USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 586 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 22 THR OG1 : rot 180:sc= 0.607 USER MOD Set 1.2: A 25 ASN : amide:sc= 0.665 K(o=1.3,f=0) USER MOD Set 2.1: A 7 THR OG1 : rot 180:sc=-0.00385 USER MOD Set 2.2: A 9 THR OG1 : rot 180:sc= 0.0168 USER MOD Set 3.1: A 6 LYS NZ :NH3+ -174:sc= 1.13 (180deg=0) USER MOD Set 3.2: A 12 THR OG1 : rot -10:sc= 0.959 USER MOD Single : A 1 MET CE :methyl -175:sc= 0 (180deg=-0.0153) USER MOD Single : A 1 MET N :NH3+ -157:sc= 2.35 (180deg=2.05) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0.08) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0.796 (180deg=0.796) 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+ 180:sc= 2.48 (180deg=2.48) USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.0166 K(o=-0.017,f=-2.3!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= 0 K(o=0,f=-0.65) USER MOD Single : A 41 GLN : amide:sc= 1.21 K(o=1.2,f=-1.6!) 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 55 THR OG1 : rot 180:sc= 0 USER MOD Single : A 57 SER OG : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 60:sc= 0.262 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=-0.34) USER MOD Single : A 62 GLN : amide:sc= -0.053 K(o=-0.053,f=-1.9!) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 85:sc= 1.23 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.0455 X(o=-0.045,f=-0.48) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.734 -7.283 -5.489 1.00 9.67 N ATOM 2 CA MET A 1 10.923 -7.566 -4.019 1.00 10.38 C ATOM 3 C MET A 1 9.608 -7.842 -3.383 1.00 9.62 C ATOM 4 O MET A 1 8.517 -7.751 -3.938 1.00 9.62 O ATOM 5 CB MET A 1 11.614 -6.410 -3.291 1.00 13.77 C ATOM 6 CG MET A 1 10.706 -5.187 -2.893 1.00 16.29 C ATOM 7 SD MET A 1 11.588 -3.909 -1.995 1.00 17.17 S ATOM 8 CE MET A 1 10.340 -2.697 -2.003 1.00 16.11 C ATOM 0 H1 MET A 1 11.622 -7.474 -5.996 1.00 9.67 H new ATOM 0 H2 MET A 1 9.981 -7.894 -5.866 1.00 9.67 H new ATOM 0 H3 MET A 1 10.469 -6.286 -5.619 1.00 9.67 H new ATOM 0 HA MET A 1 11.568 -8.441 -3.937 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.073 -6.804 -2.384 1.00 13.77 H new ATOM 0 HB3 MET A 1 12.422 -6.043 -3.924 1.00 13.77 H new ATOM 0 HG2 MET A 1 10.275 -4.755 -3.796 1.00 16.29 H new ATOM 0 HG3 MET A 1 9.876 -5.543 -2.283 1.00 16.29 H new ATOM 0 HE1 MET A 1 10.724 -1.776 -1.564 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.025 -2.506 -3.029 1.00 16.11 H new ATOM 0 HE3 MET A 1 9.488 -3.048 -1.421 1.00 16.11 H new ATOM 20 N GLN A 2 9.565 -8.302 -2.120 1.00 9.27 N ATOM 21 CA GLN A 2 8.303 -8.816 -1.530 1.00 9.07 C ATOM 22 C GLN A 2 8.046 -8.106 -0.278 1.00 8.72 C ATOM 23 O GLN A 2 8.802 -8.204 0.687 1.00 8.22 O ATOM 24 CB GLN A 2 8.490 -10.333 -1.218 1.00 14.46 C ATOM 25 CG GLN A 2 7.168 -11.000 -0.856 1.00 17.01 C ATOM 26 CD GLN A 2 7.376 -12.527 -0.574 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.560 -12.992 0.566 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.545 -13.287 -1.630 1.00 19.49 N ATOM 0 H GLN A 2 10.369 -8.331 -1.494 1.00 9.27 H new ATOM 0 HA GLN A 2 7.472 -8.669 -2.220 1.00 9.07 H new ATOM 0 HB2 GLN A 2 8.924 -10.832 -2.084 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.195 -10.451 -0.395 1.00 14.46 H new ATOM 0 HG2 GLN A 2 6.741 -10.518 0.023 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.454 -10.869 -1.670 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.394 -12.904 -2.563 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.828 -14.261 -1.518 1.00 19.49 H new ATOM 37 N ILE A 3 6.932 -7.404 -0.221 1.00 5.87 N ATOM 38 CA ILE A 3 6.464 -6.788 0.972 1.00 5.07 C ATOM 39 C ILE A 3 5.149 -7.566 1.428 1.00 4.01 C ATOM 40 O ILE A 3 4.605 -8.334 0.684 1.00 4.61 O ATOM 41 CB ILE A 3 6.242 -5.254 0.852 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.389 -4.916 -0.312 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.667 -4.621 0.785 1.00 5.58 C ATOM 44 CD1 ILE A 3 4.966 -3.488 -0.487 1.00 10.83 C ATOM 0 H ILE A 3 6.326 -7.252 -1.027 1.00 5.87 H new ATOM 0 HA ILE A 3 7.238 -6.867 1.736 1.00 5.07 H new ATOM 0 HB ILE A 3 5.696 -4.853 1.706 1.00 6.55 H new ATOM 0 HG12 ILE A 3 5.921 -5.219 -1.214 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.488 -5.526 -0.253 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.580 -3.538 0.699 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.219 -4.870 1.691 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.198 -5.012 -0.083 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.348 -3.399 -1.380 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.394 -3.169 0.384 1.00 10.83 H new ATOM 0 HD13 ILE A 3 5.849 -2.857 -0.592 1.00 10.83 H new ATOM 56 N PHE A 4 4.706 -7.317 2.670 1.00 4.55 N ATOM 57 CA PHE A 4 3.466 -7.778 3.229 1.00 4.68 C ATOM 58 C PHE A 4 2.513 -6.663 3.527 1.00 5.30 C ATOM 59 O PHE A 4 2.826 -5.633 4.120 1.00 5.58 O ATOM 60 CB PHE A 4 3.726 -8.561 4.542 1.00 4.83 C ATOM 61 CG PHE A 4 4.632 -9.753 4.327 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.111 -10.763 3.480 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.983 -9.798 4.822 1.00 8.34 C ATOM 64 CE1 PHE A 4 4.970 -11.768 3.079 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.825 -10.801 4.312 1.00 10.61 C ATOM 66 CZ PHE A 4 6.312 -11.774 3.466 1.00 8.90 C ATOM 0 H PHE A 4 5.246 -6.758 3.330 1.00 4.55 H new ATOM 0 HA PHE A 4 3.013 -8.422 2.475 1.00 4.68 H new ATOM 0 HB2 PHE A 4 4.175 -7.894 5.278 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.776 -8.899 4.956 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.080 -10.748 3.160 1.00 6.69 H new ATOM 0 HD2 PHE A 4 6.336 -9.089 5.556 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.596 -12.565 2.454 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.872 -10.815 4.579 1.00 10.61 H new ATOM 0 HZ PHE A 4 6.964 -12.553 3.099 1.00 8.90 H new ATOM 76 N VAL A 5 1.268 -6.796 3.109 1.00 4.44 N ATOM 77 CA VAL A 5 0.236 -5.800 3.380 1.00 3.87 C ATOM 78 C VAL A 5 -0.751 -6.431 4.313 1.00 4.93 C ATOM 79 O VAL A 5 -1.352 -7.489 4.036 1.00 6.84 O ATOM 80 CB VAL A 5 -0.394 -5.203 2.139 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.624 -4.393 2.512 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.559 -4.208 1.552 1.00 9.13 C ATOM 0 H VAL A 5 0.939 -7.597 2.571 1.00 4.44 H new ATOM 0 HA VAL A 5 0.689 -4.927 3.850 1.00 3.87 H new ATOM 0 HB VAL A 5 -0.640 -6.017 1.457 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.068 -3.969 1.611 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.350 -5.040 3.004 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.338 -3.588 3.189 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.120 -3.768 0.656 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.760 -3.423 2.281 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.492 -4.708 1.291 1.00 9.13 H new ATOM 92 N LYS A 6 -0.993 -5.717 5.370 1.00 6.04 N ATOM 93 CA LYS A 6 -1.966 -6.136 6.356 1.00 6.12 C ATOM 94 C LYS A 6 -3.300 -5.420 6.122 1.00 6.57 C ATOM 95 O LYS A 6 -3.342 -4.227 6.298 1.00 5.76 O ATOM 96 CB LYS A 6 -1.440 -5.720 7.783 1.00 7.45 C ATOM 97 CG LYS A 6 -0.284 -6.601 8.167 1.00 11.12 C ATOM 98 CD LYS A 6 -0.664 -8.052 8.610 1.00 14.54 C ATOM 99 CE LYS A 6 0.591 -8.988 8.857 1.00 18.84 C ATOM 100 NZ LYS A 6 0.161 -10.344 9.223 1.00 20.55 N ATOM 0 H LYS A 6 -0.530 -4.833 5.581 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.109 -7.214 6.281 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -1.129 -4.675 7.777 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -2.240 -5.810 8.518 1.00 7.45 H new ATOM 0 HG2 LYS A 6 0.399 -6.665 7.320 1.00 11.12 H new ATOM 0 HG3 LYS A 6 0.261 -6.122 8.980 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -1.255 -8.001 9.525 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -1.298 -8.502 7.846 1.00 14.54 H new ATOM 0 HE2 LYS A 6 1.206 -9.026 7.958 1.00 18.84 H new ATOM 0 HE3 LYS A 6 1.212 -8.571 9.650 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 0.992 -10.914 9.479 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.489 -10.295 10.033 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.325 -10.784 8.416 1.00 20.55 H new ATOM 114 N THR A 7 -4.420 -6.100 5.945 1.00 7.41 N ATOM 115 CA THR A 7 -5.783 -5.514 5.750 1.00 7.48 C ATOM 116 C THR A 7 -6.534 -5.477 7.095 1.00 8.75 C ATOM 117 O THR A 7 -6.131 -6.222 7.996 1.00 8.58 O ATOM 118 CB THR A 7 -6.625 -6.184 4.636 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.221 -7.430 5.021 1.00 11.78 O ATOM 120 CG2 THR A 7 -5.827 -6.495 3.377 1.00 9.17 C ATOM 0 H THR A 7 -4.431 -7.120 5.929 1.00 7.41 H new ATOM 0 HA THR A 7 -5.630 -4.497 5.389 1.00 7.48 H new ATOM 0 HB THR A 7 -7.391 -5.432 4.447 1.00 9.61 H new ATOM 0 HG1 THR A 7 -7.737 -7.792 4.270 1.00 11.78 H new ATOM 0 HG21 THR A 7 -6.479 -6.963 2.639 