USER MOD reduce.3.24.130724 H: found=0, std=0, add=630, rem=0, adj=18 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 133:sc= 1.5 USER MOD Set 1.2: A 57 SER OG : rot 180:sc= 1.11 USER MOD Single : A 1 MET CE :methyl 176:sc= -0.148 (180deg=-0.174) USER MOD Single : A 1 MET N :NH3+ 151:sc= 1.23 (180deg=1.15) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 160:sc= 1.23 (180deg=1.08) 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= 0.0699 USER MOD Single : A 22 THR OG1 : rot 180:sc= -0.0822 USER MOD Single : A 25 ASN : amide:sc= 0.766 K(o=0.77,f=-0.67) USER MOD Single : A 27 LYS NZ :NH3+ 148:sc= 1.05 (180deg=0.784) USER MOD Single : A 29 LYS NZ :NH3+ 146:sc= 0.0137 (180deg=0) USER MOD Single : A 31 GLN : amide:sc= -0.591 K(o=-0.59,f=-1.5) USER MOD Single : A 33 LYS NZ :NH3+ 164:sc= -0.155 (180deg=-0.734) USER MOD Single : A 40 GLN : amide:sc= -0.17 K(o=-0.17,f=-1.4) USER MOD Single : A 41 GLN : amide:sc= -0.0686 K(o=-0.069,f=-4.2!) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 49 GLN : amide:sc= -0.146 X(o=-0.15,f=-0.48) USER MOD Single : A 59 TYR OH : rot 120:sc= 0.552 USER MOD Single : A 60 ASN : amide:sc= -0.123 X(o=-0.12,f=-0.56) USER MOD Single : A 62 GLN : amide:sc= -0.0297 X(o=-0.03,f=0) USER MOD Single : A 63 LYS NZ :NH3+ -127:sc= 1.12 (180deg=-0.445) USER MOD Single : A 65 SER OG : rot 109:sc= 1.29 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HD1:sc= -0.334 X(o=-0.33,f=-0.76) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.889 -4.560 -4.161 1.00 0.78 N ATOM 2 CA MET A 1 12.660 -4.943 -2.750 1.00 0.70 C ATOM 3 C MET A 1 11.258 -5.388 -2.520 1.00 0.62 C ATOM 4 O MET A 1 10.352 -5.110 -3.306 1.00 0.68 O ATOM 5 CB MET A 1 13.000 -3.815 -1.761 1.00 0.75 C ATOM 6 CG MET A 1 11.987 -2.671 -1.818 1.00 0.79 C ATOM 7 SD MET A 1 12.344 -1.339 -0.633 1.00 1.10 S ATOM 8 CE MET A 1 10.586 -0.919 -0.460 1.00 0.84 C ATOM 0 H1 MET A 1 13.634 -3.836 -4.208 1.00 0.78 H new ATOM 0 H2 MET A 1 13.185 -5.396 -4.704 1.00 0.78 H new ATOM 0 H3 MET A 1 12.009 -4.179 -4.564 1.00 0.78 H new ATOM 0 HA MET A 1 13.339 -5.775 -2.563 1.00 0.70 H new ATOM 0 HB2 MET A 1 13.032 -4.219 -0.749 1.00 0.75 H new ATOM 0 HB3 MET A 1 13.995 -3.428 -1.982 1.00 0.75 H new ATOM 0 HG2 MET A 1 11.972 -2.257 -2.826 1.00 0.79 H new ATOM 0 HG3 MET A 1 10.991 -3.066 -1.621 1.00 0.79 H new ATOM 0 HE1 MET A 1 10.471 -0.140 0.293 1.00 0.84 H new ATOM 0 HE2 MET A 1 10.202 -0.560 -1.415 1.00 0.84 H new ATOM 0 HE3 MET A 1 10.029 -1.805 -0.154 1.00 0.84 H new ATOM 20 N GLN A 2 10.977 -6.070 -1.395 1.00 0.59 N ATOM 21 CA GLN A 2 9.730 -6.730 -1.161 1.00 0.56 C ATOM 22 C GLN A 2 8.967 -6.029 -0.090 1.00 0.50 C ATOM 23 O GLN A 2 9.546 -5.509 0.862 1.00 0.60 O ATOM 24 CB GLN A 2 10.058 -8.189 -0.802 1.00 0.71 C ATOM 25 CG GLN A 2 8.973 -9.239 -1.052 1.00 1.15 C ATOM 26 CD GLN A 2 9.412 -10.663 -0.743 1.00 1.30 C ATOM 27 OE1 GLN A 2 8.947 -11.266 0.222 1.00 1.87 O ATOM 28 NE2 GLN A 2 10.275 -11.286 -1.590 1.00 1.72 N ATOM 0 H GLN A 2 11.638 -6.165 -0.624 1.00 0.59 H new ATOM 0 HA GLN A 2 9.089 -6.711 -2.043 1.00 0.56 H new ATOM 0 HB2 GLN A 2 10.945 -8.482 -1.363 1.00 0.71 H new ATOM 0 HB3 GLN A 2 10.323 -8.224 0.255 1.00 0.71 H new ATOM 0 HG2 GLN A 2 8.101 -8.998 -0.444 1.00 1.15 H new ATOM 0 HG3 GLN A 2 8.660 -9.183 -2.095 1.00 1.15 H new ATOM 0 HE21 GLN A 2 10.658 -10.782 -2.389 1.00 1.72 H new ATOM 0 HE22 GLN A 2 10.539 -12.258 -1.426 1.00 1.72 H new ATOM 37 N ILE A 3 7.631 -5.918 -0.192 1.00 0.44 N ATOM 38 CA ILE A 3 6.704 -5.322 0.719 1.00 0.42 C ATOM 39 C ILE A 3 5.504 -6.194 0.861 1.00 0.40 C ATOM 40 O ILE A 3 5.059 -6.852 -0.079 1.00 0.50 O ATOM 41 CB ILE A 3 6.187 -3.945 0.428 1.00 0.48 C ATOM 42 CG1 ILE A 3 5.714 -3.855 -1.033 1.00 0.55 C ATOM 43 CG2 ILE A 3 7.296 -2.926 0.736 1.00 0.61 C ATOM 44 CD1 ILE A 3 5.025 -2.533 -1.369 1.00 0.72 C ATOM 0 H ILE A 3 7.148 -6.291 -1.009 1.00 0.44 H new ATOM 0 HA ILE A 3 7.315 -5.220 1.616 1.00 0.42 H new ATOM 0 HB ILE A 3 5.326 -3.721 1.058 1.00 0.48 H new ATOM 0 HG12 ILE A 3 6.571 -3.987 -1.693 1.00 0.55 H new ATOM 0 HG13 ILE A 3 5.026 -4.676 -1.235 1.00 0.55 H new ATOM 0 HG21 ILE A 3 6.933 -1.919 0.528 1.00 0.61 H new ATOM 0 HG22 ILE A 3 7.577 -3.001 1.786 1.00 0.61 H new ATOM 0 HG23 ILE A 3 8.165 -3.134 0.112 1.00 0.61 H new ATOM 0 HD11 ILE A 3 4.718 -2.538 -2.415 1.00 0.72 H new ATOM 0 HD12 ILE A 3 4.148 -2.408 -0.734 1.00 0.72 H new ATOM 0 HD13 ILE A 3 5.717 -1.708 -1.199 1.00 0.72 H new ATOM 56 N PHE A 4 4.966 -6.165 2.093 1.00 0.37 N ATOM 57 CA PHE A 4 3.829 -6.949 2.460 1.00 0.38 C ATOM 58 C PHE A 4 2.580 -6.144 2.571 1.00 0.39 C ATOM 59 O PHE A 4 2.486 -5.293 3.455 1.00 0.60 O ATOM 60 CB PHE A 4 4.127 -7.531 3.853 1.00 0.45 C ATOM 61 CG PHE A 4 5.289 -8.461 3.812 1.00 0.51 C ATOM 62 CD1 PHE A 4 5.450 -9.436 2.856 1.00 1.16 C ATOM 63 CD2 PHE A 4 6.171 -8.370 4.864 1.00 1.30 C ATOM 64 CE1 PHE A 4 6.478 -10.344 2.961 1.00 1.23 C ATOM 65 CE2 PHE A 4 7.284 -9.175 4.912 1.00 1.40 C ATOM 66 CZ PHE A 4 7.438 -10.111 3.916 1.00 0.85 C ATOM 0 H PHE A 4 5.329 -5.585 2.850 1.00 0.37 H new ATOM 0 HA PHE A 4 3.668 -7.705 1.691 1.00 0.38 H new ATOM 0 HB2 PHE A 4 4.332 -6.720 4.552 1.00 0.45 H new ATOM 0 HB3 PHE A 4 3.249 -8.059 4.225 1.00 0.45 H new ATOM 0 HD1 PHE A 4 4.768 -9.489 2.021 1.00 1.16 H new ATOM 0 HD2 PHE A 4 5.987 -7.661 5.658 1.00 1.30 H new ATOM 0 HE1 PHE A 4 6.529 -11.209 2.316 1.00 1.23 H new ATOM 0 HE2 PHE A 4 8.012 -9.076 5.704 1.00 1.40 H new ATOM 0 HZ PHE A 4 8.351 -10.687 3.883 1.00 0.85 H new ATOM 76 N VAL A 5 1.568 -6.242 1.690 1.00 0.35 N ATOM 77 CA VAL A 5 0.327 -5.542 1.811 1.00 0.35 C ATOM 78 C VAL A 5 -0.697 -6.476 2.357 1.00 0.35 C ATOM 79 O VAL A 5 -1.235 -7.366 1.702 1.00 0.46 O ATOM 80 CB VAL A 5 -0.198 -4.929 0.546 1.00 0.44 C ATOM 81 CG1 VAL A 5 -1.261 -3.915 1.002 1.00 0.58 C ATOM 82 CG2 VAL A 5 0.886 -4.102 -0.168 1.00 0.56 C ATOM 0 H VAL A 5 1.617 -6.833 0.860 1.00 0.35 H new ATOM 0 HA VAL A 5 0.528 -4.702 2.476 1.00 0.35 H new ATOM 0 HB VAL A 5 -0.558 -5.710 -0.124 1.00 0.44 H new ATOM 0 HG11 VAL A 5 -1.693 -3.424 0.130 1.00 0.58 H new ATOM 0 HG12 VAL A 5 -2.046 -4.434 1.552 1.00 0.58 H new ATOM 0 HG13 VAL A 5 -0.798 -3.168 1.647 1.00 0.58 H new ATOM 0 HG21 VAL A 5 0.473 -3.672 -1.080 