USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 629 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 148:sc= 1.04 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 0.65 USER MOD Set 2.1: A 22 THR OG1 : rot 180:sc=0.000929 USER MOD Set 2.2: A 25 ASN : amide:sc= 0.618 K(o=0.62,f=-4.8!) USER MOD Set 3.1: A 7 THR OG1 : rot 137:sc= 0.599 USER MOD Set 3.2: A 9 THR OG1 : rot 180:sc= 0.495 USER MOD Single : A 1 MET CE :methyl -168:sc= -0.684 (180deg=-0.763) USER MOD Single : A 1 MET N :NH3+ -159:sc= 1.27 (180deg=1.18) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=-0.054) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -145:sc= 1.17 (180deg=-0.527!) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ 154:sc= 1.29 (180deg=1.26) USER MOD Single : A 29 LYS NZ :NH3+ -175:sc= -0.0427 (180deg=-0.0903) USER MOD Single : A 31 GLN : amide:sc= -1.02 X(o=-1,f=-1.2) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.0021 K(o=-0.0021,f=-1.6!) USER MOD Single : A 41 GLN : amide:sc= 0.919 K(o=0.92,f=-1.3) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 130:sc= 0.333 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= -0.0112 X(o=-0.011,f=0.063) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 90:sc= 0.514 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 12.844 -4.212 -3.129 1.00 0.78 N ATOM 2 CA MET A 1 12.324 -4.242 -1.743 1.00 0.70 C ATOM 3 C MET A 1 11.017 -4.955 -1.673 1.00 0.62 C ATOM 4 O MET A 1 10.080 -4.615 -2.393 1.00 0.68 O ATOM 5 CB MET A 1 12.213 -2.850 -1.098 1.00 0.75 C ATOM 6 CG MET A 1 11.587 -2.717 0.291 1.00 0.79 C ATOM 7 SD MET A 1 11.807 -1.175 1.231 1.00 1.10 S ATOM 8 CE MET A 1 10.782 -0.047 0.243 1.00 0.84 C ATOM 0 H1 MET A 1 13.870 -4.046 -3.111 1.00 0.78 H new ATOM 0 H2 MET A 1 12.649 -5.122 -3.593 1.00 0.78 H new ATOM 0 H3 MET A 1 12.379 -3.447 -3.658 1.00 0.78 H new ATOM 0 HA MET A 1 13.063 -4.794 -1.162 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.218 -2.432 -1.046 1.00 0.75 H new ATOM 0 HB3 MET A 1 11.640 -2.219 -1.777 1.00 0.75 H new ATOM 0 HG2 MET A 1 10.515 -2.883 0.183 1.00 0.79 H new ATOM 0 HG3 MET A 1 11.976 -3.531 0.903 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.972 0.981 0.551 1.00 0.84 H new ATOM 0 HE2 MET A 1 11.029 -0.161 -0.813 1.00 0.84 H new ATOM 0 HE3 MET A 1 9.729 -0.283 0.397 1.00 0.84 H new ATOM 20 N GLN A 2 10.945 -6.041 -0.882 1.00 0.59 N ATOM 21 CA GLN A 2 9.838 -6.946 -0.862 1.00 0.56 C ATOM 22 C GLN A 2 9.025 -6.531 0.316 1.00 0.50 C ATOM 23 O GLN A 2 9.418 -6.669 1.473 1.00 0.60 O ATOM 24 CB GLN A 2 10.277 -8.420 -0.912 1.00 0.71 C ATOM 25 CG GLN A 2 8.999 -9.218 -1.184 1.00 1.15 C ATOM 26 CD GLN A 2 9.305 -10.698 -1.363 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.830 -11.413 -0.483 1.00 1.87 O ATOM 28 NE2 GLN A 2 9.928 -11.217 -2.454 1.00 1.72 N ATOM 0 H GLN A 2 11.687 -6.298 -0.231 1.00 0.59 H new ATOM 0 HA GLN A 2 9.219 -6.890 -1.758 1.00 0.56 H new ATOM 0 HB2 GLN A 2 11.016 -8.583 -1.696 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.737 -8.725 0.028 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.301 -9.085 -0.358 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.510 -8.834 -2.079 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.311 -10.596 -3.166 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.012 -12.228 -2.560 1.00 1.72 H new ATOM 37 N ILE A 3 7.814 -6.053 -0.022 1.00 0.44 N ATOM 38 CA ILE A 3 6.826 -5.577 0.895 1.00 0.42 C ATOM 39 C ILE A 3 5.614 -6.437 0.781 1.00 0.40 C ATOM 40 O ILE A 3 5.368 -7.020 -0.274 1.00 0.50 O ATOM 41 CB ILE A 3 6.422 -4.141 0.740 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.642 -3.873 -0.558 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.716 -3.318 0.851 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.076 -2.464 -0.729 1.00 0.72 C ATOM 0 H ILE A 3 7.507 -5.996 -0.993 1.00 0.44 H new ATOM 0 HA ILE A 3 7.294 -5.634 1.878 1.00 0.42 H new ATOM 0 HB ILE A 3 5.718 -3.852 1.520 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.300 -4.082 -1.402 1.00 0.55 H new ATOM 0 HG13 ILE A 3 4.816 -4.582 -0.614 1.00 0.55 H new ATOM 0 HG21 ILE A 3 7.483 -2.258 0.745 1.00 0.61 H new ATOM 0 HG22 ILE A 3 8.176 -3.493 1.823 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.407 -3.618 0.063 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.548 -2.397 -1.680 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.385 -2.248 0.086 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.891 -1.740 -0.715 1.00 0.72 H new ATOM 56 N PHE A 4 4.833 -6.506 1.874 1.00 0.37 N ATOM 57 CA PHE A 4 3.658 -7.263 2.177 1.00 0.38 C ATOM 58 C PHE A 4 2.526 -6.335 2.456 1.00 0.39 C ATOM 59 O PHE A 4 2.594 -5.590 3.432 1.00 0.60 O ATOM 60 CB PHE A 4 3.855 -8.120 3.438 1.00 0.45 C ATOM 61 CG PHE A 4 5.171 -8.813 3.528 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.440 -9.864 2.683 1.00 1.30 C ATOM 63 CD2 PHE A 4 6.107 -8.502 4.487 1.00 1.16 C ATOM 64 CE1 PHE A 4 6.626 -10.554 2.771 1.00 1.40 C ATOM 65 CE2 PHE A 4 7.310 -9.165 4.547 1.00 1.23 C ATOM 66 CZ PHE A 4 7.550 -10.257 3.746 1.00 0.85 C ATOM 0 H PHE A 4 5.076 -5.928 2.678 1.00 0.37 H new ATOM 0 HA PHE A 4 3.453 -7.904 1.319 1.00 0.38 H new ATOM 0 HB2 PHE A 4 3.736 -7.483 4.314 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.064 -8.868 3.478 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.710 -10.151 1.941 1.00 1.30 H new ATOM 0 HD2 PHE A 4 5.893 -7.724 5.205 1.00 1.16 H new ATOM 0 HE1 PHE A 4 6.836 -11.342 2.063 1.00 1.40 H new ATOM 0 HE2 PHE A 4 8.074 -8.825 5.230 1.00 1.23 H new ATOM 0 HZ PHE A 4 8.435 -10.862 3.878 1.00 0.85 H new ATOM 76 N VAL A 5 1.485 -6.307 1.605 1.00 0.35 N ATOM 77 CA VAL A 5 0.317 -5.503 1.789 1.00 0.35 C ATOM 78 C VAL A 5 -0.664 -6.533 2.236 1.00 0.35 C ATOM 79 O VAL A 5 -0.977 -7.468 1.503 1.00 0.46 O ATOM 80 CB VAL A 5 -0.057 -4.796 0.521 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.272 -3.886 0.767 1.00 0.58 C ATOM 82 CG2 VAL A 5 1.220 -4.104 0.016 1.00 0.56 C ATOM 0 H VAL A 5 1.456 -6.868 0.754 1.00 0.35 H new ATOM 0 HA VAL A 5 0.412 -4.681 2.499 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.396 -5.463 -0.272 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.538 -3.376 -0.159 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.115 -4.488 1.104 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -1.025 -3.148 1.530 1.00 0.58 H new ATOM 0 HG21 VAL A 5 1.003 -3.571 -0.910 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.572 -3.397 0.767 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.991 -4.852 -0.168 1.00 0.56 H new ATOM 92 N LYS A 6 -1.226 -6.325 3.440 1.00 0.36 N ATOM 93 CA LYS A 6 -2.225 -7.107 4.100 1.00 0.39 C ATOM 94 C LYS A 6 -3.573 -6.495 3.935 1.00 0.46 C ATOM 95 O LYS A 6 -3.672 -5.269 3.965 1.00 0.53 O ATOM 96 CB LYS A 6 -1.926 -7.341 5.590 1.00 0.54 C ATOM 97 CG LYS A 6 -0.578 -7.992 5.907 1.00 1.22 C ATOM 98 CD LYS A 6 -0.536 -9.147 6.909 1.00 1.37 C ATOM 99 CE LYS A 6 -0.788 -8.890 8.397 1.00 1.93 C ATOM 100 NZ LYS A 6 -0.557 -10.093 9.227 1.00 2.09 N ATOM 0 H LYS A 6 -0.950 -5.524 4.008 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.211 -8.085 3.618 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -1.974 -6.382 6.105 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -2.716 -7.966 6.005 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -0.157 -8.353 4.969 1.00 1.22 H new ATOM 0 HG3 LYS A 6 0.087 -7.211 6.275 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -1.268 -9.885 6.581 1.00 1.37 H new ATOM 0 HD3 LYS A 6 0.446 -9.612 6.824 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -0.136 -8.086 8.739 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -1.814 -8.549 8.535 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -0.741 -9.867 10.225 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -1.197 -10.854 8.921 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 0.429 -10.405 9.119 1.00 2.09 H new ATOM 114 N THR A 7 -4.625 -7.275 3.628 1.00 0.58 N ATOM 115 CA THR A 7 -5.992 -6.858 3.572 1.00 0.78 C ATOM 116 C THR A 7 -6.698 -7.073 4.867 1.00 0.94 C ATOM 117 O THR A 7 -6.113 -7.620 5.800 1.00 0.99 O ATOM 118 CB THR A 7 -6.766 -7.375 2.396 1.00 0.90 C ATOM 119 OG1 THR A 7 -6.899 -8.789 2.408 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.958 -7.045 1.130 1.00 0.92 C ATOM 0 H THR A 7 -4.512 -8.264 3.404 1.00 0.58 H new ATOM 0 HA THR A 7 -5.945 -5.782 3.401 1.00 0.78 H new ATOM 0 HB THR A 7 -7.756 -6.919 2.428 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.815 -9.034 2.161 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.493 -7.408 0.252 1.00 0.92 H new ATOM 0 HG22 THR A 7 -5.826 -5.966 1.054 1.00 0.92 H new ATOM 0 HG23 THR A 7 -4.982 -7.527 1.185 1.00 0.92 H new ATOM 128 N LEU A 8 -8.010 -6.781 4.910 1.00 1.17 N ATOM 129 CA LEU A 8 -8.929 -7.107 5.955 1.00 1.39 C ATOM 130 C LEU A 8 -9.655 -8.373 5.659 1.00 1.44 C ATOM 131 O LEU A 8 -10.181 -8.975 6.594 1.00 1.60 O ATOM 132 CB LEU A 8 -9.938 -5.998 6.300 1.00 1.66 C ATOM 133 CG LEU A 8 -9.416 -4.659 6.846 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.504 -3.623 7.174 1.00 2.53 C ATOM 135 CD2 LEU A 8 -8.489 -4.915 8.047 1.00 2.43 C ATOM 0 H LEU A 8 -8.464 -6.275 4.150 1.00 1.17 H new ATOM 0 HA LEU A 8 -8.303 -7.231 6.838 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.513 -5.784 5.399 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.635 -6.404 7.034 