750 1.00 0.00 N ATOM 0 H LYS A 50 3.061 13.518 -4.645 1.00 0.00 H new ATOM 0 HA LYS A 50 4.720 15.423 -6.107 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.905 12.388 -6.158 1.00 0.00 H new ATOM 0 HB3 LYS A 50 6.202 13.556 -6.315 1.00 0.00 H new ATOM 0 HG2 LYS A 50 4.552 13.269 -3.766 1.00 0.00 H new ATOM 0 HG3 LYS A 50 6.024 12.360 -4.041 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.382 14.347 -4.083 1.00 0.00 H new ATOM 0 HD3 LYS A 50 5.996 15.395 -4.308 1.00 0.00 H new ATOM 0 HE2 LYS A 50 5.218 15.053 -2.062 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.199 13.617 -1.846 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 7.174 15.523 -0.719 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.199 15.000 -1.967 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 7.248 16.391 -2.177 1.00 0.00 H new ATOM 632 N GLY A 51 3.211 12.927 -7.649 1.00 0.00 N ATOM 633 CA GLY A 51 2.626 12.516 -8.919 1.00 0.00 C ATOM 634 C GLY A 51 2.387 11.014 -8.953 1.00 0.00 C ATOM 635 O GLY A 51 2.407 10.397 -10.019 1.00 0.00 O ATOM 0 H GLY A 51 3.242 12.198 -6.937 1.00 0.00 H new ATOM 0 HA2 GLY A 51 1.683 13.041 -9.075 1.00 0.00 H new ATOM 0 HA3 GLY A 51 3.288 12.800 -9.737 1.00 0.00 H new ATOM 639 N PHE A 52 2.148 10.430 -7.785 1.00 0.00 N ATOM 640 CA PHE A 52 1.891 9.001 -7.706 1.00 0.00 C ATOM 641 C PHE A 52 0.409 8.768 -7.450 1.00 0.00 C ATOM 642 O PHE A 52 -0.096 7.663 -7.649 1.00 0.00 O ATOM 643 CB PHE A 52 2.698 8.382 -6.569 1.00 0.00 C ATOM 644 CG PHE A 52 4.168 8.653 -6.769 1.00 0.00 C ATOM 645 CD1 PHE A 52 4.828 9.554 -5.928 1.00 0.00 C ATOM 646 CD2 PHE A 52 4.872 8.006 -7.791 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.192 9.809 -6.108 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.234 8.260 -7.972 1.00 0.00 C ATOM 649 CZ PHE A 52 6.895 9.162 -7.130 1.00 0.00 C ATOM 0 H PHE A 52 2.127 10.919 -6.890 1.00 0.00 H new ATOM 0 HA PHE A 52 2.185 8.537 -8.647 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.371 8.794 -5.614 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.520 7.307 -6.530 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.285 10.053 -5.139 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.362 7.310 -8.440 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.702 10.505 -5.458 1.00 0.00 H new ATOM 0 HE2 PHE A 52 6.777 7.761 -8.761 1.00 0.00 H new ATOM 0 HZ PHE A 52 7.948 9.358 -7.269 1.00 0.00 H new ATOM 659 N LYS A 53 -0.275 9.827 -7.012 1.00 0.00 N ATOM 660 CA LYS A 53 -1.704 9.755 -6.728 1.00 0.00 C ATOM 661 C LYS A 53 -2.096 8.346 -6.294 1.00 0.00 C ATOM 662 O LYS A 53 -3.141 7.830 -6.690 1.00 0.00 O ATOM 663 CB LYS A 53 -2.504 10.165 -7.967 1.00 0.00 C ATOM 664 CG LYS A 53 -1.742 9.759 -9.230 1.00 0.00 C ATOM 665 CD LYS A 53 -2.645 9.948 -10.446 1.00 0.00 C ATOM 666 CE LYS A 53 -3.458 8.673 -10.661 1.00 0.00 C ATOM 667 NZ LYS A 53 -4.690 8.991 -11.437 1.00 0.00 N ATOM 0 H LYS A 53 0.141 10.744 -6.847 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.931 10.442 -5.913 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.484 9.688 -7.953 