1.00 0.56 H new ATOM 0 HG22 VAL A 5 1.225 -3.302 0.490 1.00 0.56 H new ATOM 0 HG23 VAL A 5 1.728 -4.746 -0.419 1.00 0.56 H new ATOM 92 N LYS A 6 -0.984 -6.305 3.660 1.00 0.36 N ATOM 93 CA LYS A 6 -2.000 -7.077 4.306 1.00 0.39 C ATOM 94 C LYS A 6 -3.338 -6.422 4.276 1.00 0.46 C ATOM 95 O LYS A 6 -3.367 -5.213 4.498 1.00 0.53 O ATOM 96 CB LYS A 6 -1.520 -7.266 5.755 1.00 0.54 C ATOM 97 CG LYS A 6 -2.414 -8.068 6.702 1.00 1.22 C ATOM 98 CD LYS A 6 -1.604 -8.559 7.903 1.00 1.37 C ATOM 99 CE LYS A 6 -2.490 -9.574 8.628 1.00 1.93 C ATOM 100 NZ LYS A 6 -1.858 -9.829 9.941 1.00 2.09 N ATOM 0 H LYS A 6 -0.513 -5.633 4.266 1.00 0.36 H new ATOM 0 HA LYS A 6 -2.138 -8.025 3.786 1.00 0.39 H new ATOM 0 HB2 LYS A 6 -0.544 -7.751 5.724 1.00 0.54 H new ATOM 0 HB3 LYS A 6 -1.372 -6.278 6.191 1.00 0.54 H new ATOM 0 HG2 LYS A 6 -3.244 -7.449 7.042 1.00 1.22 H new ATOM 0 HG3 LYS A 6 -2.846 -8.918 6.174 1.00 1.22 H new ATOM 0 HD2 LYS A 6 -0.669 -9.018 7.581 1.00 1.37 H new ATOM 0 HD3 LYS A 6 -1.342 -7.730 8.561 1.00 1.37 H new ATOM 0 HE2 LYS A 6 -3.500 -9.185 8.754 1.00 1.93 H new ATOM 0 HE3 LYS A 6 -2.573 -10.496 8.053 1.00 1.93 H new ATOM 0 HZ1 LYS A 6 -2.428 -10.517 10.473 1.00 2.09 H new ATOM 0 HZ2 LYS A 6 -0.901 -10.210 9.797 1.00 2.09 H new ATOM 0 HZ3 LYS A 6 -1.800 -8.940 10.477 1.00 2.09 H new ATOM 114 N THR A 7 -4.436 -7.102 3.897 1.00 0.58 N ATOM 115 CA THR A 7 -5.770 -6.603 3.780 1.00 0.78 C ATOM 116 C THR A 7 -6.539 -6.960 5.005 1.00 0.94 C ATOM 117 O THR A 7 -6.035 -7.730 5.821 1.00 0.99 O ATOM 118 CB THR A 7 -6.493 -6.815 2.483 1.00 0.90 C ATOM 119 OG1 THR A 7 -7.502 -7.813 2.525 1.00 0.90 O ATOM 120 CG2 THR A 7 -5.543 -7.280 1.366 1.00 0.92 C ATOM 0 H THR A 7 -4.382 -8.090 3.651 1.00 0.58 H new ATOM 0 HA THR A 7 -5.674 -5.519 3.721 1.00 0.78 H new ATOM 0 HB THR A 7 -6.934 -5.836 2.293 1.00 0.90 H new ATOM 0 HG1 THR A 7 -7.925 -7.888 1.644 1.00 0.90 H new ATOM 0 HG21 THR A 7 -6.107 -7.422 0.444 1.00 0.92 H new ATOM 0 HG22 THR A 7 -4.772 -6.526 1.207 1.00 0.92 H new ATOM 0 HG23 THR A 7 -5.076 -8.222 1.654 1.00 0.92 H new ATOM 128 N LEU A 8 -7.731 -6.346 5.117 1.00 1.17 N ATOM 129 CA LEU A 8 -8.590 -6.472 6.252 1.00 1.39 C ATOM 130 C LEU A 8 -9.156 -7.843 6.395 1.00 1.44 C ATOM 131 O LEU A 8 -9.379 -8.202 7.550 1.00 1.60 O ATOM 132 CB LEU A 8 -9.603 -5.317 6.337 1.00 1.66 C ATOM 133 CG LEU A 8 -8.947 -3.929 6.435 1.00 2.11 C ATOM 134 CD1 LEU A 8 -10.032 -2.841 6.360 1.00 2.53 C ATOM 135 CD2 LEU A 8 -8.249 -3.708 7.787 1.00 2.43 C ATOM 0 H LEU A 8 -8.110 -5.739 4.390 1.00 1.17 H new ATOM 0 HA LEU A 8 -7.981 -6.359 7.149 1.00 1.39 H new ATOM 0 HB2 LEU A 8 -10.247 -5.344 5.458 1.00 1.66 H new ATOM 0 HB3 LEU A 8 -10.243 -5.469 7.206 1.00 1.66 H new ATOM 0 HG LEU A 8 -8.226 -3.874 5.619 1.00 2.11 H new ATOM 0 HD11 LEU A 8 -9.567 -1.858 6.430 1.00 2.53 H new ATOM 0 HD12 LEU A 8 -10.566 -2.924 5.413 1.00 2.53 H new ATOM 0 HD13 LEU A 8 -10.734 -2.969 7.184 1.00 2.53 H new ATOM 0 HD21 LEU A 8 -7.801 -2.714 7.807 1.00 2.43 H new ATOM 0 HD22 LEU A 8 -8.979 -3.794 8.592 1.00 2.43 H new ATOM 0 HD23 LEU A 8 -7.471 -4.459 7.922 1.00 2.43 H new ATOM 147 N THR A 9 -9.476 -8.574 5.313 1.00 1.41 N ATOM 148 CA THR A 9 -10.090 -9.865 5.330 1.00 1.51 C ATOM 149 C THR A 9 -9.104 -10.870 5.817 1.00 1.37 C ATOM 150 O THR A 9 -9.480 -11.768 6.570 1.00 1.62 O ATOM 151 CB THR A 9 -10.874 -10.215 4.100 1.00 1.65 C ATOM 152 OG1 THR A 9 -10.060 -10.533 2.980 1.00 1.89 O ATOM 153 CG2 THR A 9 -11.634 -8.968 3.616 1.00 2.08 C ATOM 0 H THR A 9 -9.294 -8.242 4.366 1.00 1.41 H new ATOM 0 HA THR A 9 -10.905 -9.858 6.054 1.00 1.51 H new ATOM 0 HB THR A 9 -11.495 -11.062 4.392 1.00 1.65 H new ATOM 0 HG1 THR A 9 -10.630 -10.753 2.214 1.00 1.89 H new ATOM 0 HG21 THR A 9 -12.206 -9.215 2.722 1.00 2.08 H new ATOM 0 HG22 THR A 9 -12.312 -8.629 4.399 1.00 2.08 H new ATOM 0 HG23 THR A 9 -10.922 -8.176 3.384 1.00 2.08 H new ATOM 161 N GLY A 10 -7.796 -10.779 5.514 1.00 1.18 N ATOM 162 CA GLY A 10 -6.817 -11.701 5.997 1.00 1.22 C ATOM 163 C GLY A 10 -5.698 -12.006 5.062 1.00 0.99 C ATOM 164 O GLY A 10 -4.749 -12.699 5.429 1.00 1.31 O ATOM 0 H GLY A 10 -7.411 -10.046 4.919 1.00 1.18 H new ATOM 0 HA2 GLY A 10 -6.396 -11.304 6.921 1.00 1.22 H new ATOM 0 HA3 GLY A 10 -7.319 -12.635 6.251 1.00 1.22 H new ATOM 168 N LYS A 11 -5.855 -11.604 3.789 1.00 0.73 N ATOM 169 CA LYS A 11 -4.906 -11.907 2.762 1.00 0.60 C ATOM 170 C LYS A 11 -3.713 -11.015 2.755 1.00 0.51 C ATOM 171 O LYS A 11 -3.749 -9.789 2.854 1.00 0.63 O ATOM 172 CB LYS A 11 -5.440 -11.873 1.320 1.00 0.75 C ATOM 173 CG LYS A 11 -4.590 -12.666 0.327 1.00 0.87 C ATOM 174 CD LYS A 11 -5.346 -12.825 -0.995 1.00 1.04 C ATOM 175 CE LYS A 11 -5.120 -11.627 -1.919 1.00 1.30 C ATOM 176 NZ LYS A 11 -6.182 -11.754 -2.942 1.00 1.40 N ATOM 0 H LYS A 11 -6.654 -11.059 3.466 1.00 0.73 H new ATOM 0 HA LYS A 11 -4.649 -12.930 3.038 1.00 0.60 H new ATOM 0 HB2 LYS A 11 -6.456 -12.267 1.310 1.00 0.75 H new ATOM 0 HB3 LYS A 11 -5.497 -10.836 0.988 1.00 0.75 H new ATOM 0 HG2 LYS A 11 -3.643 -12.154 0.155 1.00 0.87 H new ATOM 0 HG3 LYS A 11 -4.352 -13.646 0.740 1.00 0.87 H new ATOM 0 HD2 LYS A 11 -5.020 -13.737 -1.494 1.00 1.04 H new ATOM 0 HD3 LYS A 11 -6.412 -12.935 -0.795 1.00 1.04 H new ATOM 0 HE2 LYS A 11 -5.200 -10.685 -1.377 1.00 1.30 H new ATOM 0 HE3 LYS A 11 -4.128 -11.653 -2.369 1.00 1.30 H new ATOM 0 HZ1 LYS A 11 -6.329 -10.835 -3.405 1.00 1.40 H new ATOM 0 HZ2 LYS A 11 -5.897 -12.458 -3.652 1.00 1.40 H new ATOM 0 HZ3 LYS A 11 -7.067 -12.058 -2.488 1.00 1.40 H new ATOM 190 N THR A 12 -2.523 -11.628 2.624 1.00 0.49 N ATOM 191 CA THR A 12 -1.307 -10.891 2.471 1.00 0.48 C ATOM 192 C THR A 12 -0.922 -10.859 1.032 1.00 0.52 C ATOM 193 O THR A 12 -0.749 -11.903 0.404 1.00 0.72 O ATOM 194 CB THR A 12 -0.144 -11.514 3.185 1.00 0.64 C ATOM 195 OG1 THR A 12 -0.419 -11.594 4.576 1.00 0.77 O ATOM 196 CG2 THR A 12 1.076 -10.583 3.079 1.00 0.78 C ATOM 0 H THR A 12 -2.403 -12.641 2.624 1.00 0.49 H new ATOM 0 HA THR A 12 -1.506 -9.903 2.887 1.00 0.48 H new ATOM 0 HB THR A 12 0.035 -12.494 2.743 1.00 0.64 H new ATOM 0 HG1 THR A 12 0.343 -12.003 5.037 1.00 0.77 H new ATOM 0 HG21 THR A 12 1.923 -11.033 3.597 1.00 0.78 H new ATOM 0 HG22 THR A 12 1.330 -10.434 2.030 1.00 0.78 H