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.852 -4.198 6.035 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -10.038 -2.713 7.552 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -11.071 -3.393 6.272 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -11.176 -4.028 7.931 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -8.121 -3.964 8.432 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -9.043 -5.433 8.830 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -7.646 -5.530 7.731 1.00 2.43 H new ATOM 147 N THR A 9 -9.546 -8.874 4.416 1.00 1.41 N ATOM 148 CA THR A 9 -10.180 -10.083 3.990 1.00 1.51 C ATOM 149 C THR A 9 -9.436 -11.327 4.336 1.00 1.37 C ATOM 150 O THR A 9 -9.942 -12.313 4.869 1.00 1.62 O ATOM 151 CB THR A 9 -10.590 -10.109 2.547 1.00 1.65 C ATOM 152 OG1 THR A 9 -9.463 -10.055 1.685 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.434 -8.843 2.317 1.00 2.08 C ATOM 0 H THR A 9 -8.999 -8.423 3.683 1.00 1.41 H new ATOM 0 HA THR A 9 -11.096 -10.074 4.581 1.00 1.51 H new ATOM 0 HB THR A 9 -11.133 -11.029 2.332 1.00 1.65 H new ATOM 0 HG1 THR A 9 -9.763 -10.075 0.752 1.00 1.89 H new ATOM 0 HG21 THR A 9 -11.762 -8.808 1.278 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.305 -8.862 2.972 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.834 -7.960 2.538 1.00 2.08 H new ATOM 161 N GLY A 10 -8.115 -11.363 4.089 1.00 1.18 N ATOM 162 CA GLY A 10 -7.241 -12.405 4.532 1.00 1.22 C ATOM 163 C GLY A 10 -6.014 -12.472 3.689 1.00 0.99 C ATOM 164 O GLY A 10 -5.136 -13.251 4.060 1.00 1.31 O ATOM 0 H GLY A 10 -7.635 -10.636 3.558 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.962 -12.233 5.572 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.763 -13.361 4.496 1.00 1.22 H new ATOM 168 N LYS A 11 -5.968 -11.812 2.519 1.00 0.73 N ATOM 169 CA LYS A 11 -4.974 -12.048 1.517 1.00 0.60 C ATOM 170 C LYS A 11 -3.737 -11.244 1.722 1.00 0.51 C ATOM 171 O LYS A 11 -3.786 -10.030 1.917 1.00 0.63 O ATOM 172 CB LYS A 11 -5.607 -11.762 0.144 1.00 0.75 C ATOM 173 CG LYS A 11 -4.644 -11.981 -1.024 1.00 0.87 C ATOM 174 CD LYS A 11 -5.461 -11.907 -2.315 1.00 1.04 C ATOM 175 CE LYS A 11 -4.679 -12.591 -3.439 1.00 1.30 C ATOM 176 NZ LYS A 11 -5.559 -12.760 -4.616 1.00 1.40 N ATOM 0 H LYS A 11 -6.643 -11.092 2.261 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.652 -13.088 1.581 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.478 -12.404 0.013 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.964 -10.732 0.124 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.861 -11.223 -1.022 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.151 -12.949 -0.938 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -6.427 -12.394 -2.178 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -5.662 -10.868 -2.574 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -3.807 -11.994 -3.706 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.311 -13.561 -3.104 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -5.325 -13.650 -5.100 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -6.552 -12.785 -4.307 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -5.420 -11.964 -5.270 1.00 1.40 H new ATOM 190 N THR A 12 -2.528 -11.834 1.735 1.00 0.49 N ATOM 191 CA THR A 12 -1.265 -11.169 1.822 1.00 0.48 C ATOM 192 C THR A 12 -0.767 -10.925 0.439 1.00 0.52 C ATOM 193 O THR A 12 -0.423 -11.791 -0.365 1.00 0.72 O ATOM 194 CB THR A 12 -0.289 -11.893 2.701 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.825 -11.967 4.014 1.00 0.77 O ATOM 196 CG2 THR A 12 1.014 -11.094 2.877 1.00 0.78 C ATOM 0 H THR A 12 -2.428 -12.848 1.681 1.00 0.49 H new ATOM 0 HA THR A 12 -1.390 -10.206 2.317 1.00 0.48 H new ATOM 0 HB THR A 12 -0.104 -12.863 2.239 1.00 0.64 H new ATOM 0 HG1 THR A 12 -0.196 -12.440 4.598 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.697 -11.649 3.520 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.479 -10.937 1.904 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.791 -10.129 3.333 1.00 0.78 H new ATOM 204 N ILE A 13 -0.631 -9.651 0.027 1.00 0.48 N ATOM 205 CA ILE A 13 -0.174 -9.320 -1.286 1.00 0.55 C ATOM 206 C ILE A 13 1.276 -8.981 -1.236 1.00 0.51 C ATOM 207 O ILE A 13 1.620 -7.988 -0.596 1.00 0.56 O ATOM 208 CB ILE A 13 -0.793 -8.144 -1.984 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.295 -8.051 -1.666 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.417 -8.064 -3.474 1.00 1.13 C ATOM 211 CD1 ILE A 13 -2.925 -6.881 -2.419 1.00 1.55 C ATOM 0 H ILE A 13 -0.841 -8.842 0.612 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.451 -10.214 -1.845 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.357 -7.230 -1.580 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.791 -8.981 -1.945 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.439 -7.922 -0.593 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -0.895 -7.193 -3.924 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.665 -7.975 -3.572 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.755 -8.967 -3.983 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -3.988 -6.827 -2.184 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.440 -5.952 -2.119 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -2.797 -7.027 -3.492 1.00 1.55 H new ATOM 223 N THR A 14 2.159 -9.739 -1.910 1.00 0.55 N ATOM 224 CA THR A 14 3.564 -9.476 -1.866 1.00 0.54 C ATOM 225 C THR A 14 3.937 -8.700 -3.082 1.00 0.55 C ATOM 226 O THR A 14 3.726 -9.049 -4.243 1.00 0.72 O ATOM 227 CB THR A 14 4.353 -10.750 -1.793 1.00 0.67 C ATOM 228 OG1 THR A 14 3.927 -11.353 -0.581 1.00 1.08 O ATOM 229 CG2 THR A 14 5.849 -10.410 -1.689 1.00 1.03 C ATOM 0 H THR A 14 1.898 -10.538 -2.488 1.00 0.55 H new ATOM 0 HA THR A 14 3.796 -8.901 -0.970 1.00 0.54 H new ATOM 0 HB THR A 14 4.207 -11.392 -2.662 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.398 -12.203 -0.455 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.429 -11.332 -1.636 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.154 -9.840 -2.566 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.026 -9.817 -0.791 1.00 1.03 H new ATOM 237 N LEU A 15 4.557 -7.536 -2.814 1.00 0.50 N ATOM 238 CA LEU A 15 4.969 -6.692 -3.891 1.00 0.55 C ATOM 239 C LEU A 15 6.434 -6.433 -3.974 1.00 0.52 C ATOM 240 O LEU A 15 7.072 -6.044 -2.998 1.00 0.58 O ATOM 241 CB LEU A 15 4.301 -5.314 -3.739 1.00 0.69 C ATOM 242 CG LEU A 15 2.767 -5.247 -3.818 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.252 -3.798 -3.852 1.00 1.38 C ATOM 244 CD2 LEU A 15 2.104 -5.913 -5.036 1.00 1.55 C ATOM 0 H LEU A 15 4.768 -7.187 -1.879 1.00 0.50 H new ATOM 0 HA LEU A 15 4.675 -7.232 -4.791 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.605 -4.899 -2.778 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.705 -4.659 -4.511 1.00 0.69 H new ATOM 0 HG LEU A 15 2.493 -5.797 -2.918 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.163 -3.800 -3.908 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.568 -3.278 -2.948 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.659 -3.288 -4.725 1.00 1.38 H new ATOM 0 HD21 LEU A 15 1.022 -5.795 -4.971 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.466 -5.442 -5.950 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.353 -6.974 -5.051 1.00 1.55 H new ATOM 256 N GLU A 16 7.057 -6.439 -5.166 1.00 0.59 N ATOM 257 CA GLU A 16 8.439 -6.097 -5.300 1.00 0.63 C ATOM 258 C GLU A 16 8.570 -4.720 -5.854 1.00 0.65 C ATOM 259 O GLU A 16 8.324 -4.523 -7.043 1.00 0.81 O ATOM 260 CB GLU A 16 9.331 -7.122 -6.020 1.00 0.76 C ATOM 261 CG GLU A 16 9.839 -8.176 -5.034 1.00 1.41 C ATOM 262 CD GLU A 16 10.966 -9.044 -5.574 1.00 1.52 C ATOM 263 OE1 GLU A 16 10.694 -9.872 -6.484 1.00 1.92 O ATOM 264 OE2 GLU A 16 12.118 -9.019 -5.063 1.00 1.95 O ATOM 0 H GLU A 16 6.599 -6.683 -6.044 1.00 0.59 H new ATOM 0 HA GLU A 16 8.844 -6.122 -4.288 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.769 -7.604 -6.819 1.00 0.76 H new ATOM 0 HB3 GLU A 16 10.176 -6.614 -6.486 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.183 -7.675 -4.129 1.00 1.41 H new ATOM 0 HG3 GLU A 16 9.007 -8.818 -4.746 1.00 1.41 H new ATOM 271 N VAL A 17 8.876 -3.721 -5.007 1.00 0.61 N ATOM 272 CA VAL A 17 8.964 -2.320 -5.280 1.00 0.63 C ATOM 273 C VAL A 17 10.380 -1.891 -5.095 1.00 0.65 C ATOM 274 O VAL A 17 11.219 -2.621 -4.569 1.00 0.76 O ATOM 275 CB VAL A 17 8.110 -1.358 -4.510 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.641 -1.584 -4.908 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.380 -1.598 -3.015 1.00 0.92 C ATOM 0 H VAL A 17 9.083 -3.919 -4.028 1.00 0.61 H new ATOM 0 HA VAL A 17 8.574 -2.258 -6.296 1.00 0.63 H new ATOM 0 HB VAL A 17 8.341 -0.316 -4.730 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.004 -0.892 -4.357 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.523 -1.412 -5.978 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.353 -2.608 -4.671 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.774 -0.914 -2.421 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.123 -2.626 -2.759 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.435 -1.425 -2.803 1.00 0.92 H new ATOM 287 N GLU A 18 10.754 -0.656 -5.473 1.00 0.68 N ATOM 288 CA GLU A 18 11.984 -0.097 -5.005 1.00 0.74 C ATOM 289 C GLU A 18 11.651 1.123 -4.216 1.00 0.71 C ATOM 290 O GLU A 18 10.538 1.593 -4.446 1.00 0.74 O ATOM 291 CB GLU A 18 13.028 0.216 -6.089 1.00 0.88 C ATOM 292 CG GLU A 