1.00 9.17 H new ATOM 0 HG22 THR A 7 -5.419 -5.571 2.967 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.011 -7.174 3.622 1.00 9.17 H new ATOM 128 N LEU A 8 -7.560 -4.643 7.254 1.00 9.84 N ATOM 129 CA LEU A 8 -8.391 -4.599 8.488 1.00 14.15 C ATOM 130 C LEU A 8 -9.118 -5.949 8.958 1.00 17.37 C ATOM 131 O LEU A 8 -9.154 -6.322 10.120 1.00 17.01 O ATOM 132 CB LEU A 8 -9.537 -3.567 8.274 1.00 16.63 C ATOM 133 CG LEU A 8 -9.175 -2.094 7.893 1.00 18.88 C ATOM 134 CD1 LEU A 8 -10.384 -1.348 7.342 1.00 19.31 C ATOM 135 CD2 LEU A 8 -8.621 -1.276 9.027 1.00 18.59 C ATOM 0 H LEU A 8 -7.850 -3.974 6.541 1.00 9.84 H new ATOM 0 HA LEU A 8 -7.664 -4.359 9.264 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -10.189 -3.958 7.492 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -10.124 -3.534 9.192 1.00 16.63 H new ATOM 0 HG LEU A 8 -8.396 -2.203 7.138 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -10.097 -0.328 7.087 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -10.749 -1.856 6.449 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -11.172 -1.326 8.095 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -8.398 -0.269 8.674 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -9.355 -1.224 9.831 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -7.708 -1.741 9.399 1.00 18.59 H new ATOM 147 N THR A 9 -9.550 -6.739 7.935 1.00 18.33 N ATOM 148 CA THR A 9 -10.351 -7.931 8.117 1.00 19.24 C ATOM 149 C THR A 9 -9.507 -9.204 8.175 1.00 19.48 C ATOM 150 O THR A 9 -9.922 -10.329 7.898 1.00 23.14 O ATOM 151 CB THR A 9 -11.370 -8.057 6.993 1.00 18.97 C ATOM 152 OG1 THR A 9 -10.790 -7.798 5.687 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.355 -6.860 7.081 1.00 19.70 C ATOM 0 H THR A 9 -9.336 -6.542 6.957 1.00 18.33 H new ATOM 0 HA THR A 9 -10.857 -7.824 9.076 1.00 19.24 H new ATOM 0 HB THR A 9 -11.791 -9.057 7.094 1.00 18.97 H new ATOM 0 HG1 THR A 9 -11.480 -7.892 4.998 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.092 -6.936 6.282 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.863 -6.877 8.045 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.803 -5.926 6.978 1.00 19.70 H new ATOM 161 N GLY A 10 -8.214 -9.141 8.561 1.00 19.43 N ATOM 162 CA GLY A 10 -7.284 -10.188 8.907 1.00 18.74 C ATOM 163 C GLY A 10 -6.572 -10.804 7.737 1.00 17.62 C ATOM 164 O GLY A 10 -5.734 -11.683 7.984 1.00 19.74 O ATOM 0 H GLY A 10 -7.761 -8.230 8.640 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.542 -9.784 9.595 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -7.821 -10.971 9.442 1.00 18.74 H new ATOM 168 N LYS A 11 -6.797 -10.402 6.455 1.00 13.56 N ATOM 169 CA LYS A 11 -6.042 -10.921 5.304 1.00 11.91 C ATOM 170 C LYS A 11 -4.556 -10.437 5.321 1.00 10.18 C ATOM 171 O LYS A 11 -4.217 -9.301 5.729 1.00 9.10 O ATOM 172 CB LYS A 11 -6.646 -10.513 3.971 1.00 13.43 C ATOM 173 CG LYS A 11 -6.230 -11.394 2.773 1.00 16.69 C ATOM 174 CD LYS A 11 -7.370 -11.235 1.723 1.00 17.92 C ATOM 175 CE LYS A 11 -7.323 -12.228 0.555 1.00 20.81 C ATOM 176 NZ LYS A 11 -6.045 -12.242 -0.206 1.00 21.93 N ATOM 0 H LYS A 11 -7.505 -9.713 6.203 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.089 -12.006 5.402 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.732 -10.534 4.059 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.363 -9.482 3.761 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.272 -11.073 2.364 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.115 -12.436 3.073 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -8.328 -11.341 2.231 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -7.333 -10.223 1.320 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -7.509 -13.230 0.942 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -8.136 -11.996 -0.133 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -6.106 -12.941 -0.974 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -5.871 -11.299 -0.609 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -5.264 -12.495 0.432 1.00 21.93 H new ATOM 190 N THR A 12 -3.548 -11.286 4.947 1.00 9.63 N ATOM 191 CA THR A 12 -2.179 -10.752 4.766 1.00 9.85 C ATOM 192 C THR A 12 -2.042 -10.850 3.298 1.00 11.66 C ATOM 193 O THR A 12 -2.091 -11.981 2.825 1.00 12.33 O ATOM 194 CB THR A 12 -1.153 -11.579 5.461 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.134 -11.373 6.910 1.00 10.91 O ATOM 196 CG2 THR A 12 0.285 -11.287 4.992 1.00 9.63 C ATOM 0 H THR A 12 -3.656 -12.286 4.776 1.00 9.63 H new ATOM 0 HA THR A 12 -2.033 -9.753 5.178 1.00 9.85 H new ATOM 0 HB THR A 12 -1.449 -12.597 5.209 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.697 -10.604 7.139 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.982 -11.923 5.538 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.368 -11.491 3.924 1.00 9.63 H new ATOM 0 HG23 THR A 12 0.524 -10.241 5.181 1.00 9.63 H new ATOM 204 N ILE A 13 -1.877 -9.731 2.530 1.00 10.42 N ATOM 205 CA ILE A 13 -1.518 -9.735 1.122 1.00 11.84 C ATOM 206 C ILE A 13 0.009 -9.819 1.088 1.00 10.55 C ATOM 207 O ILE A 13 0.726 -9.428 2.008 1.00 11.92 O ATOM 208 CB ILE A 13 -2.102 -8.490 0.297 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.515 -8.051 0.739 1.00 14.87 C ATOM 210 CG2 ILE A 13 -1.968 -8.796 -1.222 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.034 -6.755 0.069 1.00 16.46 C ATOM 0 H ILE A 13 -1.998 -8.790 2.905 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.973 -10.586 0.614 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.506 -7.606 0.523 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.214 -8.859 0.524 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.514 -7.909 1.820 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -2.361 -7.958 -1.798 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -0.918 -8.947 -1.471 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.531 -9.698 -1.463 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.033 -6.527 0.442 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.362 -5.930 0.304 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.073 -6.894 -1.011 1.00 16.46 H new ATOM 223 N THR A 14 0.497 -10.328 -0.024 1.00 9.39 N ATOM 224 CA THR A 14 1.855 -10.505 -0.260 1.00 9.63 C ATOM 225 C THR A 14 1.995 -9.843 -1.599 1.00 11.20 C ATOM 226 O THR A 14 1.403 -10.243 -2.611 1.00 11.63 O ATOM 227 CB THR A 14 2.287 -11.946 -0.427 1.00 10.38 C ATOM 228 OG1 THR A 14 2.208 -12.661 0.801 1.00 16.30 O ATOM 229 CG2 THR A 14 3.741 -12.097 -0.954 1.00 11.66 C ATOM 0 H THR A 14 -0.092 -10.632 -0.799 1.00 9.39 H new ATOM 0 HA THR A 14 2.451 -10.123 0.569 1.00 9.63 H new ATOM 0 HB THR A 14 1.596 -12.356 -1.164 1.00 10.38 H new ATOM 0 HG1 THR A 14 2.492 -13.588 0.659 1.00 16.30 H new ATOM 0 HG21 THR A 14 3.985 -13.155 -1.050 1.00 11.66 H new ATOM 0 HG22 THR A 14 3.827 -11.615 -1.928 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.432 -11.627 -0.254 1.00 11.66 H new ATOM 237 N LEU A 15 2.906 -8.862 -1.729 1.00 8.29 N ATOM 238 CA LEU A 15 2.944 -8.124 -3.000 1.00 9.03 C ATOM 239 C LEU A 15 4.331 -8.150 -3.583 1.00 8.59 C ATOM 240 O LEU A 15 5.332 -7.784 -2.966 1.00 7.79 O ATOM 241 CB LEU A 15 2.681 -6.659 -2.820 1.00 11.08 C ATOM 242 CG LEU A 15 1.366 -6.174 -2.153 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.337 -4.664 -2.122 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.185 -6.753 -2.913 1.00 15.27 C ATOM 0 H LEU A 15 3.583 -8.576 -1.021 1.00 8.29 H new ATOM 0 HA LEU A 15 2.190 -8.603 -3.625 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.507 -6.252 -2.237 1.00 11.08 H new ATOM 0 HB3 LEU A 15 2.731 -6.199 -3.807 1.00 11.08 H new ATOM 0 HG LEU A 15 1.309 -6.521 -1.121 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.412 -4.327 -1.653 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.189 -4.295 -1.550 1.00 15.88 H new ATOM 0 HD13 LEU A 15 1.389 -4.278 -3.140 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.744 -6.418 -2.452 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.218 -6.416 -3.949 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.232 -7.842 -2.884 1.00 15.27 H new ATOM 256 N GLU A 16 4.440 -8.681 -4.817 1.00 11.04 N ATOM 257 CA GLU A 16 5.577 -8.337 -5.666 1.00 11.50 C ATOM 258 C GLU A 16 5.517 -6.855 -6.148 1.00 10.13 C ATOM 259 O GLU A 16 4.554 -6.459 -6.765 1.00 9.83 O ATOM 260 CB GLU A 16 5.576 -9.234 -6.906 1.00 17.22 C ATOM 261 CG GLU A 16 6.787 -9.012 -7.842 1.00 23.33 C ATOM 262 CD GLU A 16 8.141 -9.318 -7.084 1.00 26.99 C ATOM 263 OE1 GLU A 16 8.400 -10.512 -6.738 1.00 28.86 O ATOM 264 OE2 GLU A 16 9.007 -8.446 -7.036 1.00 28.90 O ATOM 0 H GLU A 16 3.771 -9.330 -5.231 1.00 11.04 H new ATOM 0 HA GLU A 16 6.480 -8.479 -5.072 1.00 11.50 H new ATOM 0 HB2 GLU A 16 5.562 -10.276 -6.588 1.00 17.22 H new ATOM 0 HB3 GLU A 16 4.658 -9.059 -7.468 1.00 17.22 H new ATOM 0 HG2 GLU A 16 6.700 -9.657 -8.717 1.00 23.33 H new ATOM 0 HG3 GLU A 16 6.791 -7.984 -8.203 1.00 23.33 H new ATOM 271 N VAL A 17 6.681 -6.116 -5.931 1.00 8.99 N ATOM 272 CA VAL A 17 6.762 -4.667 -6.204 1.00 8.85 C ATOM 273 C VAL A 17 8.241 -4.379 -6.281 1.00 8.04 C ATOM 274 O VAL A 17 9.083 -5.171 -5.868 1.00 8.99 O ATOM 275 CB VAL A 17 6.219 -3.741 -5.073 1.00 9.78 C ATOM 276 CG1 VAL A 17 4.720 -3.511 -5.248 1.00 12.05 C ATOM 277 CG2 VAL A 17 6.536 -4.425 -3.758 1.00 10.54 C ATOM 0 H VAL A 17 7.546 -6.520 -5.573 1.00 8.99 H new ATOM 0 HA VAL A 17 6.165 -4.464 -7.093 1.00 8.85 H new ATOM 0 HB VAL A 17 6.686 -2.757 -5.103 1.00 9.78 H new ATOM 0 HG11 VAL A 17 4.356 -2.863 -4.451 1.00 12.05 H new ATOM 0 HG12 VAL A 17 4.535 -3.039 -6.213 1.00 12.05 H new ATOM 0 HG13 VAL A 17 4.198 -4.467 -5.205 1.00 12.05 H new ATOM 0 HG21 VAL A 17 6.174 -3.812 -2.933 1.00 10.54 H new ATOM 0 HG22 VAL A 17 6.048 -5.399 -3.728 1.00 10.54 H new ATOM 0 HG23 VAL A 17 7.614 -4.556 -3.667 1.00 10.54 H new ATOM 287 N GLU A 18 8.587 -3.233 -6.856 1.00 7.29 N ATOM 288 CA GLU A 18 9.946 -2.666 -6.952 1.00 7.08 C ATOM 289 C GLU A 18 10.075 -1.464 -6.080 1.00 6.45 C ATOM 290 O GLU A 18 9.055 -0.835 -5.909 1.00 5.28 O ATOM 291 CB GLU A 18 10.457 -2.380 -8.364 1.00 10.28 C ATOM 292 CG GLU A 18 10.522 -3.586 -9.244 1.00 12.65 C ATOM 293 CD GLU A 18 11.727 -4.414 -8.788 1.00 14.15 C ATOM 294 OE1 GLU A 18 12.850 -3.810 -8.694 1.00 14.33 O ATOM 295 OE2 GLU A 18 11.571 -5.627 -8.538 1.00 18.17 O ATOM 0 H GLU A 18 7.891 -2.631 -7.297 1.00 7.29 H new ATOM 0 HA GLU A 18 10.599 -3.462 -6.595 1.00 7.08 H new ATOM 0 HB2 GLU A 18 9.809 -1.638 -8.830 1.00 10.28 H new ATOM 0 HB3 GLU A 18 11.451 -1.938 -8.297 1.00 10.28 H new ATOM 0 HG2 GLU A 18 9.604 -4.168 -9.167 1.00 12.65 H new ATOM 0 HG3 GLU A 18 10.628 -3.295 -10.289 1.00 12.65 H new ATOM 302 N PRO A 19 11.234 -1.136 -5.454 1.00 7.24 N ATOM 303 CA PRO A 19 11.311 0.053 -4.605 1.00 7.07 C ATOM 304 C PRO A 19 10.955 1.357 -5.269 1.00 6.65 C ATOM 305 O PRO A 19 10.583 2.339 -4.594 1.00 6.37 O ATOM 306 CB PRO A 19 12.753 0.059 -4.170 1.00 7.61 C ATOM 307 CG PRO A 19 13.574 -0.667 -5.238 1.00 8.16 C ATOM 308 CD PRO A 19 12.542 -1.788 -5.601 1.00 7.49 C ATOM 0 HA PRO A 19 10.577 -0.010 -3.801 1.00 7.07 H new ATOM 0 HB2 PRO A 19 13.109 1.082 -4.046 1.00 7.61 H new ATOM 0 HB3 PRO A 19 12.862 -0.436 -3.205 1.00 7.61 H new ATOM 0 HG2 PRO A 19 13.822 -0.030 -6.087 1.00 8.16 H new ATOM 0 HG3 PRO A 19 14.513 -1.065 -4.852 1.00 8.16 H new ATOM 0 HD2 PRO A 19 12.693 -2.154 -6.617 1.00 7.49 H new ATOM 0 HD3 PRO A 19 12.636 -2.646 -4.936 1.00 7.49 H new ATOM 316 N SER A 20 11.148 1.372 -6.605 1.00 6.80 N ATOM 317 CA SER A 20 10.899 2.475 -7.458 1.00 6.28 C ATOM 318 C SER A 20 9.488 2.466 -7.925 1.00 8.45 C ATOM 319 O SER A 20 9.058 3.479 -8.509 1.00 7.26 O ATOM 320 CB SER A 20 11.807 2.370 -8.715 1.00 8.57 C ATOM 321 OG SER A 20 13.167 1.998 -8.539 1.00 11.13 O ATOM 0 H SER A 20 11.500 0.558 -7.109 1.00 6.80 H new ATOM 0 HA SER A 20 11.102 3.389 -6.900 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.351 1.649 -9.394 1.00 8.57 H new ATOM 0 HB3 SER A 20 11.790 3.337 -9.218 1.00 8.57 H new ATOM 0 HG SER A 20 13.614 1.971 -9.411 1.00 11.13 H new ATOM 327 N ASP A 21 8.693 1.394 -7.515 1.00 7.50 N ATOM 328 CA ASP A 21 7.274 1.540 -7.659 1.00 7.70 C ATOM 329 C ASP A 21 6.646 2.604 -6.808 1.00 7.08 C ATOM 330 O ASP A 21 6.954 2.785 -5.631 1.00 8.11 O ATOM 331 CB ASP A 21 6.467 0.197 -7.570 1.00 11.00 C ATOM 332 CG ASP A 21 6.629 -0.749 -8.745 1.00 15.32 C ATOM 333 OD1 ASP A 21 6.300 -0.249 -9.823 1.00 18.03 O ATOM 334 OD2 ASP A 21 6.893 -1.946 -8.570 1.00 14.36 O ATOM 0 H ASP A 21 9.024 0.513 -7.121 1.00 7.50 H new ATOM 0 HA ASP A 21 7.193 1.893 -8.687 1.00 7.70 H new ATOM 0 HB2 ASP A 21 6.768 -0.326 -6.662 1.00 11.00 H new ATOM 0 HB3 ASP A 21 5.409 0.437 -7.464 1.00 11.00 H new ATOM 339 N THR A 22 5.770 3.447 -7.327 1.00 5.37 N ATOM 340 CA THR A 22 4.972 4.356 -6.475 1.00 6.01 C ATOM 341 C THR A 22 3.875 3.637 -5.788 1.00 8.01 C ATOM 342 O THR A 22 3.472 2.543 -6.107 1.00 8.11 O ATOM 343 CB THR A 22 4.347 5.514 -7.251 1.00 8.92 C ATOM 344 OG1 THR A 22 3.515 5.004 -8.220 1.00 10.22 O ATOM 345 CG2 THR A 22 5.436 6.419 -7.889 1.00 9.65 C ATOM 0 H THR A 22 5.583 3.532 -8.326 1.00 5.37 H new ATOM 0 HA THR A 22 5.684 4.755 -5.752 1.00 6.01 H new ATOM 0 HB THR A 22 3.774 6.134 -6.562 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.108 5.740 -8.722 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.959 7.233 -8.434 1.00 9.65 H new ATOM 0 HG22 THR A 22 6.072 6.831 -7.105 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.043 5.829 -8.576 1.00 9.65 H new ATOM 353 N ILE A 23 3.472 4.271 -4.687 1.00 8.32 N ATOM 354 CA ILE A 23 2.450 3.906 -3.739 1.00 9.92 C ATOM 355 C ILE A 23 1.164 3.696 -4.499 1.00 10.01 C ATOM 356 O ILE A 23 0.409 2.796 -4.330 1.00 8.71 O ATOM 357 CB ILE A 23 2.293 4.909 -2.648 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.481 5.037 -1.670 1.00 11.38 C ATOM 359 CG2 ILE A 23 1.008 4.681 -1.894 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.725 3.675 -0.784 1.00 12.30 C ATOM 0 H ILE A 23 3.912 5.151 -4.419 1.00 8.32 H new ATOM 0 HA ILE A 23 2.741 2.984 -3.236 1.00 9.92 H new ATOM 0 HB ILE A 23 2.264 5.867 -3.167 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.386 5.266 -2.233 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.303 5.876 -0.997 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.914 5.424 -1.102 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.164 4.770 -2.578 1.00 10.90 H new ATOM 0 HG23 ILE A 23 1.016 3.683 -1.456 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.572 3.823 -0.115 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.833 3.458 -0.197 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.932 2.839 -1.452 1.00 12.30 H new ATOM 372 N GLU A 24 0.907 4.587 -5.581 1.00 9.54 N ATOM 373 CA GLU A 24 -0.216 4.444 -6.509 1.00 11.81 C ATOM 374 C GLU A 24 -0.132 3.140 -7.311 1.00 11.14 C ATOM 375 O GLU A 24 -1.123 2.493 -7.570 1.00 10.62 O ATOM 376 CB GLU A 24 -0.123 5.668 -7.426 1.00 19.24 C ATOM 377 CG GLU A 24 -1.358 5.779 -8.387 1.00 27.76 C ATOM 378 CD GLU A 24 -1.272 7.013 -9.253 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.188 7.274 -9.798 1.00 34.80 O ATOM 380 OE2 GLU A 24 -2.336 7.651 -9.456 1.00 36.51 O ATOM 0 H GLU A 24 1.497 5.394 -5.783 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.169 4.394 -5.982 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.054 6.571 -6.819 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.791 5.610 -8.016 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.411 4.892 -9.019 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.276 5.807 -7.800 1.00 27.76 H new ATOM 387 N ASN A 25 1.087 2.658 -7.680 1.00 9.43 N ATOM 388 CA ASN A 25 1.439 1.331 -8.257 1.00 10.96 C ATOM 389 C ASN A 25 1.312 0.215 -7.273 1.00 9.68 C ATOM 390 O ASN A 25 0.904 -0.918 -7.564 1.00 9.33 O ATOM 391 CB ASN A 25 2.725 1.310 -9.048 1.00 16.78 C ATOM 392 CG ASN A 25 2.539 1.993 -10.397 1.00 22.31 C ATOM 393 OD1 ASN A 25 2.050 1.345 -11.306 1.00 25.66 O ATOM 394 ND2 ASN A 25 2.927 3.259 -10.491 1.00 24.70 N ATOM 0 H ASN A 25 1.919 3.238 -7.572 1.00 9.43 H new ATOM 0 HA ASN A 25 0.674 1.144 -9.011 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.512 1.813 -8.486 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.049 0.280 -9.198 1.00 16.78 H new ATOM 0 HD21 ASN A 25 2.824 3.760 -11.374 1.00 24.70 H new ATOM 0 HD22 ASN A 25 3.328 3.731 -9.681 1.00 24.70 H new ATOM 401 N VAL A 26 1.628 0.445 -5.939 1.00 6.52 N ATOM 402 CA VAL A 26 1.267 -0.488 -4.882 1.00 5.53 C ATOM 403 C VAL A 26 -0.244 -0.758 -4.776 1.00 4.42 C ATOM 404 O VAL A 26 -0.673 -1.918 -4.679 1.00 3.40 O ATOM 405 CB VAL A 26 1.801 -0.118 -3.534 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.535 -1.145 -2.388 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.313 0.035 -3.706 1.00 8.12 C ATOM 0 H VAL A 26 2.128 1.272 -5.612 1.00 6.52 H new ATOM 0 HA VAL A 26 1.755 -1.410 -5.197 1.00 5.53 H new ATOM 0 HB VAL A 26 1.282 0.787 -3.220 1.00 3.86 H new ATOM 0 HG11 VAL A 26 1.966 -0.773 -1.459 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.461 -1.279 -2.262 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.992 -2.101 -2.643 1.00 7.25 H new ATOM 0 HG21 VAL A 26 3.762 0.306 -2.751 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.737 -0.908 -4.052 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.519 0.816 -4.438 1.00 8.12 H new ATOM 417 N LYS A 27 -1.089 0.300 -4.843 1.00 2.64 N ATOM 418 CA LYS A 27 -2.503 0.202 -4.984 1.00 4.14 C ATOM 419 C LYS A 27 -2.980 -0.615 -6.229 1.00 5.58 C ATOM 420 O LYS A 27 -3.910 -1.392 -6.120 1.00 4.11 O ATOM 421 CB LYS A 27 -3.194 1.547 -4.851 1.00 3.97 C ATOM 422 CG LYS A 27 -2.885 2.412 -3.593 1.00 7.45 C ATOM 423 