new ATOM 0 HG23 THR A 12 0.841 -9.622 3.535 1.00 0.78 H new ATOM 204 N ILE A 13 -0.659 -9.695 0.412 1.00 0.48 N ATOM 205 CA ILE A 13 -0.180 -9.507 -0.922 1.00 0.55 C ATOM 206 C ILE A 13 1.274 -9.191 -0.866 1.00 0.51 C ATOM 207 O ILE A 13 1.677 -8.181 -0.290 1.00 0.56 O ATOM 208 CB ILE A 13 -0.907 -8.440 -1.684 1.00 0.69 C ATOM 209 CG1 ILE A 13 -2.425 -8.404 -1.431 1.00 1.15 C ATOM 210 CG2 ILE A 13 -0.541 -8.689 -3.156 1.00 1.13 C ATOM 211 CD1 ILE A 13 -3.162 -7.308 -2.199 1.00 1.55 C ATOM 0 H ILE A 13 -0.795 -8.805 0.891 1.00 0.48 H new ATOM 0 HA ILE A 13 -0.363 -10.435 -1.463 1.00 0.55 H new ATOM 0 HB ILE A 13 -0.600 -7.448 -1.352 1.00 0.69 H new ATOM 0 HG12 ILE A 13 -2.850 -9.370 -1.702 1.00 1.15 H new ATOM 0 HG13 ILE A 13 -2.601 -8.266 -0.364 1.00 1.15 H new ATOM 0 HG21 ILE A 13 -1.035 -7.947 -3.784 1.00 1.13 H new ATOM 0 HG22 ILE A 13 0.539 -8.609 -3.281 1.00 1.13 H new ATOM 0 HG23 ILE A 13 -0.867 -9.687 -3.448 1.00 1.13 H new ATOM 0 HD11 ILE A 13 -4.226 -7.352 -1.965 1.00 1.55 H new ATOM 0 HD12 ILE A 13 -2.767 -6.334 -1.911 1.00 1.55 H new ATOM 0 HD13 ILE A 13 -3.020 -7.455 -3.270 1.00 1.55 H new ATOM 223 N THR A 14 2.090 -10.074 -1.468 1.00 0.55 N ATOM 224 CA THR A 14 3.500 -9.832 -1.487 1.00 0.54 C ATOM 225 C THR A 14 3.867 -9.176 -2.773 1.00 0.55 C ATOM 226 O THR A 14 3.577 -9.711 -3.842 1.00 0.72 O ATOM 227 CB THR A 14 4.269 -11.120 -1.477 1.00 0.67 C ATOM 228 OG1 THR A 14 4.077 -11.814 -0.254 1.00 1.08 O ATOM 229 CG2 THR A 14 5.785 -10.861 -1.512 1.00 1.03 C ATOM 0 H THR A 14 1.787 -10.932 -1.929 1.00 0.55 H new ATOM 0 HA THR A 14 3.735 -9.224 -0.613 1.00 0.54 H new ATOM 0 HB THR A 14 3.918 -11.680 -2.344 1.00 0.67 H new ATOM 0 HG1 THR A 14 4.586 -12.651 -0.270 1.00 1.08 H new ATOM 0 HG21 THR A 14 6.317 -11.812 -1.504 1.00 1.03 H new ATOM 0 HG22 THR A 14 6.039 -10.311 -2.418 1.00 1.03 H new ATOM 0 HG23 THR A 14 6.074 -10.276 -0.639 1.00 1.03 H new ATOM 237 N LEU A 15 4.396 -7.939 -2.733 1.00 0.50 N ATOM 238 CA LEU A 15 4.837 -7.230 -3.893 1.00 0.55 C ATOM 239 C LEU A 15 6.289 -6.899 -3.845 1.00 0.52 C ATOM 240 O LEU A 15 6.862 -6.683 -2.778 1.00 0.58 O ATOM 241 CB LEU A 15 4.128 -5.872 -4.040 1.00 0.69 C ATOM 242 CG LEU A 15 2.591 -5.842 -4.109 1.00 0.76 C ATOM 243 CD1 LEU A 15 2.112 -4.386 -4.222 1.00 1.38 C ATOM 244 CD2 LEU A 15 1.941 -6.631 -5.258 1.00 1.55 C ATOM 0 H LEU A 15 4.520 -7.417 -1.866 1.00 0.50 H new ATOM 0 HA LEU A 15 4.610 -7.903 -4.720 1.00 0.55 H new ATOM 0 HB2 LEU A 15 4.433 -5.248 -3.200 1.00 0.69 H new ATOM 0 HB3 LEU A 15 4.508 -5.397 -4.944 1.00 0.69 H new ATOM 0 HG LEU A 15 2.277 -6.334 -3.188 1.00 0.76 H new ATOM 0 HD11 LEU A 15 1.023 -4.364 -4.271 1.00 1.38 H new ATOM 0 HD12 LEU A 15 2.448 -3.824 -3.350 1.00 1.38 H new ATOM 0 HD13 LEU A 15 2.525 -3.936 -5.125 1.00 1.38 H new ATOM 0 HD21 LEU A 15 0.857 -6.533 -5.199 1.00 1.55 H new ATOM 0 HD22 LEU A 15 2.290 -6.237 -6.213 1.00 1.55 H new ATOM 0 HD23 LEU A 15 2.215 -7.683 -5.178 1.00 1.55 H new ATOM 256 N GLU A 16 6.809 -6.848 -5.084 1.00 0.59 N ATOM 257 CA GLU A 16 8.103 -6.307 -5.363 1.00 0.63 C ATOM 258 C GLU A 16 7.934 -4.929 -5.904 1.00 0.65 C ATOM 259 O GLU A 16 7.082 -4.680 -6.757 1.00 0.81 O ATOM 260 CB GLU A 16 8.784 -7.206 -6.409 1.00 0.76 C ATOM 261 CG GLU A 16 9.530 -8.274 -5.604 1.00 1.41 C ATOM 262 CD GLU A 16 10.305 -9.249 -6.479 1.00 1.52 C ATOM 263 OE1 GLU A 16 9.700 -10.045 -7.246 1.00 1.92 O ATOM 264 OE2 GLU A 16 11.558 -9.227 -6.347 1.00 1.95 O ATOM 0 H GLU A 16 6.319 -7.190 -5.911 1.00 0.59 H new ATOM 0 HA GLU A 16 8.715 -6.267 -4.462 1.00 0.63 H new ATOM 0 HB2 GLU A 16 8.050 -7.658 -7.076 1.00 0.76 H new ATOM 0 HB3 GLU A 16 9.471 -6.633 -7.032 1.00 0.76 H new ATOM 0 HG2 GLU A 16 10.220 -7.786 -4.916 1.00 1.41 H new ATOM 0 HG3 GLU A 16 8.814 -8.829 -4.998 1.00 1.41 H new ATOM 271 N VAL A 17 8.812 -4.000 -5.484 1.00 0.61 N ATOM 272 CA VAL A 17 8.892 -2.607 -5.792 1.00 0.63 C ATOM 273 C VAL A 17 10.283 -2.077 -5.732 1.00 0.65 C ATOM 274 O VAL A 17 11.112 -2.838 -5.235 1.00 0.76 O ATOM 275 CB VAL A 17 8.084 -1.778 -4.838 1.00 0.70 C ATOM 276 CG1 VAL A 17 6.563 -1.993 -4.901 1.00 0.96 C ATOM 277 CG2 VAL A 17 8.455 -2.014 -3.364 1.00 0.92 C ATOM 0 H VAL A 17 9.561 -4.267 -4.845 1.00 0.61 H new ATOM 0 HA VAL A 17 8.506 -2.531 -6.808 1.00 0.63 H new ATOM 0 HB VAL A 17 8.333 -0.771 -5.173 1.00 0.70 H new ATOM 0 HG11 VAL A 17 6.074 -1.347 -4.172 1.00 0.96 H new ATOM 0 HG12 VAL A 17 6.202 -1.751 -5.901 1.00 0.96 H new ATOM 0 HG13 VAL A 17 6.333 -3.034 -4.675 1.00 0.96 H new ATOM 0 HG21 VAL A 17 7.834 -1.384 -2.727 1.00 0.92 H new ATOM 0 HG22 VAL A 17 8.290 -3.061 -3.110 1.00 0.92 H new ATOM 0 HG23 VAL A 17 9.505 -1.764 -3.208 1.00 0.92 H new ATOM 287 N GLU A 18 10.573 -0.841 -6.174 1.00 0.68 N ATOM 288 CA GLU A 18 11.855 -0.309 -5.823 1.00 0.74 C ATOM 289 C GLU A 18 11.705 0.772 -4.810 1.00 0.71 C ATOM 290 O GLU A 18 10.567 1.232 -4.732 1.00 0.74 O ATOM 291 CB GLU A 18 12.640 0.255 -7.020 1.00 0.88 C ATOM 292 CG GLU A 18 12.676 -0.585 -8.298 1.00 1.16 C ATOM 293 CD GLU A 18 13.484 -1.866 -8.147 1.00 1.71 C ATOM 294 OE1 GLU A 18 14.666 -2.035 -7.746 1.00 2.35 O ATOM 295 OE2 GLU A 18 12.915 -2.883 -8.628 1.00 2.33 O ATOM 0 H GLU A 18 9.968 -0.243 -6.737 1.00 0.68 H new ATOM 0 HA GLU A 18 12.422 -1.150 -5.423 1.00 0.74 H new ATOM 0 HB2 GLU A 18 12.220 1.229 -7.269 1.00 0.88 H new ATOM 0 HB3 GLU A 18 13.668 0.424 -6.699 1.00 0.88 H new ATOM 0 HG2 GLU A 18 11.656 -0.838 -8.589 1.00 1.16 H new ATOM 0 HG3 GLU A 18 13.099 0.012 -9.106 1.00 1.16 H new ATOM 302 N PRO A 19 12.620 1.173 -3.977 1.00 0.74 N ATOM 303 CA PRO A 19 12.408 2.141 -2.942 1.00 0.74 C ATOM 304 C PRO A 19 12.154 3.500 -3.498 1.00 0.70 C ATOM 305 O PRO A 19 11.648 4.340 -2.756 1.00 0.74 O ATOM 306 CB PRO A 19 13.710 2.178 -2.146 1.00 0.86 C ATOM 307 CG PRO A 19 14.517 0.921 -2.504 1.00 0.95 C ATOM 308 CD PRO A 19 13.753 0.306 -3.688 1.00 0.82 C ATOM 0 HA PRO A 19 11.540 1.868 -2.342 1.00 0.74 H new ATOM 0 HB2 PRO A 19 14.278 3.077 -2.385 1.00 0.86 H new ATOM 0 HB3 PRO A 19 13.503 2.207 -1.076 1.00 0.86 H new ATOM 0 HG2 PRO A 19 15.542 1.171 -2.778 1.00 0.95 H new ATOM 0 HG3 PRO A 19 14.571 0.230 -1.663 1.00 0.95 H new ATOM 0 HD2 PRO A 19 14.402 0.220 -4.560 1.00 0.82 H new ATOM 0 HD3 PRO A 19 