USER MOD reduce.3.24.130724 H: found=0, std=0, add=577, rem=0, adj=21 USER MOD reduce.3.24.130724 removed 577 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 55 THR OG1 : rot 105:sc= 0.586 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.426 USER MOD Set 2.1: A 27 LYS NZ :NH3+ 177:sc= -3.43! (180deg=-3.27!) USER MOD Set 2.2: A 41 GLN : amide:sc= -1.54! C(o=-3.8!,f=-18!) USER MOD Set 2.3: A 69 SER OG : rot 63:sc= 1.17 USER MOD Set 3.1: A 7 THR OG1 : rot -87:sc= 1.32 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ -159:sc= 0.4! (180deg=-0.971!) USER MOD Single : A 2 GLN : amide:sc= -0.265 K(o=-0.27,f=-1.3!) USER MOD Single : A 6 LYS NZ :NH3+ -171:sc= -0.397 (180deg=-0.589) USER MOD Single : A 11 LYS NZ :NH3+ 178:sc= -0.431 (180deg=-0.499) USER MOD Single : A 12 THR OG1 : rot -0:sc= -1.65! USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 SER OG : rot 180:sc= -3.28 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.862 K(o=-0.86,f=-0.18) USER MOD Single : A 28 SER OG : rot 30:sc= 1.22 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -4.48 K(o=-4.5,f=-2.2) USER MOD Single : A 33 LYS NZ :NH3+ 171:sc= -0.81 (180deg=-1.14) USER MOD Single : A 40 GLN : amide:sc= -1.19 K(o=-1.2,f=-4.7!) USER MOD Single : A 48 LYS NZ :NH3+ 166:sc= -0.26 (180deg=-0.609) USER MOD Single : A 49 GLN : amide:sc= -4.25! C(o=-4.2!,f=-3!) USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 ASN : amide:sc= -2.96! K(o=-3!,f=-0.37) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -163:sc= -0.046 (180deg=-0.322) USER MOD Single : A 65 SER OG : rot -58:sc= -0.774 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.692 4.242 2.714 1.00 0.30 N ATOM 2 CA MET A 1 12.691 3.787 1.304 1.00 0.24 C ATOM 3 C MET A 1 11.745 4.720 0.469 1.00 0.24 C ATOM 4 O MET A 1 11.929 5.921 0.586 1.00 0.42 O ATOM 5 CB MET A 1 12.377 2.252 1.300 1.00 0.26 C ATOM 6 CG MET A 1 13.593 1.356 1.045 1.00 0.37 C ATOM 7 SD MET A 1 14.469 1.787 -0.468 1.00 0.64 S ATOM 8 CE MET A 1 15.737 0.522 -0.496 1.00 1.50 C ATOM 0 H1 MET A 1 13.546 3.890 3.192 1.00 0.30 H new ATOM 0 H2 MET A 1 12.682 5.282 2.743 1.00 0.30 H new ATOM 0 H3 MET A 1 11.848 3.874 3.198 1.00 0.30 H new ATOM 0 HA MET A 1 13.655 3.881 0.803 1.00 0.24 H new ATOM 0 HB2 MET A 1 11.937 1.981 2.260 1.00 0.26 H new ATOM 0 HB3 MET A 1 11.626 2.050 0.537 1.00 0.26 H new ATOM 0 HG2 MET A 1 14.278 1.430 1.890 1.00 0.37 H new ATOM 0 HG3 MET A 1 13.268 0.317 0.988 1.00 0.37 H new ATOM 0 HE1 MET A 1 16.364 0.655 -1.378 1.00 1.50 H new ATOM 0 HE2 MET A 1 16.351 0.602 0.401 1.00 1.50 H new ATOM 0 HE3 MET A 1 15.269 -0.462 -0.529 1.00 1.50 H new ATOM 20 N GLN A 2 10.700 4.261 -0.281 1.00 0.21 N ATOM 21 CA GLN A 2 9.864 5.191 -1.111 1.00 0.25 C ATOM 22 C GLN A 2 8.878 4.381 -1.974 1.00 0.19 C ATOM 23 O GLN A 2 9.311 3.516 -2.742 1.00 0.21 O ATOM 24 CB GLN A 2 10.742 6.042 -2.058 1.00 0.44 C ATOM 25 CG GLN A 2 11.166 7.412 -1.507 1.00 1.00 C ATOM 26 CD GLN A 2 10.518 8.564 -2.250 1.00 2.14 C ATOM 27 OE1 GLN A 2 10.226 8.464 -3.441 1.00 3.00 O ATOM 28 NE2 GLN A 2 10.291 9.668 -1.548 1.00 2.81 N ATOM 0 H GLN A 2 10.419 3.282 -0.331 1.00 0.21 H new ATOM 0 HA GLN A 2 9.328 5.849 -0.426 1.00 0.25 H new ATOM 0 HB2 GLN A 2 11.639 5.474 -2.303 1.00 0.44 H new ATOM 0 HB3 GLN A 2 10.198 6.196 -2.990 1.00 0.44 H new ATOM 0 HG2 GLN A 2 10.904 7.472 -0.451 1.00 1.00 H new ATOM 0 HG3 GLN A 2 12.250 7.506 -1.572 1.00 1.00 H new ATOM 0 HE21 GLN A 2 10.549 9.708 -0.562 1.00 2.81 H new ATOM 0 HE22 GLN A 2 9.858 10.476 -1.995 1.00 2.81 H new ATOM 37 N ILE A 3 7.572 4.661 -1.878 1.00 0.19 N ATOM 38 CA ILE A 3 6.582 3.957 -2.704 1.00 0.18 C ATOM 39 C ILE A 3 5.477 4.927 -3.116 1.00 0.18 C ATOM 40 O ILE A 3 5.138 5.812 -2.330 1.00 0.24 O ATOM 41 CB ILE A 3 5.952 2.775 -1.927 1.00 0.23 C ATOM 42 CG1 ILE A 3 7.004 1.674 -1.709 1.00 0.24 C ATOM 43 CG2 ILE A 3 4.747 2.228 -2.678 1.00 0.25 C ATOM 44 CD1 ILE A 3 7.478 1.015 -2.998 1.00 0.26 C ATOM 0 H ILE A 3 7.180 5.359 -1.246 1.00 0.19 H new ATOM 0 HA ILE A 3 7.089 3.567 -3.586 1.00 0.18 H new ATOM 0 HB ILE A 3 5.612 3.130 -0.954 1.00 0.23 H new ATOM 0 HG12 ILE A 3 7.863 2.102 -1.193 1.00 0.24 H new ATOM 0 HG13 ILE A 3 6.587 0.910 -1.053 1.00 0.24 H new ATOM 0 HG21 ILE A 3 4.316 1.398 -2.119 1.00 0.25 H new ATOM 0 HG22 ILE A 3 4.001 3.015 -2.792 1.00 0.25 H new ATOM 0 HG23 ILE A 3 5.059 1.879 -3.662 1.00 0.25 H new ATOM 0 HD11 ILE A 3 8.218 0.250 -2.765 1.00 0.26 H new ATOM 0 HD12 ILE A 3 6.629 0.556 -3.505 1.00 0.26 H new ATOM 0 HD13 ILE A 3 7.926 1.767 -3.648 1.00 0.26 H new ATOM 56 N PHE A 4 4.891 4.799 -4.330 1.00 0.16 N ATOM 57 CA PHE A 4 3.838 5.778 -4.681 1.00 0.17 C ATOM 58 C PHE A 4 2.547 5.041 -5.051 1.00 0.19 C ATOM 59 O PHE A 4 2.553 4.121 -5.869 1.00 0.24 O ATOM 60 CB PHE A 4 4.249 6.869 -5.812 1.00 0.28 C ATOM 61 CG PHE A 4 5.760 7.276 -5.952 1.00 0.43 C ATOM 62 CD1 PHE A 4 6.774 6.434 -5.499 1.00 0.77 C ATOM 63 CD2 PHE A 4 6.178 8.511 -6.563 1.00 0.50 C ATOM 64 CE1 PHE A 4 8.112 6.770 -5.624 1.00 1.00 C ATOM 65 CE2 PHE A 4 7.533 8.829 -6.680 1.00 0.63 C ATOM 66 CZ PHE A 4 8.487 7.958 -6.209 1.00 0.86 C ATOM 0 H PHE A 4 5.105 4.090 -5.031 1.00 0.16 H new ATOM 0 HA PHE A 4 3.682 6.380 -3.786 1.00 0.17 H new ATOM 0 HB2 PHE A 4 3.919 6.485 -6.777 1.00 0.28 H new ATOM 0 HB3 PHE A 4 3.678 7.777 -5.618 1.00 0.28 H new ATOM 0 HD1 PHE A 4 6.509 5.494 -5.038 1.00 0.77 H new ATOM 0 HD2 PHE A 4 5.434 9.200 -6.935 1.00 0.50 H new ATOM 0 HE1 PHE A 4 8.869 6.092 -5.258 1.00 1.00 H new ATOM 0 HE2 PHE A 4 7.831 9.759 -7.141 1.00 0.63 H new ATOM 0 HZ PHE A 4 9.534 8.207 -6.298 1.00 0.86 H new ATOM 76 N VAL A 5 1.439 5.468 -4.429 1.00 0.19 N ATOM 77 CA VAL A 5 0.134 4.841 -4.645 1.00 0.23 C ATOM 78 C VAL A 5 -0.893 5.837 -5.195 1.00 0.20 C ATOM 79 O VAL A 5 -1.105 6.895 -4.581 1.00 0.17 O ATOM 80 CB VAL A 5 -0.451 4.221 -3.315 1.00 0.27 C ATOM 81 CG1 VAL A 5 -1.908 3.822 -3.454 1.00 0.63 C ATOM 82 CG2 VAL A 5 0.343 3.008 -2.840 1.00 0.70 C ATOM 0 H VAL A 5 1.424 6.247 -3.771 1.00 0.19 H new ATOM 0 HA VAL A 5 0.306 4.049 -5.374 1.00 0.23 H new ATOM 0 HB VAL A 5 -0.368 5.015 -2.573 1.00 0.27 H new ATOM 0 HG11 VAL A 5 -2.262 3.402 -2.513 1.00 0.63 H new ATOM 0 HG12 VAL A 5 -2.503 4.700 -3.706 1.00 0.63 H new ATOM 0 HG13 VAL A 5 -2.008 3.077 -4.244 1.00 0.63 H new ATOM 0 HG21 VAL A 5 -0.100 2.620 -1.923 1.00 0.70 H new ATOM 0 HG22 VAL A 5 0.322 2.235 -3.609 1.00 0.70 H new ATOM 0 HG23 VAL A 5 1.375 3.301 -2.649 1.00 0.70 H new ATOM 92 N LYS A 6 -1.508 5.545 -6.357 1.00 0.23 N ATOM 93 CA LYS A 6 -2.580 6.462 -6.847 1.00 0.21 C ATOM 94 C LYS A 6 -3.859 6.039 -6.119 1.00 0.21 C ATOM 95 O LYS A 6 -4.062 4.856 -5.849 1.00 0.25 O ATOM 96 CB LYS A 6 -2.855 6.385 -8.409 1.00 0.25 C ATOM 97 CG LYS A 6 -1.605 6.251 -9.336 1.00 0.54 C ATOM 98 CD LYS A 6 -0.589 7.406 -9.247 1.00 0.29 C ATOM 99 CE LYS A 6 0.522 7.263 -10.319 1.00 0.41 C ATOM 100 NZ LYS A 6 1.162 5.919 -10.262 1.00 1.11 N ATOM 0 H LYS A 6 -1.307 4.739 -6.948 1.00 0.23 H new ATOM 0 HA LYS A 6 -2.263 7.486 -6.650 1.00 0.21 H new ATOM 0 HB2 LYS A 6 -3.511 5.535 -8.597 1.00 0.25 H new ATOM 0 HB3 LYS A 6 -3.402 7.281 -8.703 1.00 0.25 H new ATOM 0 HG2 LYS A 6 -1.093 5.320 -9.094 1.00 0.54 H new ATOM 0 HG3 LYS A 6 -1.946 6.169 -10.368 1.00 0.54 H new ATOM 0 HD2 LYS A 6 -1.104 8.357 -9.379 1.00 0.29 H new ATOM 0 HD3 LYS A 6 -0.139 7.422 -8.254 1.00 0.29 H new ATOM 0 HE2 LYS A 6 0.097 7.423 -11.310 1.00 0.41 H new ATOM 0 HE3 LYS A 6 1.277 8.034 -10.168 1.00 0.41 H new ATOM 0 HZ1 LYS A 6 1.997 5.905 -10.882 1.00 1.11 H new ATOM 0 HZ2 LYS A 6 1.453 5.714 -9.285 1.00 1.11 H new ATOM 0 HZ3 LYS A 6 0.483 5.198 -10.579 1.00 1.11 H new ATOM 114 N THR A 7 -4.711 7.000 -5.805 1.00 0.17 N ATOM 115 CA THR A 7 -5.993 6.674 -5.093 1.00 0.18 C ATOM 116 C THR A 7 -7.211 6.691 -6.033 1.00 0.19 C ATOM 117 O THR A 7 -7.122 7.154 -7.170 1.00 0.19 O ATOM 118 CB THR A 7 -6.283 7.624 -3.896 1.00 0.18 C ATOM 119 OG1 THR A 7 -6.510 8.955 -4.376 1.00 0.17 O ATOM 120 CG2 THR A 7 -5.114 7.628 -2.917 1.00 0.19 C ATOM 0 H THR A 7 -4.571 7.989 -6.012 1.00 0.17 H new ATOM 0 HA THR A 7 -5.843 5.663 -4.713 1.00 0.18 H new ATOM 0 HB THR A 7 -7.173 7.265 -3.378 1.00 0.18 H new ATOM 0 HG1 THR A 7 -5.654 9.425 -4.455 1.00 0.17 H new ATOM 0 HG21 THR A 7 -5.337 8.299 -2.087 1.00 0.19 H new ATOM 0 HG22 THR A 7 -4.955 6.619 -2.536 1.00 0.19 H new ATOM 0 HG23 THR A 7 -4.213 7.969 -3.427 1.00 0.19 H new ATOM 128 N LEU A 8 -8.352 6.176 -5.537 1.00 0.21 N ATOM 129 CA LEU A 8 -9.588 6.105 -6.342 1.00 0.22 C ATOM 130 C LEU A 8 -10.175 7.480 -6.725 1.00 0.22 C ATOM 131 O LEU A 8 -11.042 7.545 -7.596 1.00 0.24 O ATOM 132 CB LEU A 8 -10.662 5.261 -5.637 1.00 0.25 C ATOM 133 CG LEU A 8 -10.683 3.784 -6.052 1.00 0.35 C ATOM 134 CD1 LEU A 8 -9.539 3.015 -5.414 1.00 0.50 C ATOM 135 CD2 LEU A 8 -12.012 3.142 -5.693 1.00 0.34 C ATOM 0 H LEU A 8 -8.445 5.806 -4.591 1.00 0.21 H new ATOM 0 HA LEU A 8 -9.290 5.624 -7.274 1.00 0.22 H new ATOM 0 HB2 LEU A 8 -10.504 5.321 -4.560 1.00 0.25 H new ATOM 0 HB3 LEU A 8 -11.640 5.697 -5.841 1.00 0.25 H new ATOM 0 HG LEU A 8 -10.557 3.745 -7.134 1.00 0.35 H new ATOM 0 HD11 LEU A 8 -9.582 1.972 -5.728 1.00 0.50 H new ATOM 0 HD12 LEU A 8 -8.589 3.449 -5.727 1.00 0.50 H new ATOM 0 HD13 LEU A 8 -9.623 3.071 -4.329 1.00 0.50 H new ATOM 0 HD21 LEU A 8 -12.004 2.095 -5.996 1.00 0.34 H new ATOM 0 HD22 LEU A 8 -12.168 3.206 -4.616 1.00 0.34 H new ATOM 0 HD23 LEU A 8 -12.819 3.663 -6.208 1.00 0.34 H new ATOM 147 N THR A 9 -9.729 8.575 -6.095 1.00 0.21 N ATOM 148 CA THR A 9 -10.254 9.914 -6.462 1.00 0.23 C ATOM 149 C THR A 9 -9.303 10.649 -7.416 1.00 0.23 C ATOM 150 O THR A 9 -9.529 11.811 -7.756 1.00 0.25 O ATOM 151 CB THR A 9 -10.473 10.785 -5.211 1.00 0.25 C ATOM 152 OG1 THR A 9 -9.238 10.948 -4.504 1.00 1.14 O ATOM 153 CG2 THR A 9 -11.509 10.156 -4.291 1.00 1.31 C ATOM 0 H THR A 9 -9.030 8.573 -5.352 1.00 0.21 H new ATOM 0 HA THR A 9 -11.207 9.751 -6.964 1.00 0.23 H new ATOM 0 HB THR A 9 -10.838 11.760 -5.533 1.00 0.25 H new ATOM 0 HG1 THR A 9 -9.386 11.504 -3.711 1.00 1.14 H new ATOM 0 HG21 THR A 9 -11.648 10.788 -3.414 1.00 1.31 H new ATOM 0 HG22 THR A 9 -12.456 10.059 -4.822 1.00 1.31 H new ATOM 0 HG23 THR A 9 -11.166 9.170 -3.977 1.00 1.31 H new ATOM 161 N GLY A 10 -8.243 9.964 -7.840 1.00 0.20 N ATOM 162 CA GLY A 10 -7.270 10.554 -8.769 1.00 0.22 C ATOM 163 C GLY A 10 -6.184 11.352 -8.062 1.00 0.21 C ATOM 164 O GLY A 10 -5.615 12.273 -8.650 1.00 0.24 O ATOM 0 H GLY A 10 -8.033 9.006 -7.560 1.00 0.20 H new ATOM 0 HA2 GLY A 10 -6.807 9.760 -9.355 1.00 0.22 H new ATOM 0 HA3 GLY A 10 -7.793 11.204 -9.470 1.00 0.22 H new ATOM 168 N LYS A 11 -5.887 11.013 -6.803 1.00 0.18 N ATOM 169 CA LYS A 11 -4.802 11.695 -6.060 1.00 0.18 C ATOM 170 C LYS A 11 -3.746 10.651 -5.616 1.00 0.14 C ATOM 171 O LYS A 11 -4.102 9.652 -4.994 1.00 0.13 O ATOM 172 CB LYS A 11 -5.377 12.469 -4.814 1.00 0.22 C ATOM 173 CG LYS A 11 -4.364 13.382 -4.042 1.00 0.78 C ATOM 174 CD LYS A 11 -3.489 12.603 -3.029 1.00 1.39 C ATOM 175 CE LYS A 11 -2.790 13.522 -1.988 1.00 1.90 C ATOM 176 NZ LYS A 11 -3.307 14.918 -2.045 1.00 2.00 N ATOM 0 H LYS A 11 -6.369 10.284 -6.277 1.00 0.18 H new ATOM 0 HA LYS A 11 -4.329 12.426 -6.715 1.00 0.18 H new ATOM 0 HB2 LYS A 11 -6.210 13.087 -5.149 1.00 0.22 H new ATOM 0 HB3 LYS A 11 -5.783 11.739 -4.114 1.00 0.22 H new ATOM 0 HG2 LYS A 11 -3.716 13.884 -4.761 1.00 0.78 H new ATOM 0 HG3 LYS A 11 -4.916 14.159 -3.513 1.00 0.78 H new ATOM 0 HD2 LYS A 11 -4.111 11.878 -2.504 1.00 1.39 H new ATOM 0 HD3 LYS A 11 -2.731 12.039 -3.572 1.00 1.39 H new ATOM 0 HE2 LYS A 11 -2.943 13.119 -0.987 1.00 1.90 H new ATOM 0 HE3 LYS A 11 -1.715 13.525 -2.170 1.00 1.90 H new ATOM 0 HZ1 LYS A 11 -2.840 15.491 -1.313 1.00 2.00 H new ATOM 0 HZ2 LYS A 11 -3.108 15.324 -2.982 1.00 2.00 H new ATOM 0 HZ3 LYS A 11 -4.334 14.915 -1.880 1.00 2.00 H new ATOM 190 N THR A 12 -2.461 10.870 -5.926 1.00 0.14 N ATOM 191 CA THR A 12 -1.403 9.908 -5.519 1.00 0.12 C ATOM 192 C THR A 12 -0.525 10.482 -4.399 1.00 0.13 C ATOM 193 O THR A 12 -0.281 11.689 -4.368 1.00 0.15 O ATOM 194 CB THR A 12 -0.503 9.514 -6.708 1.00 0.14 C ATOM 195 OG1 THR A 12 0.187 8.296 -6.409 1.00 0.14 O ATOM 196 CG2 THR A 12 0.515 10.600 -7.006 1.00 0.20 C ATOM 0 H THR A 12 -2.124 11.681 -6.444 1.00 0.14 H new ATOM 0 HA THR A 12 -1.918 9.020 -5.154 1.00 0.12 H new ATOM 0 HB THR A 12 -1.139 9.380 -7.583 1.00 0.14 H new ATOM 0 HG1 THR A 12 -0.061 7.991 -5.511 1.00 0.14 H new ATOM 0 HG21 THR A 12 1.136 10.295 -7.849 1.00 0.20 H new ATOM 0 HG22 THR A 12 -0.003 11.527 -7.253 1.00 0.20 H new ATOM 0 HG23 THR A 12 1.144 10.759 -6.130 1.00 0.20 H new ATOM 204 N ILE A 13 -0.052 9.632 -3.468 1.00 0.13 N ATOM 205 CA ILE A 13 0.789 10.153 -2.352 1.00 0.16 C ATOM 206 C ILE A 13 2.187 9.501 -2.354 1.00 0.18 C ATOM 207 O ILE A 13 2.364 8.397 -2.867 1.00 0.18 O ATOM 208 CB ILE A 13 0.171 9.887 -0.938 1.00 0.18 C ATOM 209 CG1 ILE A 13 -1.316 10.276 -0.834 1.00 0.15 C ATOM 210 CG2 ILE A 13 0.952 10.614 0.154 1.00 0.26 C ATOM 211 CD1 ILE A 13 -1.963 9.579 0.337 1.00 0.16 C ATOM 0 H ILE A 13 -0.222 8.626 -3.454 1.00 0.13 H new ATOM 0 HA ILE A 13 0.849 11.227 -2.527 1.00 0.16 H new ATOM 0 HB ILE A 13 0.242 8.809 -0.794 1.00 0.18 H new ATOM 0 HG12 ILE A 13 -1.408 11.356 -0.718 1.00 0.15 H new ATOM 0 HG13 ILE A 13 -1.833 10.009 -1.755 1.00 0.15 H new ATOM 0 HG21 ILE A 13 0.498 10.409 1.124 1.00 0.26 H new ATOM 0 HG22 ILE A 13 1.985 10.266 0.156 1.00 0.26 H new ATOM 0 HG23 ILE A 13 0.931 11.687 -0.037 1.00 0.26 H new ATOM 0 HD11 ILE A 13 -3.013 9.865 0.396 1.00 0.16 H new ATOM 0 HD12 ILE A 13 -1.888 8.500 0.205 1.00 0.16 H new ATOM 0 HD13 ILE A 13 -1.456 9.868 1.258 1.00 0.16 H new ATOM 223 N THR A 14 3.172 10.200 -1.776 1.00 0.20 N ATOM 224 CA THR A 14 4.549 9.663 -1.660 1.00 0.24 C ATOM 225 C THR A 14 4.698 9.125 -0.228 1.00 0.25 C ATOM 226 O THR A 14 4.526 9.886 0.724 1.00 0.26 O ATOM 227 CB THR A 14 5.654 10.727 -1.968 1.00 0.29 C ATOM 228 OG1 THR A 14 5.997 10.669 -3.356 1.00 0.49 O ATOM 229 CG2 THR A 14 6.921 10.495 -1.138 1.00 0.63 C ATOM 0 H THR A 14 3.051 11.133 -1.382 1.00 0.20 H new ATOM 0 HA THR A 14 4.691 8.879 -2.404 1.00 0.24 H new ATOM 0 HB THR A 14 5.250 11.705 -1.708 1.00 0.29 H new ATOM 0 HG1 THR A 14 6.688 11.336 -3.550 1.00 0.49 H new ATOM 0 HG21 THR A 14 7.661 11.256 -1.384 1.00 0.63 H new ATOM 0 HG22 THR A 14 6.677 10.555 -0.077 1.00 0.63 H new ATOM 0 HG23 THR A 14 7.327 9.508 -1.362 1.00 0.63 H new ATOM 237 N LEU A 15 5.007 7.835 -0.047 1.00 0.26 N ATOM 238 CA LEU A 15 5.098 7.280 1.307 1.00 0.30 C ATOM 239 C LEU A 15 6.528 6.834 1.622 1.00 0.32 C ATOM 240 O LEU A 15 7.272 6.397 0.729 1.00 0.30 O ATOM 241 CB LEU A 15 4.135 6.073 1.483 1.00 0.30 C ATOM 242 CG LEU A 15 3.511 5.945 2.866 1.00 0.35 C ATOM 243 CD1 LEU A 15 2.605 7.118 3.145 1.00 0.67 C ATOM 244 CD2 LEU A 15 2.704 4.678 2.937 1.00 0.66 C ATOM 0 H LEU A 15 5.194 7.172 -0.799 1.00 0.26 H new ATOM 0 HA LEU A 15 4.809 8.070 2.000 1.00 0.30 H new ATOM 0 HB2 LEU A 15 3.336 6.154 0.746 1.00 0.30 H new ATOM 0 HB3 LEU A 15 4.681 5.156 1.261 1.00 0.30 H new ATOM 0 HG LEU A 15 4.309 5.924 3.608 1.00 0.35 H new ATOM 0 HD11 LEU A 15 2.167 7.011 4.137 1.00 0.67 H new ATOM 0 HD12 LEU A 15 3.182 8.042 3.100 1.00 0.67 H new ATOM 0 HD13 LEU A 15 1.811 7.150 2.399 1.00 0.67 H new ATOM 0 HD21 LEU A 15 2.257 4.586 3.927 1.00 0.66 H new ATOM 0 HD22 LEU A 15 1.916 4.706 2.184 1.00 0.66 H new ATOM 0 HD23 LEU A 15 3.353 3.822 2.751 1.00 0.66 H new ATOM 256 N GLU A 16 6.875 6.915 2.914 1.00 0.37 N ATOM 257 CA GLU A 16 8.211 6.558 3.397 1.00 0.40 C ATOM 258 C GLU A 16 8.134 5.119 3.920 1.00 0.39 C ATOM 259 O GLU A 16 7.432 4.861 4.898 1.00 0.42 O ATOM 260 CB GLU A 16 8.661 7.525 4.552 1.00 0.45 C ATOM 261 CG GLU A 16 10.130 7.285 5.056 1.00 0.48 C ATOM 262 CD GLU A 16 10.202 6.154 6.062 1.00 0.48 C ATOM 263 OE1 GLU A 16 9.905 6.396 7.251 1.00 0.51 O ATOM 264 OE2 GLU A 16 10.558 5.025 5.662 1.00 0.46 O ATOM 0 H GLU A 16 6.240 7.228 3.648 1.00 0.37 