CD LYS A 27 -3.483 3.802 -3.646 1.00 9.02 C ATOM 424 CE LYS A 27 -3.631 4.339 -2.211 1.00 12.90 C ATOM 425 NZ LYS A 27 -4.459 5.541 -2.405 1.00 15.47 N ATOM 0 H LYS A 27 -0.760 1.264 -4.796 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.827 -0.400 -4.135 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.943 2.139 -5.732 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -4.270 1.373 -4.879 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.261 1.898 -2.709 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.804 2.496 -3.477 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.845 4.464 -4.232 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.454 3.775 -4.140 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -4.114 3.615 -1.555 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -2.665 4.579 -1.766 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -4.629 5.998 -1.486 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.965 6.205 -3.035 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -5.369 5.271 -2.831 1.00 15.47 H new ATOM 439 N ALA A 28 -2.342 -0.442 -7.450 1.00 6.61 N ATOM 440 CA ALA A 28 -2.602 -1.254 -8.677 1.00 7.74 C ATOM 441 C ALA A 28 -2.303 -2.789 -8.513 1.00 9.17 C ATOM 442 O ALA A 28 -2.978 -3.643 -9.069 1.00 11.45 O ATOM 443 CB ALA A 28 -1.728 -0.679 -9.867 1.00 7.68 C ATOM 0 H ALA A 28 -1.630 0.274 -7.594 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.670 -1.173 -8.880 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -1.910 -1.265 -10.768 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.000 0.361 -10.049 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -0.672 -0.737 -9.604 1.00 7.68 H new ATOM 449 N LYS A 29 -1.221 -3.143 -7.777 1.00 8.96 N ATOM 450 CA LYS A 29 -0.930 -4.535 -7.479 1.00 7.90 C ATOM 451 C LYS A 29 -1.938 -5.158 -6.413 1.00 6.92 C ATOM 452 O LYS A 29 -2.371 -6.313 -6.529 1.00 6.87 O ATOM 453 CB LYS A 29 0.508 -4.655 -6.885 1.00 10.28 C ATOM 454 CG LYS A 29 1.161 -6.016 -6.926 1.00 14.94 C ATOM 455 CD LYS A 29 1.157 -6.643 -8.374 1.00 19.69 C ATOM 456 CE LYS A 29 2.015 -5.795 -9.327 1.00 22.63 C ATOM 457 NZ LYS A 29 2.041 -6.202 -10.767 1.00 24.98 N ATOM 0 H LYS A 29 -0.551 -2.478 -7.390 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.029 -5.080 -8.418 1.00 7.90 H new ATOM 0 HB2 LYS A 29 1.153 -3.955 -7.417 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.472 -4.329 -5.846 1.00 10.28 H new ATOM 0 HG2 LYS A 29 2.189 -5.934 -6.572 1.00 14.94 H new ATOM 0 HG3 LYS A 29 0.641 -6.686 -6.242 1.00 14.94 H new ATOM 0 HD2 LYS A 29 1.542 -7.662 -8.337 1.00 19.69 H new ATOM 0 HD3 LYS A 29 0.135 -6.702 -8.749 1.00 19.69 H new ATOM 0 HE2 LYS A 29 1.663 -4.765 -9.273 1.00 22.63 H new ATOM 0 HE3 LYS A 29 3.040 -5.801 -8.955 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 2.653 -5.552 -11.300 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 2.411 -7.171 -10.847 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 1.077 -6.166 -11.155 1.00 24.98 H new ATOM 471 N ILE A 30 -2.322 -4.404 -5.369 1.00 4.57 N ATOM 472 CA ILE A 30 -3.487 -4.786 -4.600 1.00 5.58 C ATOM 473 C ILE A 30 -4.738 -4.810 -5.371 1.00 7.26 C ATOM 474 O ILE A 30 -5.466 -5.768 -5.274 1.00 9.46 O ATOM 475 CB ILE A 30 -3.685 -3.845 -3.436 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.440 -4.010 -2.549 1.00 2.94 C ATOM 477 CG2 ILE A 30 -5.011 -4.205 -2.704 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.480 -3.279 -1.209 1.00 2.00 C ATOM 0 H ILE A 30 -1.851 -3.555 -5.056 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.280 -5.803 -4.267 1.00 5.58 H new ATOM 0 HB ILE A 30 -3.782 -2.801 -3.736 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -2.291 -5.073 -2.358 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -1.571 -3.661 -3.106 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -5.158 -3.528 -1.863 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.847 -4.109 -3.397 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.958 -5.231 -2.339 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.553 -3.464 -0.666 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.592 -2.209 -1.382 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -3.323 -3.642 -0.622 1.00 2.00 H new ATOM 490 N GLN A 31 -5.070 -3.799 -6.131 1.00 7.06 N ATOM 491 CA GLN A 31 -6.198 -3.859 -7.019 1.00 8.67 C ATOM 492 C GLN A 31 -6.309 -5.144 -7.885 1.00 10.90 C ATOM 493 O GLN A 31 -7.390 -5.715 -8.131 1.00 9.63 O ATOM 494 CB GLN A 31 -6.205 -2.612 -7.969 1.00 9.12 C ATOM 495 CG GLN A 31 -7.492 -2.447 -8.792 1.00 10.76 C ATOM 496 CD GLN A 31 -7.299 -1.190 -9.675 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.143 -0.780 -9.979 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.410 -0.552 -10.055 1.00 14.76 N ATOM 0 H GLN A 31 -4.566 -2.913 -6.151 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.062 -3.871 -6.355 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.054 -1.714 -7.370 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.359 -2.686 -8.652 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.673 -3.328 -9.408 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.357 -2.332 -8.139 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.324 -0.917 -9.788 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.344 0.300 -10.612 1.00 14.76 H new ATOM 507 N ASP A 32 -5.177 -5.545 -8.432 1.00 10.93 N ATOM 508 CA ASP A 32 -5.131 -6.728 -9.273 1.00 14.01 C ATOM 509 C ASP A 32 -5.608 -7.988 -8.552 1.00 14.04 C ATOM 510 O ASP A 32 -6.436 -8.737 -9.029 1.00 13.39 O ATOM 511 CB ASP A 32 -3.642 -6.908 -9.747 1.00 18.01 C ATOM 512 CG ASP A 32 -3.386 -8.150 -10.578 1.00 24.33 C ATOM 513 OD1 ASP A 32 -3.834 -8.224 -11.748 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.711 -9.060 -10.040 1.00 26.29 O ATOM 0 H ASP A 32 -4.281 -5.073 -8.311 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.808 -6.588 -10.115 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.352 -6.033 -10.328 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -2.997 -6.936 -8.869 1.00 18.01 H new ATOM 519 N LYS A 33 -5.166 -8.151 -7.327 1.00 14.22 N ATOM 520 CA LYS A 33 -5.526 -9.241 -6.485 1.00 14.00 C ATOM 521 C LYS A 33 -6.869 -9.110 -5.723 1.00 12.37 C ATOM 522 O LYS A 33 -7.646 -10.054 -5.802 1.00 12.17 O ATOM 523 CB LYS A 33 -4.425 -9.437 -5.411 1.00 18.62 C ATOM 524 CG LYS A 33 -3.061 -9.649 -6.053 1.00 24.00 C ATOM 525 CD LYS A 33 -1.920 -9.826 -5.008 1.00 27.61 C ATOM 526 CE LYS A 33 -0.432 -9.623 -5.462 1.00 27.64 C ATOM 527 NZ LYS A 33 0.045 -10.743 -6.267 1.00 30.06 N ATOM 0 H LYS A 33 -4.522 -7.497 -6.883 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.638 -10.080 -7.172 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.391 -8.565 -4.758 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -4.672 -10.294 -4.785 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.100 -10.530 -6.694 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.831 -8.798 -6.694 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -2.112 -9.131 -4.191 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -2.004 -10.832 -4.597 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.350 -8.701 -6.037 1.00 27.64 H new ATOM 0 HE3 LYS A 33 0.204 -9.509 -4.584 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 1.032 -10.573 -6.548 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -0.010 -11.619 -5.710 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -0.546 -10.836 -7.117 1.00 30.06 H new ATOM 541 N GLU A 34 -7.107 -7.997 -5.057 1.00 10.11 N ATOM 542 CA GLU A 34 -8.198 -7.942 -4.165 1.00 10.07 C ATOM 543 C GLU A 34 -9.343 -7.086 -4.728 1.00 9.32 C ATOM 544 O GLU A 34 -10.446 -7.093 -4.193 1.00 11.61 O ATOM 545 CB GLU A 34 -7.771 -7.288 -2.802 1.00 14.77 C ATOM 546 CG GLU A 34 -6.624 -7.994 -2.061 1.00 18.75 C ATOM 547 CD GLU A 34 -6.800 -9.524 -1.943 1.00 22.28 C ATOM 548 OE1 GLU A 34 -7.935 -10.042 -1.923 1.00 25.19 O ATOM 549 OE2 GLU A 34 -5.769 -10.215 -2.033 1.00 21.95 O ATOM 0 H GLU A 34 -6.556 -7.142 -5.129 1.00 10.11 H new ATOM 0 HA GLU A 34 -8.528 -8.971 -4.021 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.478 -6.255 -2.990 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -8.640 -7.257 -2.145 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -5.688 -7.785 -2.579 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -6.536 -7.570 -1.060 1.00 18.75 H new ATOM 556 N GLY A 35 -9.146 -6.401 -5.915 1.00 7.22 N ATOM 557 CA GLY A 35 -10.282 -5.730 -6.563 1.00 6.29 C ATOM 558 C GLY A 35 -10.565 -4.348 -6.061 1.00 6.93 C ATOM 559 O GLY A 35 -11.365 -3.713 -6.728 1.00 7.41 O ATOM 0 H GLY A 35 -8.253 -6.315 -6.400 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.093 -5.680 -7.635 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.174 -6.341 -6.425 1.00 6.29 