13.413 -0.700 -3.443 1.00 0.82 H new ATOM 316 N SER A 20 12.562 3.778 -4.749 1.00 0.70 N ATOM 317 CA SER A 20 12.285 4.902 -5.588 1.00 0.74 C ATOM 318 C SER A 20 10.899 4.987 -6.127 1.00 0.71 C ATOM 319 O SER A 20 10.537 5.979 -6.758 1.00 0.80 O ATOM 320 CB SER A 20 13.334 4.880 -6.712 1.00 0.89 C ATOM 321 OG SER A 20 13.400 3.606 -7.338 1.00 1.45 O ATOM 0 H SER A 20 13.171 3.119 -5.234 1.00 0.70 H new ATOM 0 HA SER A 20 12.351 5.801 -4.976 1.00 0.74 H new ATOM 0 HB2 SER A 20 13.089 5.639 -7.455 1.00 0.89 H new ATOM 0 HB3 SER A 20 14.311 5.137 -6.304 1.00 0.89 H new ATOM 0 HG SER A 20 14.074 3.625 -8.049 1.00 1.45 H new ATOM 327 N ASP A 21 10.034 3.977 -5.929 1.00 0.70 N ATOM 328 CA ASP A 21 8.670 4.045 -6.353 1.00 0.73 C ATOM 329 C ASP A 21 7.820 4.866 -5.445 1.00 0.64 C ATOM 330 O ASP A 21 8.195 5.006 -4.282 1.00 0.66 O ATOM 331 CB ASP A 21 8.125 2.608 -6.359 1.00 0.87 C ATOM 332 CG ASP A 21 8.443 1.995 -7.716 1.00 1.05 C ATOM 333 OD1 ASP A 21 8.074 2.679 -8.707 1.00 1.69 O ATOM 334 OD2 ASP A 21 8.961 0.850 -7.815 1.00 1.50 O ATOM 0 H ASP A 21 10.284 3.102 -5.469 1.00 0.70 H new ATOM 0 HA ASP A 21 8.639 4.515 -7.336 1.00 0.73 H new ATOM 0 HB2 ASP A 21 8.580 2.023 -5.560 1.00 0.87 H new ATOM 0 HB3 ASP A 21 7.049 2.607 -6.182 1.00 0.87 H new ATOM 339 N THR A 22 6.696 5.409 -5.946 1.00 0.63 N ATOM 340 CA THR A 22 5.726 6.163 -5.214 1.00 0.58 C ATOM 341 C THR A 22 4.613 5.327 -4.685 1.00 0.53 C ATOM 342 O THR A 22 4.400 4.172 -5.052 1.00 0.58 O ATOM 343 CB THR A 22 5.163 7.359 -5.926 1.00 0.63 C ATOM 344 OG1 THR A 22 4.396 7.049 -7.080 1.00 0.70 O ATOM 345 CG2 THR A 22 6.268 8.316 -6.402 1.00 0.75 C ATOM 0 H THR A 22 6.449 5.314 -6.931 1.00 0.63 H new ATOM 0 HA THR A 22 6.313 6.549 -4.380 1.00 0.58 H new ATOM 0 HB THR A 22 4.520 7.815 -5.173 1.00 0.63 H new ATOM 0 HG1 THR A 22 4.064 7.878 -7.485 1.00 0.70 H new ATOM 0 HG21 THR A 22 5.817 9.167 -6.912 1.00 0.75 H new ATOM 0 HG22 THR A 22 6.839 8.668 -5.543 1.00 0.75 H new ATOM 0 HG23 THR A 22 6.932 7.792 -7.089 1.00 0.75 H new ATOM 353 N ILE A 23 3.766 5.895 -3.808 1.00 0.51 N ATOM 354 CA ILE A 23 2.595 5.213 -3.354 1.00 0.48 C ATOM 355 C ILE A 23 1.556 4.983 -4.398 1.00 0.48 C ATOM 356 O ILE A 23 0.858 3.974 -4.483 1.00 0.51 O ATOM 357 CB ILE A 23 1.984 5.977 -2.217 1.00 0.52 C ATOM 358 CG1 ILE A 23 2.928 6.489 -1.117 1.00 0.60 C ATOM 359 CG2 ILE A 23 0.860 5.101 -1.637 1.00 0.61 C ATOM 360 CD1 ILE A 23 3.960 5.560 -0.480 1.00 0.73 C ATOM 0 H ILE A 23 3.893 6.827 -3.413 1.00 0.51 H new ATOM 0 HA ILE A 23 2.934 4.224 -3.045 1.00 0.48 H new ATOM 0 HB ILE A 23 1.619 6.914 -2.637 1.00 0.52 H new ATOM 0 HG12 ILE A 23 3.473 7.337 -1.531 1.00 0.60 H new ATOM 0 HG13 ILE A 23 2.303 6.874 -0.311 1.00 0.60 H new ATOM 0 HG21 ILE A 23 0.387 5.621 -0.804 1.00 0.61 H new ATOM 0 HG22 ILE A 23 0.118 4.903 -2.410 1.00 0.61 H new ATOM 0 HG23 ILE A 23 1.278 4.158 -1.286 1.00 0.61 H new ATOM 0 HD11 ILE A 23 4.527 6.108 0.272 1.00 0.73 H new ATOM 0 HD12 ILE A 23 3.451 4.719 -0.009 1.00 0.73 H new ATOM 0 HD13 ILE A 23 4.639 5.189 -1.248 1.00 0.73 H new ATOM 372 N GLU A 24 1.464 5.896 -5.381 1.00 0.50 N ATOM 373 CA GLU A 24 0.700 5.742 -6.580 1.00 0.53 C ATOM 374 C GLU A 24 1.101 4.531 -7.351 1.00 0.50 C ATOM 375 O GLU A 24 0.246 3.816 -7.870 1.00 0.55 O ATOM 376 CB GLU A 24 0.949 7.010 -7.413 1.00 0.64 C ATOM 377 CG GLU A 24 0.100 7.142 -8.679 1.00 0.95 C ATOM 378 CD GLU A 24 0.166 8.548 -9.258 1.00 1.05 C ATOM 379 OE1 GLU A 24 1.058 9.305 -8.790 1.00 1.62 O ATOM 380 OE2 GLU A 24 -0.626 8.944 -10.154 1.00 1.56 O ATOM 0 H GLU A 24 1.950 6.792 -5.336 1.00 0.50 H new ATOM 0 HA GLU A 24 -0.355 5.611 -6.339 1.00 0.53 H new ATOM 0 HB2 GLU A 24 0.767 7.880 -6.782 1.00 0.64 H new ATOM 0 HB3 GLU A 24 2.001 7.037 -7.697 1.00 0.64 H new ATOM 0 HG2 GLU A 24 0.444 6.425 -9.424 1.00 0.95 H new ATOM 0 HG3 GLU A 24 -0.936 6.891 -8.450 1.00 0.95 H new ATOM 387 N ASN A 25 2.420 4.272 -7.414 1.00 0.51 N ATOM 388 CA ASN A 25 2.916 3.113 -8.089 1.00 0.52 C ATOM 389 C ASN A 25 2.590 1.840 -7.387 1.00 0.47 C ATOM 390 O ASN A 25 2.563 0.766 -7.986 1.00 0.53 O ATOM 391 CB ASN A 25 4.420 3.249 -8.381 1.00 0.64 C ATOM 392 CG ASN A 25 4.786 4.484 -9.193 1.00 1.23 C ATOM 393 OD1 ASN A 25 3.941 5.151 -9.786 1.00 2.13 O ATOM 394 ND2 ASN A 25 6.114 4.665 -9.429 1.00 1.57 N ATOM 0 H ASN A 25 3.140 4.863 -6.999 1.00 0.51 H new ATOM 0 HA ASN A 25 2.394 3.057 -9.044 1.00 0.52 H new ATOM 0 HB2 ASN A 25 4.962 3.275 -7.436 1.00 0.64 H new ATOM 0 HB3 ASN A 25 4.757 2.362 -8.917 1.00 0.64 H new ATOM 0 HD21 ASN A 25 6.421 5.363 -10.107 1.00 1.57 H new ATOM 0 HD22 ASN A 25 6.802 4.103 -8.928 1.00 1.57 H new ATOM 401 N VAL A 26 2.343 1.871 -6.065 1.00 0.45 N ATOM 402 CA VAL A 26 1.949 0.713 -5.325 1.00 0.44 C ATOM 403 C VAL A 26 0.504 0.379 -5.470 1.00 0.40 C ATOM 404 O VAL A 26 0.123 -0.778 -5.640 1.00 0.44 O ATOM 405 CB VAL A 26 2.168 0.995 -3.869 1.00 0.50 C ATOM 406 CG1 VAL A 26 1.730 -0.276 -3.120 1.00 0.60 C ATOM 407 CG2 VAL A 26 3.638 1.239 -3.488 1.00 0.62 C ATOM 0 H VAL A 26 2.418 2.717 -5.500 1.00 0.45 H new ATOM 0 HA VAL A 26 2.539 -0.120 -5.708 1.00 0.44 H new ATOM 0 HB VAL A 26 1.613 1.899 -3.619 1.00 0.50 H new ATOM 0 HG11 VAL A 26 1.867 -0.132 -2.048 1.00 0.60 H new ATOM 0 HG12 VAL A 26 0.679 -0.477 -3.328 1.00 0.60 H new ATOM 0 HG13 VAL A 26 2.334 -1.120 -3.452 1.00 0.60 H new ATOM 0 HG21 VAL A 26 3.709 1.435 -2.418 1.00 0.62 H new ATOM 0 HG22 VAL A 26 4.229 0.357 -3.735 1.00 0.62 H new ATOM 0 HG23 VAL A 26 4.019 2.098 -4.041 1.00 0.62 H new ATOM 417 N LYS A 27 -0.376 1.388 -5.344 1.00 0.40 N ATOM 418 CA LYS A 27 -1.778 1.192 -5.535 1.00 0.41 C ATOM 419 C LYS A 27 -2.188 0.900 -6.937 1.00 0.38 C ATOM 420 O LYS A 27 -3.117 0.168 -7.277 1.00 0.42 O ATOM 421 CB LYS A 27 -2.667 2.292 -4.928 1.00 0.51 C ATOM 422 CG LYS A 27 -2.162 2.884 -3.611 1.00 0.76 C ATOM 423 CD LYS A 27 -3.047 3.982 -3.017 1.00 0.82 C ATOM 424 CE LYS A 27 -3.209 5.218 -3.903 1.00 1.22 C ATOM 425 NZ LYS A 27 -3.955 6.262 -3.165 1.00 1.11 N ATOM 0 H LYS A 27 -0.114 2.345 -5.108 1.00 0.40 H new ATOM 0 HA LYS A 27 -1.956 0.282 -4.962 1.00 0.41 H new ATOM 0 HB2 LYS A 27 -2.768 3.098 -5.655 1.00 0.51 H new ATOM 0 HB3 LYS A 27 -3.664 1.883 -4.765 1.00 0.51 H new ATOM 0 HG2 LYS A 27 -2.066 2.080 -2.881 1.00 0.76 H new ATOM 0 HG3 LYS A 27 -1.163 3.290 -3.771 1.00 0.76 H new ATOM 0 HD2 LYS A 27 -4.033 3.565 -2.814 1.00 0.82 H new ATOM 0 HD3 LYS A 27 -2.628 4.290 -2.059 1.00 0.82 H new ATOM 0 HE2 LYS A 27 -2.231 5.596 -4.199 1.00 1.22 H new ATOM 0 HE3 LYS A 27 -3.740 4.955 -4.818 1.00 1.22 H new ATOM 0 HZ1 LYS A 27 -3.627 7.202 -3.467 1.00 1.11 H new ATOM 0 HZ2 LYS A 27 -4.971 6.169 -3.365 1.00 1.11 H new ATOM 0 HZ3 LYS A 27 -3.791 6.150 -2.144 1.00 1.11 H new ATOM 439 N ALA A 28 -1.352 1.322 -7.902 1.00 0.39 N ATOM 440 CA ALA A 28 -1.499 1.026 -9.293 1.00 0.39 C ATOM 441 C ALA A 28 -1.069 -0.368 -9.593 1.00 0.36 C ATOM 442 O ALA A 28 -1.424 -0.956 -10.614 1.00 0.42 O ATOM 443 CB ALA A 28 -0.739 1.977 -10.233 1.00 0.51 C ATOM 0 H ALA A 28 -0.534 1.898 -7.702 1.00 0.39 H new ATOM 0 HA ALA A 28 -2.564 1.159 -9.486 1.00 0.39 H new ATOM 0 HB1 ALA A 28 -0.907 1.678 -11.267 1.00 0.51 H new ATOM 0 HB2 ALA A 28 -1.097 2.996 -10.087 1.00 0.51 H new ATOM 0 HB3 ALA A 28 0.327 1.932 -10.011 1.00 0.51 H new ATOM 449 N LYS A 29 -0.266 -0.955 -8.688 1.00 0.39 N ATOM 450 CA LYS A 29 0.216 -2.290 -8.866 1.00 0.43 C ATOM 451 C LYS A 29 -0.790 -3.273 -8.373 1.00 0.44 C ATOM 452 O LYS A 29 -1.019 -4.369 -8.883 1.00 0.54 O ATOM 453 CB LYS A 29 1.552 -2.488 -8.130 1.00 0.54 C ATOM 454 CG LYS A 29 2.228 -3.852 -8.284 1.00 0.65 C ATOM 455 CD LYS A 29 3.613 -3.853 -7.631 1.00 1.08 C ATOM 456 CE LYS A 29 4.784 -3.389 -8.499 1.00 1.24 C ATOM 457 NZ LYS A 29 5.310 -4.484 -9.347 1.00 1.44 N ATOM 0 H LYS A 29 0.051 -0.504 -7.830 1.00 0.39 H new ATOM 0 HA LYS A 29 0.379 -2.455 -9.931 1.00 0.43 H new ATOM 0 HB2 LYS A 29 2.247 -1.723 -8.476 1.00 0.54 H new ATOM 0 HB3 LYS A 29 1.385 -2.310 -7.068 1.00 0.54 H new ATOM 0 HG2 LYS A 29 1.607 -4.624 -7.829 1.00 0.65 H new ATOM 0 HG3 LYS A 29 2.320 -4.099 -9.342 1.00 0.65 H new ATOM 0 HD2 LYS A 29 3.572 -3.217 -6.747 1.00 1.08 H new ATOM 0 HD3 LYS A 29 3.826 -4.865 -7.286 1.00 1.08 H new ATOM 0 HE2 LYS A 29 4.462 -2.562 -9.132 1.00 1.24 H new ATOM 0 HE3 LYS A 29 5.581 -3.009 -7.860 1.00 1.24 H new ATOM 0 HZ1 LYS A 29 5.638 -4.094 -10.254 1.00 1.44 H new ATOM 0 HZ2 LYS A 29 6.105 -4.947 -8.862 1.00 1.44 H new ATOM 0 HZ3 LYS A 29 4.557 -5.180 -9.521 1.00 1.44 H new ATOM 471 N ILE A 30 -1.514 -2.914 -7.298 1.00 0.41 N ATOM 472 CA ILE A 30 -2.569 -3.729 -6.782 1.00 0.44 C ATOM 473 C ILE A 30 -3.744 -3.577 -7.685 1.00 0.45 C ATOM 474 O ILE A 30 -4.530 -4.507 -7.857 1.00 0.56 O ATOM 475 CB ILE A 30 -2.981 -3.476 -5.362 1.00 0.45 C ATOM 476 CG1 ILE A 30 -1.793 -3.748 -4.423 1.00 0.52 C ATOM 477 CG2 ILE A 30 -4.075 -4.442 -4.876 1.00 0.56 C ATOM 478 CD1 ILE A 30 -1.965 -3.344 -2.960 1.00 1.32 C ATOM 0 H ILE A 30 -1.365 -2.048 -6.781 1.00 0.41 H new ATOM 0 HA ILE A 30 -2.176 -4.745 -6.757 1.00 0.44 H new ATOM 0 HB ILE A 30 -3.336 -2.446 -5.340 1.00 0.45 H new ATOM 0 HG12 ILE A 30 -1.570 -4.814 -4.457 1.00 0.52 H new ATOM 0 HG13 ILE A 30 -0.921 -3.228 -4.819 1.00 0.52 H new ATOM 0 HG21 ILE A 30 -4.332 -4.210 -3.842 1.00 0.56 H new ATOM 0 HG22 ILE A 30 -4.960 -4.334 -5.503 1.00 0.56 H new ATOM 0 HG23 ILE A 30 -3.709 -5.467 -4.938 1.00 0.56 H new ATOM 0 HD11 ILE A 30 -1.059 -3.589 -2.406 1.00 1.32 H new ATOM 0 HD12 ILE A 30 -2.150 -2.272 -2.898 1.00 1.32 H new ATOM 0 HD13 ILE A 30 -2.809 -3.883 -2.530 1.00 1.32 H new ATOM 490 N GLN A 31 -3.865 -2.495 -8.474 1.00 0.41 N ATOM 491 CA GLN A 31 -4.853 -2.359 -9.499 1.00 0.48 C ATOM 492 C GLN A 31 -4.565 -3.274 -10.639 1.00 0.52 C ATOM 493 O GLN A 31 -5.497 -3.834 -11.214 1.00 0.66 O ATOM 494 CB GLN A 31 -4.969 -0.915 -10.020 1.00 0.52 C ATOM 495 CG GLN A 31 -6.073 -0.772 -11.070 1.00 0.70 C ATOM 496 CD GLN A 31 -6.250 0.679 -11.495 1.00 0.97 C ATOM 497 OE1 GLN A 31 -7.311 1.287 -11.355 1.00 1.70 O ATOM 498 NE2 GLN A 31 -5.120 1.280 -11.955 1.00 1.43 N ATOM 0 H GLN A 31 -3.252 -1.684 -8.395 1.00 0.41 H new ATOM 0 HA GLN A 31 -5.806 -2.628 -9.043 1.00 0.48 H new ATOM 0 HB2 GLN A 31 -5.173 -0.244 -9.186 1.00 0.52 H new ATOM 0 HB3 GLN A 31 -4.016 -0.607 -10.451 1.00 0.52 H new ATOM 0 HG2 GLN A 31 -5.830 -1.381 -11.941 1.00 0.70 H new ATOM 0 HG3 GLN A 31 -7.012 -1.152 -10.667 1.00 0.70 H new ATOM 0 HE21 GLN A 31 -4.260 0.740 -12.057 1.00 1.43 H new ATOM 0 HE22 GLN A 31 -5.132 2.270 -12.198 1.00 1.43 H new ATOM 507 N ASP A 32 -3.294 -3.497 -11.022 1.00 0.50 N ATOM 508 CA ASP A 32 -2.885 -4.463 -11.992 1.00 0.60 C ATOM 509 C ASP A 32 -3.127 -5.848 -11.497 1.00 0.65 C ATOM 510 O ASP A 32 -3.829 -6.596 -12.174 1.00 0.81 O ATOM 511 CB ASP A 32 -1.413 -4.194 -12.349 1.00 0.67 C ATOM 512 CG ASP A 32 -1.014 -4.871 -13.652 1.00 0.91 C ATOM 513 OD1 ASP A 32 -0.834 -6.117 -13.604 1.00 1.51 O ATOM 514 OD2 ASP A 32 -0.915 -4.149 -14.679 1.00 1.55 O ATOM 0 H ASP A 32 -2.510 -2.973 -10.632 1.00 0.50 H new ATOM 0 HA ASP A 32 -3.479 -4.372 -12.902 1.00 0.60 H new ATOM 0 HB2 ASP A 32 -1.250 -3.120 -12.433 1.00 0.67 H new ATOM 0 HB3 ASP A 32 -0.772 -4.551 -11.543 1.00 0.67 H new ATOM 519 N LYS A 33 -2.547 -6.288 -10.366 1.00 0.62 N ATOM 520 CA LYS A 33 -2.544 -7.614 -9.830 1.00 0.73 C ATOM 521 C LYS A 33 -3.931 -8.096 -9.573 1.00 0.69 C ATOM 522 O LYS A 33 -4.390 -9.094 -10.125 1.00 0.83 O ATOM 523 CB LYS A 33 -1.920 -7.555 -8.427 1.00 0.85 C ATOM 524 CG LYS A 33 -1.611 -8.923 -7.814 1.00 1.31 C ATOM 525 CD LYS A 33 -0.439 -8.764 -6.844 1.00 1.71 C ATOM 526 CE LYS A 33 -0.022 -10.097 -6.220 1.00 2.26 C ATOM 527 NZ LYS A 33 0.133 -11.121 -7.277 1.00 2.62 N ATOM 0 H LYS A 33 -2.027 -5.646 -9.767 1.00 0.62 H new ATOM 0 HA LYS A 33 -2.019 -8.254 -10.539 1.00 0.73 H new ATOM 0 HB2 LYS A 33 -0.998 -6.976 -8.477 1.00 0.85 H new ATOM 0 HB3 LYS A 33 -2.598 -7.018 -7.764 1.00 0.85 H new ATOM 0 HG2 LYS A 33 -2.486 -9.311 -7.292 1.00 1.31 H new ATOM 0 HG3 LYS A 33 -1.362 -9.641 -8.595 1.00 1.31 H new ATOM 0 HD2 LYS A 33 0.411 -8.330 -7.371 1.00 1.71 H new ATOM 0 HD3 LYS A 33 -0.715 -8.065 -6.054 1.00 1.71 H new ATOM 0 HE2 LYS A 33 0.916 -9.977 -5.677 1.00 2.26 H new ATOM 0 HE3 LYS A 33 -0.770 -10.419 -5.496 1.00 2.26 H new ATOM 0 HZ1 LYS A 33 0.667 -11.930 -6.901 1.00 2.62 H new ATOM 0 HZ2 LYS A 33 -0.806 -11.441 -7.591 1.00 2.62 H new ATOM 0 HZ3 LYS A 33 0.647 -10.712 -8.084 1.00 2.62 H new ATOM 541 N GLU A 34 -4.661 -7.352 -8.722 1.00 0.63 N ATOM 542 CA GLU A 34 -5.964 -7.665 -8.225 1.00 0.67 C ATOM 543 C GLU A 34 -6.996 -7.037 -9.097 1.00 0.69 C ATOM 544 O GLU A 34 -7.610 -7.795 -9.846 1.00 0.95 O ATOM 545 CB GLU A 34 -6.206 -7.193 -6.781 1.00 0.73 C ATOM 546 CG GLU A 34 -5.231 -7.690 -5.713 1.00 0.83 C ATOM 547 CD GLU A 34 -5.415 -9.169 -5.407 1.00 0.95 C ATOM 548 OE1 GLU A 34 -6.279 -9.525 -4.562 1.00 1.48 O ATOM 549 OE2 GLU A 34 -4.800 -10.098 -5.995 1.00 1.37 O ATOM 0 H GLU A 34 -4.313 -6.466 -8.355 1.00 0.63 H new ATOM 0 HA GLU A 34 -6.035 -8.753 -8.232 1.00 0.67 H new ATOM 0 HB2 GLU A 34 -6.189 -6.103 -6.774 1.00 0.73 H new ATOM 0 HB3 GLU A 34 -7.211 -7.498 -6.489 1.00 0.73 H new ATOM 0 HG2 GLU A 34 -4.209 -7.515 -6.048 1.00 0.83 H new ATOM 0 HG3 GLU A 34 -5.371 -7.112 -4.799 1.00 0.83 H new ATOM 556 N GLY A 35 -7.305 -5.728 -9.117 1.00 0.63 N ATOM 557 CA GLY A 35 -8.248 -5.083 -9.978 1.00 0.68 C ATOM 558 C GLY A 35 -8.725 -3.813 -9.362 1.00 0.76 C ATOM 559 O GLY A 35 -9.299 -3.007 -10.092 1.00 1.12 O ATOM 0 H GLY A 35 -6.859 -5.069 -8.479 1.00 0.63 H new ATOM 0 HA2 GLY A 35 -7.787 -4.876 -10.944 1.00 0.68 H new ATOM 0 HA3 GLY A 35 -9.094 -5.745 -10.164 1.00 0.68 H new ATOM 563 N ILE A 36 -8.459 -3.635 -8.055 1.00 0.70 N ATOM 564 CA ILE A 36 -8.907 -2.596 -7.180 1.00 0.76 C ATOM 565 C ILE A 36 -8.538 -1.229 -7.644 1.00 0.71 C ATOM 566 O ILE A 36 -7.332 -0.993 -7.705 1.00 0.73 O ATOM 567 CB ILE A 36 -8.458 -2.747 -5.756 1.00 0.88 C ATOM 568 CG1 ILE A 36 -8.829 -4.148 -5.242 1.00 0.91 C ATOM 569 CG2 ILE A 36 -9.081 -1.703 -4.814 1.00 1.55 C ATOM 570 CD1 ILE A 36 -8.133 -4.609 -3.962 1.00 1.16 C ATOM 0 H ILE A 36 -7.862 -4.297 -7.559 1.00 0.70 H new ATOM 0 HA ILE A 36 -9.991 -2.710 -7.212 1.00 0.76 H new ATOM 0 HB ILE A 36 -7.378 -2.597 -5.754 1.00 0.88 H new ATOM 0 HG12 ILE A 36 -9.906 -4.176 -5.075 1.00 0.91 H new ATOM 0 HG13 ILE A 36 -8.610 -4.870 -6.029 1.00 0.91 H new ATOM 0 HG21 ILE A 36 -8.717 -1.865 -3.799 1.00 1.55 H new ATOM 0 HG22 ILE A 36 -8.802 -0.702 -5.144 1.00 1.55 H new ATOM 0 HG23 ILE A 36 -10.167 -1.800 -4.830 1.00 1.55 H new ATOM 0 HD11 ILE A 36 -8.477 -5.610 -3.701 1.00 1.16 H new ATOM 0 HD12 ILE A 36 -7.055 -4.625 -4.120 1.00 1.16 H new ATOM 0 HD13 ILE A 36 -8.371 -3.921 -3.151 1.00 1.16 H new ATOM 582 N PRO A 37 -9.381 -0.283 -7.930 1.00 0.75 N ATOM 583 CA PRO A 37 -8.987 1.067 -8.209 1.00 0.79 C ATOM 584 C PRO A 37 -8.259 1.807 -7.140 1.00 0.75 C ATOM 585 O PRO A 37 -8.597 1.612 -5.974 1.00 0.75 O ATOM 586 CB PRO A 37 -10.327 1.713 -8.559 1.00 0.95 C ATOM 587 CG PRO A 37 -11.392 0.977 -7.730 1.00 1.02 C ATOM 588 CD PRO A 37 -10.823 -0.447 -7.825 1.00 0.85 C ATOM 0 HA PRO A 37 -8.228 1.092 -8.991 1.00 0.79 H new ATOM 0 HB2 PRO A 37 -10.319 2.777 -8.324 1.00 0.95 H new ATOM 0 HB3 PRO A 37 -10.535 1.624 -9.625 1.00 0.95 H new ATOM 0 HG2 PRO A 37 -11.452 1.339 -6.704 1.00 1.02 H new ATOM 0 HG3 PRO A 37 -12.391 1.061 -8.157 1.00 1.02 H new ATOM 0 HD2 PRO A 37 -11.088 -1.035 -6.946 1.00 0.85 H new ATOM 0 HD3 PRO A 37 -11.222 -0.972 -8.693 1.00 0.85 H new ATOM 596 N PRO A 38 -7.347 2.698 -7.393 1.00 0.81 N ATOM 597 CA PRO A 38 -6.493 3.344 -6.440 1.00 0.85 C ATOM 598 C PRO A 38 -7.175 4.348 -5.576 1.00 0.89 C ATOM 599 O PRO A 38 -6.618 4.666 -4.527 1.00 0.99 O ATOM 600 CB PRO A 38 -5.249 3.807 -7.195 1.00 1.01 C ATOM 601 CG PRO A 38 -5.780 4.046 -8.617 1.00 1.25 C ATOM 602 CD PRO A 38 -6.900 3.001 -8.744 1.00 0.98 C ATOM 0 HA PRO A 38 -6.175 2.643 -5.668 1.00 0.85 H new ATOM 0 HB2 PRO A 38 -4.829 4.715 -6.763 1.00 1.01 H new ATOM 0 HB3 PRO A 38 -4.462 3.053 -7.179 1.00 1.01 H new ATOM 0 HG2 PRO A 38 -6.158 5.061 -8.742 1.00 1.25 H new ATOM 0 HG3 PRO A 38 -5.004 3.900 -9.368 1.00 1.25 H new ATOM 0 HD2 PRO A 38 -7.723 3.387 -9.346 1.00 0.98 H new ATOM 0 HD3 PRO A 38 -6.536 2.102 -9.241 1.00 0.98 H new ATOM 610 N ASP A 39 -8.364 4.909 -5.863 1.00 0.96 N ATOM 611 CA ASP A 39 -9.118 5.796 -5.032 1.00 1.11 C ATOM 612 C ASP A 39 -9.724 5.026 -3.909 1.00 1.00 C ATOM 613 O ASP A 39 -9.991 5.570 -2.839 1.00 1.14 O ATOM 614 CB ASP A 39 -10.211 6.608 -5.746 1.00 1.39 C ATOM 615 CG ASP A 39 -11.002 5.800 -6.765 1.00 1.73 C ATOM 616 OD1 ASP A 39 -10.449 5.435 -7.837 1.00 2.23 O ATOM 617 OD2 ASP A 39 -12.220 5.557 -6.554 1.00 2.25 O ATOM 0 H ASP A 39 -8.835 4.726 -6.749 1.00 0.96 H new ATOM 0 HA ASP A 39 -8.400 6.536 -4.677 1.00 1.11 H new ATOM 0 HB2 ASP A 39 -10.898 7.010 -5.001 1.00 1.39 H new ATOM 0 HB3 ASP A 39 -9.750 7.459 -6.248 1.00 1.39 H new ATOM 622 N GLN A 40 -9.903 3.698 -4.026 1.00 0.87 N ATOM 623 CA GLN A 40 -10.495 2.857 -3.033 1.00 0.84 C ATOM 624 C GLN A 40 -9.454 2.388 -2.076 1.00 0.67 C ATOM 625 O GLN A 40 -9.771 1.838 -1.023 1.00 0.80 O ATOM 626 CB GLN A 40 -11.137 1.664 -3.762 1.00 0.95 C ATOM 627 CG GLN A 40 -12.265 0.942 -3.021 1.00 1.32 C ATOM 628 CD GLN A 40 -12.413 -0.418 -3.688 1.00 1.48 C ATOM 629 OE1 GLN A 40 -11.926 -1.424 -3.175 1.00 1.70 O ATOM 630 NE2 GLN A 40 -13.169 -0.442 -4.819 1.00 2.02 N ATOM 0 H GLN A 40 -9.619 3.184 -4.860 1.00 0.87 H new ATOM 0 HA GLN A 40 -11.248 3.401 -2.463 1.00 0.84 H new ATOM 0 HB2 GLN A 40 -11.526 2.016 -4.717 1.00 0.95 H new ATOM 0 HB3 GLN A 40 -10.355 0.938 -3.985 1.00 0.95 H new ATOM 0 HG2 GLN A 40 -12.027 0.832 -1.963 1.00 1.32 H new ATOM 0 HG3 GLN A 40 -13.195 1.508 -3.082 1.00 1.32 H new ATOM 0 HE21 GLN A 40 -13.547 0.426 -5.198 1.00 2.02 H new ATOM 0 HE22 GLN A 40 -13.358 -1.328 -5.287 1.00 2.02 H new ATOM 639 N GLN A 41 -8.162 2.461 -2.444 1.00 0.56 N ATOM 640 CA GLN A 41 -7.083 1.898 -1.693 1.00 0.51 C ATOM 641 C GLN A 41 -6.543 3.012 -0.865 1.00 0.49 C ATOM 642 O GLN A 41 -5.893 3.947 -1.333 1.00 0.65 O ATOM 643 CB GLN A 41 -5.998 1.292 -2.598 1.00 0.67 C ATOM 644 CG GLN A 41 -6.325 0.059 -3.443 1.00 0.69 C ATOM 645 CD GLN A 41 -5.168 -0.164 -4.405 1.00 0.56 C ATOM 646 OE1 GLN A 41 -4.081 -0.442 -3.900 1.00 0.66 O ATOM 647 NE2 GLN A 41 -5.275 0.143 -5.726 1.00 0.61 N ATOM 0 H GLN A 41 -7.858 2.930 -3.297 1.00 0.56 H new ATOM 0 HA GLN A 41 -7.431 1.070 -1.075 1.00 0.51 H new ATOM 0 HB2 GLN A 41 -5.665 2.076 -3.279 1.00 0.67 H new ATOM 0 HB3 GLN A 41 -5.148 1.038 -1.964 1.00 0.67 H new ATOM 0 HG2 GLN A 41 -6.466 -0.814 -2.806 1.00 0.69 H new ATOM 0 HG3 GLN A 41 -7.255 0.207 -3.992 1.00 0.69 H new ATOM 0 HE21 GLN A 41 -6.186 0.371 -6.125 1.00 0.61 H new ATOM 0 HE22 GLN A 41 -4.444 0.146 -6.318 1.00 0.61 H new ATOM 656 N ARG A 42 -6.665 2.840 0.463 1.00 0.47 N ATOM 657 CA ARG A 42 -6.100 3.552 1.565 1.00 0.55 C ATOM 658 C ARG A 42 -4.989 2.729 2.119 1.00 0.46 C ATOM 659 O ARG A 42 -5.210 1.615 2.595 1.00 0.52 O ATOM 660 CB ARG A 42 -7.067 4.026 2.663 1.00 0.73 C ATOM 661 CG ARG A 42 -6.469 5.065 3.614 1.00 1.04 C ATOM 662 CD ARG A 42 -7.381 5.454 4.778 1.00 1.28 C ATOM 663 NE ARG A 42 -8.502 6.319 4.311 1.00 1.69 N ATOM 664 CZ ARG A 42 -9.405 6.870 5.173 1.00 2.19 C ATOM 665 NH1 ARG A 42 -9.375 6.638 6.517 1.00 2.34 N ATOM 666 NH2 ARG A 42 -10.444 7.575 4.637 1.00 2.78 N ATOM 0 H ARG A 42 -7.253 2.082 0.809 1.00 0.47 H new ATOM 0 HA ARG A 42 -5.744 4.501 1.163 1.00 0.55 H new ATOM 0 HB2 ARG A 42 -7.955 4.448 2.193 1.00 0.73 H new ATOM 0 HB3 ARG A 42 -7.393 3.163 3.243 1.00 0.73 H new ATOM 0 HG2 ARG A 42 -5.533 4.676 4.016 1.00 1.04 H new ATOM 0 HG3 ARG A 42 -6.224 5.962 3.045 1.00 1.04 H new ATOM 0 HD2 ARG A 42 -7.781 4.555 5.247 1.00 1.28 H new ATOM 0 HD3 ARG A 42 -6.803 5.980 5.538 1.00 1.28 H new ATOM 0 HE ARG A 42 -8.597 6.505 3.313 1.00 1.69 H new ATOM 0 HH11 ARG A 42 -8.657 6.032 6.914 1.00 2.34 H new ATOM 0 HH12 ARG A 42 -10.070 7.071 7.125 1.00 2.34 H new ATOM 0 HH21 ARG A 42 -10.524 7.675 3.625 1.00 2.78 H new ATOM 0 HH22 ARG A 42 -11.140 8.002 5.248 1.00 2.78 H new ATOM 680 N LEU A 43 -3.751 3.254 2.124 1.00 0.46 N ATOM 681 CA LEU A 43 -2.666 2.490 2.657 1.00 0.42 C ATOM 682 C LEU A 43 -2.192 3.067 3.946 1.00 0.43 C ATOM 683 O LEU A 43 -1.852 4.243 4.070 1.00 0.55 O ATOM 684 CB LEU A 43 -1.473 2.478 1.686 1.00 0.55 C ATOM 685 CG LEU A 43 -1.658 1.494 0.518 1.00 0.65 C ATOM 686 CD1 LEU A 43 -0.596 1.699 -0.574 1.00 1.17 C ATOM 687 CD2 LEU A 43 -1.632 -0.013 0.826 1.00 1.12 C ATOM 0 H LEU A 43 -3.505 4.179 1.771 1.00 0.46 H new ATOM 0 HA LEU A 43 -3.037 1.477 2.811 1.00 0.42 H new ATOM 0 HB2 LEU A 43 -1.326 3.482 1.288 1.00 0.55 H new ATOM 0 HB3 LEU A 43 -0.568 2.216 2.234 1.00 0.55 H new ATOM 0 HG LEU A 43 -2.673 1.747 0.213 1.00 0.65 H new ATOM 0 HD11 LEU A 43 -0.761 0.985 -1.381 1.00 1.17 H new ATOM 0 HD12 LEU A 43 -0.669 2.713 -0.966 1.00 1.17 H new ATOM 0 HD13 LEU A 43 0.396 1.544 -0.150 1.00 1.17 H new ATOM 0 HD21 LEU A 43 -1.775 -0.575 -0.097 1.00 1.12 H new ATOM 0 HD22 LEU A 43 -0.671 -0.278 1.267 1.00 1.12 H new ATOM 0 HD23 LEU A 43 -2.431 -0.255 1.526 1.00 1.12 H new ATOM 699 N ILE A 44 -2.243 2.267 5.026 1.00 0.42 N ATOM 700 CA ILE A 44 -1.828 2.694 6.325 1.00 0.46 C ATOM 701 C ILE A 44 -0.508 2.088 6.659 1.00 0.42 C ATOM 702 O ILE A 44 -0.286 0.879 6.636 1.00 0.53 O ATOM 703 CB ILE A 44 -2.816 2.352 7.400 1.00 0.58 C ATOM 704 CG1 ILE A 44 -4.263 2.428 6.883 1.00 1.05 C ATOM 705 CG2 ILE A 44 -2.519 3.313 8.563 1.00 1.38 C ATOM 706 CD1 ILE A 44 -5.288 2.451 8.016 1.00 1.27 C ATOM 0 H ILE A 44 -2.579 1.305 4.996 1.00 0.42 H new ATOM 0 HA ILE A 44 -1.754 3.781 6.288 1.00 0.46 H new ATOM 0 HB ILE A 44 -2.715 1.321 7.739 1.00 0.58 H new ATOM 0 HG12 ILE A 44 -4.381 3.323 6.272 1.00 1.05 H new ATOM 0 HG13 ILE A 44 -4.460 1.573 6.236 1.00 1.05 H new ATOM 0 HG21 ILE A 44 -3.208 3.115 9.384 1.00 1.38 H new ATOM 0 HG22 ILE A 44 -1.495 3.164 8.905 1.00 1.38 H new ATOM 0 HG23 ILE A 44 -2.643 4.342 8.225 1.00 1.38 H new ATOM 0 HD11 ILE A 44 -6.293 2.505 7.597 1.00 1.27 H new ATOM 0 HD12 ILE A 44 -5.192 1.544 8.612 1.00 1.27 H new ATOM 0 HD13 ILE A 44 -5.112 3.321 8.649 1.00 1.27 H new ATOM 718 N PHE A 45 0.504 2.885 7.047 1.00 0.42 N ATOM 719 CA PHE A 45 1.750 2.350 7.505 1.00 0.46 C ATOM 720 C PHE A 45 2.242 3.007 8.749 1.00 0.68 C ATOM 721 O PHE A 45 2.412 4.225 8.780 1.00 1.50 O ATOM 722 CB PHE A 45 2.778 2.528 6.376 1.00 0.56 C ATOM 723 CG PHE A 45 4.155 2.124 6.775 1.00 0.64 C ATOM 724 CD1 PHE A 45 4.255 0.792 7.103 1.00 1.08 C ATOM 725 CD2 PHE A 45 5.275 2.922 6.789 1.00 1.19 C ATOM 726 CE1 PHE A 45 5.485 0.262 7.414 1.00 1.20 C ATOM 727 CE2 PHE A 45 6.508 2.374 7.048 1.00 1.33 C ATOM 728 CZ PHE A 45 6.617 1.041 7.368 1.00 1.02 C ATOM 0 H PHE A 45 0.459 3.904 7.044 1.00 0.42 H new ATOM 0 HA PHE A 45 1.605 1.299 7.753 1.00 0.46 H new ATOM 0 HB2 PHE A 45 2.468 1.939 5.513 1.00 0.56 H new ATOM 0 HB3 PHE A 45 2.788 3.572 6.062 1.00 0.56 H new ATOM 0 HD1 PHE A 45 3.374 0.167 7.116 1.00 1.08 H new ATOM 0 HD2 PHE A 45 5.185 3.981 6.596 1.00 1.19 H new ATOM 0 HE1 PHE A 45 5.563 -0.777 7.697 1.00 1.20 H new ATOM 0 HE2 PHE A 45 7.393 2.991 7.000 1.00 1.33 H new ATOM 0 HZ PHE A 45 7.584 0.610 7.581 1.00 1.02 H new ATOM 738 N ALA A 46 2.563 2.183 9.762 1.00 0.81 N ATOM 739 CA ALA A 46 2.890 2.583 11.095 1.00 0.96 C ATOM 740 C ALA A 46 2.131 3.766 11.589 1.00 0.97 C ATOM 741 O ALA A 46 2.700 4.669 12.198 1.00 1.21 O ATOM 742 CB ALA A 46 4.412 2.747 11.239 1.00 1.20 C ATOM 0 H ALA A 46 2.596 1.171 9.641 1.00 0.81 H new ATOM 0 HA ALA A 46 2.564 1.778 11.753 1.00 0.96 H new ATOM 0 HB1 ALA A 46 4.650 3.052 12.258 1.00 1.20 H new ATOM 0 HB2 ALA A 46 4.902 1.799 11.020 1.00 1.20 H new ATOM 0 HB3 ALA A 46 4.764 3.507 10.541 1.00 1.20 H new ATOM 748 N GLY A 47 0.829 3.928 11.290 1.00 0.99 N ATOM 749 CA GLY A 47 -0.010 4.977 11.782 1.00 1.10 C ATOM 750 C GLY A 47 -0.338 5.997 10.747 1.00 1.03 C ATOM 751 O GLY A 47 -1.478 6.459 10.748 1.00 1.30 O ATOM 0 H GLY A 47 0.334 3.289 10.668 1.00 0.99 H new ATOM 0 HA2 GLY A 47 -0.935 4.545 12.164 1.00 1.10 H new ATOM 0 HA3 GLY A 47 0.484 5.466 12.622 1.00 1.10 H new ATOM 755 N LYS A 48 0.630 6.437 9.925 1.00 0.98 N ATOM 756 CA LYS A 48 0.319 7.359 8.877 1.00 1.05 C ATOM 757 C LYS A 48 -0.438 6.745 7.750 1.00 0.84 C ATOM 758 O LYS A 48 -0.274 5.575 7.409 1.00 0.81 O ATOM 759 CB LYS A 48 1.566 8.070 8.324 1.00 1.42 C ATOM 760 CG LYS A 48 2.111 9.171 9.235 1.00 1.61 C ATOM 761 CD LYS A 48 3.514 9.611 8.808 1.00 1.87 C ATOM 762 CE LYS A 48 4.282 10.330 9.918 1.00 2.22 C ATOM 763 NZ LYS A 48 5.640 10.725 9.483 1.00 2.55 N ATOM 0 H LYS A 48 1.610 6.161 9.982 1.00 0.98 H new ATOM 0 HA LYS A 48 -0.327 8.097 9.353 1.00 1.05 H new ATOM 0 HB2 LYS A 48 2.349 7.330 8.157 1.00 1.42 H new ATOM 0 HB3 LYS A 48 1.324 8.503 7.353 1.00 1.42 H new ATOM 0 HG2 LYS A 48 1.438 10.028 9.214 1.00 1.61 H new ATOM 