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.673 11.242 -7.963 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.841 10.363 -9.335 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.423 8.719 -9.158 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -3.310 10.798 -10.293 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -2.046 10.167 -11.330 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.860 7.934 -11.195 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.725 8.233 -9.700 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.243 8.122 -11.583 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -5.263 9.682 -10.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.425 9.392 -12.360 1.00 0.00 H new ATOM 681 N VAL A 54 -1.247 7.722 -5.485 1.00 0.00 N ATOM 682 CA VAL A 54 -1.526 6.369 -5.023 1.00 0.00 C ATOM 683 C VAL A 54 -2.355 6.392 -3.740 1.00 0.00 C ATOM 684 O VAL A 54 -2.418 7.406 -3.044 1.00 0.00 O ATOM 685 CB VAL A 54 -0.219 5.605 -4.802 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.720 6.423 -3.920 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.524 4.265 -4.130 1.00 0.00 C ATOM 0 H VAL A 54 -0.375 8.123 -5.141 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.105 5.857 -5.791 1.00 0.00 H new ATOM 0 HB VAL A 54 0.264 5.429 -5.763 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.648 5.872 -3.768 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.938 7.374 -4.405 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.245 6.608 -2.956 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.405 3.718 -3.971 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.010 4.441 -3.170 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.185 3.680 -4.769 1.00 0.00 H new ATOM 697 N ALA A 55 -3.003 5.268 -3.449 1.00 0.00 N ATOM 698 CA ALA A 55 -3.846 5.153 -2.268 1.00 0.00 C ATOM 699 C ALA A 55 -3.174 4.303 -1.194 1.00 0.00 C ATOM 700 O ALA A 55 -2.215 3.571 -1.464 1.00 0.00 O ATOM 701 CB ALA A 55 -5.189 4.526 -2.646 1.00 0.00 C ATOM 0 H ALA A 55 -2.959 4.423 -4.018 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.006 6.154 -1.868 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -5.815 4.443 -1.757 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.689 5.153 -3.384 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.022 3.534 -3.066 1.00 0.00 H new ATOM 707 N ARG A 56 -3.686 4.417 0.024 1.00 0.00 N ATOM 708 CA ARG A 56 -3.139 3.675 1.152 1.00 0.00 C ATOM 709 C ARG A 56 -3.285 2.176 0.933 1.00 0.00 C ATOM 710 O ARG A 56 -2.541 1.378 1.495 1.00 0.00 O ATOM 711 CB ARG A 56 -3.874 4.066 2.434 1.00 0.00 C ATOM 712 CG ARG A 56 -3.069 3.610 3.652 1.00 0.00 C ATOM 713 CD ARG A 56 -3.883 3.842 4.925 1.00 0.00 C ATOM 714 NE ARG A 56 -4.997 2.905 4.986 1.00 0.00 N ATOM 715 CZ ARG A 56 -5.897 2.974 5.961 1.00 0.00 C ATOM 716 NH1 ARG A 56 -5.788 3.892 6.883 1.00 0.00 N ATOM 717 NH2 ARG A 56 -6.885 2.123 6.000 1.00 0.00 N ATOM 0 H ARG A 56 -4.479 5.016 0.256 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.080 3.919 1.240 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -4.019 