H new ATOM 563 N ILE A 36 -9.957 -3.874 -4.917 1.00 5.86 N ATOM 564 CA ILE A 36 -10.212 -2.592 -4.305 1.00 6.07 C ATOM 565 C ILE A 36 -9.713 -1.400 -5.120 1.00 6.36 C ATOM 566 O ILE A 36 -8.541 -1.299 -5.382 1.00 6.18 O ATOM 567 CB ILE A 36 -9.660 -2.569 -2.878 1.00 7.47 C ATOM 568 CG1 ILE A 36 -9.761 -3.950 -2.178 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.232 -1.427 -2.036 1.00 7.36 C ATOM 570 CD1 ILE A 36 -8.798 -4.112 -0.952 1.00 9.49 C ATOM 0 H ILE A 36 -9.261 -4.420 -4.409 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.295 -2.475 -4.274 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.595 -2.358 -2.970 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -10.787 -4.103 -1.844 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -9.542 -4.732 -2.905 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.803 -1.463 -1.035 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.986 -0.473 -2.502 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.315 -1.530 -1.971 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -8.927 -5.103 -0.516 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -7.766 -3.992 -1.282 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.030 -3.354 -0.204 1.00 9.49 H new ATOM 582 N PRO A 37 -10.503 -0.411 -5.582 1.00 8.65 N ATOM 583 CA PRO A 37 -10.036 0.876 -6.090 1.00 9.18 C ATOM 584 C PRO A 37 -8.899 1.610 -5.339 1.00 9.85 C ATOM 585 O PRO A 37 -9.133 1.996 -4.163 1.00 8.51 O ATOM 586 CB PRO A 37 -11.290 1.742 -6.071 1.00 11.42 C ATOM 587 CG PRO A 37 -12.498 0.769 -6.098 1.00 9.27 C ATOM 588 CD PRO A 37 -11.998 -0.449 -5.349 1.00 8.33 C ATOM 0 HA PRO A 37 -9.569 0.692 -7.058 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -11.316 2.368 -5.179 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -11.312 2.412 -6.931 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.373 1.204 -5.615 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.788 0.520 -7.119 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -12.241 -0.397 -4.288 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.442 -1.368 -5.733 1.00 8.33 H new ATOM 596 N PRO A 38 -7.749 2.004 -5.964 1.00 8.71 N ATOM 597 CA PRO A 38 -6.824 3.009 -5.514 1.00 9.08 C ATOM 598 C PRO A 38 -7.348 4.197 -4.775 1.00 9.28 C ATOM 599 O PRO A 38 -6.602 4.590 -3.877 1.00 6.50 O ATOM 600 CB PRO A 38 -6.004 3.374 -6.751 1.00 10.31 C ATOM 601 CG PRO A 38 -6.012 2.148 -7.627 1.00 10.81 C ATOM 602 CD PRO A 38 -7.391 1.520 -7.298 1.00 12.00 C ATOM 0 HA PRO A 38 -6.235 2.577 -4.705 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -6.439 4.228 -7.270 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.986 3.652 -6.477 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.922 2.402 -8.683 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -5.190 1.473 -7.390 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -8.139 1.815 -8.034 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.338 0.431 -7.317 1.00 12.00 H new ATOM 610 N ASP A 39 -8.535 4.781 -5.159 1.00 11.20 N ATOM 611 CA ASP A 39 -9.087 5.979 -4.520 1.00 14.96 C ATOM 612 C ASP A 39 -9.756 5.640 -3.169 1.00 13.99 C ATOM 613 O ASP A 39 -9.927 6.484 -2.297 1.00 13.75 O ATOM 614 CB ASP A 39 -10.057 6.651 -5.581 1.00 24.16 C ATOM 615 CG ASP A 39 -10.220 8.155 -5.268 1.00 31.06 C ATOM 616 OD1 ASP A 39 -9.243 8.935 -5.533 1.00 34.22 O ATOM 617 OD2 ASP A 39 -11.344 8.543 -4.830 1.00 35.55 O ATOM 0 H ASP A 39 -9.114 4.419 -5.917 1.00 11.20 H new ATOM 0 HA ASP A 39 -8.309 6.694 -4.252 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.656 6.522 -6.586 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -11.029 6.159 -5.560 1.00 24.16 H new ATOM 622 N GLN A 40 -10.211 4.348 -3.027 1.00 11.60 N ATOM 623 CA GLN A 40 -10.834 3.847 -1.862 1.00 10.76 C ATOM 624 C GLN A 40 -9.779 3.321 -0.881 1.00 8.01 C ATOM 625 O GLN A 40 -9.938 3.254 0.322 1.00 8.96 O ATOM 626 CB GLN A 40 -11.804 2.651 -2.142 1.00 11.14 C ATOM 627 CG GLN A 40 -12.784 2.328 -0.930 1.00 14.85 C ATOM 628 CD GLN A 40 -13.560 1.035 -1.050 1.00 16.11 C ATOM 629 OE1 GLN A 40 -13.628 0.258 -0.077 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.375 0.855 -2.158 1.00 18.16 N ATOM 0 H GLN A 40 -10.127 3.652 -3.768 1.00 11.60 H new ATOM 0 HA GLN A 40 -11.401 4.685 -1.457 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -12.398 2.875 -3.028 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -11.215 1.762 -2.369 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -12.199 2.297 -0.011 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -13.493 3.150 -0.829 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.311 1.497 -2.948 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.039 0.081 -2.183 1.00 18.16 H new ATOM 639 N GLN A 41 -8.602 3.001 -1.422 1.00 6.52 N ATOM 640 CA GLN A 41 -7.537 2.435 -0.615 1.00 3.87 C ATOM 641 C GLN A 41 -6.804 3.484 0.140 1.00 4.79 C ATOM 642 O GLN A 41 -6.605 4.538 -0.410 1.00 6.34 O ATOM 643 CB GLN A 41 -6.457 1.621 -1.487 1.00 4.20 C ATOM 644 CG GLN A 41 -7.035 0.378 -2.051 1.00 3.20 C ATOM 645 CD GLN A 41 -5.930 -0.314 -2.805 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.817 -0.421 -2.289 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.241 -0.869 -4.006 1.00 7.13 N ATOM 0 H GLN A 41 -8.370 3.125 -2.407 1.00 6.52 H new ATOM 0 HA GLN A 41 -8.037 1.750 0.070 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -6.092 2.253 -2.297 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.598 1.373 -0.864 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.422 -0.262 -1.258 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.870 0.606 -2.713 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -7.177 -0.754 -4.394 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.538 -1.401 -4.519 1.00 7.13 H new ATOM 656 N ARG A 42 -6.330 3.116 1.331 1.00 5.73 N ATOM 657 CA ARG A 42 -5.589 3.937 2.207 1.00 6.97 C ATOM 658 C ARG A 42 -4.481 3.128 2.721 1.00 7.15 C ATOM 659 O ARG A 42 -4.532 1.939 3.020 1.00 7.33 O ATOM 660 CB ARG A 42 -6.426 4.590 3.315 1.00 13.23 C ATOM 661 CG ARG A 42 -7.314 5.695 2.639 1.00 21.27 C ATOM 662 CD ARG A 42 -8.077 6.554 3.693 1.00 26.14 C ATOM 663 NE ARG A 42 -8.765 7.655 3.032 1.00 32.26 N ATOM 664 CZ ARG A 42 -9.609 8.483 3.592 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.995 8.392 4.865 1.00 35.30 N ATOM 666 NH2 ARG A 42 -9.999 9.565 2.943 1.00 36.39 N ATOM 0 H ARG A 42 -6.477 2.178 1.704 1.00 5.73 H new ATOM 0 HA ARG A 42 -5.207 4.798 1.658 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.049 3.848 3.814 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -5.781 5.028 4.077 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -6.685 6.343 2.029 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -8.031 5.223 1.967 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -8.796 5.934 4.229 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -7.378 6.943 4.433 1.00 26.14 H new ATOM 0 HE ARG A 42 -8.571 7.793 2.040 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.628 7.647 5.457 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -10.657 9.068 5.247 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -9.642 9.754 2.006 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -10.657 10.211 3.378 1.00 36.39 H new ATOM 680 N LEU A 43 -3.253 3.706 2.767 1.00 4.65 N ATOM 681 CA LEU A 43 -2.066 2.977 3.010 1.00 3.51 C ATOM 682 C LEU A 43 -1.284 3.640 4.189 1.00 5.56 C ATOM 683 O LEU A 43 -0.951 4.836 4.176 1.00 4.19 O ATOM 684 CB LEU A 43 -1.130 2.812 1.782 1.00 3.74 C ATOM 685 CG LEU A 43 -1.791 2.022 0.622 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.941 2.046 -0.605 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.957 0.552 1.116 1.00 6.41 C ATOM 0 H LEU A 43 -3.100 4.705 2.630 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.386 1.966 3.262 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.834 3.797 1.422 1.00 3.74 H new ATOM 0 HB3 LEU A 43 -0.219 2.299 2.092 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.749 2.472 0.361 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -1.432 1.484 -1.399 1.00 9.55 H new ATOM 0 HD12 LEU A 43 -0.796 3.077 -0.927 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.027 1.595 -0.386 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -2.420 -0.046 0.331 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.979 0.137 1.359 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.588 0.536 2.004 1.00 6.41 H new ATOM 699 N ILE A 44 -1.003 2.859 5.261 1.00 4.58 N ATOM 700 CA ILE A 44 -0.212 3.311 6.382 1.00 5.55 C ATOM 701 C ILE A 44 1.003 2.392 6.510 1.00 5.46 C ATOM 702 O ILE A 44 0.888 1.187 6.358 1.00 6.04 O ATOM 703 CB ILE A 44 -1.030 3.376 7.693 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.166 4.429 7.616 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.150 