18 13.625 -0.941 -6.894 1.00 1.16 C ATOM 293 CD GLU A 18 14.378 -1.918 -6.003 1.00 1.71 C ATOM 294 OE1 GLU A 18 15.585 -1.613 -5.809 1.00 2.33 O ATOM 295 OE2 GLU A 18 13.960 -3.009 -5.531 1.00 2.35 O ATOM 0 H GLU A 18 10.214 -0.052 -6.093 1.00 0.68 H new ATOM 0 HA GLU A 18 12.472 -0.859 -4.398 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.572 0.909 -6.796 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.852 0.745 -5.610 1.00 0.88 H new ATOM 0 HG2 GLU A 18 12.828 -1.468 -7.419 1.00 1.16 H new ATOM 0 HG3 GLU A 18 14.300 -0.546 -7.653 1.00 1.16 H new ATOM 302 N PRO A 19 12.422 1.648 -3.312 1.00 0.74 N ATOM 303 CA PRO A 19 12.025 2.715 -2.439 1.00 0.74 C ATOM 304 C PRO A 19 11.682 4.000 -3.111 1.00 0.70 C ATOM 305 O PRO A 19 11.056 4.878 -2.519 1.00 0.74 O ATOM 306 CB PRO A 19 13.241 2.880 -1.529 1.00 0.86 C ATOM 307 CG PRO A 19 13.685 1.429 -1.280 1.00 0.95 C ATOM 308 CD PRO A 19 13.486 0.868 -2.697 1.00 0.82 C ATOM 0 HA PRO A 19 11.096 2.465 -1.927 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.026 3.466 -2.007 1.00 0.86 H new ATOM 0 HB3 PRO A 19 12.984 3.389 -0.600 1.00 0.86 H new ATOM 0 HG2 PRO A 19 14.718 1.358 -0.941 1.00 0.95 H new ATOM 0 HG3 PRO A 19 13.070 0.922 -0.537 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.406 0.945 -3.276 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.220 -0.188 -2.661 1.00 0.82 H new ATOM 316 N SER A 20 12.208 4.107 -4.344 1.00 0.70 N ATOM 317 CA SER A 20 11.986 5.139 -5.309 1.00 0.74 C ATOM 318 C SER A 20 10.748 5.072 -6.135 1.00 0.71 C ATOM 319 O SER A 20 10.538 5.902 -7.018 1.00 0.80 O ATOM 320 CB SER A 20 13.203 5.389 -6.215 1.00 0.89 C ATOM 321 OG SER A 20 14.422 5.514 -5.497 1.00 1.45 O ATOM 0 H SER A 20 12.852 3.400 -4.698 1.00 0.70 H new ATOM 0 HA SER A 20 11.823 5.990 -4.648 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.291 4.569 -6.927 1.00 0.89 H new ATOM 0 HB3 SER A 20 13.036 6.297 -6.794 1.00 0.89 H new ATOM 0 HG SER A 20 15.157 5.670 -6.126 1.00 1.45 H new ATOM 327 N ASP A 21 9.848 4.086 -5.975 1.00 0.70 N ATOM 328 CA ASP A 21 8.622 4.090 -6.712 1.00 0.73 C ATOM 329 C ASP A 21 7.726 4.902 -5.841 1.00 0.64 C ATOM 330 O ASP A 21 8.051 5.178 -4.687 1.00 0.66 O ATOM 331 CB ASP A 21 8.058 2.663 -6.806 1.00 0.87 C ATOM 332 CG ASP A 21 8.866 1.848 -7.805 1.00 1.05 C ATOM 333 OD1 ASP A 21 9.299 2.483 -8.804 1.00 1.69 O ATOM 334 OD2 ASP A 21 9.000 0.601 -7.682 1.00 1.50 O ATOM 0 H ASP A 21 9.966 3.294 -5.343 1.00 0.70 H new ATOM 0 HA ASP A 21 8.731 4.468 -7.729 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.088 2.186 -5.826 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.012 2.696 -7.112 1.00 0.87 H new ATOM 339 N THR A 22 6.583 5.402 -6.343 1.00 0.63 N ATOM 340 CA THR A 22 5.682 6.111 -5.488 1.00 0.58 C ATOM 341 C THR A 22 4.650 5.249 -4.847 1.00 0.53 C ATOM 342 O THR A 22 4.512 4.042 -5.046 1.00 0.58 O ATOM 343 CB THR A 22 5.045 7.299 -6.146 1.00 0.63 C ATOM 344 OG1 THR A 22 4.148 6.857 -7.155 1.00 0.70 O ATOM 345 CG2 THR A 22 6.173 8.141 -6.765 1.00 0.75 C ATOM 0 H THR A 22 6.287 5.319 -7.316 1.00 0.63 H new ATOM 0 HA THR A 22 6.324 6.483 -4.690 1.00 0.58 H new ATOM 0 HB THR A 22 4.482 7.893 -5.426 1.00 0.63 H new ATOM 0 HG1 THR A 22 3.730 7.633 -7.584 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.747 9.017 -7.254 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.860 8.461 -5.982 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.713 7.543 -7.499 1.00 0.75 H new ATOM 353 N ILE A 23 3.706 5.855 -4.106 1.00 0.51 N ATOM 354 CA ILE A 23 2.611 5.241 -3.419 1.00 0.48 C ATOM 355 C ILE A 23 1.532 5.045 -4.427 1.00 0.48 C ATOM 356 O ILE A 23 0.860 4.025 -4.279 1.00 0.51 O ATOM 357 CB ILE A 23 2.164 6.156 -2.319 1.00 0.52 C ATOM 358 CG1 ILE A 23 3.130 6.079 -1.124 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.769 5.728 -1.835 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.512 4.766 -0.443 1.00 0.73 C ATOM 0 H ILE A 23 3.711 6.867 -3.977 1.00 0.51 H new ATOM 0 HA ILE A 23 2.882 4.284 -2.973 1.00 0.48 H new ATOM 0 HB ILE A 23 2.144 7.174 -2.707 1.00 0.52 H new ATOM 0 HG12 ILE A 23 4.062 6.540 -1.450 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.712 6.720 -0.347 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.442 6.392 -1.035 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.063 5.783 -2.664 1.00 0.61 H new ATOM 0 HG23 ILE A 23 0.811 4.705 -1.462 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.206 4.968 0.373 1.00 0.73 H new ATOM 0 HD12 ILE A 23 2.616 4.287 -0.048 1.00 0.73 H new ATOM 0 HD13 ILE A 23 3.987 4.105 -1.168 1.00 0.73 H new ATOM 372 N GLU A 24 1.308 5.944 -5.403 1.00 0.50 N ATOM 373 CA GLU A 24 0.496 5.771 -6.567 1.00 0.53 C ATOM 374 C GLU A 24 0.828 4.525 -7.313 1.00 0.50 C ATOM 375 O GLU A 24 -0.057 3.772 -7.718 1.00 0.55 O ATOM 376 CB GLU A 24 0.510 7.025 -7.456 1.00 0.64 C ATOM 377 CG GLU A 24 0.190 6.856 -8.942 1.00 0.95 C ATOM 378 CD GLU A 24 0.007 8.187 -9.657 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.071 8.819 -9.898 1.00 1.56 O ATOM 380 OE2 GLU A 24 -1.166 8.539 -9.948 1.00 1.62 O ATOM 0 H GLU A 24 1.733 6.871 -5.373 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.531 5.642 -6.227 1.00 0.53 H new ATOM 0 HB2 GLU A 24 -0.203 7.737 -7.040 1.00 0.64 H new ATOM 0 HB3 GLU A 24 1.498 7.479 -7.377 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.994 6.298 -9.422 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.718 6.263 -9.049 1.00 0.95 H new ATOM 387 N ASN A 25 2.116 4.222 -7.550 1.00 0.51 N ATOM 388 CA ASN A 25 2.652 3.049 -8.167 1.00 0.52 C ATOM 389 C ASN A 25 2.323 1.896 -7.282 1.00 0.47 C ATOM 390 O ASN A 25 1.988 0.853 -7.840 1.00 0.53 O ATOM 391 CB ASN A 25 4.161 3.028 -8.460 1.00 0.64 C ATOM 392 CG ASN A 25 4.660 4.257 -9.207 1.00 1.23 C ATOM 393 OD1 ASN A 25 5.718 4.782 -8.864 1.00 2.13 O ATOM 394 ND2 ASN A 25 3.856 4.732 -10.195 1.00 1.57 N ATOM 0 H ASN A 25 2.857 4.868 -7.280 1.00 0.51 H new ATOM 0 HA ASN A 25 2.195 3.010 -9.156 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.703 2.942 -7.518 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.396 2.139 -9.045 1.00 0.64 H new ATOM 0 HD21 ASN A 25 4.118 5.576 -10.704 1.00 1.57 H new ATOM 0 HD22 ASN A 25 2.991 4.244 -10.427 1.00 1.57 H new ATOM 401 N VAL A 26 2.354 1.940 -5.937 1.00 0.45 N ATOM 402 CA VAL A 26 1.973 0.847 -5.099 1.00 0.44 C ATOM 403 C VAL A 26 0.567 0.388 -5.288 1.00 0.40 C ATOM 404 O VAL A 26 0.262 -0.782 -5.515 1.00 0.44 O ATOM 405 CB VAL A 26 2.287 1.005 -3.640 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.962 -0.288 -2.873 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.747 1.351 -3.308 1.00 0.62 C ATOM 0 H VAL A 26 2.654 2.764 -5.417 1.00 0.45 H new ATOM 0 HA VAL A 26 2.630 0.057 -5.463 1.00 0.44 H new ATOM 0 HB VAL A 26 1.667 1.849 -3.338 1.00 0.50 H new ATOM 0 HG11 VAL A 26 2.196 -0.153 -1.817 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.903 -0.520 -2.983 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.556 -1.109 -3.275 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.863 1.442 -2.228 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.401 0.562 -3.678 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.014 2.295 -3.782 1.00 0.62 H new ATOM 417 N LYS A 27 -0.336 1.384 -5.292 1.00 0.40 N ATOM 418 CA LYS A 27 -1.731 1.238 -5.571 1.00 0.41 C ATOM 419 C LYS A 27 -1.978 0.796 -6.973 1.00 0.38 C ATOM 420 O LYS A 27 -2.850 -0.037 -7.214 1.00 0.42 O ATOM 421 CB LYS A 27 -2.610 2.420 -5.130 1.00 0.51 C ATOM 422 CG LYS A 27 -2.379 2.808 -3.668 1.00 0.76 C ATOM 423 CD LYS A 27 -3.181 4.024 -3.201 1.00 0.82 C ATOM 424 CE LYS A 27 -2.801 5.299 -3.956 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.793 6.360 -3.679 1.00 1.11 N ATOM 0 H LYS A 27 -0.076 2.349 -5.088 1.00 0.40 H new ATOM 0 HA LYS A 27 -2.067 0.428 -4.924 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.404 3.280 -5.768 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.659 2.162 -5.273 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.631 1.957 -3.035 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.318 3.010 -3.522 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.245 3.828 -3.337 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -3.018 4.175 -2.134 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -1.807 5.629 -3.653 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -2.758 5.099 -5.027 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.347 7.292 -3.799 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.591 6.270 -4.340 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -4.140 6.265 -2.703 1.00 1.11 H new ATOM 439 N ALA A 28 -1.260 1.334 -7.975 1.00 0.39 N ATOM 440 CA ALA A 28 -1.337 0.972 -9.356 1.00 0.39 C ATOM 441 C ALA A 28 -0.974 -0.429 -9.711 1.00 0.36 C ATOM 442 O ALA A 28 -1.456 -0.958 -10.712 1.00 0.42 O ATOM 443 CB ALA A 28 -0.524 1.945 -10.226 1.00 0.51 C ATOM 0 H ALA A 28 -0.578 2.074 -7.807 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.404 1.042 -9.565 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.599 1.647 -11.272 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -0.917 2.955 -10.107 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.521 1.923 -9.917 1.00 0.51 H new ATOM 449 N LYS A 29 -0.023 -0.973 -8.931 1.00 0.39 N ATOM 450 CA LYS A 29 0.409 -2.332 -9.033 1.00 0.43 C ATOM 451 C LYS A 29 -0.575 -3.270 -8.423 1.00 0.44 C ATOM 452 O LYS A 29 -0.895 -4.283 -9.044 1.00 0.54 O ATOM 453 CB LYS A 29 1.765 -2.479 -8.320 1.00 0.54 C ATOM 454 CG LYS A 29 2.536 -3.759 -8.647 1.00 0.65 C ATOM 455 CD LYS A 29 3.857 -3.894 -7.887 1.00 1.08 C ATOM 456 CE LYS A 29 5.015 -2.966 -8.257 1.00 1.24 C ATOM 457 NZ LYS A 29 5.185 -2.852 -9.723 1.00 1.44 N ATOM 0 H LYS A 29 0.462 -0.448 -8.204 1.00 0.39 H new ATOM 0 HA LYS A 29 0.500 -2.584 -10.089 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.388 -1.623 -8.578 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.598 -2.439 -7.244 1.00 0.54 H new ATOM 0 HG2 LYS A 29 1.907 -4.619 -8.419 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.739 -3.787 -9.718 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.645 -3.752 -6.827 1.00 1.08 H new ATOM 0 HD3 LYS A 29 4.204 -4.920 -8.007 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.837 -1.977 -7.834 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.937 -3.341 -7.813 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 6.031 -2.283 -9.931 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 5.296 -3.801 -10.134 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.348 -2.392 -10.135 1.00 1.44 H new ATOM 471 N ILE A 30 -1.286 -2.991 -7.315 1.00 0.41 N ATOM 472 CA ILE A 30 -2.308 -3.790 -6.715 1.00 0.44 C ATOM 473 C ILE A 30 -3.539 -3.761 -7.554 1.00 0.45 C ATOM 474 O ILE A 30 -4.334 -4.693 -7.654 1.00 0.56 O ATOM 475 CB ILE A 30 -2.684 -3.355 -5.330 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.442 -3.673 -4.479 1.00 0.52 C ATOM 477 CG2 ILE A 30 -3.957 -3.955 -4.711 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.414 -2.925 -3.147 1.00 1.32 C ATOM 0 H ILE A 30 -1.129 -2.128 -6.795 1.00 0.41 H new ATOM 0 HA ILE A 30 -1.890 -4.794 -6.646 1.00 0.44 H new ATOM 0 HB ILE A 30 -2.957 -2.300 -5.368 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.407 -4.745 -4.286 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.547 -3.422 -5.048 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.101 -3.549 -3.710 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.817 -3.703 -5.332 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.857 -5.039 -4.652 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -0.512 -3.195 -2.597 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -1.418 -1.851 -3.333 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.292 -3.195 -2.560 1.00 1.32 H new ATOM 490 N GLN A 31 -3.791 -2.642 -8.258 1.00 0.41 N ATOM 491 CA GLN A 31 -4.777 -2.433 -9.271 1.00 0.48 C ATOM 492 C GLN A 31 -4.515 -3.408 -10.368 1.00 0.52 C ATOM 493 O GLN A 31 -5.511 -4.043 -10.710 1.00 0.66 O ATOM 494 CB GLN A 31 -4.761 -1.041 -9.923 1.00 0.52 C ATOM 495 CG GLN A 31 -5.945 -0.817 -10.866 1.00 0.70 C ATOM 496 CD GLN A 31 -5.793 0.518 -11.582 1.00 0.97 C ATOM 497 OE1 GLN A 31 -4.788 1.212 -11.729 1.00 1.70 O ATOM 498 NE2 GLN A 31 -6.954 0.968 -12.127 1.00 1.43 N ATOM 0 H GLN A 31 -3.244 -1.796 -8.097 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.741 -2.549 -8.775 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -4.773 -0.279 -9.144 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -3.831 -0.915 -10.478 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.999 -1.626 -11.594 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -6.878 -0.833 -10.302 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -7.810 0.422 -12.027 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -6.970 1.852 -12.636 1.00 1.43 H new ATOM 507 N ASP A 32 -3.398 -3.542 -11.106 1.00 0.50 N ATOM 508 CA ASP A 32 -3.147 -4.681 -11.934 1.00 0.60 C ATOM 509 C ASP A 32 -3.346 -5.958 -11.193 1.00 0.65 C ATOM 510 O ASP A 32 -4.161 -6.783 -11.602 1.00 0.81 O ATOM 511 CB ASP A 32 -1.740 -4.462 -12.515 1.00 0.67 C ATOM 512 CG ASP A 32 -1.573 -5.259 -13.801 1.00 0.91 C ATOM 513 OD1 ASP A 32 -2.349 -5.029 -14.767 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.626 -6.090 -13.847 1.00 1.55 O ATOM 0 H ASP A 32 -2.654 -2.845 -11.128 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.858 -4.777 -12.754 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.581 -3.402 -12.712 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.987 -4.768 -11.789 1.00 0.67 H new ATOM 519 N LYS A 33 -2.738 -6.199 -10.017 1.00 0.62 N ATOM 520 CA LYS A 33 -2.644 -7.444 -9.320 1.00 0.73 C ATOM 521 C LYS A 33 -3.914 -8.086 -8.879 1.00 0.69 C ATOM 522 O LYS A 33 -4.029 -9.306 -8.986 1.00 0.83 O ATOM 523 CB LYS A 33 -1.709 -7.358 -8.101 1.00 0.85 C ATOM 524 CG LYS A 33 -1.419 -8.665 -7.361 1.00 1.31 C ATOM 525 CD LYS A 33 -0.758 -9.789 -8.163 1.00 1.71 C ATOM 526 CE LYS A 33 0.612 -9.428 -8.740 1.00 2.26 C ATOM 527 NZ LYS A 33 1.135 -10.565 -9.530 1.00 2.62 N ATOM 0 H LYS A 33 -2.269 -5.450 -9.508 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.240 -8.088 -10.101 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.759 -6.936 -8.430 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.141 -6.654 -7.390 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -0.779 -8.436 -6.509 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -2.360 -9.043 -6.961 1.00 1.31 H new ATOM 0 HD2 LYS A 33 -0.650 -10.663 -7.521 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -1.420 -10.074 -8.981 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.530 -8.542 -9.370 1.00 2.26 H new ATOM 0 HE3 LYS A 33 1.304 -9.184 -7.934 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 2.066 -10.317 -9.921 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 1.228 -11.400 -8.917 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.479 -10.778 -10.308 1.00 2.62 H new ATOM 541 N GLU A 34 -4.811 -7.320 -8.230 1.00 0.63 N ATOM 542 CA GLU A 34 -5.914 -7.951 -7.577 1.00 0.67 C ATOM 543 C GLU A 34 -7.227 -7.644 -8.209 1.00 0.69 C ATOM 544 O GLU A 34 -8.007 -8.534 -8.542 1.00 0.95 O ATOM 545 CB GLU A 34 -6.097 -7.525 -6.110 1.00 0.73 C ATOM 546 CG GLU A 34 -7.041 -8.343 -5.225 1.00 0.83 C ATOM 547 CD GLU A 34 -6.718 -9.819 -5.045 1.00 0.95 C ATOM 548 OE1 GLU A 34 -5.983 -10.386 -5.899 1.00 1.48 O ATOM 549 OE2 GLU A 34 -7.277 -10.455 -4.113 1.00 1.37 O ATOM 0 H GLU A 34 -4.777 -6.303 -8.158 1.00 0.63 H new ATOM 0 HA GLU A 34 -5.653 -9.006 -7.659 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -5.114 -7.528 -5.639 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -6.449 -6.493 -6.106 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -7.066 -7.880 -4.239 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -8.046 -8.265 -5.640 1.00 0.83 H new ATOM 556 N GLY A 35 -7.477 -6.333 -8.385 1.00 0.63 N ATOM 557 CA GLY A 35 -8.645 -5.765 -8.984 1.00 0.68 C ATOM 558 C GLY A 35 -9.292 -4.697 -8.173 1.00 0.76 C ATOM 559 O GLY A 35 -10.511 -4.623 -8.022 1.00 1.12 O ATOM 0 H GLY A 35 -6.813 -5.619 -8.086 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -8.377 -5.354 -9.957 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.370 -6.559 -9.163 1.00 0.68 H new ATOM 563 N ILE A 36 -8.511 -3.860 -7.466 1.00 0.70 N ATOM 564 CA ILE A 36 -8.924 -2.891 -6.500 1.00 0.76 C ATOM 565 C ILE A 36 -8.502 -1.570 -7.048 1.00 0.71 C ATOM 566 O ILE A 36 -7.288 -1.416 -7.178 1.00 0.73 O ATOM 567 CB ILE A 36 -8.414 -3.085 -5.102 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.540 -4.566 -4.705 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.251 -2.183 -4.179 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.083 -4.808 -3.268 1.00 1.16 C ATOM 0 H ILE A 36 -7.498 -3.864 -7.584 1.00 0.70 H new ATOM 0 HA ILE A 36 -10.002 -2.984 -6.368 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.361 -2.816 -5.022 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.576 -4.885 -4.816 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -7.944 -5.176 -5.384 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.908 -2.297 -3.151 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -9.138 -1.143 -4.486 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.301 -2.469 -4.246 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.188 -5.866 -3.026 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.039 -4.513 -3.164 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.696 -4.218 -2.587 1.00 1.16 H new ATOM 582 N PRO A 37 -9.246 -0.565 -7.400 1.00 0.75 N ATOM 583 CA PRO A 37 -8.796 0.691 -7.925 1.00 0.79 C ATOM 584 C PRO A 37 -7.891 1.458 -7.025 1.00 0.75 C ATOM 585 O PRO A 37 -8.018 1.367 -5.805 1.00 0.75 O ATOM 586 CB PRO A 37 -10.077 1.488 -8.161 1.00 0.95 C ATOM 587 CG PRO A 37 -11.188 0.433 -8.286 1.00 1.02 C ATOM 588 CD PRO A 37 -10.696 -0.638 -7.300 1.00 0.85 C ATOM 0 HA PRO A 37 -8.199 0.515 -8.819 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.274 2.172 -7.335 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.004 2.093 -9.065 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -12.165 0.829 -8.009 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -11.277 0.047 -9.302 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.037 -0.434 -6.285 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.066 -1.628 -7.568 1.00 0.85 H new ATOM 596 N PRO A 38 -7.025 2.314 -7.479 1.00 0.81 N ATOM 597 CA PRO A 38 -6.082 3.027 -6.666 1.00 0.85 C ATOM 598 C PRO A 38 -6.705 4.107 -5.851 1.00 0.89 C ATOM 599 O PRO A 38 -6.128 4.579 -4.873 1.00 0.99 O ATOM 600 CB PRO A 38 -4.982 3.490 -7.618 1.00 1.01 C ATOM 601 CG PRO A 38 -5.614 3.492 -9.018 1.00 1.25 C ATOM 602 CD PRO A 38 -6.778 2.494 -8.901 1.00 0.98 C ATOM 0 HA PRO A 38 -5.655 2.388 -5.893 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.625 4.484 -7.349 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.123 2.821 -7.578 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -5.966 4.485 -9.296 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -4.898 3.183 -9.780 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.667 2.874 -9.404 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.525 1.545 -9.374 1.00 0.98 H new ATOM 610 N ASP A 39 -7.927 4.516 -6.236 1.00 0.96 N ATOM 611 CA ASP A 39 -8.739 5.541 -5.657 1.00 1.11 C ATOM 612 C ASP A 39 -9.499 4.968 -4.512 1.00 1.00 C ATOM 613 O ASP A 39 -9.976 5.751 -3.692 1.00 1.14 O ATOM 614 CB ASP A 39 -9.742 6.229 -6.597 1.00 1.39 C ATOM 615 CG ASP A 39 -10.675 5.299 -7.360 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.316 4.659 -8.385 1.00 2.25 O ATOM 617 OD2 ASP A 39 -11.848 5.197 -6.911 1.00 2.23 O ATOM 0 H ASP A 39 -8.391 4.083 -7.034 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.033 6.317 -5.363 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.347 6.920 -6.010 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.185 6.827 -7.318 1.00 1.39 H new ATOM 622 N GLN A 40 -9.567 3.626 -4.458 1.00 0.87 N ATOM 623 CA GLN A 40 -10.300 2.891 -3.473 1.00 0.84 C ATOM 624 C GLN A 40 -9.383 2.442 -2.388 1.00 0.67 C ATOM 625 O GLN A 40 -9.825 2.324 -1.246 1.00 0.80 O ATOM 626 CB GLN A 40 -11.262 1.775 -3.913 1.00 0.95 C ATOM 627 CG GLN A 40 -12.134 1.178 -2.807 1.00 1.32 C ATOM 628 CD GLN A 40 -12.908 0.006 -3.395 1.00 1.48 C ATOM 629 OE1 GLN A 40 -12.849 -1.087 -2.836 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.773 0.228 -4.421 1.00 2.02 N ATOM 0 H GLN A 40 -9.090 3.026 -5.131 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.021 3.628 -3.120 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.914 2.169 -4.692 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.677 0.973 -4.363 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -11.516 0.846 -1.973 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -12.820 1.929 -2.416 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.806 1.143 -4.871 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -14.389 -0.520 -4.740 1.00 2.02 H new ATOM 639 N GLN A 41 -8.078 2.309 -2.684 1.00 0.56 N ATOM 640 CA GLN A 41 -7.165 1.795 -1.709 1.00 0.51 C ATOM 641 C GLN A 41 -6.586 2.841 -0.820 1.00 0.49 C ATOM 642 O GLN A 41 -5.986 3.794 -1.315 1.00 0.65 O ATOM 643 CB GLN A 41 -5.987 1.068 -2.380 1.00 0.67 C ATOM 644 CG GLN A 41 -6.339 -0.129 -3.266 1.00 0.69 C ATOM 645 CD GLN A 41 -5.126 -0.462 -4.123 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.039 -0.588 -3.560 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.279 -0.440 -5.475 1.00 0.61 N ATOM 0 H GLN A 41 -7.659 2.552 -3.582 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.764 1.113 -1.105 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.440 1.791 -2.985 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.307 0.726 -1.599 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.618 -0.986 -2.653 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.197 0.104 -3.897 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.208 -0.333 -5.881 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.464 -0.531 -6.082 1.00 0.61 H new ATOM 656 N ARG A 42 -6.710 2.698 0.512 1.00 0.47 N ATOM 657 CA ARG A 42 -6.055 3.574 1.433 1.00 0.55 C ATOM 658 C ARG A 42 -4.970 2.826 2.128 1.00 0.46 C ATOM 659 O ARG A 42 -5.240 1.826 2.792 1.00 0.52 O ATOM 660 CB ARG A 42 -7.073 4.277 2.347 1.00 0.73 C ATOM 661 CG ARG A 42 -6.458 5.132 3.456 1.00 1.04 C ATOM 662 CD ARG A 42 -7.447 6.058 4.167 1.00 1.28 C ATOM 663 NE ARG A 42 -7.854 7.149 3.235 1.00 1.69 N ATOM 664 CZ ARG A 42 -8.872 8.028 3.459 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.780 7.745 4.440 1.00 2.78 N ATOM 666 NH2 ARG A 42 -8.852 9.267 2.885 1.00 2.34 N ATOM 0 H ARG A 42 -7.269 1.968 0.954 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.565 4.397 0.912 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.714 4.910 1.733 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.713 3.521 2.803 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -6.002 4.473 4.195 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -5.657 5.736 3.030 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -8.322 5.495 4.491 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.990 6.480 5.062 1.00 1.28 H new ATOM 0 HE ARG A 42 -7.331 7.245 2.364 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -9.689 6.890 4.988 1.00 2.78 H new ATOM 0 HH12 ARG A 42 -10.549 8.389 4.624 1.00 2.78 H new ATOM 0 HH21 ARG A 42 -8.073 9.539 2.285 1.00 2.34 H new ATOM 0 HH22 ARG A 42 -9.616 9.921 3.056 1.00 2.34 H new ATOM 680 N LEU A 43 -3.701 3.273 2.111 1.00 0.46 N ATOM 681 CA LEU A 43 -2.694 2.427 2.669 1.00 0.42 C ATOM 682 C LEU A 43 -2.208 2.971 3.968 1.00 0.43 C ATOM 683 O LEU A 43 -1.621 4.050 4.043 1.00 0.55 O ATOM 684 CB LEU A 43 -1.435 2.327 1.790 1.00 0.55 C ATOM 685 CG LEU A 43 -1.580 1.940 0.309 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.187 1.906 -0.342 1.00 1.17 C ATOM 687 CD2 LEU A 43 -2.416 0.655 0.183 1.00 1.12 C ATOM 0 H LEU A 43 -3.384 4.167 1.735 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.174 1.453 2.767 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -0.931 3.293 1.828 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.768 1.601 2.255 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.142 2.685 -0.254 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.283 1.632 -1.393 1.00 1.17 H new ATOM 0 HD12 LEU A 43 0.275 2.890 -0.264 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.436 1.172 0.169 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -2.515 0.387 -0.869 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -1.921 -0.155 0.719 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -3.405 0.821 0.609 1.00 1.12 H new ATOM 699 N ILE A 44 -2.480 2.207 5.040 1.00 0.42 N ATOM 700 CA ILE A 44 -2.003 2.607 6.328 1.00 0.46 C ATOM 701 C ILE A 44 -0.672 1.989 6.584 1.00 0.42 C ATOM 702 O ILE A 44 -0.512 0.777 6.454 1.00 0.53 O ATOM 703 CB ILE A 44 -2.863 2.226 7.496 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.185 3.011 7.460 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.278 2.156 8.917 1.00 1.38 C ATOM 706 CD1 ILE A 44 -4.177 4.480 7.878 1.00 1.27 C ATOM 0 H ILE A 44 -3.014 1.338 5.020 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.988 3.695 6.270 1.00 0.46 H new ATOM 0 HB ILE A 44 -3.003 1.160 7.316 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.573 2.959 6.443 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.897 2.489 8.100 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.060 1.863 9.618 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.473 1.421 8.943 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -1.886 3.134 9.198 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -5.185 4.887 7.796 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -3.835 4.563 8.910 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -3.506 5.040 7.227 1.00 1.27 H new ATOM 718 N PHE A 45 0.354 2.800 6.900 1.00 0.42 N ATOM 719 CA PHE A 45 1.550 2.279 7.484 1.00 0.46 C ATOM 720 C PHE A 45 1.661 2.818 8.869 1.00 0.68 C ATOM 721 O PHE A 45 1.825 4.025 9.041 1.00 1.50 O ATOM 722 CB PHE A 45 2.720 2.630 6.548 1.00 0.56 C ATOM 723 CG PHE A 45 4.032 2.062 6.971 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.208 0.709 6.807 1.00 1.08 C ATOM 725 CD2 PHE A 45 4.993 2.812 7.606 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.413 0.122 7.117 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.190 2.224 7.940 1.00 1.33 C ATOM 728 CZ PHE A 45 6.410 0.896 7.662 1.00 1.02 C ATOM 0 H PHE A 45 0.356 3.809 6.752 1.00 0.42 H new ATOM 0 HA PHE A 45 1.552 1.194 7.584 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.488 2.272 5.545 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.809 3.715 6.487 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.396 0.103 6.433 1.00 1.08 H new ATOM 0 HD2 PHE A 45 4.810 3.850 7.840 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.573 -0.930 6.935 1.00 1.20 H new ATOM 0 HE2 PHE A 45 6.960 2.808 8.422 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.374 0.457 7.873 1.00 1.02 H new ATOM 738 N ALA A 46 1.509 1.952 9.887 1.00 0.81 N ATOM 739 CA ALA A 46 1.682 2.210 11.282 1.00 0.96 C ATOM 740 C ALA A 46 0.714 3.113 11.967 1.00 0.97 C ATOM 741 O ALA A 46 0.211 2.954 13.079 1.00 1.21 O ATOM 742 CB ALA A 46 3.138 2.348 11.758 1.00 1.20 C ATOM 0 H ALA A 46 1.240 0.983 9.715 1.00 0.81 H new ATOM 0 HA ALA A 46 1.352 1.246 11.670 1.00 0.96 H new ATOM 0 HB1 ALA A 46 3.153 2.542 12.830 1.00 1.20 H new ATOM 0 HB2 ALA A 46 3.678 1.425 11.549 1.00 1.20 H new ATOM 0 HB3 ALA A 46 3.616 3.175 11.233 1.00 1.20 H new ATOM 748 N GLY A 47 0.389 4.241 11.310 1.00 0.99 N ATOM 749 CA GLY A 47 -0.400 5.296 11.866 1.00 1.10 C ATOM 750 C GLY A 47 -0.773 6.229 10.766 1.00 1.03 C ATOM 751 O GLY A 47 -1.935 6.629 10.727 1.00 1.30 O ATOM 0 H GLY A 47 0.688 4.425 10.352 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -1.294 4.892 12.341 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.161 5.823 12.638 1.00 1.10 H new ATOM 755 N LYS A 48 0.209 6.624 9.936 1.00 0.98 N ATOM 756 CA LYS A 48 -0.024 7.510 8.839 1.00 1.05 C ATOM 757 C LYS A 48 -0.703 6.832 