5.146 2.466 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -4.864 3.611 2.450 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.816 2.554 3.558 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -2.129 4.159 3.705 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -3.246 3.719 5.801 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.257 4.866 4.945 1.00 0.00 H new ATOM 0 HE ARG A 56 -5.087 2.185 4.269 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -5.013 4.555 6.854 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -6.478 3.947 7.632 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -6.967 1.404 5.282 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.575 2.177 6.749 1.00 0.00 H new ATOM 731 N ARG A 57 -4.264 1.810 0.125 1.00 0.00 N ATOM 732 CA ARG A 57 -4.535 0.415 -0.170 1.00 0.00 C ATOM 733 C ARG A 57 -3.400 -0.222 -0.956 1.00 0.00 C ATOM 734 O ARG A 57 -3.037 -1.372 -0.715 1.00 0.00 O ATOM 735 CB ARG A 57 -5.827 0.332 -0.975 1.00 0.00 C ATOM 736 CG ARG A 57 -7.021 0.500 -0.034 1.00 0.00 C ATOM 737 CD ARG A 57 -8.050 1.435 -0.669 1.00 0.00 C ATOM 738 NE ARG A 57 -7.549 2.804 -0.648 1.00 0.00 N ATOM 739 CZ ARG A 57 -8.363 3.837 -0.831 1.00 0.00 C ATOM 740 NH1 ARG A 57 -9.634 3.636 -1.045 1.00 0.00 N ATOM 741 NH2 ARG A 57 -7.890 5.054 -0.793 1.00 0.00 N ATOM 0 H ARG A 57 -4.889 2.466 -0.342 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.631 -0.129 0.769 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -5.842 1.107 -1.742 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -5.887 -0.627 -1.490 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -7.474 -0.470 0.171 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -6.689 0.905 0.922 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.251 1.127 -1.695 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -8.994 1.375 -0.127 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.555 2.971 -0.490 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -10.003 2.685 -1.072 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -10.259 4.430 -1.186 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -6.896 5.210 -0.623 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -8.514 5.848 -0.933 1.00 0.00 H new ATOM 755 N THR A 58 -2.852 0.521 -1.906 1.00 0.00 N ATOM 756 CA THR A 58 -1.783 0.006 -2.720 1.00 0.00 C ATOM 757 C THR A 58 -0.467 0.124 -1.992 1.00 0.00 C ATOM 758 O THR A 58 0.372 -0.775 -2.027 1.00 0.00 O ATOM 759 CB THR A 58 -1.696 0.808 -4.008 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.003 1.123 -4.454 1.00 0.00 O ATOM 761 CG2 THR A 58 -0.972 -0.006 -5.075 1.00 0.00 C ATOM 0 H THR A 58 -3.134 1.476 -2.125 1.00 0.00 H new ATOM 0 HA THR A 58 -1.986 -1.042 -2.938 1.00 0.00 H new ATOM 0 HB THR A 58 -1.142 1.729 -3.825 1.00 0.00 H new ATOM 0 HG1 THR A 58 -2.949 1.642 -5.284 1.00 0.00 H new ATOM 0 HG21 THR A 58 -0.912 0.573 -5.996 1.00 0.00 H new ATOM 0 HG22 THR A 58 0.034 -0.244 -4.730 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.520 -0.930 -5.262 1.00 0.00 H new ATOM 769 N VAL