H new ATOM 0 HA GLU A 16 8.941 6.644 2.592 1.00 0.40 H new ATOM 0 HB2 GLU A 16 8.571 8.554 4.205 1.00 0.45 H new ATOM 0 HB3 GLU A 16 7.977 7.412 5.393 1.00 0.45 H new ATOM 0 HG2 GLU A 16 10.773 7.057 4.206 1.00 0.48 H new ATOM 0 HG3 GLU A 16 10.513 8.199 5.509 1.00 0.48 H new ATOM 271 N VAL A 17 8.843 4.180 3.290 1.00 0.37 N ATOM 272 CA VAL A 17 8.748 2.774 3.704 1.00 0.35 C ATOM 273 C VAL A 17 10.132 2.209 3.943 1.00 0.34 C ATOM 274 O VAL A 17 11.110 2.867 3.663 1.00 0.35 O ATOM 275 CB VAL A 17 8.074 1.898 2.597 1.00 0.35 C ATOM 276 CG1 VAL A 17 6.743 2.479 2.178 1.00 0.34 C ATOM 277 CG2 VAL A 17 8.985 1.787 1.384 1.00 0.39 C ATOM 0 H VAL A 17 9.475 4.358 2.510 1.00 0.37 H new ATOM 0 HA VAL A 17 8.148 2.748 4.614 1.00 0.35 H new ATOM 0 HB VAL A 17 7.904 0.906 3.015 1.00 0.35 H new ATOM 0 HG11 VAL A 17 6.298 1.850 1.408 1.00 0.34 H new ATOM 0 HG12 VAL A 17 6.078 2.523 3.040 1.00 0.34 H new ATOM 0 HG13 VAL A 17 6.893 3.484 1.783 1.00 0.34 H new ATOM 0 HG21 VAL A 17 8.503 1.175 0.622 1.00 0.39 H new ATOM 0 HG22 VAL A 17 9.178 2.782 0.982 1.00 0.39 H new ATOM 0 HG23 VAL A 17 9.928 1.325 1.678 1.00 0.39 H new ATOM 287 N GLU A 18 10.217 1.052 4.570 1.00 0.34 N ATOM 288 CA GLU A 18 11.513 0.419 4.764 1.00 0.37 C ATOM 289 C GLU A 18 11.331 -1.103 4.620 1.00 0.41 C ATOM 290 O GLU A 18 10.392 -1.660 5.184 1.00 0.38 O ATOM 291 CB GLU A 18 12.141 0.782 6.134 1.00 0.36 C ATOM 292 CG GLU A 18 11.244 0.513 7.377 1.00 0.36 C ATOM 293 CD GLU A 18 10.478 1.754 7.790 1.00 0.46 C ATOM 294 OE1 GLU A 18 11.025 2.556 8.576 1.00 0.59 O ATOM 295 OE2 GLU A 18 9.330 1.925 7.328 1.00 0.51 O ATOM 0 H GLU A 18 9.422 0.537 4.949 1.00 0.34 H new ATOM 0 HA GLU A 18 12.207 0.786 4.008 1.00 0.37 H new ATOM 0 HB2 GLU A 18 13.068 0.220 6.249 1.00 0.36 H new ATOM 0 HB3 GLU A 18 12.408 1.839 6.123 1.00 0.36 H new ATOM 0 HG2 GLU A 18 10.543 -0.291 7.153 1.00 0.36 H new ATOM 0 HG3 GLU A 18 11.864 0.174 8.207 1.00 0.36 H new ATOM 302 N SER A 19 12.223 -1.773 3.875 1.00 0.48 N ATOM 303 CA SER A 19 12.125 -3.204 3.630 1.00 0.56 C ATOM 304 C SER A 19 11.782 -4.044 4.876 1.00 0.55 C ATOM 305 O SER A 19 11.293 -5.165 4.737 1.00 0.59 O ATOM 306 CB SER A 19 13.428 -3.677 2.991 1.00 0.68 C ATOM 307 OG SER A 19 13.362 -5.041 2.640 1.00 1.16 O ATOM 0 H SER A 19 13.028 -1.332 3.430 1.00 0.48 H new ATOM 0 HA SER A 19 11.282 -3.359 2.956 1.00 0.56 H new ATOM 0 HB2 SER A 19 13.637 -3.081 2.103 1.00 0.68 H new ATOM 0 HB3 SER A 19 14.254 -3.517 3.684 1.00 0.68 H new ATOM 0 HG SER A 19 14.210 -5.315 2.232 1.00 1.16 H new ATOM 313 N SER A 20 12.033 -3.524 6.084 1.00 0.52 N ATOM 314 CA SER A 20 11.765 -4.303 7.306 1.00 0.53 C ATOM 315 C SER A 20 10.406 -3.985 7.958 1.00 0.45 C ATOM 316 O SER A 20 9.873 -4.824 8.685 1.00 0.47 O ATOM 317 CB SER A 20 12.900 -4.113 8.349 1.00 0.60 C ATOM 318 OG SER A 20 12.691 -2.921 9.088 1.00 0.55 O ATOM 0 H SER A 20 12.412 -2.591 6.244 1.00 0.52 H new ATOM 0 HA SER A 20 11.728 -5.344 6.984 1.00 0.53 H new ATOM 0 HB2 SER A 20 12.930 -4.968 9.025 1.00 0.60 H new ATOM 0 HB3 SER A 20 13.865 -4.072 7.844 1.00 0.60 H new ATOM 0 HG SER A 20 13.411 -2.812 9.744 1.00 0.55 H new ATOM 324 N ASP A 21 9.836 -2.802 7.715 1.00 0.37 N ATOM 325 CA ASP A 21 8.533 -2.467 8.365 1.00 0.32 C ATOM 326 C ASP A 21 7.400 -3.302 7.757 1.00 0.26 C ATOM 327 O ASP A 21 7.426 -3.635 6.572 1.00 0.25 O ATOM 328 CB ASP A 21 8.153 -0.950 8.237 1.00 0.32 C ATOM 329 CG ASP A 21 7.373 -0.470 9.444 1.00 0.58 C ATOM 330 OD1 ASP A 21 6.370 -1.123 9.801 1.00 1.20 O ATOM 331 OD2 ASP A 21 7.763 0.562 10.030 1.00 1.01 O ATOM 0 H ASP A 21 10.220 -2.080 7.106 1.00 0.37 H new ATOM 0 HA ASP A 21 8.659 -2.696 9.423 1.00 0.32 H new ATOM 0 HB2 ASP A 21 9.059 -0.355 8.128 1.00 0.32 H new ATOM 0 HB3 ASP A 21 7.560 -0.797 7.335 1.00 0.32 H new ATOM 336 N THR A 22 6.402 -3.636 8.588 1.00 0.24 N ATOM 337 CA THR A 22 5.254 -4.432 8.154 1.00 0.20 C ATOM 338 C THR A 22 4.309 -3.593 7.273 1.00 0.19 C ATOM 339 O THR A 22 4.125 -2.405 7.535 1.00 0.20 O ATOM 340 CB THR A 22 4.468 -4.965 9.367 1.00 0.20 C ATOM 341 OG1 THR A 22 5.364 -5.589 10.294 1.00 0.93 O ATOM 342 CG2 THR A 22 3.411 -5.967 8.933 1.00 0.90 C ATOM 0 H THR A 22 6.371 -3.363 9.570 1.00 0.24 H new ATOM 0 HA THR A 22 5.637 -5.272 7.575 1.00 0.20 H new ATOM 0 HB THR A 22 3.972 -4.121 9.847 1.00 0.20 H new ATOM 0 HG1 THR A 22 4.858 -5.924 11.063 1.00 0.93 H new ATOM 0 HG21 THR A 22 2.871 -6.328 9.808 1.00 0.90 H new ATOM 0 HG22 THR A 22 2.713 -5.486 8.248 1.00 0.90 H new ATOM 0 HG23 THR A 22 3.891 -6.807 8.431 1.00 0.90 H new ATOM 350 N ILE A 23 3.707 -4.198 6.233 1.00 0.20 N ATOM 351 CA ILE A 23 2.813 -3.460 5.339 1.00 0.22 C ATOM 352 C ILE A 23 1.646 -2.795 6.109 1.00 0.21 C ATOM 353 O ILE A 23 1.209 -1.712 5.713 1.00 0.22 O ATOM 354 CB ILE A 23 2.252 -4.361 4.203 1.00 0.26 C ATOM 355 CG1 ILE A 23 3.397 -4.918 3.351 1.00 0.40 C ATOM 356 CG2 ILE A 23 1.276 -3.578 3.334 1.00 0.42 C ATOM 357 CD1 ILE A 23 4.183 -3.858 2.610 1.00 1.40 C ATOM 0 H ILE A 23 3.825 -5.183 5.997 1.00 0.20 H new ATOM 0 HA ILE A 23 3.418 -2.675 4.886 1.00 0.22 H new ATOM 0 HB ILE A 23 1.717 -5.196 4.656 1.00 0.26 H new ATOM 0 HG12 ILE A 23 4.077 -5.477 3.994 1.00 0.40 H new ATOM 0 HG13 ILE A 23 2.989 -5.625 2.629 1.00 0.40 H new ATOM 0 HG21 ILE A 23 0.893 -4.224 2.544 1.00 0.42 H new ATOM 0 HG22 ILE A 23 0.447 -3.224 3.947 1.00 0.42 H new ATOM 0 HG23 ILE A 23 1.789 -2.725 2.889 1.00 0.42 H new ATOM 0 HD11 ILE A 23 4.975 -4.331 2.030 1.00 1.40 H new ATOM 0 HD12 ILE A 23 3.518 -3.314 1.939 1.00 1.40 H new ATOM 0 HD13 ILE A 23 4.623 -3.164 3.326 1.00 1.40 H new ATOM 369 N ASP A 24 1.119 -3.404 7.207 1.00 0.19 N ATOM 370 CA ASP A 24 0.003 -2.751 7.920 1.00 0.19 C ATOM 371 C ASP A 24 0.418 -1.369 8.449 1.00 0.17 C ATOM 372 O ASP A 24 -0.313 -0.381 8.286 1.00 0.17 O ATOM 373 CB ASP A 24 -0.465 -3.628 9.083 1.00 0.20 C ATOM 374 CG ASP A 24 -1.645 -3.031 9.823 1.00 0.99 C ATOM 375 OD1 ASP A 24 -2.797 -3.322 9.436 1.00 1.80 O ATOM 376 OD2 ASP A 24 -1.418 -2.272 10.789 1.00 0.94 O ATOM 0 H ASP A 24 1.431 -4.294 7.595 1.00 0.19 H new ATOM 0 HA ASP A 24 -0.816 -2.619 7.213 1.00 0.19 H new ATOM 0 HB2 ASP A 24 -0.739 -4.613 8.704 1.00 0.20 H new ATOM 0 HB3 ASP A 24 0.361 -3.773 9.780 1.00 0.20 H new ATOM 381 N ASN A 25 1.596 -1.295 9.066 1.00 0.17 N ATOM 382 CA ASN A 25 2.106 -0.020 9.588 1.00 0.18 C ATOM 383 C ASN A 25 2.103 1.066 8.504 1.00 0.18 C ATOM 384 O ASN A 25 1.702 2.209 8.772 1.00 0.18 O ATOM 385 CB ASN A 25 3.515 -0.177 10.230 1.00 0.20 C ATOM 386 CG ASN A 25 4.085 1.173 10.744 1.00 0.22 C ATOM 387 OD1 ASN A 25 4.124 1.397 11.954 1.00 0.24 O ATOM 388 ND2 ASN A 25 4.515 2.095 9.836 1.00 0.25 N ATOM 0 H ASN A 25 2.213 -2.093 9.218 1.00 0.17 H new ATOM 0 HA ASN A 25 1.428 0.298 10.380 1.00 0.18 H new ATOM 0 HB2 ASN A 25 3.457 -0.883 11.059 1.00 0.20 H new ATOM 0 HB3 ASN A 25 4.200 -0.602 9.497 1.00 0.20 H new ATOM 0 HD21 ASN A 25 4.879 2.993 10.154 1.00 0.25 H new ATOM 0 HD22 ASN A 25 4.473 1.887 8.838 1.00 0.25 H new ATOM 395 N VAL A 26 2.529 0.741 7.275 1.00 0.20 N ATOM 396 CA VAL A 26 2.564 1.763 6.248 1.00 0.22 C ATOM 397 C VAL A 26 1.144 2.154 5.858 1.00 0.20 C ATOM 398 O VAL A 26 0.861 3.330 5.568 1.00 0.20 O ATOM 399 CB VAL A 26 3.326 1.300 4.985 1.00 0.28 C ATOM 400 CG1 VAL A 26 4.475 2.245 4.688 1.00 0.37 C ATOM 401 CG2 VAL A 26 3.848 -0.119 5.144 1.00 0.24 C ATOM 0 H VAL A 26 2.840 -0.186 6.986 1.00 0.20 H new ATOM 0 HA VAL A 26 3.094 2.619 6.665 1.00 0.22 H new ATOM 0 HB VAL A 26 2.626 1.313 4.149 1.00 0.28 H new ATOM 0 HG11 VAL A 26 5.003 1.907 3.796 1.00 0.37 H new ATOM 0 HG12 VAL A 26 4.086 3.249 4.521 1.00 0.37 H new ATOM 0 HG13 VAL A 26 5.163 2.259 5.533 1.00 0.37 H new ATOM 0 HG21 VAL A 26 4.379 -0.415 4.239 1.00 0.24 H new ATOM 0 HG22 VAL A 26 4.528 -0.163 5.995 1.00 0.24 H new ATOM 0 HG23 VAL A 26 3.012 -0.798 5.312 1.00 0.24 H new ATOM 411 N LYS A 27 0.239 1.174 5.892 1.00 0.19 N ATOM 412 CA LYS A 27 -1.160 1.440 5.586 1.00 0.20 C ATOM 413 C LYS A 27 -1.705 2.474 6.555 