7.698 1.00 0.84 C ATOM 758 O LYS A 48 -0.617 5.631 7.446 1.00 0.81 O ATOM 759 CB LYS A 48 1.289 8.054 8.250 1.00 1.42 C ATOM 760 CG LYS A 48 1.952 9.067 9.186 1.00 1.61 C ATOM 761 CD LYS A 48 3.084 9.904 8.586 1.00 1.87 C ATOM 762 CE LYS A 48 3.748 10.852 9.586 1.00 2.22 C ATOM 763 NZ LYS A 48 5.088 11.346 9.198 1.00 2.55 N ATOM 0 H LYS A 48 1.179 6.324 10.028 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.642 8.304 9.258 1.00 1.05 H new ATOM 0 HB2 LYS A 48 1.975 7.227 8.064 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.089 8.525 7.287 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.183 9.746 9.555 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.344 8.530 10.049 1.00 1.61 H new ATOM 0 HD2 LYS A 48 3.841 9.235 8.177 1.00 1.87 H new ATOM 0 HD3 LYS A 48 2.690 10.487 7.753 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.093 11.710 9.738 1.00 2.22 H new ATOM 0 HE3 LYS A 48 3.831 10.341 10.545 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 5.452 11.979 9.938 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 5.735 10.540 9.082 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.020 11.866 8.300 1.00 2.55 H new ATOM 777 N GLN A 49 -1.387 7.630 6.860 1.00 0.84 N ATOM 778 CA GLN A 49 -1.934 7.262 5.590 1.00 0.80 C ATOM 779 C GLN A 49 -1.031 7.867 4.571 1.00 0.72 C ATOM 780 O GLN A 49 -0.597 9.006 4.743 1.00 0.83 O ATOM 781 CB GLN A 49 -3.401 7.720 5.556 1.00 1.03 C ATOM 782 CG GLN A 49 -3.670 9.213 5.759 1.00 1.67 C ATOM 783 CD GLN A 49 -5.162 9.511 5.724 1.00 1.92 C ATOM 784 OE1 GLN A 49 -5.881 9.596 6.719 1.00 2.24 O ATOM 785 NE2 GLN A 49 -5.643 9.759 4.476 1.00 2.48 N ATOM 0 H GLN A 49 -1.571 8.607 7.088 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.972 6.192 5.388 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.825 7.428 4.595 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.945 7.171 6.325 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -3.254 9.534 6.714 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -3.163 9.786 4.982 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.026 9.682 3.667 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -6.620 10.022 4.349 1.00 2.48 H new ATOM 794 N LEU A 50 -0.633 7.156 3.502 1.00 0.69 N ATOM 795 CA LEU A 50 0.400 7.668 2.657 1.00 0.66 C ATOM 796 C LEU A 50 -0.190 8.372 1.484 1.00 0.72 C ATOM 797 O LEU A 50 -1.284 8.040 1.031 1.00 0.90 O ATOM 798 CB LEU A 50 1.322 6.496 2.280 1.00 0.65 C ATOM 799 CG LEU A 50 1.793 5.547 3.396 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.382 4.180 3.009 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.742 6.298 4.344 1.00 0.74 C ATOM 0 H LEU A 50 -1.014 6.251 3.227 1.00 0.69 H new ATOM 0 HA LEU A 50 1.002 8.419 3.169 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.807 5.896 1.530 1.00 0.65 H new ATOM 0 HB3 LEU A 50 2.209 6.912 1.802 1.00 0.65 H new ATOM 0 HG LEU A 50 0.861 5.256 3.880 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.664 3.637 3.911 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.638 3.606 2.457 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.263 4.327 2.384 1.00 0.77 H new ATOM 0 HD21 LEU A 50 3.075 5.625 5.134 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.606 6.657 3.785 1.00 0.74 H new ATOM 0 HD23 LEU A 50 2.219 7.146 4.786 1.00 0.74 H new ATOM 813 N GLU A 51 0.510 9.457 1.107 1.00 0.70 N ATOM 814 CA GLU A 51 0.231 10.202 -0.082 1.00 0.76 C ATOM 815 C GLU A 51 0.837 9.659 -1.331 1.00 0.77 C ATOM 816 O GLU A 51 1.952 9.143 -1.379 1.00 1.23 O ATOM 817 CB GLU A 51 0.713 11.654 0.079 1.00 0.88 C ATOM 818 CG GLU A 51 0.197 12.315 1.359 1.00 1.35 C ATOM 819 CD GLU A 51 0.609 13.780 1.323 1.00 1.46 C ATOM 820 OE1 GLU A 51 0.377 14.408 0.256 1.00 1.89 O ATOM 821 OE2 GLU A 51 1.106 14.317 2.349 1.00 1.94 O ATOM 0 H GLU A 51 1.293 9.827 1.645 1.00 0.70 H new ATOM 0 HA GLU A 51 -0.851 10.132 -0.198 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.803 11.671 0.081 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.387 12.237 -0.782 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -0.887 12.224 1.426 1.00 1.35 H new ATOM 0 HG3 GLU A 51 0.613 11.822 2.238 1.00 1.35 H new ATOM 828 N ASP A 52 0.105 9.862 -2.441 1.00 0.66 N ATOM 829 CA ASP A 52 0.200 9.282 -3.744 1.00 0.65 C ATOM 830 C ASP A 52 1.517 9.523 -4.400 1.00 0.60 C ATOM 831 O ASP A 52 2.301 8.603 -4.630 1.00 0.62 O ATOM 832 CB ASP A 52 -0.924 9.901 -4.591 1.00 0.81 C ATOM 833 CG ASP A 52 -2.240 9.639 -3.872 1.00 0.95 C ATOM 834 OD1 ASP A 52 -2.531 10.363 -2.884 1.00 1.44 O ATOM 835 OD2 ASP A 52 -3.049 8.799 -4.349 1.00 1.56 O ATOM 0 H ASP A 52 -0.664 10.532 -2.413 1.00 0.66 H new ATOM 0 HA ASP A 52 0.104 8.200 -3.656 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -0.763 10.972 -4.717 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -0.938 9.461 -5.588 1.00 0.81 H new ATOM 840 N GLY A 53 1.895 10.778 -4.702 1.00 0.68 N ATOM 841 CA GLY A 53 3.201 11.122 -5.170 1.00 0.73 C ATOM 842 C GLY A 53 4.304 11.341 -4.192 1.00 0.72 C ATOM 843 O GLY A 53 5.151 12.211 -4.391 1.00 0.97 O ATOM 0 H GLY A 53 1.270 11.580 -4.617 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.521 10.333 -5.850 1.00 0.73 H new ATOM 0 HA3 GLY A 53 3.105 12.033 -5.761 1.00 0.73 H new ATOM 847 N ARG A 54 4.308 10.543 -3.110 1.00 0.64 N ATOM 848 CA ARG A 54 5.474 10.360 -2.301 1.00 0.63 C ATOM 849 C ARG A 54 6.130 9.053 -2.588 1.00 0.59 C ATOM 850 O ARG A 54 5.462 8.044 -2.810 1.00 0.62 O ATOM 851 CB ARG A 54 5.155 10.466 -0.801 1.00 0.69 C ATOM 852 CG ARG A 54 4.765 11.892 -0.409 1.00 0.82 C ATOM 853 CD ARG A 54 5.876 12.854 0.020 1.00 1.18 C ATOM 854 NE ARG A 54 5.318 14.160 0.472 1.00 1.50 N ATOM 855 CZ ARG A 54 6.179 15.090 0.980 1.00 2.00 C ATOM 856 NH1 ARG A 54 7.491 14.850 1.270 1.00 2.48 N ATOM 857 NH2 ARG A 54 5.738 16.312 1.398 1.00 2.49 N ATOM 0 H ARG A 54 3.493 10.018 -2.792 1.00 0.64 H new ATOM 0 HA ARG A 54 6.163 11.165 -2.559 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.342 9.784 -0.552 1.00 0.69 H new ATOM 0 HB3 ARG A 54 6.023 10.153 -0.221 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.246 12.340 -1.256 1.00 0.82 H new ATOM 0 HG3 ARG A 54 4.046 11.828 0.408 1.00 0.82 H new ATOM 0 HD2 ARG A 54 6.457 12.406 0.826 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.560 13.017 -0.813 1.00 1.18 H new ATOM 0 HE ARG A 54 4.319 14.354 0.404 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.888 13.924 1.109 1.00 2.48 H new ATOM 0 HH12 ARG A 54 8.075 15.596 1.648 1.00 2.48 H new ATOM 0 HH21 ARG A 54 4.747 16.546 1.334 1.00 2.49 H new ATOM 0 HH22 ARG A 54 6.399 16.991 1.774 1.00 2.49 H new ATOM 871 N THR A 55 7.455 8.971 -2.375 1.00 0.63 N ATOM 872 CA THR A 55 8.147 7.722 -2.450 1.00 0.61 C ATOM 873 C THR A 55 8.019 7.011 -1.146 1.00 0.59 C ATOM 874 O THR A 55 7.767 7.555 -0.072 1.00 0.64 O ATOM 875 CB THR A 55 9.611 7.895 -2.726 1.00 0.68 C ATOM 876 OG1 THR A 55 10.269 8.500 -1.622 1.00 0.75 O ATOM 877 CG2 THR A 55 9.962 8.700 -3.989 1.00 0.76 C ATOM 0 H THR A 55 8.048 9.770 -2.151 1.00 0.63 H new ATOM 0 HA THR A 55 7.700 7.158 -3.269 1.00 0.61 H new ATOM 0 HB THR A 55 9.959 6.876 -2.897 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.190 8.169 -1.568 1.00 0.75 H new ATOM 0 HG21 THR A 55 11.045 8.763 -4.091 1.00 0.76 H new ATOM 0 HG22 THR A 55 9.543 8.204 -4.865 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.546 9.704 -3.907 1.00 0.76 H new ATOM 885 N LEU A 56 8.504 5.757 -1.119 1.00 0.58 N ATOM 886 CA LEU A 56 8.629 4.947 0.053 1.00 0.59 C ATOM 887 C LEU A 56 9.760 5.505 0.848 1.00 0.64 C ATOM 888 O LEU A 56 9.618 5.610 2.065 1.00 0.70 O ATOM 889 CB LEU A 56 8.825 3.469 -0.322 1.00 0.60 C ATOM 890 CG LEU A 56 7.674 2.735 -1.033 1.00 0.63 C ATOM 891 CD1 LEU A 56 6.436 2.433 -0.173 1.00 1.05 C ATOM 892 CD2 LEU A 56 7.390 3.227 -2.462 1.00 1.03 C ATOM 0 H LEU A 56 8.827 5.282 -1.962 1.00 0.58 H new ATOM 0 HA LEU A 56 7.721 4.971 0.656 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.706 3.403 -0.961 1.00 0.60 H new ATOM 0 HB3 LEU A 56 9.053 2.922 0.593 1.00 0.60 H new ATOM 0 HG LEU A 56 8.078 1.734 -1.186 1.00 0.63 H new ATOM 0 HD11 LEU A 56 5.691 1.915 -0.777 1.00 1.05 H new ATOM 0 HD12 LEU A 56 6.723 1.803 0.669 1.00 1.05 H new ATOM 0 HD13 LEU A 56 6.015 3.367 0.200 1.00 1.05 H new ATOM 0 HD21 LEU A 56 6.565 2.655 -2.886 1.00 1.03 H new ATOM 0 HD22 LEU A 56 7.124 4.284 -2.437 1.00 1.03 H new ATOM 0 HD23 LEU A 56 8.280 3.091 -3.077 1.00 1.03 H new ATOM 904 N SER A 57 10.833 5.955 0.174 1.00 0.68 N ATOM 905 CA SER A 57 12.004 6.550 0.738 1.00 0.75 C ATOM 906 C SER A 57 11.775 7.806 1.505 1.00 0.76 C ATOM 907 O SER A 57 12.597 8.236 2.312 1.00 0.84 O ATOM 908 CB SER A 57 13.250 6.718 -0.148 1.00 0.84 C ATOM 909 OG SER A 57 13.013 7.746 -1.100 1.00 1.19 O ATOM 0 H SER A 57 10.884 5.898 -0.843 1.00 0.68 H new ATOM 0 HA SER A 57 12.250 5.741 1.426 1.00 0.75 H new ATOM 0 HB2 SER A 57 14.116 6.967 0.465 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.478 5.781 -0.656 1.00 0.84 H new ATOM 0 HG SER A 57 13.806 7.857 -1.666 1.00 1.19 H new ATOM 915 N ASP A 58 10.672 8.498 1.165 1.00 0.75 N ATOM 916 CA ASP A 58 10.165 9.636 1.864 1.00 0.78 C ATOM 917 C ASP A 58 9.755 9.374 3.272 1.00 0.77 C ATOM 918 O ASP A 58 9.868 10.099 4.259 1.00 0.86 O ATOM 919 CB ASP A 58 9.244 10.445 0.933 1.00 0.83 C ATOM 920 CG ASP A 58 9.172 11.942 1.196 1.00 1.23 C ATOM 921 OD1 ASP A 58 9.101 12.373 2.379 1.00 1.86 O ATOM 922 OD2 