A 59 -0.288 1.273 -1.363 1.00 0.00 N ATOM 770 CA VAL A 59 0.938 1.554 -0.661 1.00 0.00 C ATOM 771 C VAL A 59 1.131 0.581 0.500 1.00 0.00 C ATOM 772 O VAL A 59 2.254 0.194 0.825 1.00 0.00 O ATOM 773 CB VAL A 59 0.915 2.996 -0.147 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.391 3.031 1.287 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.330 3.579 -0.191 1.00 0.00 C ATOM 0 H VAL A 59 -0.980 2.022 -1.328 1.00 0.00 H new ATOM 0 HA VAL A 59 1.774 1.430 -1.349 1.00 0.00 H new ATOM 0 HB VAL A 59 0.257 3.590 -0.781 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.378 4.061 1.645 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.620 2.624 1.315 1.00 0.00 H new ATOM 0 HG13 VAL A 59 1.040 2.433 1.926 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.312 4.606 0.175 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.990 2.981 0.438 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.697 3.566 -1.217 1.00 0.00 H new ATOM 785 N ALA A 60 0.022 0.195 1.115 1.00 0.00 N ATOM 786 CA ALA A 60 0.048 -0.728 2.238 1.00 0.00 C ATOM 787 C ALA A 60 0.390 -2.132 1.767 1.00 0.00 C ATOM 788 O ALA A 60 1.023 -2.909 2.481 1.00 0.00 O ATOM 789 CB ALA A 60 -1.310 -0.735 2.947 1.00 0.00 C ATOM 0 H ALA A 60 -0.912 0.510 0.852 1.00 0.00 H new ATOM 0 HA ALA A 60 0.815 -0.397 2.938 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.279 -1.430 3.786 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.534 0.267 3.313 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.085 -1.047 2.246 1.00 0.00 H new ATOM 795 N LYS A 61 -0.063 -2.453 0.566 1.00 0.00 N ATOM 796 CA LYS A 61 0.166 -3.768 -0.003 1.00 0.00 C ATOM 797 C LYS A 61 1.537 -3.849 -0.673 1.00 0.00 C ATOM 798 O LYS A 61 2.034 -4.938 -0.960 1.00 0.00 O ATOM 799 CB LYS A 61 -0.948 -4.064 -1.005 1.00 0.00 C ATOM 800 CG LYS A 61 -2.262 -4.225 -0.234 1.00 0.00 C ATOM 801 CD LYS A 61 -3.417 -4.468 -1.206 1.00 0.00 C ATOM 802 CE LYS A 61 -3.429 -5.940 -1.623 1.00 0.00 C ATOM 803 NZ LYS A 61 -4.649 -6.218 -2.434 1.00 0.00 N ATOM 0 H LYS A 61 -0.592 -1.819 -0.033 1.00 0.00 H new ATOM 0 HA LYS A 61 0.155 -4.514 0.792 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.031 -3.254 -1.730 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.723 -4.972 -1.565 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.183 -5.058 0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.457 -3.331 0.358 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -4.364 -4.204 -0.736 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.308 -3.831 -2.084 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -2.535 -6.172 -2.201 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -3.413 -6.579 -0.740 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -4.657 -7.219 -2.717 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -5.497 -6.012 -1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.645 -5.618 -3.283 1.00 0.00 H new ATOM 817 N TYR A 62 2.141 -2.690 -0.917 1.00 0.00 N ATOM 818 CA TYR A 62 3.456 -2.632 -1.550 1.00 0.00 C ATOM 819 C TYR A 62 4.581 -2.724 -0.519 1.00 0.00 C