1.00 0.18 C ATOM 414 O LYS A 27 -2.631 3.221 6.231 1.00 0.18 O ATOM 415 CB LYS A 27 -2.026 0.167 5.638 1.00 0.25 C ATOM 416 CG LYS A 27 -1.627 -0.872 4.604 1.00 0.60 C ATOM 417 CD LYS A 27 -2.506 -2.108 4.692 1.00 1.21 C ATOM 418 CE LYS A 27 -2.394 -2.962 3.441 1.00 2.13 C ATOM 419 NZ LYS A 27 -2.889 -2.246 2.233 1.00 2.91 N ATOM 0 H LYS A 27 0.449 0.204 6.125 1.00 0.19 H new ATOM 0 HA LYS A 27 -1.206 1.820 4.565 1.00 0.20 H new ATOM 0 HB2 LYS A 27 -1.954 -0.273 6.632 1.00 0.25 H new ATOM 0 HB3 LYS A 27 -3.070 0.439 5.485 1.00 0.25 H new ATOM 0 HG2 LYS A 27 -1.702 -0.441 3.606 1.00 0.60 H new ATOM 0 HG3 LYS A 27 -0.585 -1.154 4.753 1.00 0.60 H new ATOM 0 HD2 LYS A 27 -2.220 -2.698 5.563 1.00 1.21 H new ATOM 0 HD3 LYS A 27 -3.544 -1.808 4.837 1.00 1.21 H new ATOM 0 HE2 LYS A 27 -1.354 -3.251 3.291 1.00 2.13 H new ATOM 0 HE3 LYS A 27 -2.964 -3.881 3.577 1.00 2.13 H new ATOM 0 HZ1 LYS A 27 -2.748 -2.843 1.393 1.00 2.91 H new ATOM 0 HZ2 LYS A 27 -3.902 -2.037 2.344 1.00 2.91 H new ATOM 0 HZ3 LYS A 27 -2.363 -1.356 2.117 1.00 2.91 H new ATOM 433 N SER A 28 -1.151 2.506 7.768 1.00 0.17 N ATOM 434 CA SER A 28 -1.634 3.483 8.747 1.00 0.18 C ATOM 435 C SER A 28 -0.949 4.849 8.604 1.00 0.18 C ATOM 436 O SER A 28 -1.605 5.863 8.840 1.00 0.19 O ATOM 437 CB SER A 28 -1.522 2.974 10.208 1.00 0.21 C ATOM 438 OG SER A 28 -0.312 2.269 10.416 1.00 0.22 O ATOM 0 H SER A 28 -0.399 1.895 8.088 1.00 0.17 H new ATOM 0 HA SER A 28 -2.692 3.614 8.522 1.00 0.18 H new ATOM 0 HB2 SER A 28 -1.576 3.819 10.895 1.00 0.21 H new ATOM 0 HB3 SER A 28 -2.367 2.324 10.435 1.00 0.21 H new ATOM 0 HG SER A 28 0.379 2.621 9.817 1.00 0.22 H new ATOM 444 N LYS A 29 0.349 4.928 8.228 1.00 0.19 N ATOM 445 CA LYS A 29 0.935 6.277 8.097 1.00 0.21 C ATOM 446 C LYS A 29 0.180 7.023 7.000 1.00 0.19 C ATOM 447 O LYS A 29 -0.041 8.241 7.078 1.00 0.20 O ATOM 448 CB LYS A 29 2.479 6.282 7.780 1.00 0.25 C ATOM 449 CG LYS A 29 3.182 7.659 8.097 1.00 0.30 C ATOM 450 CD LYS A 29 4.687 7.545 8.480 1.00 0.36 C ATOM 451 CE LYS A 29 5.004 6.267 9.244 1.00 0.56 C ATOM 452 NZ LYS A 29 6.421 6.229 9.700 1.00 1.71 N ATOM 0 H LYS A 29 0.966 4.142 8.025 1.00 0.19 H new ATOM 0 HA LYS A 29 0.832 6.768 9.065 1.00 0.21 H new ATOM 0 HB2 LYS A 29 2.963 5.494 8.358 1.00 0.25 H new ATOM 0 HB3 LYS A 29 2.627 6.042 6.727 1.00 0.25 H new ATOM 0 HG2 LYS A 29 3.090 8.308 7.226 1.00 0.30 H new ATOM 0 HG3 LYS A 29 2.648 8.145 8.914 1.00 0.30 H new ATOM 0 HD2 LYS A 29 5.292 7.581 7.574 1.00 0.36 H new ATOM 0 HD3 LYS A 29 4.969 8.405 9.087 1.00 0.36 H new ATOM 0 HE2 LYS A 29 4.343 6.187 10.107 1.00 0.56 H new ATOM 0 HE3 LYS A 29 4.804 5.405 8.608 1.00 0.56 H new ATOM 0 HZ1 LYS A 29 6.596 5.343 10.216 1.00 1.71 H new ATOM 0 HZ2 LYS A 29 7.053 6.280 8.875 1.00 1.71 H new ATOM 0 HZ3 LYS A 29 6.605 7.037 10.328 1.00 1.71 H new ATOM 466 N ILE A 30 -0.259 6.266 5.991 1.00 0.17 N ATOM 467 CA ILE A 30 -1.045 6.863 4.921 1.00 0.17 C ATOM 468 C ILE A 30 -2.425 7.199 5.493 1.00 0.16 C ATOM 469 O ILE A 30 -2.913 8.306 5.271 1.00 0.17 O ATOM 470 CB ILE A 30 -1.168 5.948 3.665 1.00 0.19 C ATOM 471 CG1 ILE A 30 -1.894 6.693 2.542 1.00 0.81 C ATOM 472 CG2 ILE A 30 -1.892 4.657 3.999 1.00 0.76 C ATOM 473 CD1 ILE A 30 -1.904 5.948 1.223 1.00 0.92 C ATOM 0 H ILE A 30 -0.087 5.265 5.897 1.00 0.17 H new ATOM 0 HA ILE A 30 -0.536 7.761 4.571 1.00 0.17 H new ATOM 0 HB ILE A 30 -0.163 5.691 3.329 1.00 0.19 H new ATOM 0 HG12 ILE A 30 -2.922 6.883 2.850 1.00 0.81 H new ATOM 0 HG13 ILE A 30 -1.420 7.664 2.397 1.00 0.81 H new ATOM 0 HG21 ILE A 30 -1.964 4.038 3.105 1.00 0.76 H new ATOM 0 HG22 ILE A 30 -1.340 4.119 4.769 1.00 0.76 H new ATOM 0 HG23 ILE A 30 -2.894 4.885 4.363 1.00 0.76 H new ATOM 0 HD11 ILE A 30 -2.436 6.538 0.476 1.00 0.92 H new ATOM 0 HD12 ILE A 30 -0.879 5.781 0.891 1.00 0.92 H new ATOM 0 HD13 ILE A 30 -2.404 4.988 1.351 1.00 0.92 H new ATOM 485 N GLN A 31 -3.080 6.258 6.221 1.00 0.17 N ATOM 486 CA GLN A 31 -4.384 6.623 6.840 1.00 0.19 C ATOM 487 C GLN A 31 -4.281 8.014 7.560 1.00 0.20 C ATOM 488 O GLN A 31 -5.181 8.834 7.413 1.00 0.22 O ATOM 489 CB GLN A 31 -4.949 5.488 7.836 1.00 0.22 C ATOM 490 CG GLN A 31 -5.657 6.025 9.154 1.00 0.32 C ATOM 491 CD GLN A 31 -6.811 6.959 8.842 1.00 1.09 C ATOM 492 OE1 GLN A 31 -7.081 7.901 9.588 1.00 1.33 O ATOM 493 NE2 GLN A 31 -7.506 6.697 7.741 1.00 2.22 N ATOM 0 H GLN A 31 -2.757 5.305 6.388 1.00 0.17 H new ATOM 0 HA GLN A 31 -5.109 6.700 6.030 1.00 0.19 H new ATOM 0 HB2 GLN A 31 -5.661 4.870 7.288 1.00 0.22 H new ATOM 0 HB3 GLN A 31 -4.122 4.840 8.127 1.00 0.22 H new ATOM 0 HG2 GLN A 31 -6.022 5.181 9.738 1.00 0.32 H new ATOM 0 HG3 GLN A 31 -4.925 6.547 9.771 1.00 0.32 H new ATOM 0 HE21 GLN A 31 -7.248 5.906 7.151 1.00 2.22 H new ATOM 0 HE22 GLN A 31 -8.298 7.287 7.485 1.00 2.22 H new ATOM 502 N ASP A 32 -3.207 8.294 8.342 1.00 0.20 N ATOM 503 CA ASP A 32 -3.052 9.601 8.988 1.00 0.22 C ATOM 504 C ASP A 32 -2.963 10.740 7.977 1.00 0.21 C ATOM 505 O ASP A 32 -3.603 11.779 8.144 1.00 0.22 O ATOM 506 CB ASP A 32 -1.804 9.606 9.880 1.00 0.23 C ATOM 507 CG ASP A 32 -1.887 8.582 10.995 1.00 0.25 C ATOM 508 OD1 ASP A 32 -2.614 8.833 11.979 1.00 0.27 O ATOM 509 OD2 ASP A 32 -1.225 7.527 10.885 1.00 0.36 O ATOM 0 H ASP A 32 -2.451 7.636 8.532 1.00 0.20 H new ATOM 0 HA ASP A 32 -3.943 9.766 9.595 1.00 0.22 H new ATOM 0 HB2 ASP A 32 -0.924 9.404 9.270 1.00 0.23 H new ATOM 0 HB3 ASP A 32 -1.673 10.599 10.311 1.00 0.23 H new ATOM 514 N LYS A 33 -2.168 10.541 6.925 1.00 0.19 N ATOM 515 CA LYS A 33 -1.980 11.624 5.911 1.00 0.19 C ATOM 516 C LYS A 33 -3.229 11.844 5.045 1.00 0.18 C ATOM 517 O LYS A 33 -3.762 12.954 5.021 1.00 0.19 O ATOM 518 CB LYS A 33 -0.715 11.432 4.996 1.00 0.22 C ATOM 519 CG LYS A 33 -0.049 12.763 4.520 1.00 0.31 C ATOM 520 CD LYS A 33 0.836 12.635 3.239 1.00 0.39 C ATOM 521 CE LYS A 33 2.258 12.099 3.513 1.00 0.81 C ATOM 522 NZ LYS A 33 2.260 10.990 4.507 1.00 1.81 N ATOM 0 H LYS A 33 -1.653 9.680 6.740 1.00 0.19 H new ATOM 0 HA LYS A 33 -1.808 12.520 6.507 1.00 0.19 H new ATOM 0 HB2 LYS A 33 0.025 10.845 5.540 1.00 0.22 H new ATOM 0 HB3 LYS A 33 -1.001 10.851 4.120 1.00 0.22 H new ATOM 0 HG2 LYS A 33 -0.833 13.497 4.331 1.00 0.31 H new ATOM 0 HG3 LYS A 33 0.565 13.155 5.331 1.00 0.31 H new ATOM 0 HD2 LYS A 33 0.339 11.973 2.530 1.00 0.39 H new ATOM 0 HD3 LYS A 33 0.912 13.612 2.762 1.00 0.39 H new ATOM 0 HE2 LYS A 33 2.698 11.749 2.580 1.00 0.81 H new ATOM 0 HE3 LYS A 33 2.887 12.912 3.877 1.00 0.81 H new ATOM 0 HZ1 LYS A 33 3.207 10.561 4.547 1.00 1.81 H new ATOM 0 HZ2 LYS A 33 2.010 11.364 5.445 1.00 1.81 H new ATOM 0 HZ3 LYS A 33 1.565 10.269 4.225 1.00 1.81 H new ATOM 536 N GLU A 34 -3.709 10.820 4.334 1.00 0.17 N ATOM 537 CA GLU A 34 -4.880 11.027 3.449 1.00 0.18 C ATOM 538 C GLU A 34 -6.158 10.382 4.022 1.00 0.21 C ATOM 539 O GLU A 34 -7.255 10.757 3.607 1.00 0.24 O ATOM 540 CB GLU A 34 -4.617 10.507 1.995 1.00 0.22 C ATOM 541 CG GLU A 34 -5.737 10.779 0.970 1.00 0.65 C ATOM 542 CD GLU A 34 -5.869 12.257 0.659 1.00 1.79 C ATOM 543 OE1 GLU A 34 -5.133 12.745 -0.225 1.00 2.29 O ATOM 544 OE2 GLU A 34 -6.706 12.926 1.299 1.00 2.37 O ATOM 0 H GLU A 34 -3.330 9.873 4.344 1.00 0.17 H new ATOM 0 HA GLU A 34 -5.036 12.105 3.400 1.00 0.18 H new ATOM 0 HB2 GLU A 34 -3.697 10.962 1.628 1.00 0.22 H new ATOM 0 HB3 GLU A 34 -4.445 9.432 2.040 1.00 0.22 H new ATOM 0 HG2 GLU A 34 -5.529 10.231 0.051 1.00 0.65 H new ATOM 0 HG3 GLU A 34 -6.684 10.403 1.358 1.00 0.65 H new ATOM 551 N GLY A 35 -6.055 9.425 4.971 1.00 0.22 N ATOM 552 CA GLY A 35 -7.271 8.856 5.542 1.00 0.26 C ATOM 553 C GLY A 35 -7.793 7.527 4.929 1.00 0.29 C ATOM 554 O GLY A 35 -8.938 7.185 5.228 1.00 0.35 O ATOM 0 H GLY A 35 -5.179 9.051 5.337 1.00 0.22 H new ATOM 0 HA2 GLY A 35 -7.099 8.692 6.606 1.00 0.26 H new ATOM 0 HA3 GLY A 35 -8.063 9.600 5.458 1.00 0.26 H new ATOM 558 N ILE A 36 -7.049 6.732 4.086 1.00 0.27 N ATOM 559 CA ILE A 36 -7.664 5.480 3.584 1.00 0.32 C ATOM 560 C ILE A 36 -7.617 4.421 4.697 1.00 0.31 