ASP A 58 9.138 12.720 0.206 1.00 1.90 O ATOM 0 H ASP A 58 10.103 8.248 0.356 1.00 0.75 H new ATOM 0 HA ASP A 58 10.972 10.331 2.096 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.576 10.293 -0.094 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.237 10.035 1.007 1.00 0.83 H new ATOM 927 N TYR A 59 9.161 8.172 3.383 1.00 0.72 N ATOM 928 CA TYR A 59 8.656 7.670 4.623 1.00 0.73 C ATOM 929 C TYR A 59 9.632 6.743 5.265 1.00 0.76 C ATOM 930 O TYR A 59 10.654 6.342 4.710 1.00 0.89 O ATOM 931 CB TYR A 59 7.381 6.887 4.267 1.00 0.73 C ATOM 932 CG TYR A 59 6.295 7.802 3.816 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.673 8.521 4.809 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.720 7.668 2.575 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.560 9.258 4.480 1.00 0.77 C ATOM 936 CE2 TYR A 59 4.584 8.372 2.252 1.00 0.70 C ATOM 937 CZ TYR A 59 4.024 9.177 3.217 1.00 0.74 C ATOM 938 OH TYR A 59 2.996 10.052 2.806 1.00 0.86 O ATOM 0 H TYR A 59 9.029 7.537 2.596 1.00 0.72 H new ATOM 0 HA TYR A 59 8.469 8.485 5.322 1.00 0.73 H new ATOM 0 HB2 TYR A 59 7.602 6.165 3.481 1.00 0.73 H new ATOM 0 HB3 TYR A 59 7.045 6.320 5.135 1.00 0.73 H new ATOM 0 HD1 TYR A 59 6.049 8.507 5.821 1.00 0.74 H new ATOM 0 HD2 TYR A 59 6.164 7.004 1.848 1.00 0.67 H new ATOM 0 HE1 TYR A 59 4.105 9.903 5.217 1.00 0.77 H new ATOM 0 HE2 TYR A 59 4.144 8.295 1.269 1.00 0.70 H new ATOM 0 HH TYR A 59 3.233 10.452 1.943 1.00 0.86 H new ATOM 948 N ASN A 60 9.383 6.331 6.520 1.00 0.74 N ATOM 949 CA ASN A 60 10.267 5.526 7.304 1.00 0.79 C ATOM 950 C ASN A 60 10.099 4.049 7.183 1.00 0.75 C ATOM 951 O ASN A 60 10.171 3.295 8.152 1.00 0.86 O ATOM 952 CB ASN A 60 10.213 5.800 8.815 1.00 0.95 C ATOM 953 CG ASN A 60 10.319 7.312 8.958 1.00 1.25 C ATOM 954 OD1 ASN A 60 9.380 8.054 9.238 1.00 1.84 O ATOM 955 ND2 ASN A 60 11.543 7.844 8.699 1.00 1.83 N ATOM 0 H ASN A 60 8.523 6.571 7.012 1.00 0.74 H new ATOM 0 HA ASN A 60 11.216 5.834 6.866 1.00 0.79 H new ATOM 0 HB2 ASN A 60 9.284 5.429 9.248 1.00 0.95 H new ATOM 0 HB3 ASN A 60 11.030 5.298 9.334 1.00 0.95 H new ATOM 0 HD21 ASN A 60 11.679 8.854 8.738 1.00 1.83 H new ATOM 0 HD22 ASN A 60 12.326 7.233 8.466 1.00 1.83 H new ATOM 962 N ILE A 61 9.924 3.660 5.908 1.00 0.67 N ATOM 963 CA ILE A 61 9.726 2.302 5.508 1.00 0.65 C ATOM 964 C ILE A 61 10.882 1.365 5.579 1.00 0.66 C ATOM 965 O ILE A 61 11.956 1.702 5.085 1.00 0.75 O ATOM 966 CB ILE A 61 9.234 2.187 4.096 1.00 0.63 C ATOM 967 CG1 ILE A 61 8.080 3.138 3.737 1.00 0.70 C ATOM 968 CG2 ILE A 61 8.655 0.794 3.798 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.772 2.906 4.493 1.00 0.82 C ATOM 0 H ILE A 61 9.920 4.316 5.127 1.00 0.67 H new ATOM 0 HA ILE A 61 9.003 2.001 6.266 1.00 0.65 H new ATOM 0 HB ILE A 61 10.129 2.423 3.520 1.00 0.63 H new ATOM 0 HG12 ILE A 61 8.407 4.162 3.919 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.881 3.052 2.669 1.00 0.70 H new ATOM 0 HG21 ILE A 61 8.311 0.756 2.764 1.00 0.72 H new ATOM 0 HG22 ILE A 61 9.426 0.039 3.951 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.817 0.598 4.467 1.00 0.72 H new ATOM 0 HD11 ILE A 61 6.028 3.631 4.163 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.410 1.897 4.293 1.00 0.82 H new ATOM 0 HD13 ILE A 61 6.944 3.024 5.563 1.00 0.82 H new ATOM 981 N GLN A 62 10.762 0.226 6.285 1.00 0.67 N ATOM 982 CA GLN A 62 11.869 -0.670 6.420 1.00 0.70 C ATOM 983 C GLN A 62 11.906 -1.581 5.242 1.00 0.62 C ATOM 984 O GLN A 62 11.005 -1.699 4.412 1.00 0.64 O ATOM 985 CB GLN A 62 11.699 -1.413 7.756 1.00 0.85 C ATOM 986 CG GLN A 62 11.653 -0.487 8.973 1.00 1.27 C ATOM 987 CD GLN A 62 12.866 0.408 9.183 1.00 1.57 C ATOM 988 OE1 GLN A 62 12.692 1.624 9.217 1.00 2.08 O ATOM 989 NE2 GLN A 62 14.107 -0.125 9.351 1.00 2.16 N ATOM 0 H GLN A 62 9.909 -0.072 6.758 1.00 0.67 H new ATOM 0 HA GLN A 62 12.826 -0.149 6.438 1.00 0.70 H new ATOM 0 HB2 GLN A 62 10.781 -1.999 7.721 1.00 0.85 H new ATOM 0 HB3 GLN A 62 12.522 -2.117 7.877 1.00 0.85 H new ATOM 0 HG2 GLN A 62 10.770 0.147 8.888 1.00 1.27 H new ATOM 0 HG3 GLN A 62 11.521 -1.100 9.865 1.00 1.27 H new ATOM 0 HE21 GLN A 62 14.236 -1.136 9.320 1.00 2.16 H new ATOM 0 HE22 GLN A 62 14.908 0.487 9.508 1.00 2.16 H new ATOM 998 N LYS A 63 12.960 -2.409 5.136 1.00 0.64 N ATOM 999 CA LYS A 63 13.056 -3.419 4.128 1.00 0.62 C ATOM 1000 C LYS A 63 12.009 -4.478 4.177 1.00 0.59 C ATOM 1001 O LYS A 63 11.411 -4.784 3.146 1.00 0.66 O ATOM 1002 CB LYS A 63 14.464 -4.036 4.145 1.00 0.74 C ATOM 1003 CG LYS A 63 15.496 -2.928 3.922 1.00 0.89 C ATOM 1004 CD LYS A 63 16.934 -3.451 3.927 1.00 1.11 C ATOM 1005 CE LYS A 63 18.093 -2.471 3.737 1.00 1.47 C ATOM 1006 NZ LYS A 63 18.093 -1.828 2.405 1.00 2.12 N ATOM 0 H LYS A 63 13.763 -2.376 5.764 1.00 0.64 H new ATOM 0 HA LYS A 63 12.872 -2.907 3.184 1.00 0.62 H new ATOM 0 HB2 LYS A 63 14.646 -4.533 5.098 1.00 0.74 H new ATOM 0 HB3 LYS A 63 14.552 -4.795 3.367 1.00 0.74 H new ATOM 0 HG2 LYS A 63 15.296 -2.437 2.970 1.00 0.89 H new ATOM 0 HG3 LYS A 63 15.386 -2.172 4.700 1.00 0.89 H new ATOM 0 HD2 LYS A 63 17.092 -3.963 4.876 1.00 1.11 H new ATOM 0 HD3 LYS A 63 17.011 -4.203 3.142 1.00 1.11 H new ATOM 0 HE2 LYS A 63 18.040 -1.701 4.506 1.00 1.47 H new ATOM 0 HE3 LYS A 63 19.036 -2.999 3.879 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 18.900 -1.176 2.334 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 18.172 -2.557 1.668 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 17.207 -1.299 2.275 1.00 2.12 H new ATOM 1020 N GLU A 64 11.680 -5.136 5.303 1.00 0.57 N ATOM 1021 CA GLU A 64 10.606 -6.079 5.346 1.00 0.58 C ATOM 1022 C GLU A 64 9.382 -5.502 5.972 1.00 0.56 C ATOM 1023 O GLU A 64 8.934 -5.918 7.040 1.00 0.70 O ATOM 1024 CB GLU A 64 10.951 -7.404 6.048 1.00 0.72 C ATOM 1025 CG GLU A 64 11.937 -7.337 7.215 1.00 0.96 C ATOM 1026 CD GLU A 64 11.293 -6.620 8.395 1.00 1.18 C ATOM 1027 OE1 GLU A 64 11.478 -5.375 8.449 1.00 1.71 O ATOM 1028 OE2 GLU A 64 10.731 -7.185 9.370 1.00 1.69 O ATOM 0 H GLU A 64 12.164 -5.013 6.192 1.00 0.57 H new ATOM 0 HA GLU A 64 10.415 -6.309 4.298 1.00 0.58 H new ATOM 0 HB2 GLU A 64 10.024 -7.845 6.413 1.00 0.72 H new ATOM 0 HB3 GLU A 64 11.356 -8.087 5.301 1.00 0.72 H new ATOM 0 HG2 GLU A 64 12.236 -8.343 7.508 1.00 0.96 H new ATOM 0 HG3 GLU A 64 12.842 -6.812 6.909 1.00 0.96 H new ATOM 1035 N SER A 65 8.801 -4.475 5.329 1.00 0.51 N ATOM 1036 CA SER A 65 7.606 -3.831 5.781 1.00 0.51 C ATOM 1037 C SER A 65 6.299 -4.402 5.347 1.00 0.43 C ATOM 1038 O SER A 65 6.079 -4.877 4.234 1.00 0.50 O ATOM 1039 CB SER A 65 7.578 -2.366 5.316 1.00 0.65 C ATOM 1040 OG SER A 65 8.605 -1.741 6.072 1.00 1.04 O ATOM 0 H SER A 65 9.174 -4.079 4.466 1.00 0.51 H new ATOM 0 HA SER A 65 7.677 -3.973 6.859 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.766 -2.284 4.245 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.608 -1.906 5.506 1.00 0.65 H new ATOM 0 HG SER A 65 9.452 -1.797 5.582 1.00 1.04 H new ATOM 1046 N THR A 66 5.442 -4.315 6.379 1.00 0.45 N ATOM 1047 CA THR A 66 4.063 -4.694 6.335 1.00 0.45 C ATOM 1048 C THR A 66 3.313 -3.411 6.213 1.00 0.43 C ATOM 1049 O THR A 66 3.502 -2.490 7.006 1.00 0.58 O ATOM 1050 CB THR A 66 3.614 -5.374 7.594 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.503 -6.446 7.865 1.00 0.79 O ATOM 1052 CG2 THR A 66 2.205 -5.924 7.318 1.00 0.78 C ATOM 0 H THR A 66 5.726 -3.962 7.293 1.00 0.45 H new ATOM 0 HA THR A 66 3.895 -5.393 5.515 1.00 0.45 H new ATOM 0 HB THR A 66 3.604 -4.695 8.446 1.00 0.61 H new ATOM 0 HG1 THR A 66 4.225 -6.902 8.687 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.831 -6.431 8.208 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.537 -5.102 7.061 1.00 0.78 H new ATOM 0 HG23 THR A 66 2.246 -6.630 6.489 1.00 0.78 H new ATOM 1060 N LEU A 67 2.508 -3.301 5.141 1.00 0.38 N ATOM 1061 CA LEU A 67 1.655 -2.191 4.850 1.00 0.38 C ATOM 1062 C LEU A 67 0.302 -2.797 5.002 1.00 0.37 C ATOM 1063 O LEU A 67 0.067 -4.004 4.966 1.00 0.50 O ATOM 1064 CB LEU A 67 1.883 -1.564 3.464 1.00 0.46 C ATOM 1065 CG LEU A 67 2.892 -0.404 3.462 1.00 0.65 C ATOM 1066 CD1 LEU A 67 4.341 -0.835 3.749 1.00 1.40 C ATOM 1067 CD2 LEU A 67 2.818 0.294 2.093 1.00 1.31 C ATOM 0 H LEU A 67 2.450 -4.034 4.434 1.00 0.38 H new ATOM 0 HA LEU A 67 1.834 -1.338 5.505 1.00 0.38 H new ATOM 0 HB2 LEU A 67 2.232 -2.337 2.780 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.929 -1.204 3.078 1.00 0.46 H new ATOM 0 HG LEU A 67 2.617 0.268 4.275 1.00 0.65 H new ATOM 0 HD11 LEU A 67 4.991 0.040 3.730 1.00 1.40 H new ATOM 0 HD12 LEU A 67 4.393 -1.305 4.731 1.00 1.40 H new ATOM 0 HD13 LEU A 67 4.667 -1.546 2.989 1.00 1.40 H new ATOM 0 HD21 LEU A 67 3.526 1.122 2.068 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.066 -0.419 1.307 1.00 1.31 H new ATOM 0 HD23 LEU A 67 1.809 0.675 1.933 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.692 -1.946 5.311 1.00 0.35 N ATOM 1080 CA HIS A 68 -2.041 -2.329 5.590 1.00 0.37 C ATOM 1081 C HIS A 68 -3.010 -1.591 4.730 1.00 0.35 C ATOM 1082 O HIS A 68 -3.034 -0.361 4.722 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.307 -1.953 7.057 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.387 -2.618 8.037 1.00 0.75 C ATOM 1085 ND1 HIS A 68 -0.173 -2.149 8.497 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.512 -3.872 8.548 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.379 -3.104 9.292 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.424 -4.150 9.352 1.00 1.51 N ATOM 