ATOM 820 O TYR A 62 5.547 -3.454 -0.714 1.00 0.00 O ATOM 821 CB TYR A 62 3.583 -1.328 -2.335 1.00 0.00 C ATOM 822 CG TYR A 62 3.137 -1.547 -3.759 1.00 0.00 C ATOM 823 CD1 TYR A 62 3.784 -0.862 -4.790 1.00 0.00 C ATOM 824 CD2 TYR A 62 2.104 -2.447 -4.053 1.00 0.00 C ATOM 825 CE1 TYR A 62 3.405 -1.073 -6.118 1.00 0.00 C ATOM 826 CE2 TYR A 62 1.719 -2.654 -5.384 1.00 0.00 C ATOM 827 CZ TYR A 62 2.372 -1.968 -6.416 1.00 0.00 C ATOM 828 OH TYR A 62 2.000 -2.180 -7.729 1.00 0.00 O ATOM 0 H TYR A 62 1.743 -1.780 -0.687 1.00 0.00 H new ATOM 0 HA TYR A 62 3.548 -3.485 -2.222 1.00 0.00 H new ATOM 0 HB2 TYR A 62 2.977 -0.551 -1.869 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.616 -0.980 -2.317 1.00 0.00 H new ATOM 0 HD1 TYR A 62 4.579 -0.168 -4.560 1.00 0.00 H new ATOM 0 HD2 TYR A 62 1.606 -2.979 -3.256 1.00 0.00 H new ATOM 0 HE1 TYR A 62 3.909 -0.545 -6.914 1.00 0.00 H new ATOM 0 HE2 TYR A 62 0.919 -3.342 -5.614 1.00 0.00 H new ATOM 0 HH TYR A 62 1.269 -2.832 -7.761 1.00 0.00 H new ATOM 838 N ARG A 63 4.465 -1.986 0.575 1.00 0.00 N ATOM 839 CA ARG A 63 5.509 -2.028 1.593 1.00 0.00 C ATOM 840 C ARG A 63 5.629 -3.431 2.170 1.00 0.00 C ATOM 841 O ARG A 63 6.680 -3.814 2.683 1.00 0.00 O ATOM 842 CB ARG A 63 5.217 -1.028 2.713 1.00 0.00 C ATOM 843 CG ARG A 63 3.836 -1.302 3.310 1.00 0.00 C ATOM 844 CD ARG A 63 3.625 -0.407 4.532 1.00 0.00 C ATOM 845 NE ARG A 63 2.211 -0.095 4.686 1.00 0.00 N ATOM 846 CZ ARG A 63 1.392 -0.875 5.385 1.00 0.00 C ATOM 847 NH1 ARG A 63 1.856 -1.930 5.998 1.00 0.00 N ATOM 848 NH2 ARG A 63 0.119 -0.586 5.450 1.00 0.00 N ATOM 0 H ARG A 63 3.682 -1.366 0.780 1.00 0.00 H new ATOM 0 HA ARG A 63 6.453 -1.755 1.121 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.979 -1.104 3.488 1.00 0.00 H new ATOM 0 HB3 ARG A 63 5.259 -0.011 2.324 1.00 0.00 H new ATOM 0 HG2 ARG A 63 3.062 -1.110 2.567 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.752 -2.351 3.595 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.994 -0.907 5.427 1.00 0.00 H new ATOM 0 HD3 ARG A 63 4.198 0.513 4.422 1.00 0.00 H new ATOM 0 HE ARG A 63 1.838 0.746 4.245 1.00 0.00 H new ATOM 0 HH11 ARG A 63 2.849 -2.157 5.941 1.00 0.00 H new ATOM 0 HH12 ARG A 63 1.226 -2.527 6.534 1.00 0.00 H new ATOM 0 HH21 ARG A 63 -0.243 0.235 4.965 1.00 0.00 H new ATOM 0 HH22 ARG A 63 -0.513 -1.182 5.985 1.00 0.00 H new ATOM 862 N GLU A 64 4.548 -4.195 2.077 1.00 0.00 N ATOM 863 CA GLU A 64 4.542 -5.559 2.589 1.00 0.00 C ATOM 864 C GLU A 64 5.136 -6.530 1.572 1.00 0.00 C ATOM 865 O GLU A 64 5.659 -7.583 1.939 1.00 0.00 O ATOM 866 CB GLU A 64 3.112 -5.992 2.909 1.00 0.00 C ATOM 867 CG GLU A 64 3.135 -7.384 3.545 1.00 0.00 C ATOM 868 CD GLU A 64 1.715 -7.842 3.855 1.00 0.00 C ATOM 869 OE1 GLU A 64 0.791 -7.221 3.358 1.00 0.00 O ATOM 870 OE2 GLU A 64 1.572 -8.806 4.588 1.00 0.00 O ATOM 0 H GLU A 64 3.669 -3.896 1.654 1.00 0.00 H new ATOM 0 HA GLU A 64 5.149 -5.578 3.494 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.647 -5.277 3.588 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.512 -6.005 1.999 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.615 -8.093 2.870 1.00 0.00 H new ATOM 0 HG3 GLU A 64 3.727 -7.364 4.460 1.00 0.00 H new ATOM 877 N MET A 65 5.037 -6.180 0.293 1.00 0.00 N ATOM 878 CA MET A 65 5.552 -7.040 -0.764 1.00 0.00 C ATOM 879 C MET A 65 7.028 -6.754 -1.021 1.00 0.00 C ATOM 880 O MET A 65 7.790 -7.652 -1.381 1.00 0.00 O ATOM 881 CB MET A 65 4.711 -6.846 -2.033 1.00 0.00 C ATOM 882 CG MET A 65 5.350 -5.799 -2.946 1.00 0.00 C ATOM 883 SD MET A 65 4.193 -5.364 -4.271 1.00 0.00 S ATOM 884 CE MET A 65 4.343 -6.892 -5.227 1.00 0.00 C ATOM 0 H MET A 65 4.608 -5.314 -0.034 1.00 0.00 H new ATOM 0 HA MET A 65 5.476 -8.082 -0.453 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.621 -7.793 -2.564 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.702 -6.534 -1.763 1.00 0.00 H new ATOM 0 HG2 MET A 65 5.611 -4.911 -2.371 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.276 -6.188 -3.370 1.00 0.00 H new ATOM 0 HE1 MET A 65 3.955 -6.731 -6.233 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.392 -7.184 -5.285 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.772 -7.683 -4.740 1.00 0.00 H new ATOM 894 N LEU A 66 7.428 -5.506 -0.815 1.00 0.00 N ATOM 895 CA LEU A 66 8.820 -5.117 -1.007 1.00 0.00 C ATOM 896 C LEU A 66 9.722 -5.828 -0.005 1.00 0.00 C ATOM 897 O LEU A 66 10.499 -6.711 -0.371 1.00 0.00 O ATOM 898 CB LEU A 66 8.946 -3.603 -0.822 1.00 0.00 C ATOM 899 CG LEU A 66 8.757 -2.872 -2.181 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.743 -1.716 -2.053 1.00 0.00 C ATOM 901 CD2 LEU A 66 10.105 -2.302 -2.668 1.00 0.00 C ATOM 0 H LEU A 66 6.813 -4.749 -0.517 1.00 0.00 H new ATOM 0 HA LEU A 66 9.130 -5.400 -2.013 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.200 -3.254 -0.108 1.00 0.00 H new ATOM 0 HB3 LEU A 66 9.924 -3.362 -0.405 1.00 0.00 H new ATOM 0 HG LEU A 66 8.378 -3.599 -2.900 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.630 -1.222 -3.018 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.779 -2.111 -1.733 1.00 0.00 H new ATOM 0 HD13 LEU A 66 8.102 -0.997 -1.317 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.962 -1.792 -3.621 1.00 0.00 H new ATOM 0 HD22 LEU A 66 10.488 -1.595 -1.932 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.819 -3.116 -2.796 1.00 0.00 H new ATOM 913 N GLY A 67 9.617 -5.438 1.260 1.00 0.00 N ATOM 914 CA GLY A 67 10.438 -6.049 2.302 1.00 0.00 C ATOM 915 C GLY A 67 10.287 -5.317 3.634 1.00 0.00 C ATOM 916 O GLY A 67 11.236 -5.233 4.415 1.00 0.00 O ATOM 0 H GLY A 67 8.981 -4.711 1.588 1.00 0.00 H new ATOM 0 HA2 GLY A 67 10.153 -7.094 2.425 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.484 -6.038 1.996 1.00 0.00 H new ATOM 920 N ILE A 68 9.095 -4.787 3.887 1.00 0.00 N ATOM 921 CA ILE A 68 8.842 -4.062 5.127 1.00 0.00 C ATOM 922 C ILE A 68 7.469 -4.445 5.710 1.00 0.00 C ATOM 923 O ILE A 68 6.460 -4.343 5.014 1.00 0.00 O ATOM 924 CB ILE A 68 8.884 -2.557 4.845 1.00 0.00 C ATOM 925 CG1 ILE A 68 10.340 -2.072 4.805 1.00 0.00 C ATOM 926 CG2 ILE A 68 8.131 -1.811 5.942 1.00 0.00 C ATOM 927 CD1 ILE A 68 10.571 -1.246 3.540 1.00 0.00 C ATOM 0 H