C ATOM 561 O ILE A 36 -6.542 4.113 5.213 1.00 0.26 O ATOM 562 CB ILE A 36 -6.993 4.919 2.267 1.00 0.34 C ATOM 563 CG1 ILE A 36 -7.904 3.927 1.585 1.00 0.42 C ATOM 564 CG2 ILE A 36 -5.638 4.240 2.526 1.00 0.30 C ATOM 565 CD1 ILE A 36 -7.431 3.577 0.196 1.00 0.95 C ATOM 0 H ILE A 36 -6.099 6.925 3.768 1.00 0.27 H new ATOM 0 HA ILE A 36 -8.693 5.716 3.312 1.00 0.32 H new ATOM 0 HB ILE A 36 -6.822 5.785 1.627 1.00 0.34 H new ATOM 0 HG12 ILE A 36 -7.964 3.019 2.186 1.00 0.42 H new ATOM 0 HG13 ILE A 36 -8.911 4.340 1.530 1.00 0.42 H new ATOM 0 HG21 ILE A 36 -5.228 3.876 1.584 1.00 0.30 H new ATOM 0 HG22 ILE A 36 -4.949 4.960 2.968 1.00 0.30 H new ATOM 0 HG23 ILE A 36 -5.776 3.402 3.210 1.00 0.30 H new ATOM 0 HD11 ILE A 36 -8.119 2.861 -0.253 1.00 0.95 H new ATOM 0 HD12 ILE A 36 -7.397 4.479 -0.415 1.00 0.95 H new ATOM 0 HD13 ILE A 36 -6.435 3.138 0.251 1.00 0.95 H new ATOM 577 N PRO A 37 -8.772 3.873 5.128 1.00 0.37 N ATOM 578 CA PRO A 37 -8.791 2.850 6.189 1.00 0.39 C ATOM 579 C PRO A 37 -7.903 1.654 5.795 1.00 0.36 C ATOM 580 O PRO A 37 -8.139 1.036 4.755 1.00 0.35 O ATOM 581 CB PRO A 37 -10.295 2.420 6.213 1.00 0.45 C ATOM 582 CG PRO A 37 -11.008 3.637 5.739 1.00 0.49 C ATOM 583 CD PRO A 37 -10.132 4.215 4.664 1.00 0.45 C ATOM 0 HA PRO A 37 -8.419 3.207 7.149 1.00 0.39 H new ATOM 0 HB2 PRO A 37 -10.480 1.566 5.561 1.00 0.45 H new ATOM 0 HB3 PRO A 37 -10.615 2.131 7.214 1.00 0.45 H new ATOM 0 HG2 PRO A 37 -11.996 3.388 5.350 1.00 0.49 H new ATOM 0 HG3 PRO A 37 -11.155 4.348 6.552 1.00 0.49 H new ATOM 0 HD2 PRO A 37 -10.348 3.779 3.689 1.00 0.45 H new ATOM 0 HD3 PRO A 37 -10.267 5.292 4.568 1.00 0.45 H new ATOM 591 N PRO A 38 -6.903 1.268 6.628 1.00 0.35 N ATOM 592 CA PRO A 38 -6.013 0.156 6.277 1.00 0.33 C ATOM 593 C PRO A 38 -6.754 -1.161 5.963 1.00 0.32 C ATOM 594 O PRO A 38 -6.386 -1.840 5.004 1.00 0.32 O ATOM 595 CB PRO A 38 -5.021 0.027 7.485 1.00 0.34 C ATOM 596 CG PRO A 38 -5.736 0.784 8.650 1.00 0.36 C ATOM 597 CD PRO A 38 -6.559 1.883 7.930 1.00 0.38 C ATOM 0 HA PRO A 38 -5.487 0.361 5.344 1.00 0.33 H new ATOM 0 HB2 PRO A 38 -4.839 -1.017 7.741 1.00 0.34 H new ATOM 0 HB3 PRO A 38 -4.053 0.473 7.255 1.00 0.34 H new ATOM 0 HG2 PRO A 38 -6.378 0.117 9.226 1.00 0.36 H new ATOM 0 HG3 PRO A 38 -5.017 1.215 9.347 1.00 0.36 H new ATOM 0 HD2 PRO A 38 -7.452 2.149 8.495 1.00 0.38 H new ATOM 0 HD3 PRO A 38 -5.979 2.797 7.800 1.00 0.38 H new ATOM 605 N ASP A 39 -7.784 -1.547 6.738 1.00 0.32 N ATOM 606 CA ASP A 39 -8.483 -2.805 6.456 1.00 0.35 C ATOM 607 C ASP A 39 -9.391 -2.700 5.232 1.00 0.37 C ATOM 608 O ASP A 39 -9.750 -3.716 4.640 1.00 0.40 O ATOM 609 CB ASP A 39 -9.303 -3.275 7.671 1.00 0.39 C ATOM 610 CG ASP A 39 -9.854 -4.676 7.480 1.00 0.45 C ATOM 611 OD1 ASP A 39 -10.978 -4.803 6.947 1.00 0.49 O ATOM 612 OD2 ASP A 39 -9.163 -5.644 7.860 1.00 0.47 O ATOM 0 H ASP A 39 -8.139 -1.023 7.538 1.00 0.32 H new ATOM 0 HA ASP A 39 -7.710 -3.543 6.242 1.00 0.35 H new ATOM 0 HB2 ASP A 39 -8.676 -3.251 8.562 1.00 0.39 H new ATOM 0 HB3 ASP A 39 -10.127 -2.582 7.842 1.00 0.39 H new ATOM 617 N GLN A 40 -9.760 -1.477 4.848 1.00 0.37 N ATOM 618 CA GLN A 40 -10.641 -1.284 3.691 1.00 0.40 C ATOM 619 C GLN A 40 -9.821 -0.841 2.470 1.00 0.37 C ATOM 620 O GLN A 40 -10.364 -0.368 1.472 1.00 0.37 O ATOM 621 CB GLN A 40 -11.756 -0.247 4.079 1.00 0.44 C ATOM 622 CG GLN A 40 -12.377 0.603 2.944 1.00 0.91 C ATOM 623 CD GLN A 40 -13.186 -0.232 1.968 1.00 1.46 C ATOM 624 OE1 GLN A 40 -12.901 -1.410 1.754 1.00 1.94 O ATOM 625 NE2 GLN A 40 -14.201 0.377 1.368 1.00 2.07 N ATOM 0 H GLN A 40 -9.469 -0.616 5.312 1.00 0.37 H new ATOM 0 HA GLN A 40 -11.128 -2.220 3.415 1.00 0.40 H new ATOM 0 HB2 GLN A 40 -12.563 -0.791 4.570 1.00 0.44 H new ATOM 0 HB3 GLN A 40 -11.336 0.436 4.818 1.00 0.44 H new ATOM 0 HG2 GLN A 40 -13.018 1.371 3.378 1.00 0.91 H new ATOM 0 HG3 GLN A 40 -11.583 1.119 2.404 1.00 0.91 H new ATOM 0 HE21 GLN A 40 -14.403 1.355 1.574 1.00 2.07 H new ATOM 0 HE22 GLN A 40 -14.779 -0.133 0.701 1.00 2.07 H new ATOM 634 N GLN A 41 -8.506 -1.038 2.538 1.00 0.35 N ATOM 635 CA GLN A 41 -7.630 -0.620 1.420 1.00 0.32 C ATOM 636 C GLN A 41 -6.746 -1.801 0.959 1.00 0.28 C ATOM 637 O GLN A 41 -6.172 -2.495 1.799 1.00 0.30 O ATOM 638 CB GLN A 41 -6.805 0.650 1.793 1.00 0.40 C ATOM 639 CG GLN A 41 -5.354 0.427 2.419 1.00 0.40 C ATOM 640 CD GLN A 41 -4.255 0.390 1.356 1.00 0.67 C ATOM 641 OE1 GLN A 41 -4.467 -0.138 0.266 1.00 1.17 O ATOM 642 NE2 GLN A 41 -3.064 0.955 1.654 1.00 0.82 N ATOM 0 H GLN A 41 -8.024 -1.471 3.326 1.00 0.35 H new ATOM 0 HA GLN A 41 -8.252 -0.337 0.571 1.00 0.32 H new ATOM 0 HB2 GLN A 41 -6.694 1.255 0.893 1.00 0.40 H new ATOM 0 HB3 GLN A 41 -7.391 1.236 2.501 1.00 0.40 H new ATOM 0 HG2 GLN A 41 -5.141 1.227 3.129 1.00 0.40 H new ATOM 0 HG3 GLN A 41 -5.344 -0.508 2.980 1.00 0.40 H new ATOM 0 HE21 GLN A 41 -2.918 1.386 2.567 1.00 0.82 H new ATOM 0 HE22 GLN A 41 -2.311 0.951 0.966 1.00 0.82 H new ATOM 651 N ARG A 42 -6.630 -2.042 -0.364 1.00 0.24 N ATOM 652 CA ARG A 42 -5.867 -3.199 -0.859 1.00 0.22 C ATOM 653 C ARG A 42 -4.698 -2.786 -1.759 1.00 0.20 C ATOM 654 O ARG A 42 -4.875 -2.209 -2.822 1.00 0.21 O ATOM 655 CB ARG A 42 -6.815 -4.184 -1.656 1.00 0.23 C ATOM 656 CG ARG A 42 -6.076 -5.286 -2.491 1.00 0.26 C ATOM 657 CD ARG A 42 -5.966 -6.628 -1.745 1.00 0.53 C ATOM 658 NE ARG A 42 -7.283 -7.170 -1.421 1.00 0.74 N ATOM 659 CZ ARG A 42 -7.876 -8.140 -2.111 1.00 1.39 C ATOM 660 NH1 ARG A 42 -7.276 -8.669 -3.169 1.00 2.22 N ATOM 661 NH2 ARG A 42 -9.072 -8.578 -1.744 1.00 1.56 N ATOM 0 H ARG A 42 -7.047 -1.462 -1.093 1.00 0.24 H new ATOM 0 HA ARG A 42 -5.456 -3.702 0.016 1.00 0.22 H new ATOM 0 HB2 ARG A 42 -7.483 -4.674 -0.947 1.00 0.23 H new ATOM 0 HB3 ARG A 42 -7.440 -3.597 -2.330 1.00 0.23 H new ATOM 0 HG2 ARG A 42 -6.607 -5.440 -3.430 1.00 0.26 H new ATOM 0 HG3 ARG A 42 -5.076 -4.934 -2.744 1.00 0.26 H new ATOM 0 HD2 ARG A 42 -5.418 -7.343 -2.359 1.00 0.53 H new ATOM 0 HD3 ARG A 42 -5.393 -6.490 -0.828 1.00 0.53 H new ATOM 0 HE ARG A 42 -7.777 -6.781 -0.618 1.00 0.74 H new ATOM 0 HH11 ARG A 42 -6.357 -8.332 -3.456 1.00 2.22 H new ATOM 0 HH12 ARG A 42 -7.734 -9.413 -3.696 1.00 2.22 H new ATOM 0 HH21 ARG A 42 -9.537 -8.171 -0.933 1.00 1.56 H new ATOM 0 HH22 ARG A 42 -9.527 -9.322 -2.273 1.00 1.56 H new ATOM 675 N LEU A 43 -3.512 -3.159 -1.326 1.00 0.19 N ATOM 676 CA LEU A 43 -2.272 -2.870 -2.091 1.00 0.18 C ATOM 677 C LEU A 43 -1.939 -4.068 -2.986 1.00 0.18 C ATOM 678 O LEU A 43 -1.809 -5.197 -2.512 1.00 0.19 O ATOM 679 CB LEU A 43 -1.051 -2.539 -1.184 1.00 0.19 C ATOM 680 CG LEU A 43 -1.167 -1.257 -0.381 1.00 0.21 C ATOM 681 CD1 LEU A 43 0.191 -0.906 0.178 1.00 0.26 C ATOM 682 CD2 LEU A 43 -1.700 -0.126 -1.239 1.00 0.19 C ATOM 0 H LEU A 43 -3.359 -3.663 -0.453 1.00 0.19 H new ATOM 0 HA LEU A 43 -2.467 -1.980 -2.689 1.00 0.18 H new ATOM 0 HB2 LEU A 43 -0.897 -3.368 -0.493 1.00 0.19 H new ATOM 0 HB3 LEU A 43 -0.161 -2.477 -1.810 1.00 0.19 H new ATOM 0 HG LEU A 43 -1.872 -1.407 0.437 1.00 0.21 H new ATOM 0 HD11 LEU A 43 0.119 0.014 0.757 1.00 0.26 H new ATOM 0 HD12 LEU A 43 0.539 -1.714 0.822 1.00 0.26 H new ATOM 0 HD13 LEU A 43 0.896 -0.765 -0.641 1.00 0.26 H new ATOM 0 HD21 LEU A 43 -1.774 0.782 -0.640 1.00 0.19 H new ATOM 0 HD22 LEU A 43 -1.023 0.046 -2.076 1.00 0.19 H new ATOM 0 HD23 LEU A 43 -2.687 -0.391 -1.619 1.00 0.19 H new ATOM 694 N ILE A 44 -1.854 -3.816 -4.288 1.00 0.19 N ATOM 695 CA ILE A 44 -1.595 -4.873 -5.277 1.00 0.21 C ATOM 696 C ILE A 44 -0.375 -4.626 -6.199 1.00 0.25 C ATOM 697 O ILE A 44 -0.054 -3.484 -6.532 1.00 0.26 O ATOM 698 CB ILE A 44 -2.869 -5.063 -6.156 1.00 0.23 C ATOM 699 CG1 ILE A 44 -2.631 -6.013 -7.343 1.00 0.47 C ATOM 700 CG2 ILE A 44 -3.376 -3.722 -6.662 1.00 0.39 C ATOM 701 CD1 ILE A 44 -3.369 -7.298 -7.152 1.00 0.63 C ATOM 0 H ILE A 44 -1.960 -2.885 -4.691 1.00 0.19 H new ATOM 0 HA ILE A 44 -1.352 -5.767 -4.702 1.00 0.21 H new ATOM 0 HB ILE A 44 -3.624 -5.520 -5.517 1.00 0.23 H new ATOM 0 HG12 ILE A 44 -2.957 -5.536 -8.267 1.00 0.47 H new ATOM 0 HG13 ILE A 44 -1.564 -6.213 -7.446 1.00 0.47 H new ATOM 0 HG21 ILE A 44 -4.265 -3.876 -7.273 1.00 0.39 H new ATOM 0 HG22 ILE A 44 -3.625 -3.084 -5.814 1.00 0.39 H new ATOM 0 HG23 ILE A 44 -2.602 -3.243 -7.262 1.00 0.39 H new ATOM 0 HD11 ILE A 44 -3.185 -7.953 -8.004 1.00 0.63 H new ATOM 0 HD12 ILE A 44 -3.024 -7.784 -6.239 1.00 0.63 H new ATOM 0 HD13 ILE A 44 -4.437 -7.096 -7.073 1.00 0.63 H new ATOM 713 N PHE A 45 0.295 -5.728 -6.602 1.00 0.28 N ATOM 714 CA PHE A 45 1.476 -5.657 -7.545 1.00 0.35 C ATOM 715 C PHE A 45 1.342 -6.767 -8.627 1.00 0.38 C ATOM 716 O PHE A 45 1.315 -7.950 -8.285 1.00 0.38 O ATOM 717 CB PHE A 45 2.893 -5.846 -6.835 1.00 0.40 C ATOM 718 CG PHE A 45 4.033 -6.157 -7.849 1.00 0.57 C ATOM 719 CD1 PHE A 45 4.728 -5.129 -8.514 1.00 0.64 C ATOM 720 CD2 PHE A 45 4.454 -7.473 -8.103 1.00 0.90 C ATOM 721 CE1 PHE A 45 5.789 -5.419 -9.373 1.00 0.76 C ATOM 722 CE2 PHE A 45 5.497 -7.752 -8.959 1.00 1.08 C ATOM 723 CZ PHE A 45 6.013 -6.713 -9.768 1.00 0.96 C ATOM 0 H PHE A 45 0.057 -6.674 -6.304 1.00 0.28 H new ATOM 0 HA PHE A 45 1.452 -4.654 -7.970 1.00 0.35 H new ATOM 0 HB2 PHE A 45 3.141 -4.941 -6.281 1.00 0.40 H new ATOM 0 HB3 PHE A 45 2.826 -6.656 -6.109 1.00 0.40 H new ATOM 0 HD1 PHE A 45 4.436 -4.101 -8.357 1.00 0.64 H new ATOM 0 HD2 PHE A 45 3.945 -8.290 -7.613 1.00 0.90 H new ATOM 0 HE1 PHE A 45 6.432 -4.626 -9.726 1.00 0.76 H new ATOM 0 HE2 PHE A 45 5.913 -8.747 -9.011 1.00 1.08 H new ATOM 0 HZ PHE A 45 6.566 -6.932 -10.669 1.00 0.96 H new ATOM 733 N ALA A 46 1.264 -6.392 -9.924 1.00 0.43 N ATOM 734 CA ALA A 46 1.150 -7.365 -11.025 1.00 0.47 C ATOM 735 C ALA A 46 0.135 -8.486 -10.763 1.00 0.43 C ATOM 736 O ALA A 46 0.474 -9.667 -10.851 1.00 0.45 O ATOM 737 CB ALA A 46 2.521 -7.963 -11.366 1.00 0.54 C ATOM 0 H ALA A 46 1.278 -5.419 -10.230 1.00 0.43 H new ATOM 0 HA ALA A 46 0.771 -6.801 -11.877 1.00 0.47 H new ATOM 0 HB1 ALA A 46 2.413 -8.679 -12.181 1.00 0.54 H new ATOM 0 HB2 ALA A 46 3.200 -7.166 -11.670 1.00 0.54 H new ATOM 0 HB3 ALA A 46 2.925 -8.470 -10.490 1.00 0.54 H new ATOM 743 N GLY A 47 -1.105 -8.121 -10.444 1.00 0.39 N ATOM 744 CA GLY A 47 -2.152 -9.136 -10.231 1.00 0.36 C ATOM 745 C GLY A 47 -2.002 -9.971 -8.951 1.00 0.31 C ATOM 746 O GLY A 47 -2.606 -11.040 -8.866 1.00 0.31 O ATOM 0 H GLY A 47 -1.412 -7.155 -10.328 1.00 0.39 H new ATOM 0 HA2 GLY A 47 -3.121 -8.637 -10.209 1.00 0.36 H new ATOM 0 HA3 GLY A 47 -2.161 -9.811 -11.087 1.00 0.36 H new ATOM 750 N LYS A 48 -1.217 -9.528 -7.949 1.00 0.30 N ATOM 751 CA LYS A 48 -1.129 -10.305 -6.682 1.00 0.27 C ATOM 752 C LYS A 48 -1.523 -9.393 -5.514 1.00 0.24 C ATOM 753 O LYS A 48 -1.177 -8.207 -5.496 1.00 0.23 O ATOM 754 CB LYS A 48 0.290 -10.906 -6.458 1.00 0.30 C ATOM 755 CG LYS A 48 0.720 -11.974 -7.503 1.00 0.35 C ATOM 756 CD LYS A 48 2.242 -12.027 -7.682 1.00 0.98 C ATOM 757 CE LYS A 48 2.665 -12.937 -8.846 1.00 1.07 C ATOM 758 NZ LYS A 48 1.688 -12.886 -9.968 1.00 1.14 N ATOM 0 H LYS A 48 -0.656 -8.677 -7.979 1.00 0.30 H new ATOM 0 HA LYS A 48 -1.816 -11.149 -6.745 1.00 0.27 H new ATOM 0 HB2 LYS A 48 1.018 -10.095 -6.468 1.00 0.30 H new ATOM 0 HB3 LYS A 48 0.326 -11.355 -5.465 1.00 0.30 H new ATOM 0 HG2 LYS A 48 0.358 -12.953 -7.190 1.00 0.35 H new ATOM 0 HG3 LYS A 48 0.250 -11.752 -8.461 1.00 0.35 H new ATOM 0 HD2 LYS A 48 2.620 -11.020 -7.857 1.00 0.98 H new ATOM 0 HD3 LYS A 48 2.701 -12.384 -6.760 1.00 0.98 H new ATOM 0 HE2 LYS A 48 3.648 -12.634 -9.206 1.00 1.07 H new ATOM 0 HE3 LYS A 48 2.758 -13.963 -8.491 1.00 1.07 H new ATOM 0 HZ1 LYS A 48 2.111 -13.313 -10.816 1.00 1.14 H new ATOM 0 HZ2 LYS A 48 0.830 -13.413 -9.706 1.00 1.14 H new ATOM 0 HZ3 LYS A 48 1.439 -11.896 -10.167 1.00 1.14 H new ATOM 772 N GLN A 49 -2.225 -9.962 -4.529 1.00 0.23 N ATOM 773 CA GLN A 49 -2.745 -9.193 -3.396 1.00 0.22 C ATOM 774 C GLN A 49 -1.835 -9.269 -2.171 1.00 0.21 C ATOM 775 O GLN A 49 -1.393 -10.341 -1.756 1.00 0.24 O ATOM 776 CB GLN A 49 -4.204 -9.648 -3.086 1.00 0.27 C ATOM 777 CG GLN A 49 -4.591 -9.777 -1.602 1.00 0.84 C ATOM 778 CD GLN A 49 -3.883 -10.919 -0.895 1.00 1.79 C ATOM 779 OE1 GLN A 49 -3.597 -10.841 0.299 1.00 2.45 O ATOM 780 NE2 GLN A 49 -3.604 -11.991 -1.629 1.00 2.51 N ATOM 0 H GLN A 49 -2.446 -10.957 -4.495 1.00 0.23 H new ATOM 0 HA GLN A 49 -2.763 -8.139 -3.672 1.00 0.22 H new ATOM 0 HB2 GLN A 49 -4.887 -8.940 -3.555 1.00 0.27 H new ATOM 0 HB3 GLN A 49 -4.368 -10.613 -3.565 1.00 0.27 H new ATOM 0 HG2 GLN A 49 -4.359 -8.843 -1.091 1.00 0.84 H new ATOM 0 HG3 GLN A 49 -5.668 -9.924 -1.526 1.00 0.84 H new ATOM 0 HE21 GLN A 49 -3.859 -12.014 -2.616 1.00 2.51 H new ATOM 0 HE22 GLN A 49 -3.135 -12.791 -1.205 1.00 2.51 H new ATOM 789 N LEU A 50 -1.546 -8.089 -1.631 1.00 0.18 N ATOM 790 CA LEU A 50 -0.664 -7.906 -0.485 1.00 0.18 C ATOM 791 C LEU A 50 -1.394 -8.114 0.844 1.00 0.18 C ATOM 792 O LEU A 50 -2.487 -7.586 1.051 1.00 0.18 O ATOM 793 CB LEU A 50 -0.064 -6.475 -0.535 1.00 0.20 C ATOM 794 CG LEU A 50 0.779 -6.173 -1.807 1.00 0.29 C ATOM 795 CD1 LEU A 50 1.491 -4.835 -1.709 1.00 0.84 C ATOM 796 CD2 LEU A 50 1.791 -7.283 -2.048 1.00 0.77 C ATOM 0 H LEU A 50 -1.928 -7.213 -1.987 1.00 0.18 H new ATOM 0 HA LEU A 50 0.125 -8.655 -0.542 1.00 0.18 H new ATOM 0 HB2 LEU A 50 -0.877 -5.752 -0.473 1.00 0.20 H new ATOM 0 HB3 LEU A 50 0.563 -6.326 0.344 1.00 0.20 H new ATOM 0 HG LEU A 50 0.090 -6.123 -2.650 1.00 0.29 H new ATOM 0 HD11 LEU A 50 2.068 -4.663 -2.617 1.00 0.84 H new ATOM 0 HD12 LEU A 50 0.756 -4.039 -1.590 1.00 0.84 H new ATOM 0 HD13 LEU A 50 2.161 -4.841 -0.849 1.00 0.84 H new ATOM 0 HD21 LEU A 50 2.373 -7.057 -2.941 1.00 0.77 H new ATOM 0 HD22 LEU A 50 2.459 -7.359 -1.190 1.00 0.77 H new ATOM 0 HD23 LEU A 50 1.267 -8.229 -2.186 1.00 0.77 H new ATOM 808 N GLU A 51 -0.779 -8.888 1.741 1.00 0.17 N ATOM 809 CA GLU A 51 -1.350 -9.155 3.039 1.00 0.17 C ATOM 810 C GLU A 51 -0.613 -8.275 4.034 1.00 0.17 C ATOM 811 O GLU A 51 0.612 -8.330 4.134 1.00 0.18 O ATOM 812 CB GLU A 51 -1.132 -10.638 3.450 1.00 0.17 C ATOM 813 CG GLU A 51 -2.219 -11.266 4.342 1.00 0.67 C ATOM 814 CD GLU A 51 -2.581 -10.382 5.520 1.00 1.19 C ATOM 815 OE1 GLU A 51 -3.479 -9.529 5.367 1.00 1.49 O ATOM 816 OE2 GLU A 51 -1.965 -10.543 6.595 1.00 1.45 O ATOM 0 H GLU A 51 0.122 -9.339 1.579 1.00 0.17 H new ATOM 0 HA GLU A 51 -2.421 -8.956 3.018 1.00 0.17 H new ATOM 0 HB2 GLU A 51 -1.047 -11.236 2.542 1.00 0.17 H new ATOM 0 HB3 GLU A 51 -0.177 -10.712 3.971 1.00 0.17 H new ATOM 0 HG2 GLU A 51 -3.111 -11.455 3.745 1.00 0.67 H new ATOM 0 HG3 GLU A 51 -1.871 -12.232 4.709 1.00 0.67 H new ATOM 823 N ASP A 52 -1.365 -7.451 4.735 1.00 0.19 N ATOM 824 CA ASP A 52 -0.811 -6.535 5.726 1.00 0.23 C ATOM 825 C ASP A 52 0.300 -7.193 6.543 1.00 0.24 C ATOM 826 O ASP A 52 1.200 -6.517 7.035 1.00 0.30 O ATOM 827 CB ASP A 52 -1.924 -6.055 6.669 1.00 0.26 C ATOM 828 CG ASP A 52 -3.013 -5.287 5.945 1.00 0.29 C ATOM 829 OD1 ASP A 52 -3.373 -5.691 4.818 1.00 0.72 O ATOM 830 OD2 ASP A 52 -3.505 -4.282 6.501 1.00 0.84 O ATOM 0 H ASP A 52 -2.379 -7.393 4.638 1.00 0.19 H new ATOM 0 HA ASP A 52 -0.382 -5.687 5.192 1.00 0.23 H new ATOM 0 HB2 ASP A 52 -2.365 -6.916 7.172 1.00 0.26 H new ATOM 0 HB3 ASP A 52 -1.491 -5.421 7.443 1.00 0.26 H new ATOM 835 N GLY A 53 0.219 -8.515 6.692 1.00 0.20 N ATOM 836 CA GLY A 53 1.225 -9.241 7.479 1.00 0.22 C ATOM 837 C GLY A 53 2.604 -9.577 6.807 1.00 0.25 C ATOM 838 O GLY A 53 3.496 -9.989 7.551 1.00 0.28 O ATOM 0 H GLY A 53 -0.515 -9.098 6.289 1.00 0.20 H new ATOM 0 HA2 GLY A 53 1.428 -8.657 8.377 1.00 0.22 H new ATOM 0 HA3 GLY A 53 0.777 -10.180 7.804 1.00 0.22 H new ATOM 842 N ARG A 54 2.859 -9.438 5.459 1.00 0.27 N ATOM 843 CA ARG A 54 4.216 -9.810 4.958 1.00 0.32 C ATOM 844 C ARG A 54 5.111 -8.558 4.945 1.00 0.32 C ATOM 845 O ARG A 54 4.592 -7.454 4.783 1.00 0.31 O ATOM 846 CB ARG A 54 4.131 -10.411 3.481 1.00 0.37 C ATOM 847 CG ARG A 54 5.349 -9.995 2.490 1.00 0.96 C ATOM 848 CD ARG A 54 5.238 -8.528 1.927 1.00 1.95 C ATOM 849 NE ARG