0 H HIS A 68 -0.547 -0.938 5.369 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.169 -3.394 5.397 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -2.216 -0.872 7.166 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.336 -2.213 7.307 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.334 -4.546 8.355 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.330 -3.020 9.797 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.270 -5.003 9.890 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.750 -2.337 3.890 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.735 -1.876 2.963 1.00 0.38 C ATOM 1098 C LEU A 69 -6.045 -1.766 3.664 1.00 0.41 C ATOM 1099 O LEU A 69 -6.663 -2.733 4.104 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.993 -2.959 1.901 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.664 -2.535 0.583 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.116 -3.246 -0.666 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -7.195 -2.575 0.716 1.00 1.14 C ATOM 0 H LEU A 69 -3.648 -3.351 3.859 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.382 -0.936 2.540 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -4.036 -3.420 1.655 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -5.611 -3.732 2.357 1.00 0.48 H new ATOM 0 HG LEU A 69 -5.387 -1.496 0.405 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -5.644 -2.888 -1.550 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -4.052 -3.033 -0.768 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -5.263 -4.321 -0.566 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -7.650 -2.272 -0.227 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -7.512 -3.588 0.963 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -7.509 -1.894 1.506 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.517 -0.509 3.744 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.759 0.051 4.180 1.00 0.56 C ATOM 1117 C VAL A 70 -8.511 0.362 2.932 1.00 0.55 C ATOM 1118 O VAL A 70 -7.947 0.341 1.839 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.527 1.219 5.091 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -8.747 1.851 5.781 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -6.546 0.744 6.177 1.00 0.97 C ATOM 0 H VAL A 70 -5.904 0.249 3.444 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.351 -0.630 4.791 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.161 2.017 4.446 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -8.421 2.682 6.406 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.444 2.216 5.026 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.242 1.104 6.401 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -6.344 1.562 6.868 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -6.984 -0.092 6.722 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -5.614 0.425 5.711 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.850 0.459 3.011 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.630 0.885 1.890 1.00 0.84 C ATOM 1133 C LEU A 71 -11.405 2.092 2.294 1.00 0.85 C ATOM 1134 O LEU A 71 -11.457 2.448 3.470 1.00 1.03 O ATOM 1135 CB LEU A 71 -11.610 -0.215 1.452 1.00 1.26 C ATOM 1136 CG LEU A 71 -11.067 -1.584 1.012 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -12.178 -2.639 0.879 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -10.228 -1.383 -0.263 1.00 2.78 C ATOM 0 H LEU A 71 -10.392 0.243 3.848 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.965 1.106 1.055 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -12.298 -0.388 2.280 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -12.199 0.183 0.626 1.00 1.26 H new ATOM 0 HG LEU A 71 -10.416 -1.995 1.783 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -11.743 -3.588 0.566 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -12.675 -2.767 1.841 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -12.905 -2.310 0.136 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -9.832 -2.343 -0.593 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -10.855 -0.959 -1.048 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -9.402 -0.704 -0.052 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.873 2.817 1.262 1.00 0.92 N ATOM 1151 CA ARG A 72 -12.549 4.059 1.478 1.00 1.10 C ATOM 1152 C ARG A 72 -13.750 4.070 0.597 1.00 1.35 C ATOM 1153 O ARG A 72 -13.845 3.135 -0.195 1.00 1.56 O ATOM 1154 CB ARG A 72 -11.623 5.249 1.175 1.00 1.34 C ATOM 1155 CG ARG A 72 -11.504 5.533 -0.325 1.00 1.65 C ATOM 1156 CD ARG A 72 -10.263 6.405 -0.525 1.00 1.99 C ATOM 1157 NE ARG A 72 -10.533 7.800 -0.073 1.00 2.54 N ATOM 1158 CZ ARG A 72 -9.774 8.881 -0.416 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -8.531 8.744 -0.964 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -10.196 10.172 -0.271 1.00 3.75 N ATOM 0 H ARG A 72 -11.784 2.545 0.283 1.00 0.92 H new ATOM 0 HA ARG A 72 -12.847 4.156 2.522 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -12.001 6.137 1.681 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -10.633 5.047 1.583 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -11.415 4.603 -0.886 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -12.395 6.043 -0.692 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -9.425 5.990 0.034 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -9.976 6.405 -1.576 1.00 1.99 H new ATOM 0 HE ARG A 72 -11.339 7.957 0.533 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -8.145 7.814 -1.128 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -7.988 9.572 -1.210 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -11.122 10.366 0.111 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -9.585 10.942 -0.545 1.00 3.75 H new ATOM 1174 N LEU A 73 -14.717 4.995 0.745 1.00 1.54 N ATOM 1175 CA LEU A 73 -15.859 5.135 -0.103 1.00 1.93 C ATOM 1176 C LEU A 73 -15.766 6.342 -0.972 1.00 2.13 C ATOM 1177 O LEU A 73 -15.145 7.325 -0.571 1.00 2.57 O ATOM 1178 CB LEU A 73 -17.170 5.170 0.700 1.00 2.23 C ATOM 1179 CG LEU A 73 -17.511 3.848 1.408 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -18.346 4.152 2.663 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -18.312 2.940 0.460 1.00 3.14 C ATOM 0 H LEU A 73 -14.699 5.682 1.499 1.00 1.54 H new ATOM 0 HA LEU A 73 -15.870 4.252 -0.742 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -17.105 5.962 1.446 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.988 5.431 0.028 1.00 2.23 H new ATOM 0 HG LEU A 73 -16.591 3.338 1.693 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -18.592 3.220 3.171 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -17.773 4.791 3.335 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -19.265 4.661 2.374 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -18.551 2.005 0.967 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -19.235 3.441 0.170 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -17.719 2.729 -0.430 1.00 3.14 H new ATOM 1193 N ARG A 74 -16.277 6.305 -2.216 1.00 2.32 N ATOM 1194 CA ARG A 74 -16.322 7.454 -3.066 1.00 2.55 C ATOM 1195 C ARG A 74 -17.493 8.356 -2.882 1.00 2.58 C ATOM 1196 O ARG A 74 -18.590 7.973 -2.476 1.00 3.08 O ATOM 1197 CB ARG A 74 -16.192 7.143 -4.566 1.00 3.29 C ATOM 1198 CG ARG A 74 -17.157 6.130 -5.185 1.00 4.01 C ATOM 1199 CD ARG A 74 -16.894 6.065 -6.691 1.00 4.67 C ATOM 1200 NE ARG A 74 -17.771 4.945 -7.136 1.00 5.36 N ATOM 1201 CZ ARG A 74 -17.561 4.345 -8.344 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -16.611 4.750 -9.237 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -18.290 3.236 -8.660 1.00 6.80 N ATOM 0 H ARG A 74 -16.666 5.462 -2.639 1.00 2.32 H new ATOM 0 HA ARG A 74 -15.433 7.985 -2.724 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -16.301 8.081 -5.110 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -15.177 6.787 -4.745 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -17.016 5.148 -4.733 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -18.189 6.424 -4.993 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -17.152 7.001 -7.187 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -15.845 5.867 -6.909 1.00 4.67 H new ATOM 0 HE ARG A 74 -18.531 4.626 -6.535 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -16.009 5.543 -9.016 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -16.503 4.259 -10.125 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -18.976 2.871 -7.999 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -18.149 2.772 -9.557 1.00 6.80 H new ATOM 1217 N GLY A 75 -17.208 9.651 -3.108 1.00 2.73 N ATOM 1218 CA GLY A 75 -18.064 10.711 -2.672 1.00 3.22 C ATOM 1219 C GLY A 75 -17.432 11.244 -1.433 1.00 3.16 C ATOM 1220 O GLY A 75 -18.165 11.368 -0.453 1.00 3.57 O ATOM 0 H GLY A 75 -16.372 9.967 -3.600 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -18.150 11.486 -3.434 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -19.072 10.346 -2.474 1.00 3.22 H new ATOM 1224 N GLY A 76 -16.164 11.681 -1.542 1.00 3.14 N ATOM 1225 CA GLY A 76 -15.336 12.284 -0.543 1.00 3.37 C ATOM 1226 C GLY A 76 -14.397 11.314 0.161 1.00 3.48 C ATOM 1227 O GLY A 76 -14.927 10.439 0.896 1.00 3.87 O ATOM 1228 OXT GLY A 76 -13.149 11.388 0.009 1.00 3.70 O ATOM 0 H GLY A 76 -15.667 11.601 -2.429 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -14.744 13.073 -1.006 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -15.974 12.760 0.202 1.00 3.37 H new TER 1232 GLY A 76