ILE A 68 8.295 -4.845 3.256 1.00 0.00 H new ATOM 0 HA ILE A 68 9.609 -4.325 5.855 1.00 0.00 H new ATOM 0 HB ILE A 68 8.414 -2.362 3.881 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.558 -1.472 5.688 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.019 -2.925 4.824 1.00 0.00 H new ATOM 0 HG21 ILE A 68 8.161 -0.740 5.741 1.00 0.00 H new ATOM 0 HG22 ILE A 68 7.094 -2.147 5.965 1.00 0.00 H new ATOM 0 HG23 ILE A 68 8.599 -2.012 6.906 1.00 0.00 H new ATOM 0 HD11 ILE A 68 11.605 -0.903 3.513 1.00 0.00 H new ATOM 0 HD12 ILE A 68 10.370 -1.861 2.662 1.00 0.00 H new ATOM 0 HD13 ILE A 68 9.903 -0.385 3.541 1.00 0.00 H new ATOM 939 N PRO A 69 7.399 -4.886 6.956 1.00 0.00 N ATOM 940 CA PRO A 69 6.099 -5.286 7.587 1.00 0.00 C ATOM 941 C PRO A 69 5.194 -4.084 7.828 1.00 0.00 C ATOM 942 O PRO A 69 3.972 -4.168 7.710 1.00 0.00 O ATOM 943 CB PRO A 69 6.514 -5.935 8.907 1.00 0.00 C ATOM 944 CG PRO A 69 7.846 -5.351 9.234 1.00 0.00 C ATOM 945 CD PRO A 69 8.525 -5.042 7.900 1.00 0.00 C ATOM 0 HA PRO A 69 5.521 -5.955 6.949 1.00 0.00 H new ATOM 0 HB2 PRO A 69 5.789 -5.724 9.693 1.00 0.00 H new ATOM 0 HB3 PRO A 69 6.573 -7.019 8.810 1.00 0.00 H new ATOM 0 HG2 PRO A 69 7.736 -4.446 9.832 1.00 0.00 H new ATOM 0 HG3 PRO A 69 8.443 -6.050 9.820 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.126 -4.135 7.958 1.00 0.00 H new ATOM 0 HD3 PRO A 69 9.193 -5.848 7.596 1.00 0.00 H new ATOM 953 N SER A 70 5.822 -2.968 8.152 1.00 0.00 N ATOM 954 CA SER A 70 5.097 -1.722 8.401 1.00 0.00 C ATOM 955 C SER A 70 6.053 -0.539 8.589 1.00 0.00 C ATOM 956 O SER A 70 5.612 0.597 8.767 1.00 0.00 O ATOM 957 CB SER A 70 4.213 -1.859 9.640 1.00 0.00 C ATOM 958 OG SER A 70 5.016 -1.735 10.806 1.00 0.00 O ATOM 0 H SER A 70 6.834 -2.893 8.251 1.00 0.00 H new ATOM 0 HA SER A 70 4.477 -1.528 7.526 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.438 -1.092 9.635 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.706 -2.824 9.634 1.00 0.00 H new ATOM 0 HG SER A 70 4.452 -1.821 11.603 1.00 0.00 H new ATOM 964 N SER A 71 7.356 -0.805 8.549 1.00 0.00 N ATOM 965 CA SER A 71 8.350 0.245 8.714 1.00 0.00 C ATOM 966 C SER A 71 8.496 0.622 10.183 1.00 0.00 C ATOM 967 O SER A 71 9.569 1.032 10.619 1.00 0.00 O ATOM 968 CB SER A 71 7.948 1.485 7.912 1.00 0.00 C ATOM 969 OG SER A 71 7.008 1.120 6.910 1.00 0.00 O ATOM 0 H SER A 71 7.745 -1.737 8.404 1.00 0.00 H new ATOM 0 HA SER A 71 9.304 -0.132 8.347 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.516 2.235 8.575 1.00 0.00 H new ATOM 0 HB3 SER A 71 8.828 1.935 7.453 1.00 0.00 H new ATOM 0 HG SER A 71 6.099 1.237 7.256 1.00 0.00 H new ATOM 975 N ARG A 72 7.417 0.465 10.940 1.00 0.00 N ATOM 976 CA ARG A 72 7.437 0.783 12.357 1.00 0.00 C ATOM 977 C ARG A 72 8.305 -0.210 13.100 1.00 0.00 C ATOM 978 O ARG A 72 9.007 0.139 14.049 1.00 0.00 O ATOM 979 CB ARG A 72 6.018 0.760 12.928 1.00 0.00 C ATOM 980 CG ARG A 72 6.057 1.182 14.397 1.00 0.00 C ATOM 981 CD ARG A 72 4.638 1.194 14.966 1.00 0.00 C ATOM 982 NE ARG A 72 4.645 1.728 16.323 1.00 0.00 N ATOM 983 CZ ARG A 72 4.789 0.930 17.378 1.00 0.00 C ATOM 