A 54 3.895 -7.995 2.093 1.00 2.48 N ATOM 850 CZ ARG A 54 2.861 -8.371 1.356 1.00 3.39 C ATOM 851 NH1 ARG A 54 3.013 -9.281 0.403 1.00 3.81 N ATOM 852 NH2 ARG A 54 1.673 -7.842 1.579 1.00 3.98 N ATOM 0 H ARG A 54 2.199 -9.100 4.759 1.00 0.27 H new ATOM 0 HA ARG A 54 4.636 -10.568 5.619 1.00 0.32 H new ATOM 0 HB2 ARG A 54 4.097 -11.498 3.551 1.00 0.37 H new ATOM 0 HB3 ARG A 54 3.192 -10.091 3.030 1.00 0.37 H new ATOM 0 HG2 ARG A 54 6.292 -10.098 3.026 1.00 0.96 H new ATOM 0 HG3 ARG A 54 5.380 -10.694 1.654 1.00 0.96 H new ATOM 0 HD2 ARG A 54 5.952 -7.885 2.441 1.00 1.95 H new ATOM 0 HD3 ARG A 54 5.506 -8.521 0.870 1.00 1.95 H new ATOM 0 HE ARG A 54 3.741 -7.293 2.817 1.00 2.48 H new ATOM 0 HH11 ARG A 54 3.930 -9.695 0.235 1.00 3.81 H new ATOM 0 HH12 ARG A 54 2.213 -9.567 -0.162 1.00 3.81 H new ATOM 0 HH21 ARG A 54 1.554 -7.147 2.316 1.00 3.98 H new ATOM 0 HH22 ARG A 54 0.873 -8.128 1.014 1.00 3.98 H new ATOM 866 N THR A 55 6.444 -8.694 5.113 1.00 0.35 N ATOM 867 CA THR A 55 7.290 -7.478 5.019 1.00 0.38 C ATOM 868 C THR A 55 7.809 -7.348 3.583 1.00 0.42 C ATOM 869 O THR A 55 8.019 -8.352 2.902 1.00 0.44 O ATOM 870 CB THR A 55 8.478 -7.437 6.028 1.00 0.44 C ATOM 871 OG1 THR A 55 9.372 -8.526 5.790 1.00 0.81 O ATOM 872 CG2 THR A 55 7.961 -7.516 7.456 1.00 0.65 C ATOM 0 H THR A 55 6.935 -9.568 5.302 1.00 0.35 H new ATOM 0 HA THR A 55 6.657 -6.633 5.289 1.00 0.38 H new ATOM 0 HB THR A 55 9.011 -6.497 5.888 1.00 0.44 H new ATOM 0 HG1 THR A 55 10.181 -8.194 5.348 1.00 0.81 H new ATOM 0 HG21 THR A 55 8.801 -7.486 8.149 1.00 0.65 H new ATOM 0 HG22 THR A 55 7.300 -6.672 7.651 1.00 0.65 H new ATOM 0 HG23 THR A 55 7.411 -8.447 7.593 1.00 0.65 H new ATOM 880 N LEU A 56 8.037 -6.115 3.137 1.00 0.43 N ATOM 881 CA LEU A 56 8.462 -5.898 1.748 1.00 0.49 C ATOM 882 C LEU A 56 9.842 -6.527 1.454 1.00 0.53 C ATOM 883 O LEU A 56 10.185 -6.704 0.285 1.00 0.59 O ATOM 884 CB LEU A 56 8.377 -4.398 1.280 1.00 0.51 C ATOM 885 CG LEU A 56 7.659 -3.395 2.229 1.00 0.51 C ATOM 886 CD1 LEU A 56 8.627 -2.725 3.209 1.00 0.50 C ATOM 887 CD2 LEU A 56 6.941 -2.261 1.467 1.00 0.79 C ATOM 0 H LEU A 56 7.939 -5.268 3.697 1.00 0.43 H new ATOM 0 HA LEU A 56 7.730 -6.428 1.138 1.00 0.49 H new ATOM 0 HB2 LEU A 56 9.392 -4.038 1.114 1.00 0.51 H new ATOM 0 HB3 LEU A 56 7.869 -4.373 0.316 1.00 0.51 H new ATOM 0 HG LEU A 56 6.932 -4.005 2.765 1.00 0.51 H new ATOM 0 HD11 LEU A 56 8.077 -2.035 3.849 1.00 0.50 H new ATOM 0 HD12 LEU A 56 9.107 -3.486 3.824 1.00 0.50 H new ATOM 0 HD13 LEU A 56 9.387 -2.177 2.652 1.00 0.50 H new ATOM 0 HD21 LEU A 56 6.458 -1.592 2.180 1.00 0.79 H new ATOM 0 HD22 LEU A 56 7.668 -1.701 0.879 1.00 0.79 H new ATOM 0 HD23 LEU A 56 6.189 -2.688 0.803 1.00 0.79 H new ATOM 899 N SER A 57 10.646 -6.867 2.486 1.00 0.54 N ATOM 900 CA SER A 57 11.969 -7.458 2.253 1.00 0.63 C ATOM 901 C SER A 57 11.851 -8.816 1.577 1.00 0.73 C ATOM 902 O SER A 57 12.481 -9.077 0.544 1.00 0.79 O ATOM 903 CB SER A 57 12.722 -7.622 3.599 1.00 0.71 C ATOM 904 OG SER A 57 11.957 -8.405 4.499 1.00 1.71 O ATOM 0 H SER A 57 10.402 -6.743 3.469 1.00 0.54 H new ATOM 0 HA SER A 57 12.525 -6.787 1.597 1.00 0.63 H new ATOM 0 HB2 SER A 57 13.689 -8.094 3.427 1.00 0.71 H new ATOM 0 HB3 SER A 57 12.919 -6.643 4.035 1.00 0.71 H new ATOM 0 HG SER A 57 12.444 -8.502 5.344 1.00 1.71 H new ATOM 910 N ASP A 58 10.993 -9.657 2.132 1.00 0.77 N ATOM 911 CA ASP A 58 10.802 -10.996 1.591 1.00 0.87 C ATOM 912 C ASP A 58 10.224 -10.868 0.198 1.00 0.87 C ATOM 913 O ASP A 58 10.357 -11.766 -0.633 1.00 0.92 O ATOM 914 CB ASP A 58 9.855 -11.859 2.476 1.00 0.93 C ATOM 915 CG ASP A 58 10.555 -13.090 3.017 1.00 1.06 C ATOM 916 OD1 ASP A 58 10.647 -14.093 2.279 1.00 1.15 O ATOM 917 OD2 ASP A 58 11.011 -13.052 4.180 1.00 1.11 O ATOM 0 H ASP A 58 10.422 -9.441 2.949 1.00 0.77 H new ATOM 0 HA ASP A 58 11.768 -11.501 1.569 1.00 0.87 H new ATOM 0 HB2 ASP A 58 9.485 -11.257 3.306 1.00 0.93 H new ATOM 0 HB3 ASP A 58 8.987 -12.162 1.891 1.00 0.93 H new ATOM 922 N TYR A 59 9.580 -9.736 -0.045 1.00 0.84 N ATOM 923 CA TYR A 59 8.995 -9.470 -1.340 1.00 0.84 C ATOM 924 C TYR A 59 9.960 -8.644 -2.192 1.00 0.82 C ATOM 925 O TYR A 59 9.494 -7.803 -2.925 1.00 0.80 O ATOM 926 CB TYR A 59 7.676 -8.675 -1.164 1.00 0.88 C ATOM 927 CG TYR A 59 6.655 -8.960 -2.220 1.00 0.80 C ATOM 928 CD1 TYR A 59 6.990 -9.148 -3.561 1.00 1.19 C ATOM 929 CD2 TYR A 59 5.338 -9.024 -1.861 1.00 0.66 C ATOM 930 CE1 TYR A 59 6.013 -9.396 -4.503 1.00 1.47 C ATOM 931 CE2 TYR A 59 4.367 -9.269 -2.781 1.00 0.95 C ATOM 932 CZ TYR A 59 4.697 -9.455 -4.106 1.00 1.36 C ATOM 933 OH TYR A 59 3.708 -9.700 -5.032 1.00 1.77 O ATOM 0 H TYR A 59 9.452 -8.991 0.640 1.00 0.84 H new ATOM 0 HA TYR A 59 8.793 -10.420 -1.835 1.00 0.84 H new ATOM 0 HB2 TYR A 59 7.250 -8.907 -0.188 1.00 0.88 H new ATOM 0 HB3 TYR A 59 7.902 -7.609 -1.168 1.00 0.88 H new ATOM 0 HD1 TYR A 59 8.025 -9.099 -3.865 1.00 1.19 H new ATOM 0 HD2 TYR A 59 5.063 -8.877 -0.827 1.00 0.66 H new ATOM 0 HE1 TYR A 59 6.278 -9.542 -5.540 1.00 1.47 H new ATOM 0 HE2 TYR A 59 3.333 -9.318 -2.472 1.00 0.95 H new ATOM 0 HH TYR A 59 2.836 -9.710 -4.585 1.00 1.77 H new ATOM 943 N ASN A 60 11.262 -9.027 -2.196 1.00 0.84 N ATOM 944 CA ASN A 60 12.370 -8.342 -2.982 1.00 0.84 C ATOM 945 C ASN A 60 12.044 -6.996 -3.696 1.00 0.76 C ATOM 946 O ASN A 60 12.863 -6.520 -4.485 1.00 0.80 O ATOM 947 CB ASN A 60 12.842 -9.281 -4.126 1.00 0.95 C ATOM 948 CG ASN A 60 11.656 -9.757 -5.008 1.00 1.01 C ATOM 949 OD1 ASN A 60 11.581 -10.949 -5.310 1.00 1.12 O ATOM 950 ND2 ASN A 60 10.716 -8.862 -5.460 1.00 0.96 N ATOM 0 H ASN A 60 11.596 -9.825 -1.655 1.00 0.84 H new ATOM 0 HA ASN A 60 13.099 -8.122 -2.202 1.00 0.84 H new ATOM 0 HB2 ASN A 60 13.570 -8.760 -4.747 1.00 0.95 H new ATOM 0 HB3 ASN A 60 13.348 -10.147 -3.700 1.00 0.95 H new ATOM 0 HD21 ASN A 60 9.949 -9.183 -6.050 1.00 0.96 H new ATOM 0 HD22 ASN A 60 10.786 -7.877 -5.205 1.00 0.96 H new ATOM 957 N ILE A 61 10.901 -6.387 -3.441 1.00 0.68 N ATOM 958 CA ILE A 61 10.532 -5.152 -4.132 1.00 0.63 C ATOM 959 C ILE A 61 11.469 -4.020 -3.717 1.00 0.50 C ATOM 960 O ILE A 61 11.645 -3.763 -2.527 1.00 0.42 O ATOM 961 CB ILE A 61 9.046 -4.741 -3.862 1.00 0.59 C ATOM 962 CG1 ILE A 61 8.046 -5.804 -4.398 1.00 0.84 C ATOM 963 CG2 ILE A 61 8.743 -3.422 -4.528 1.00 0.61 C ATOM 964 CD1 ILE A 61 6.584 -5.370 -4.374 1.00 0.92 C ATOM 0 H ILE A 61 10.212 -6.719 -2.766 1.00 0.68 H new ATOM 0 HA ILE A 61 10.629 -5.338 -5.202 1.00 0.63 H new ATOM 0 HB ILE A 61 8.927 -4.660 -2.782 1.00 0.59 H new ATOM 0 HG12 ILE A 61 8.319 -6.057 -5.422 1.00 0.84 H new ATOM 0 HG13 ILE A 61 8.151 -6.713 -3.806 1.00 0.84 H new ATOM 0 HG21 ILE A 61 7.707 -3.146 -4.334 1.00 0.61 H new ATOM 0 HG22 ILE A 61 9.404 -2.653 -4.129 1.00 0.61 H new ATOM 0 HG23 ILE A 61 8.899 -3.513 -5.603 1.00 0.61 H new ATOM 0 HD11 ILE A 61 5.960 -6.173 -4.765 1.00 0.92 H new ATOM 0 HD12 ILE A 61 6.288 -5.146 -3.349 1.00 0.92 H new ATOM 0 HD13 ILE A 61 6.459 -4.480 -4.990 1.00 0.92 H new ATOM 976 N GLN A 62 12.070 -3.342 -4.698 1.00 0.51 N ATOM 977 CA GLN A 62 13.015 -2.256 -4.385 1.00 0.44 C ATOM 978 C GLN A 62 12.363 -0.871 -4.479 1.00 0.31 C ATOM 979 O GLN A 62 11.211 -0.715 -4.876 1.00 0.29 O ATOM 980 CB GLN A 62 14.281 -2.292 -5.315 1.00 0.56 C ATOM 981 CG GLN A 62 15.296 -3.446 -5.044 1.00 1.16 C ATOM 982 CD GLN A 62 16.207 -3.127 -3.873 1.00 1.77 C ATOM 983 OE1 GLN A 62 15.899 -3.451 -2.726 1.00 2.24 O ATOM 984 NE2 GLN A 62 17.335 -2.487 -4.159 1.00 2.50 N ATOM 0 H GLN A 62 11.928 -3.516 -5.693 1.00 0.51 H new ATOM 0 HA GLN A 62 13.326 -2.426 -3.354 1.00 0.44 H new ATOM 0 HB2 GLN A 62 13.945 -2.365 -6.349 1.00 0.56 H new ATOM 0 HB3 GLN A 62 14.807 -1.342 -5.217 1.00 0.56 H new ATOM 0 HG2 GLN A 62 14.753 -4.369 -4.842 1.00 1.16 H new ATOM 0 HG3 GLN A 62 15.897 -3.619 -5.937 1.00 1.16 H new ATOM 0 HE21 GLN A 62 17.549 -2.238 -5.125 1.00 2.50 H new ATOM 0 HE22 GLN A 62 17.987 -2.244 -3.413 1.00 2.50 H new ATOM 993 N LYS A 63 13.166 0.115 -4.100 1.00 