3.731 8.974 1.00 7.39 C ATOM 706 CD1 ILE A 44 -3.168 4.294 8.854 1.00 13.90 C ATOM 0 H ILE A 44 -1.330 1.897 5.352 1.00 4.58 H new ATOM 0 HA ILE A 44 0.118 4.334 6.200 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.437 2.371 7.803 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -1.736 5.430 7.601 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -2.717 4.305 6.684 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.788 3.760 9.857 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.621 2.972 9.108 1.00 7.39 H new ATOM 0 HG23 ILE A 44 0.320 4.704 8.834 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.953 5.046 8.771 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -3.616 3.300 8.853 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.620 4.444 9.784 1.00 13.90 H new ATOM 718 N PHE A 45 2.083 3.007 6.919 1.00 6.75 N ATOM 719 CA PHE A 45 3.297 2.346 7.181 1.00 4.70 C ATOM 720 C PHE A 45 3.798 2.942 8.390 1.00 6.34 C ATOM 721 O PHE A 45 3.903 4.180 8.431 1.00 5.45 O ATOM 722 CB PHE A 45 4.359 2.595 5.991 1.00 5.51 C ATOM 723 CG PHE A 45 5.761 1.953 6.310 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.852 0.555 6.335 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.885 2.670 6.656 1.00 5.87 C ATOM 726 CE1 PHE A 45 7.058 -0.062 6.691 1.00 6.68 C ATOM 727 CE2 PHE A 45 8.112 2.069 6.951 1.00 6.64 C ATOM 728 CZ PHE A 45 8.227 0.675 6.997 1.00 6.84 C ATOM 0 H PHE A 45 2.124 4.014 7.078 1.00 6.75 H new ATOM 0 HA PHE A 45 3.148 1.270 7.267 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.970 2.175 5.064 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.479 3.666 5.830 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.992 -0.047 6.080 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.815 3.747 6.701 1.00 5.87 H new ATOM 0 HE1 PHE A 45 7.097 -1.140 6.734 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.978 2.685 7.145 1.00 6.64 H new ATOM 0 HZ PHE A 45 9.157 0.188 7.252 1.00 6.84 H new ATOM 738 N ALA A 46 4.126 2.169 9.413 1.00 6.53 N ATOM 739 CA ALA A 46 4.670 2.590 10.705 1.00 7.15 C ATOM 740 C ALA A 46 3.978 3.856 11.329 1.00 9.00 C ATOM 741 O ALA A 46 4.626 4.805 11.800 1.00 11.15 O ATOM 742 CB ALA A 46 6.190 2.588 10.480 1.00 8.99 C ATOM 0 H ALA A 46 4.013 1.157 9.364 1.00 6.53 H new ATOM 0 HA ALA A 46 4.439 1.916 11.530 1.00 7.15 H new ATOM 0 HB1 ALA A 46 6.694 2.892 11.397 1.00 8.99 H new ATOM 0 HB2 ALA A 46 6.515 1.585 10.202 1.00 8.99 H new ATOM 0 HB3 ALA A 46 6.440 3.285 9.680 1.00 8.99 H new ATOM 748 N GLY A 47 2.675 3.894 11.305 1.00 9.35 N ATOM 749 CA GLY A 47 1.957 5.052 11.957 1.00 11.68 C ATOM 750 C GLY A 47 1.992 6.295 11.079 1.00 11.14 C ATOM 751 O GLY A 47 1.492 7.303 11.505 1.00 13.93 O ATOM 0 H GLY A 47 2.075 3.192 10.873 1.00 9.35 H new ATOM 0 HA2 GLY A 47 0.922 4.774 12.156 1.00 11.68 H new ATOM 0 HA3 GLY A 47 2.418 5.272 12.920 1.00 11.68 H new ATOM 755 N LYS A 48 2.545 6.286 9.856 1.00 10.47 N ATOM 756 CA LYS A 48 2.575 7.320 8.867 1.00 8.82 C ATOM 757 C LYS A 48 1.736 6.956 7.719 1.00 7.68 C ATOM 758 O LYS A 48 1.652 5.820 7.331 1.00 6.47 O ATOM 759 CB LYS A 48 4.044 7.498 8.399 1.00 9.74 C ATOM 760 CG LYS A 48 4.988 8.008 9.518 1.00 14.14 C ATOM 761 CD LYS A 48 6.366 8.442 9.034 1.00 16.32 C ATOM 762 CE LYS A 48 7.212 7.275 8.496 1.00 20.04 C ATOM 763 NZ LYS A 48 8.447 7.872 7.925 1.00 23.92 N ATOM 0 H LYS A 48 3.029 5.453 9.522 1.00 10.47 H new ATOM 0 HA LYS A 48 2.191 8.247 9.292 1.00 8.82 H new ATOM 0 HB2 LYS A 48 4.417 6.544 8.026 1.00 9.74 H new ATOM 0 HB3 LYS A 48 4.070 8.199 7.565 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.512 8.850 10.022 1.00 14.14 H new ATOM 0 HG3 LYS A 48 5.110 7.219 10.261 1.00 14.14 H new ATOM 0 HD2 LYS A 48 6.250 9.190 8.250 1.00 16.32 H new ATOM 0 HD3 LYS A 48 6.899 8.921 9.856 1.00 16.32 H new ATOM 0 HE2 LYS A 48 7.454 6.573 9.294 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.664 6.718 7.736 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 9.054 7.117 7.546 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 8.193 8.529 7.160 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 8.959 8.388 8.669 1.00 23.92 H new ATOM 777 N GLN A 49 1.044 7.976 7.160 1.00 8.89 N ATOM 778 CA GLN A 49 0.064 7.801 6.054 1.00 7.18 C ATOM 779 C GLN A 49 0.769 7.966 4.737 1.00 8.23 C ATOM 780 O GLN A 49 1.601 8.848 4.626 1.00 9.70 O ATOM 781 CB GLN A 49 -1.190 8.767 6.086 1.00 11.67 C ATOM 782 CG GLN A 49 -1.875 8.776 7.419 1.00 15.82 C ATOM 783 CD GLN A 49 -3.150 9.605 7.506 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.175 9.183 7.993 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.034 10.946 7.249 1.00 20.67 N ATOM 0 H GLN A 49 1.147 8.945 7.461 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.338 6.797 6.189 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -0.871 9.779 5.839 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.900 8.460 5.318 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -2.114 7.748 7.690 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -1.172 9.147 8.165 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -2.176 11.314 6.839 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -3.806 11.576 7.468 1.00 20.67 H new ATOM 794 N LEU A 50 0.517 7.141 3.739 1.00 6.51 N ATOM 795 CA LEU A 50 1.212 7.102 2.468 1.00 7.41 C ATOM 796 C LEU A 50 0.559 7.867 1.346 1.00 8.27 C ATOM 797 O LEU A 50 -0.617 7.882 1.006 1.00 8.34 O ATOM 798 CB LEU A 50 1.493 5.615 2.080 1.00 7.13 C ATOM 799 CG LEU A 50 2.311 4.716 3.072 1.00 7.53 C ATOM 800 CD1 LEU A 50 2.561 3.337 2.541 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.622 5.313 3.308 1.00 9.11 C ATOM 0 H LEU A 50 -0.221 6.440 3.798 1.00 6.51 H new ATOM 0 HA LEU A 50 2.151 7.636 2.616 1.00 7.41 H new ATOM 0 HB2 LEU A 50 0.531 5.130 1.912 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.020 5.617 1.126 1.00 7.13 H new ATOM 0 HG LEU A 50 1.712 4.648 3.980 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.131 2.763 3.272 1.00 8.14 H new ATOM 0 HD12 LEU A 50 1.609 2.841 2.353 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.126 3.402 1.611 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.188 4.687 3.997 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.161 5.393 2.364 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.497 6.306 3.739 1.00 9.11 H new ATOM 813 N GLU A 51 1.369 8.581 0.589 1.00 9.43 N ATOM 814 CA GLU A 51 1.014 9.428 -0.565 1.00 11.90 C ATOM 815 C GLU A 51 1.045 8.624 -1.822 1.00 11.49 C ATOM 816 O GLU A 51 2.017 7.924 -2.120 1.00 9.88 O ATOM 817 CB GLU A 51 2.000 10.575 -0.663 1.00 16.56 C ATOM 818 CG GLU A 51 1.900 11.566 0.635 1.00 26.06 C ATOM 819 CD GLU A 51 2.641 12.857 0.446 1.00 29.86 C ATOM 820 OE1 GLU A 51 2.902 13.241 -0.734 1.00 32.13 O ATOM 821 OE2 GLU A 51 2.914 13.556 1.414 1.00 33.44 O ATOM 0 H GLU A 51 2.373 8.594 0.767 1.00 9.43 H new ATOM 0 HA GLU A 51 0.007 9.821 -0.428 1.00 11.90 H new ATOM 0 HB2 GLU A 51 3.013 10.180 -0.743 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.808 11.145 -1.572 1.00 16.56 H new ATOM 0 HG2 GLU A 51 0.852 11.782 0.840 1.00 26.06 H new ATOM 0 HG3 GLU A 51 2.296 11.051 1.510 1.00 26.06 H new ATOM 828 N ASP A 52 0.078 8.903 -2.742 1.00 12.71 N ATOM 829 CA ASP A 52 0.024 8.238 -4.033 1.00 16.56 C ATOM 830 C ASP A 52 1.238 8.460 -4.938 1.00 15.83 C ATOM 831 O ASP A 52 1.888 7.474 -5.443 1.00 17.21 O ATOM 832 CB ASP A 52 -1.324 8.685 -4.725 1.00 21.05 C ATOM 833 CG ASP A 52 -2.533 8.371 -3.916 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.933 7.183 -3.885 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.168 9.357 -3.409 1.00 25.82 O ATOM 0 H ASP A 52 -0.664 9.587 -2.593 1.00 12.71 H new ATOM 0 HA ASP A 52 0.052 7.162 -3.862 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.290 9.758 -4.913 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.407 8.194 -5.695 1.00 21.05 H new ATOM 840 N GLY A 53 1.646 9.689 -5.132 1.00 15.00 N ATOM 841 CA GLY A 53 2.724 9.928 -6.110 1.00 11.77 C ATOM 842 C GLY A 53 4.086 9.797 -5.575 1.00 11.10 C ATOM 843 O GLY A 53 4.937 10.495 -6.102 1.00 11.25 O ATOM 0 H GLY A 53 1.281 10.516 -4.660 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.606 9.228 -6.937 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.606 10.931 -6.521 1.00 11.77 H new ATOM 847 N ARG A 54 4.281 9.011 -4.534 1.00 8.53 N ATOM 848 CA ARG A 54 5.591 8.878 -3.913 1.00 9.05 C ATOM 849 C ARG A 54 6.015 7.394 -4.134 1.00 8.96 C ATOM 850 O ARG A 54 5.150 6.460 -4.169 1.00 11.60 O ATOM 851 CB ARG A 54 5.613 9.160 -2.412 1.00 7.97 C ATOM 852 CG ARG A 54 5.764 10.706 -2.049 1.00 9.62 C ATOM 853 CD ARG A 54 5.889 11.079 -0.563 1.00 12.20 C ATOM 854 NE ARG A 54 5.786 12.549 -0.377 1.00 18.23 N ATOM 855 CZ ARG A 54 6.838 13.405 -0.431 1.00 22.08 C ATOM 856 NH1 ARG A 54 8.126 13.059 -0.593 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.589 14.697 -0.292 1.00 23.38 N ATOM 0 H ARG A 54 3.548 8.452 -4.097 1.00 8.53 H new ATOM 0 HA ARG A 54 6.258 9.613 -4.364 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.693 8.780 -1.967 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.437 8.608 -1.960 1.00 7.97 H new ATOM 0 HG2 ARG A 54 6.644 11.088 -2.567 1.00 9.62 H new ATOM 0 HG3 ARG A 54 4.901 11.233 -2.456 1.00 9.62 H new ATOM 0 HD2 ARG A 54 5.107 10.580 0.009 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.843 10.725 -0.174 1.00 12.20 H new ATOM 0 HE ARG A 54 4.862 12.942 -0.196 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.382 12.076 -0.688 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.848 13.779 -0.621 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.632 15.020 -0.150 1.00 23.38 H new ATOM 0 HH22 ARG A 54 7.354 15.371 -0.327 1.00 23.38 H new ATOM 871 N THR A 55 7.311 7.164 -4.221 1.00 9.05 N ATOM 872 CA THR A 55 7.894 5.862 -4.377 1.00 9.03 C ATOM 873 C THR A 55 7.955 5.193 -3.008 1.00 8.15 C ATOM 874 O THR A 55 8.103 5.838 -1.932 1.00 5.91 O ATOM 875 CB THR A 55 9.255 5.838 -5.011 1.00 11.15 C ATOM 876 OG1 THR A 55 10.184 6.629 -4.330 1.00 11.95 O ATOM 877 CG2 THR A 55 9.151 6.175 -6.523 1.00 11.71 C ATOM 0 H THR A 55 8.004 7.911 -4.183 1.00 9.05 H new ATOM 0 HA THR A 55 7.251 5.323 -5.073 1.00 9.03 H new ATOM 0 HB THR A 55 9.646 4.824 -4.929 1.00 11.15 H new ATOM 0 HG1 THR A 55 11.052 6.577 -4.782 1.00 11.95 H new ATOM 0 HG21 THR A 55 10.145 6.154 -6.970 1.00 11.71 H new ATOM 0 HG22 THR A 55 8.516 5.440 -7.017 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.719 7.168 -6.646 1.00 11.71 H new ATOM 885 N LEU A 56 8.020 3.890 -3.074 1.00 6.91 N ATOM 886 CA LEU A 56 8.396 2.984 -1.966 1.00 8.29 C ATOM 887 C LEU A 56 9.757 3.351 -1.268 1.00 8.05 C ATOM 888 O LEU A 56 9.861 3.476 -0.027 1.00 10.17 O ATOM 889 CB LEU A 56 8.347 1.475 -2.369 1.00 6.60 C ATOM 890 CG LEU A 56 6.844 0.837 -2.442 1.00 7.73 C ATOM 891 CD1 LEU A 56 6.939 -0.511 -3.076 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.281 0.736 -1.015 1.00 8.64 C ATOM 0 H LEU A 56 7.806 3.385 -3.934 1.00 6.91 H new ATOM 0 HA LEU A 56 7.622 3.144 -1.215 1.00 8.29 H new ATOM 0 HB2 LEU A 56 8.825 1.357 -3.341 1.00 6.60 H new ATOM 0 HB3 LEU A 56 8.936 0.902 -1.653 1.00 6.60 H new ATOM 0 HG LEU A 56 6.177 1.463 -3.035 1.00 7.73 H new ATOM 0 HD11 LEU A 56 5.946 -0.956 -3.135 1.00 9.85 H new ATOM 0 HD12 LEU A 56 7.353 -0.413 -4.080 1.00 9.85 H new ATOM 0 HD13 LEU A 56 7.588 -1.150 -2.477 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.278 0.312 -1.049 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.926 0.095 -0.414 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.240 1.730 -0.569 1.00 8.64 H new ATOM 904 N SER A 57 10.767 3.720 -2.081 1.00 8.92 N ATOM 905 CA SER A 57 12.081 4.150 -1.681 1.00 9.00 C ATOM 906 C SER A 57 12.105 5.447 -0.837 1.00 9.44 C ATOM 907 O SER A 57 12.949 5.590 0.018 1.00 10.91 O ATOM 908 CB SER A 57 12.875 4.437 -2.984 1.00 10.32 C ATOM 909 OG SER A 57 14.295 4.540 -2.634 1.00 13.59 O ATOM 0 H SER A 57 10.658 3.718 -3.095 1.00 8.92 H new ATOM 0 HA SER A 57 12.502 3.361 -1.058 1.00 9.00 H new ATOM 0 HB2 SER A 57 12.718 3.639 -3.710 1.00 10.32 H new ATOM 0 HB3 SER A 57 12.528 5.361 -3.446 1.00 10.32 H new ATOM 0 HG SER A 57 14.819 4.720 -3.442 1.00 13.59 H new ATOM 915 N ASP A 58 11.120 6.374 -0.967 1.00 9.11 N ATOM 916 CA ASP A 58 10.984 7.654 -0.239 1.00 7.91 C ATOM 917 C ASP A 58 10.437 7.544 1.218 1.00 9.12 C ATOM 918 O ASP A 58 10.437 8.498 2.003 1.00 8.61 O ATOM 919 CB ASP A 58 10.037 8.612 -0.977 1.00 8.41 C ATOM 920 CG ASP A 58 10.267 10.057 -0.580 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.253 10.697 -1.035 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.340 10.654 0.051 1.00 11.70 O ATOM 0 H ASP A 58 10.354 6.234 -1.626 1.00 9.11 H new ATOM 0 HA ASP A 58 12.010 8.020 -0.193 1.00 7.91 H new ATOM 0 HB2 ASP A 58 10.179 8.505 -2.052 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.004 8.337 -0.763 1.00 8.41 H new ATOM 927 N TYR A 59 9.870 6.382 1.498 1.00 7.97 N ATOM 928 CA TYR A 59 9.382 5.926 2.785 1.00 8.45 C ATOM 929 C TYR A 59 10.343 4.855 3.375 1.00 10.98 C ATOM 930 O TYR A 59 10.074 4.278 4.419 1.00 12.95 O ATOM 931 CB TYR A 59 7.962 5.261 2.665 1.00 7.94 C ATOM 932 CG TYR A 59 6.964 6.369 2.371 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.439 7.046 3.468 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.471 6.644 1.068 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.453 8.036 3.291 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.489 7.632 0.909 1.00 6.52 C ATOM 937 CZ TYR A 59 4.983 8.308 2.012 1.00 6.76 C ATOM 938 OH TYR A 59 3.997 9.260 1.775 1.00 7.63 O ATOM 0 H TYR A 59 9.729 5.679 0.772 1.00 7.97 H new ATOM 0 HA TYR A 59 9.325 6.804 3.429 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.953 4.516 1.870 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.701 4.744 3.589 1.00 7.94 H new ATOM 0 HD1 TYR A 59 6.790 6.811 4.462 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.846 6.101 0.213 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.066 8.578 4.141 1.00 5.39 H new ATOM 0 HE2 TYR A 59 5.123 7.869 -0.079 1.00 6.52 H new ATOM 0 HH TYR A 59 4.307 10.136 2.085 1.00 7.63 H new ATOM 948 N ASN A 60 11.412 4.514 2.682 1.00 12.38 N ATOM 949 CA ASN A 60 12.405 3.514 2.992 1.00 13.94 C ATOM 950 C ASN A 60 11.922 2.126 3.084 1.00 14.16 C ATOM 951 O ASN A 60 12.465 1.286 3.769 1.00 14.26 O ATOM 952 CB ASN A 60 13.340 3.939 4.138 1.00 19.23 C ATOM 953 CG ASN A 60 13.775 5.453 3.918 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.996 5.875 2.796 1.00 25.45 O ATOM 955 ND2 ASN A 60 13.893 6.265 4.959 1.00 24.09 N ATOM 0 H ASN A 60 11.624 4.980 1.800 1.00 12.38 H new ATOM 0 HA ASN A 60 13.023 3.474 2.095 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.834 3.828 5.097 1.00 19.23 H new ATOM 0 HB3 ASN A 60 14.219 3.295 4.165 1.00 19.23 H new ATOM 0 HD21 ASN A 60 14.167 7.237 4.819 1.00 24.09 H new ATOM 0 HD22 ASN A 60 13.709 5.918 5.900 1.00 24.09 H new ATOM 962 N ILE A 61 10.965 1.801 2.283 1.00 11.08 N ATOM 963 CA ILE A 61 10.265 0.560 2.374 1.00 11.78 C ATOM 964 C ILE A 61 11.063 -0.531 1.564 1.00 13.74 C ATOM 965 O ILE A 61 11.440 -0.319 0.421 1.00 14.60 O ATOM 966 CB ILE A 61 8.799 0.620 1.919 1.00 11.80 C ATOM 967 CG1 ILE A 61 7.968 1.476 2.882 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.020 -0.693 1.741 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.445 1.707 2.541 1.00 11.42 C ATOM 0 H ILE A 61 10.638 2.404 1.528 1.00 11.08 H new ATOM 0 HA ILE A 61 10.214 0.299 3.431 1.00 11.78 H new ATOM 0 HB ILE A 61 8.916 1.035 0.918 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.023 1.017 3.869 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.445 2.453 2.957 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.003 -0.472 1.417 1.00 13.29 H new ATOM 0 HG22 ILE A 61 8.514 -1.310 0.990 1.00 13.29 H new ATOM 0 HG23 ILE A 61 7.990 -1.230 2.689 1.00 13.29 H new ATOM 0 HD11 ILE A 61 5.990 2.330 3.311 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.360 2.204 1.575 1.00 11.42 H new ATOM 0 HD13 ILE A 61 5.931 0.746 2.501 1.00 11.42 H new ATOM 981 N GLN A 62 11.477 -1.596 2.198 1.00 13.97 N ATOM 982 CA GLN A 62 12.407 -2.595 1.648 1.00 15.52 C ATOM 983 C GLN A 62 11.775 -3.993 1.700 1.00 13.94 C ATOM 984 O GLN A 62 10.614 -4.100 2.144 1.00 12.15 O ATOM 985 CB GLN A 62 13.737 -2.415 2.394 1.00 19.53 C ATOM 986 CG GLN A 62 13.883 -3.042 3.794 1.00 26.38 C ATOM 987 CD GLN A 62 15.196 -2.579 4.447 1.00 30.61 C ATOM 988 OE1 GLN A 62 15.784 -1.586 4.003 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.652 -3.292 5.526 1.00 32.71 N ATOM 0 H GLN A 62 11.175 -1.816 3.147 1.00 13.97 H new ATOM 0 HA GLN A 62 12.618 -2.459 0.587 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.528 -2.821 1.764 1.00 19.53 H new ATOM 0 HB3 GLN A 62 13.922 -1.345 2.488 1.00 19.53 H new ATOM 0 HG2 GLN A 62 13.037 -2.756 4.419 1.00 26.38 H new ATOM 0 HG3 GLN A 62 13.870 -4.129 3.717 1.00 26.38 H new ATOM 0 HE21 GLN A 62 15.132 -4.105 5.857 1.00 32.71 H new ATOM 0 HE22 GLN A 62 16.511 -3.009 5.998 1.00 32.71 H new ATOM 998 N LYS A 63 12.421 -5.090 1.228 1.00 11.73 N ATOM 999 CA LYS A 63 11.983 -6.470 1.571 1.00 11.97 C ATOM 1000 C LYS A 63 11.503 -6.872 2.978 1.00 10.41 C ATOM 1001 O LYS A 63 12.035 -6.538 4.045 1.00 9.59 O ATOM 1002 CB LYS A 63 13.127 -7.407 1.201 1.00 13.73 C ATOM 1003 CG LYS A 63 14.401 -7.249 2.073 1.00 16.98 C ATOM 1004 CD LYS A 63 15.594 -7.834 1.232 1.00 20.19 C ATOM 1005 CE LYS A 63 16.970 -7.748 1.954 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.054 -8.568 3.172 1.00 25.97 N ATOM 0 H LYS A 63 13.237 -5.049 0.617 1.00 11.73 H new ATOM 0 HA LYS A 63 11.050 -6.536 1.011 1.00 11.97 H new ATOM 0 HB2 LYS A 63 12.776 -8.436 1.278 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.394 -7.239 0.158 1.00 13.73 H new ATOM 0 HG2 LYS A 63 14.576 -6.201 2.318 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.293 -7.783 3.017 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.383 -8.877 0.995 1.00 20.19 H new ATOM 0 HD3 LYS A 63 15.656 -7.298 0.285 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.753 -8.060 1.263 1.00 23.42 H new ATOM 0 HE3 LYS A 63 17.170 -6.708 2.213 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 17.997 -8.461 3.598 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 16.330 -8.257 3.851 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 16.895 -9.567 2.930 1.00 25.97 H new ATOM 1020 N GLU A 64 10.324 -7.549 3.007 1.00 10.04 N ATOM 1021 CA GLU A 64 9.635 -8.132 4.067 1.00 10.94 C ATOM 1022 C GLU A 64 8.973 -7.140 5.034 1.00 9.74 C ATOM 1023 O GLU A 64 8.453 -7.464 6.107 1.00 9.42 O ATOM 1024 CB GLU A 64 10.462 -9.165 4.778 1.00 18.31 C ATOM 1025 CG GLU A 64 11.046 -10.248 3.864 1.00 24.16 C ATOM 1026 CD GLU A 64 11.798 -11.271 4.738 1.00 29.00 C ATOM 1027 OE1 GLU A 64 11.103 -11.936 5.554 1.00 31.72 O ATOM 1028 OE2 GLU A 64 13.051 -11.501 4.581 1.00 32.61 O ATOM 0 H GLU A 64 9.808 -7.687 2.138 1.00 10.04 H new ATOM 0 HA GLU A 64 8.796 -8.647 3.600 1.00 10.94 H new ATOM 0 HB2 GLU A 64 11.280 -8.664 5.296 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.847 -9.643 5.540 1.00 18.31 H new ATOM 0 HG2 GLU A 64 10.251 -10.740 3.304 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.722 -9.803 3.134 1.00 24.16 H new ATOM 1035 N SER A 65 8.889 -5.827 4.621 1.00 6.85 N ATOM 1036 CA SER A 65 8.245 -4.697 5.304 1.00 6.90 C ATOM 1037 C SER A 65 6.817 -4.878 5.360 1.00 4.72 C ATOM 1038 O SER A 65 6.183 -5.426 4.466 1.00 3.91 O ATOM 1039 CB SER A 65 8.443 -3.314 4.608 1.00 7.28 C ATOM 1040 OG SER A 65 9.858 -3.018 4.563 1.00 10.56 O ATOM 0 H SER A 65 9.306 -5.535 3.737 1.00 6.85 H new ATOM 0 HA SER A 65 8.724 -4.687 6.283 1.00 6.90 H new ATOM 0 HB2 SER A 65 8.029 -3.335 3.600 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.911 -2.536 5.155 1.00 7.28 H new ATOM 0 HG SER A 65 10.257 -3.447 3.778 1.00 10.56 H new ATOM 1046 N THR A 66 6.222 -4.509 6.523 1.00 4.48 N ATOM 1047 CA THR A 66 4.872 -4.852 7.027 1.00 3.80 C ATOM 1048 C THR A 66 4.228 -3.523 6.740 1.00 4.60 C ATOM 1049 O THR A 66 4.507 -2.441 7.259 1.00 5.33 O ATOM 1050 CB THR A 66 4.730 -5.118 8.520 1.00 2.85 C ATOM 1051 OG1 THR A 66 5.572 -6.203 8.946 1.00 2.15 O ATOM 1052 CG2 THR A 66 3.315 -5.567 8.876 1.00 3.40 C ATOM 0 H THR A 66 6.718 -3.914 7.186 1.00 4.48 H new ATOM 0 HA THR A 66 4.490 -5.773 6.587 1.00 3.80 H new ATOM 0 HB THR A 66 4.997 -4.179 9.004 1.00 2.85 H new ATOM 0 HG1 THR A 66 5.458 -6.347 9.909 1.00 2.15 H new ATOM 0 HG21 THR A 66 3.250 -5.748 9.949 1.00 3.40 H new ATOM 0 HG22 THR A 66 2.605 -4.789 8.595 1.00 3.40 H new ATOM 0 HG23 THR A 66 3.079 -6.485 8.338 1.00 3.40 H new ATOM 1060 N LEU A 67 3.293 -3.454 5.803 1.00 4.17 N ATOM 1061 CA LEU A 67 2.576 -2.312 5.399 1.00 3.85 C ATOM 1062 C LEU A 67 1.161 -2.480 5.857 1.00 3.80 C ATOM 1063 O LEU A 67 0.720 -3.590 5.919 1.00 5.54 O ATOM 1064 CB LEU A 67 2.632 -2.180 3.845 1.00 7.18 C ATOM 1065 CG LEU A 67 3.857 -1.437 3.238 1.00 9.67 C ATOM 1066 CD1 LEU A 67 5.039 -2.418 3.314 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.495 -1.158 1.804 1.00 11.66 C ATOM 0 H LEU A 67 3.013 -4.282 5.277 1.00 4.17 H new ATOM 0 HA LEU A 67 3.007 -1.409 5.832 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.600 -3.183 3.419 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.729 -1.666 3.517 1.00 7.18 H new ATOM 0 HG LEU A 67 4.115 -0.510 3.750 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.930 -1.947 2.899 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.222 -2.688 4.354 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.804 -3.316 2.742 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.317 -0.634 1.316 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.306 -2.099 1.287 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.599 -0.538 1.769 1.00 11.66 H new ATOM 1079 N HIS A 68 0.358 -1.491 6.113 1.00 2.94 N ATOM 1080 CA HIS A 68 -1.047 -1.683 6.449 1.00 4.17 C ATOM 1081 C HIS A 68 -1.944 -1.165 5.347 1.00 5.32 C ATOM 1082 O HIS A 68 -1.553 -0.286 4.558 1.00 7.70 O ATOM 1083 CB HIS A 68 -1.379 -0.941 7.765 1.00 5.57 C ATOM 1084 CG HIS A 68 -0.638 -1.468 8.932 1.00 9.95 C ATOM 1085 ND1 HIS A 68 0.721 -1.208 9.111 1.00 13.74 N ATOM 1086 CD2 HIS A 68 -0.962 -2.243 9.962 1.00 12.79 C ATOM 1087 CE1 HIS A 68 1.048 -1.782 10.314 1.00 14.75 C ATOM 1088 NE2 HIS A 68 0.071 -2.408 10.864 1.00 16.30 N ATOM 0 H HIS A 68 0.649 -0.514 6.098 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.222 -2.752 6.570 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -1.151 0.118 7.645 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -2.449 -1.017 7.958 1.00 5.57 H new ATOM 0 HD2 HIS A 68 -1.934 -2.698 10.082 1.00 12.79 H new ATOM 0 HE1 HIS A 68 2.031 -1.714 10.755 1.00 14.75 H new ATOM 0 HE2 HIS A 68 0.060 -2.907 11.753 1.00 16.30 H new ATOM 1096 N LEU A 69 -3.144 -1.718 5.175 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.172 -1.292 4.278 1.00 3.97 C ATOM 1098 C LEU A 69 -5.394 -0.824 5.114 1.00 5.07 C ATOM 1099 O LEU A 69 -5.731 -1.525 6.084 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.505 -2.331 3.245 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.616 -1.963 2.253 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -5.114 -0.928 1.221 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -6.228 -3.096 1.463 1.00 9.96 C ATOM 0 H LEU A 69 -3.426 -2.539 5.710 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.816 -0.446 3.690 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.600 -2.555 2.680 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.794 -3.247 3.760 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.394 -1.576 2.911 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.920 -0.684 0.529 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.794 -0.024 1.739 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.274 -1.345 0.666 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.999 -2.703 0.800 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -5.455 -3.586 0.871 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -6.672 -3.818 2.148 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.903 0.358 4.871 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.170 0.821 5.413 1.00 6.26 C ATOM 1117 C VAL A 70 -8.120 1.065 4.232 1.00 9.22 C ATOM 1118 O VAL A 70 -7.691 1.440 3.160 1.00 9.36 O ATOM 1119 CB VAL A 70 -7.007 2.094 6.235 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.312 2.442 6.960 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.866 2.018 7.332 1.00 8.54 C ATOM 0 H VAL A 70 -5.442 1.047 4.277 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.572 0.065 6.087 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.730 2.857 5.507 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -8.174 3.354 7.541 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -9.105 2.595 6.228 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.587 1.625 7.627 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.816 2.964 7.871 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.087 1.212 8.032 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.908 1.826 6.848 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.438 0.924 4.399 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.381 1.182 3.334 1.00 16.06 C ATOM 1133 C LEU A 71 -11.268 2.343 3.643 1.00 18.09 C ATOM 1134 O LEU A 71 -11.903 2.343 4.702 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.236 -0.090 3.048 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.468 -1.382 2.723 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -10.082 -2.238 3.938 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -11.306 -2.253 1.796 1.00 19.57 C ATOM 0 H LEU A 71 -9.869 0.629 5.275 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.807 1.436 2.443 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.866 -0.279 3.917 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.902 0.129 2.213 1.00 17.10 H new ATOM 0 HG LEU A 71 -9.538 -1.045 2.264 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -9.545 -3.125 3.602 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -9.443 -1.658 4.604 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -10.983 -2.540 4.472 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -10.761 -3.169 1.566 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -12.247 -2.504 2.285 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -11.510 -1.711 0.873 1.00 19.57 H new