984 NH1 ARG A 72 4.938 -0.355 17.209 1.00 0.00 N ATOM 985 NH2 ARG A 72 4.783 1.434 18.581 1.00 0.00 N ATOM 0 H ARG A 72 6.521 0.120 10.595 1.00 0.00 H new ATOM 0 HA ARG A 72 7.851 1.784 12.482 1.00 0.00 H new ATOM 0 HB2 ARG A 72 5.375 1.433 12.361 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.593 -0.239 12.836 1.00 0.00 H new ATOM 0 HG2 ARG A 72 6.682 0.494 14.967 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.505 2.171 14.490 1.00 0.00 H new ATOM 0 HD2 ARG A 72 3.989 1.799 14.333 1.00 0.00 H new ATOM 0 HD3 ARG A 72 4.230 0.183 14.967 1.00 0.00 H new ATOM 0 HE ARG A 72 4.537 2.732 16.466 1.00 0.00 H new ATOM 0 HH11 ARG A 72 4.944 -0.748 16.268 1.00 0.00 H new ATOM 0 HH12 ARG A 72 5.048 -0.966 18.018 1.00 0.00 H new ATOM 0 HH21 ARG A 72 4.668 2.439 18.712 1.00 0.00 H new ATOM 0 HH22 ARG A 72 4.893 0.823 19.390 1.00 0.00 H new ATOM 999 N GLU A 73 8.220 -1.460 12.676 1.00 0.00 N ATOM 1000 CA GLU A 73 8.968 -2.523 13.320 1.00 0.00 C ATOM 1001 C GLU A 73 10.464 -2.320 13.143 1.00 0.00 C ATOM 1002 O GLU A 73 11.249 -2.580 14.054 1.00 0.00 O ATOM 1003 CB GLU A 73 8.578 -3.878 12.737 1.00 0.00 C ATOM 1004 CG GLU A 73 7.078 -3.897 12.468 1.00 0.00 C ATOM 1005 CD GLU A 73 6.633 -5.310 12.104 1.00 0.00 C ATOM 1006 OE1 GLU A 73 5.442 -5.508 11.929 1.00 0.00 O ATOM 1007 OE2 GLU A 73 7.489 -6.173 12.009 1.00 0.00 O ATOM 0 H GLU A 73 7.642 -1.761 11.891 1.00 0.00 H new ATOM 0 HA GLU A 73 8.728 -2.499 14.383 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.127 -4.061 11.813 1.00 0.00 H new ATOM 0 HB3 GLU A 73 8.845 -4.676 13.430 1.00 0.00 H new ATOM 0 HG2 GLU A 73 6.537 -3.552 13.349 1.00 0.00 H new ATOM 0 HG3 GLU A 73 6.837 -3.210 11.657 1.00 0.00 H new ATOM 1014 N ARG A 74 10.849 -1.863 11.962 1.00 0.00 N ATOM 1015 CA ARG A 74 12.254 -1.639 11.669 1.00 0.00 C ATOM 1016 C ARG A 74 12.827 -0.572 12.592 1.00 0.00 C ATOM 1017 O ARG A 74 13.990 -0.644 12.992 1.00 0.00 O ATOM 1018 CB ARG A 74 12.429 -1.202 10.214 1.00 0.00 C ATOM 1019 CG ARG A 74 12.068 -2.361 9.283 1.00 0.00 C ATOM 1020 CD ARG A 74 12.251 -1.922 7.829 1.00 0.00 C ATOM 1021 NE ARG A 74 13.664 -1.684 7.554 1.00 0.00 N ATOM 1022 CZ ARG A 74 14.069 -1.205 6.382 1.00 0.00 C ATOM 1023 NH1 ARG A 74 13.195 -0.911 5.459 1.00 0.00 N ATOM 1024 NH2 ARG A 74 15.341 -1.023 6.157 1.00 0.00 N ATOM 0 H ARG A 74 10.213 -1.641 11.196 1.00 0.00 H new ATOM 0 HA ARG A 74 12.790 -2.575 11.830 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.794 -0.342 10.003 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.458 -0.889 10.039 1.00 0.00 H new ATOM 0 HG2 ARG A 74 12.700 -3.223 9.496 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.037 -2.671 9.454 1.00 0.00 H new ATOM 0 HD2 ARG A 74 11.866 -2.689 7.158 1.00 0.00 H new ATOM 0 HD3 ARG A 74 11.677 -1.015 7.639 1.00 0.00 H new ATOM 0 HE ARG A 74 14.355 -1.889 8.276 1.00 0.00 H new ATOM 0 HH11 ARG A 74 12.200 -1.049 5.636 1.00 0.00 H new ATOM 0 HH12 ARG A 74 13.507 -0.543 4.560 1.00 0.00 H new ATOM 0 HH21 ARG A 74 16.024 -1.248 6.880 1.00 0.00 H new ATOM 0 HH22 ARG A 74 15.652 -0.656 5.258 1.00 0.00 H new