0.30 N ATOM 994 CA LYS A 63 12.787 1.535 -4.091 1.00 0.24 C ATOM 995 C LYS A 63 12.090 2.023 -5.374 1.00 0.21 C ATOM 996 O LYS A 63 12.469 1.655 -6.486 1.00 0.24 O ATOM 997 CB LYS A 63 14.044 2.394 -3.845 1.00 0.34 C ATOM 998 CG LYS A 63 13.755 3.883 -3.749 1.00 1.31 C ATOM 999 CD LYS A 63 15.022 4.679 -3.479 1.00 1.67 C ATOM 1000 CE LYS A 63 14.763 6.177 -3.524 1.00 2.63 C ATOM 1001 NZ LYS A 63 14.321 6.624 -4.873 1.00 2.96 N ATOM 0 H LYS A 63 14.122 -0.047 -3.782 1.00 0.30 H new ATOM 0 HA LYS A 63 12.056 1.644 -3.290 1.00 0.24 H new ATOM 0 HB2 LYS A 63 14.523 2.065 -2.923 1.00 0.34 H new ATOM 0 HB3 LYS A 63 14.755 2.222 -4.653 1.00 0.34 H new ATOM 0 HG2 LYS A 63 13.299 4.227 -4.677 1.00 1.31 H new ATOM 0 HG3 LYS A 63 13.033 4.064 -2.953 1.00 1.31 H new ATOM 0 HD2 LYS A 63 15.421 4.408 -2.502 1.00 1.67 H new ATOM 0 HD3 LYS A 63 15.780 4.418 -4.217 1.00 1.67 H new ATOM 0 HE2 LYS A 63 14.002 6.436 -2.788 1.00 2.63 H new ATOM 0 HE3 LYS A 63 15.671 6.711 -3.244 1.00 2.63 H new ATOM 0 HZ1 LYS A 63 14.431 7.655 -4.950 1.00 2.96 H new ATOM 0 HZ2 LYS A 63 14.901 6.158 -5.600 1.00 2.96 H new ATOM 0 HZ3 LYS A 63 13.322 6.371 -5.012 1.00 2.96 H new ATOM 1015 N GLU A 64 11.045 2.853 -5.174 1.00 0.19 N ATOM 1016 CA GLU A 64 10.290 3.495 -6.273 1.00 0.21 C ATOM 1017 C GLU A 64 9.277 2.571 -6.967 1.00 0.24 C ATOM 1018 O GLU A 64 9.079 2.676 -8.177 1.00 0.31 O ATOM 1019 CB GLU A 64 11.259 4.113 -7.325 1.00 0.25 C ATOM 1020 CG GLU A 64 10.596 5.121 -8.278 1.00 0.30 C ATOM 1021 CD GLU A 64 11.442 5.391 -9.509 1.00 1.40 C ATOM 1022 OE1 GLU A 64 12.435 6.141 -9.394 1.00 1.59 O ATOM 1023 OE2 GLU A 64 11.111 4.855 -10.586 1.00 2.25 O ATOM 0 H GLU A 64 10.700 3.098 -4.246 1.00 0.19 H new ATOM 0 HA GLU A 64 9.706 4.284 -5.799 1.00 0.21 H new ATOM 0 HB2 GLU A 64 12.077 4.609 -6.802 1.00 0.25 H new ATOM 0 HB3 GLU A 64 11.699 3.308 -7.914 1.00 0.25 H new ATOM 0 HG2 GLU A 64 9.622 4.741 -8.585 1.00 0.30 H new ATOM 0 HG3 GLU A 64 10.420 6.057 -7.748 1.00 0.30 H new ATOM 1030 N SER A 65 8.632 1.663 -6.229 1.00 0.24 N ATOM 1031 CA SER A 65 7.630 0.780 -6.856 1.00 0.28 C ATOM 1032 C SER A 65 6.248 1.456 -6.833 1.00 0.20 C ATOM 1033 O SER A 65 5.945 2.218 -5.895 1.00 0.17 O ATOM 1034 CB SER A 65 7.576 -0.551 -6.079 1.00 0.41 C ATOM 1035 OG SER A 65 8.733 -0.695 -5.280 1.00 1.30 O ATOM 0 H SER A 65 8.774 1.518 -5.230 1.00 0.24 H new ATOM 0 HA SER A 65 7.909 0.588 -7.892 1.00 0.28 H new ATOM 0 HB2 SER A 65 6.685 -0.578 -5.451 1.00 0.41 H new ATOM 0 HB3 SER A 65 7.500 -1.385 -6.776 1.00 0.41 H new ATOM 0 HG SER A 65 9.530 -0.664 -5.850 1.00 1.30 H new ATOM 1041 N THR A 66 5.407 1.226 -7.859 1.00 0.23 N ATOM 1042 CA THR A 66 4.060 1.811 -7.833 1.00 0.19 C ATOM 1043 C THR A 66 2.990 0.744 -7.601 1.00 0.18 C ATOM 1044 O THR A 66 2.845 -0.188 -8.392 1.00 0.23 O ATOM 1045 CB THR A 66 3.741 2.601 -9.129 1.00 0.25 C ATOM 1046 OG1 THR A 66 4.563 3.770 -9.196 1.00 0.25 O ATOM 1047 CG2 THR A 66 2.278 3.018 -9.159 1.00 0.33 C ATOM 0 H THR A 66 5.625 0.664 -8.682 1.00 0.23 H new ATOM 0 HA THR A 66 4.046 2.510 -6.997 1.00 0.19 H new ATOM 0 HB THR A 66 3.942 1.955 -9.983 1.00 0.25 H new ATOM 0 HG1 THR A 66 4.360 4.266 -10.017 1.00 0.25 H new ATOM 0 HG21 THR A 66 2.076 3.571 -10.076 1.00 0.33 H new ATOM 0 HG22 THR A 66 1.646 2.131 -9.123 1.00 0.33 H new ATOM 0 HG23 THR A 66 2.063 3.652 -8.299 1.00 0.33 H new ATOM 1055 N LEU A 67 2.241 0.893 -6.507 1.00 0.17 N ATOM 1056 CA LEU A 67 1.172 -0.056 -6.143 1.00 0.20 C ATOM 1057 C LEU A 67 -0.242 0.546 -6.329 1.00 0.20 C ATOM 1058 O LEU A 67 -0.425 1.758 -6.226 1.00 0.19 O ATOM 1059 CB LEU A 67 1.430 -0.466 -4.674 1.00 0.22 C ATOM 1060 CG LEU A 67 2.680 -1.336 -4.550 1.00 0.24 C ATOM 1061 CD1 LEU A 67 3.540 -0.929 -3.364 1.00 0.30 C ATOM 1062 CD2 LEU A 67 2.329 -2.815 -4.453 1.00 0.31 C ATOM 0 H LEU A 67 2.352 1.665 -5.850 1.00 0.17 H new ATOM 0 HA LEU A 67 1.197 -0.924 -6.802 1.00 0.20 H new ATOM 0 HB2 LEU A 67 1.544 0.427 -4.060 1.00 0.22 H new ATOM 0 HB3 LEU A 67 0.567 -1.009 -4.289 1.00 0.22 H new ATOM 0 HG LEU A 67 3.257 -1.176 -5.461 1.00 0.24 H new ATOM 0 HD11 LEU A 67 4.418 -1.573 -3.313 1.00 0.30 H new ATOM 0 HD12 LEU A 67 3.857 0.107 -3.483 1.00 0.30 H new ATOM 0 HD13 LEU A 67 2.963 -1.029 -2.445 1.00 0.30 H new ATOM 0 HD21 LEU A 67 3.244 -3.401 -4.366 1.00 0.31 H new ATOM 0 HD22 LEU A 67 1.705 -2.984 -3.575 1.00 0.31 H new ATOM 0 HD23 LEU A 67 1.787 -3.120 -5.348 1.00 0.31 H new ATOM 1074 N HIS A 68 -1.234 -0.321 -6.604 1.00 0.21 N ATOM 1075 CA HIS A 68 -2.639 0.119 -6.807 1.00 0.21 C ATOM 1076 C HIS A 68 -3.460 -0.187 -5.533 1.00 0.20 C ATOM 1077 O HIS A 68 -3.532 -1.341 -5.114 1.00 0.20 O ATOM 1078 CB HIS A 68 -3.301 -0.550 -8.076 1.00 0.22 C ATOM 1079 CG HIS A 68 -3.666 0.454 -9.124 1.00 0.24 C ATOM 1080 ND1 HIS A 68 -4.968 0.816 -9.405 1.00 0.86 N ATOM 1081 CD2 HIS A 68 -2.889 1.171 -9.970 1.00 0.92 C ATOM 1082 CE1 HIS A 68 -4.974 1.712 -10.376 1.00 0.62 C ATOM 1083 NE2 HIS A 68 -3.725 1.944 -10.736 1.00 0.56 N ATOM 0 H HIS A 68 -1.096 -1.328 -6.692 1.00 0.21 H new ATOM 0 HA HIS A 68 -2.634 1.193 -6.991 1.00 0.21 H new ATOM 0 HB2 HIS A 68 -2.611 -1.280 -8.500 1.00 0.22 H new ATOM 0 HB3 HIS A 68 -4.195 -1.095 -7.772 1.00 0.22 H new ATOM 0 HD2 HIS A 68 -1.811 1.140 -10.031 1.00 0.92 H new ATOM 0 HE1 HIS A 68 -5.851 2.176 -10.803 1.00 0.62 H new ATOM 0 HE2 HIS A 68 -3.429 2.593 -11.465 1.00 0.56 H new ATOM 1092 N SER A 69 -4.043 0.833 -4.889 1.00 0.21 N ATOM 1093 CA SER A 69 -4.852 0.594 -3.657 1.00 0.21 C ATOM 1094 C SER A 69 -6.300 0.324 -4.054 1.00 0.22 C ATOM 1095 O SER A 69 -6.891 1.115 -4.792 1.00 0.24 O ATOM 1096 CB SER A 69 -4.804 1.793 -2.672 1.00 0.23 C ATOM 1097 OG SER A 69 -5.342 1.419 -1.417 1.00 0.26 O ATOM 0 H SER A 69 -3.981 1.809 -5.179 1.00 0.21 H new ATOM 0 HA SER A 69 -4.423 -0.266 -3.143 1.00 0.21 H new ATOM 0 HB2 SER A 69 -3.775 2.130 -2.548 1.00 0.23 H new ATOM 0 HB3 SER A 69 -5.367 2.632 -3.081 1.00 0.23 H new ATOM 0 HG SER A 69 -4.789 0.713 -1.021 1.00 0.26 H new ATOM 1103 N VAL A 70 -6.887 -0.784 -3.577 1.00 0.23 N ATOM 1104 CA VAL A 70 -8.278 -1.098 -3.978 1.00 0.27 C ATOM 1105 C VAL A 70 -9.223 -1.241 -2.771 1.00 0.29 C ATOM 1106 O VAL A 70 -8.810 -1.610 -1.673 1.00 0.27 O ATOM 1107 CB VAL A 70 -8.341 -2.392 -4.854 1.00 0.32 C ATOM 1108 CG1 VAL A 70 -6.951 -2.973 -5.047 1.00 0.89 C ATOM 1109 CG2 VAL A 70 -9.271 -3.437 -4.245 1.00 0.99 C ATOM 0 H VAL A 70 -6.451 -1.453 -2.943 1.00 0.23 H new ATOM 0 HA VAL A 70 -8.619 -0.249 -4.571 1.00 0.27 H new ATOM 0 HB VAL A 70 -8.745 -2.111 -5.827 1.00 0.32 H new ATOM 0 HG11 VAL A 70 -7.014 -3.873 -5.659 1.00 0.89 H new ATOM 0 HG12 VAL A 70 -6.316 -2.240 -5.545 1.00 0.89 H new ATOM 0 HG13 VAL A 70 -6.523 -3.224 -4.076 1.00 0.89 H new ATOM 0 HG21 VAL A 70 -9.290 -4.322 -4.881 1.00 0.99 H new ATOM 0 HG22 VAL A 70 -8.911 -3.710 -3.253 1.00 0.99 H new ATOM 0 HG23 VAL A 70 -10.277 -3.026 -4.165 1.00 0.99 H new ATOM 1119 N LEU A 71 -10.503 -0.942 -3.013 1.00 0.36 N ATOM 1120 CA LEU A 71 -11.554 -1.006 -1.959 1.00 0.41 C ATOM 1121 C LEU A 71 -12.309 -2.339 -1.983 1.00 0.48 C ATOM 1122 O LEU A 71 -12.432 -2.976 -3.029 1.00 0.52 O ATOM 1123 CB LEU A 71 -12.567 0.172 -2.070 1.00 0.49 C ATOM 1124 CG LEU A 71 -12.108 1.467 -1.408 1.00 0.55 C ATOM 1125 CD1 LEU A 71 -11.054 2.155 -2.253 1.00 0.91 C ATOM 1126 CD2 LEU A 71 -13.293 2.383 -1.192 1.00 0.86 C ATOM 0 H LEU A 71 -10.850 -0.651 -3.927 1.00 0.36 H new ATOM 0 HA LEU A 71 -11.030 -0.921 -1.007 1.00 0.41 H new ATOM 0 HB2 LEU A 71 -12.763 0.368 -3.124 1.00 0.49 H new ATOM 0 HB3 LEU A 71 -13.512 -0.135 -1.622 1.00 0.49 H new ATOM 0 HG LEU A 71 -11.665 1.228 -0.441 1.00 0.55 H new ATOM 0 HD11 LEU A 71 -10.740 3.077 -1.763 1.00 0.91 H new ATOM 0 HD12 LEU A 71 -10.194 1.495 -2.371 1.00 0.91 H new ATOM 0 HD13 LEU A 71 -11.469 2.388 -3.234 1.00 0.91 H new ATOM 0 HD21 LEU A 71 -12.958 3.306 -0.719 1.00 0.86 H new ATOM 0 HD22 LEU A 71 -13.754 2.614 -2.152 1.00 0.86 H new ATOM 0 HD23 LEU A 71 -14.022 1.890 -0.549 1.00 0.86 H new