0 HG3 LYS A 48 2.139 8.812 10.264 1.00 1.61 H new ATOM 0 HD2 LYS A 48 4.081 8.736 8.490 1.00 1.87 H new ATOM 0 HD3 LYS A 48 3.434 10.271 7.944 1.00 1.87 H new ATOM 0 HE2 LYS A 48 3.728 11.216 10.228 1.00 2.22 H new ATOM 0 HE3 LYS A 48 4.355 9.679 10.789 1.00 2.22 H new ATOM 0 HZ1 LYS A 48 6.127 11.209 10.264 1.00 2.55 H new ATOM 0 HZ2 LYS A 48 6.178 9.877 9.212 1.00 2.55 H new ATOM 0 HZ3 LYS A 48 5.570 11.367 8.667 1.00 2.55 H new ATOM 777 N GLN A 49 -1.377 7.486 7.133 1.00 0.84 N ATOM 778 CA GLN A 49 -2.011 7.084 5.916 1.00 0.80 C ATOM 779 C GLN A 49 -1.408 7.745 4.725 1.00 0.72 C ATOM 780 O GLN A 49 -1.410 8.962 4.547 1.00 0.83 O ATOM 781 CB GLN A 49 -3.369 7.807 5.947 1.00 1.03 C ATOM 782 CG GLN A 49 -4.444 7.127 6.797 1.00 1.67 C ATOM 783 CD GLN A 49 -4.324 7.576 8.245 1.00 1.92 C ATOM 784 OE1 GLN A 49 -3.799 6.922 9.145 1.00 2.24 O ATOM 785 NE2 GLN A 49 -4.788 8.849 8.363 1.00 2.48 N ATOM 0 H GLN A 49 -1.703 8.385 7.488 1.00 0.84 H new ATOM 0 HA GLN A 49 -1.980 5.996 5.851 1.00 0.80 H new ATOM 0 HB2 GLN A 49 -3.216 8.819 6.322 1.00 1.03 H new ATOM 0 HB3 GLN A 49 -3.739 7.898 4.926 1.00 1.03 H new ATOM 0 HG2 GLN A 49 -5.433 7.374 6.412 1.00 1.67 H new ATOM 0 HG3 GLN A 49 -4.338 6.044 6.734 1.00 1.67 H new ATOM 0 HE21 GLN A 49 -5.210 9.314 7.560 1.00 2.48 H new ATOM 0 HE22 GLN A 49 -4.714 9.338 9.255 1.00 2.48 H new ATOM 794 N LEU A 50 -0.730 7.004 3.830 1.00 0.69 N ATOM 795 CA LEU A 50 0.228 7.602 2.953 1.00 0.66 C ATOM 796 C LEU A 50 -0.376 8.315 1.793 1.00 0.72 C ATOM 797 O LEU A 50 -1.231 7.736 1.125 1.00 0.90 O ATOM 798 CB LEU A 50 1.135 6.430 2.540 1.00 0.65 C ATOM 799 CG LEU A 50 1.689 5.583 3.697 1.00 0.64 C ATOM 800 CD1 LEU A 50 2.489 4.465 3.005 1.00 0.77 C ATOM 801 CD2 LEU A 50 2.501 6.276 4.804 1.00 0.74 C ATOM 0 H LEU A 50 -0.844 5.997 3.714 1.00 0.69 H new ATOM 0 HA LEU A 50 0.781 8.401 3.447 1.00 0.66 H new ATOM 0 HB2 LEU A 50 0.574 5.777 1.871 1.00 0.65 H new ATOM 0 HB3 LEU A 50 1.974 6.827 1.969 1.00 0.65 H new ATOM 0 HG LEU A 50 0.841 5.244 4.292 1.00 0.64 H new ATOM 0 HD11 LEU A 50 2.923 3.808 3.759 1.00 0.77 H new ATOM 0 HD12 LEU A 50 1.826 3.889 2.360 1.00 0.77 H new ATOM 0 HD13 LEU A 50 3.286 4.905 2.405 1.00 0.77 H new ATOM 0 HD21 LEU A 50 2.816 5.537 5.541 1.00 0.74 H new ATOM 0 HD22 LEU A 50 3.380 6.751 4.368 1.00 0.74 H new ATOM 0 HD23 LEU A 50 1.883 7.032 5.289 1.00 0.74 H new ATOM 813 N GLU A 51 0.185 9.488 1.449 1.00 0.70 N ATOM 814 CA GLU A 51 -0.177 10.347 0.364 1.00 0.76 C ATOM 815 C GLU A 51 0.448 9.855 -0.895 1.00 0.77 C ATOM 816 O GLU A 51 1.515 9.246 -0.835 1.00 1.23 O ATOM 817 CB GLU A 51 0.251 11.810 0.569 1.00 0.88 C ATOM 818 CG GLU A 51 -0.643 12.464 1.626 1.00 1.35 C ATOM 819 CD GLU A 51 -0.372 13.951 1.802 1.00 1.46 C ATOM 820 OE1 GLU A 51 -0.249 14.637 0.754 1.00 1.94 O ATOM 821 OE2 GLU A 51 -0.149 14.439 2.944 1.00 1.89 O ATOM 0 H GLU A 51 0.966 9.869 1.983 1.00 0.70 H new ATOM 0 HA GLU A 51 -1.265 10.324 0.311 1.00 0.76 H new ATOM 0 HB2 GLU A 51 1.294 11.854 0.883 1.00 0.88 H new ATOM 0 HB3 GLU A 51 0.178 12.356 -0.372 1.00 0.88 H new ATOM 0 HG2 GLU A 51 -1.687 12.322 1.348 1.00 1.35 H new ATOM 0 HG3 GLU A 51 -0.496 11.959 2.581 1.00 1.35 H new ATOM 828 N ASP A 52 -0.281 9.943 -2.022 1.00 0.66 N ATOM 829 CA ASP A 52 0.019 9.435 -3.325 1.00 0.65 C ATOM 830 C ASP A 52 1.292 9.765 -4.025 1.00 0.60 C ATOM 831 O ASP A 52 2.029 8.840 -4.364 1.00 0.62 O ATOM 832 CB ASP A 52 -1.168 9.604 -4.288 1.00 0.81 C ATOM 833 CG ASP A 52 -2.532 9.289 -3.692 1.00 0.95 C ATOM 834 OD1 ASP A 52 -3.024 9.993 -2.770 1.00 1.56 O ATOM 835 OD2 ASP A 52 -3.175 8.397 -4.306 1.00 1.44 O ATOM 0 H ASP A 52 -1.180 10.424 -2.016 1.00 0.66 H new ATOM 0 HA ASP A 52 0.211 8.399 -3.046 1.00 0.65 H new ATOM 0 HB2 ASP A 52 -1.177 10.631 -4.653 1.00 0.81 H new ATOM 0 HB3 ASP A 52 -1.009 8.960 -5.153 1.00 0.81 H new ATOM 840 N GLY A 53 1.756 11.022 -4.128 1.00 0.68 N ATOM 841 CA GLY A 53 3.037 11.430 -4.619 1.00 0.73 C ATOM 842 C GLY A 53 4.062 11.631 -3.558 1.00 0.72 C ATOM 843 O GLY A 53 4.582 12.728 -3.361 1.00 0.97 O ATOM 0 H GLY A 53 1.187 11.819 -3.844 1.00 0.68 H new ATOM 0 HA2 GLY A 53 3.400 10.680 -5.322 1.00 0.73 H new ATOM 0 HA3 GLY A 53 2.921 12.359 -5.177 1.00 0.73 H new ATOM 847 N ARG A 54 4.422 10.560 -2.828 1.00 0.64 N ATOM 848 CA ARG A 54 5.524 10.403 -1.930 1.00 0.63 C ATOM 849 C ARG A 54 6.206 9.142 -2.336 1.00 0.59 C ATOM 850 O ARG A 54 5.557 8.268 -2.908 1.00 0.62 O ATOM 851 CB ARG A 54 5.031 10.306 -0.477 1.00 0.69 C ATOM 852 CG ARG A 54 4.429 11.616 0.038 1.00 0.82 C ATOM 853 CD ARG A 54 5.462 12.465 0.781 1.00 1.18 C ATOM 854 NE ARG A 54 4.896 13.791 1.155 1.00 1.50 N ATOM 855 CZ ARG A 54 5.459 14.632 2.072 1.00 2.00 C ATOM 856 NH1 ARG A 54 6.687 14.528 2.659 1.00 2.48 N ATOM 857 NH2 ARG A 54 4.824 15.774 2.467 1.00 2.49 N ATOM 0 H ARG A 54 3.871 9.703 -2.876 1.00 0.64 H new ATOM 0 HA ARG A 54 6.200 11.257 -1.978 1.00 0.63 H new ATOM 0 HB2 ARG A 54 4.284 9.516 -0.404 1.00 0.69 H new ATOM 0 HB3 ARG A 54 5.863 10.018 0.165 1.00 0.69 H new ATOM 0 HG2 ARG A 54 4.027 12.185 -0.800 1.00 0.82 H new ATOM 0 HG3 ARG A 54 3.594 11.395 0.703 1.00 0.82 H new ATOM 0 HD2 ARG A 54 5.791 11.940 1.678 1.00 1.18 H new ATOM 0 HD3 ARG A 54 6.342 12.605 0.153 1.00 1.18 H new ATOM 0 HE ARG A 54 4.034 14.089 0.698 1.00 1.50 H new ATOM 0 HH11 ARG A 54 7.301 13.749 2.422 1.00 2.48 H new ATOM 0 HH12 ARG A 54 6.991 15.230 3.334 1.00 2.48 H new ATOM 0 HH21 ARG A 54 3.912 16.012 2.076 1.00 2.49 H new ATOM 0 HH22 ARG A 54 5.261 16.389 3.153 1.00 2.49 H new ATOM 871 N THR A 55 7.531 9.051 -2.117 1.00 0.63 N ATOM 872 CA THR A 55 8.208 7.836 -2.448 1.00 0.61 C ATOM 873 C THR A 55 8.149 6.889 -1.299 1.00 0.59 C ATOM 874 O THR A 55 7.826 7.269 -0.174 1.00 0.64 O ATOM 875 CB THR A 55 9.613 7.923 -2.964 1.00 0.68 C ATOM 876 OG1 THR A 55 10.480 8.575 -2.048 1.00 0.75 O ATOM 877 CG2 THR A 55 9.536 8.777 -4.241 1.00 0.76 C ATOM 0 H THR A 55 8.116 9.789 -1.725 1.00 0.63 H new ATOM 0 HA THR A 55 7.651 7.478 -3.314 1.00 0.61 H new ATOM 0 HB THR A 55 10.008 6.921 -3.131 1.00 0.68 H new ATOM 0 HG1 THR A 55 11.304 8.054 -1.950 1.00 0.75 H new ATOM 0 HG21 THR A 55 10.533 8.880 -4.670 1.00 0.76 H new ATOM 0 HG22 THR A 55 8.878 8.293 -4.963 1.00 0.76 H new ATOM 0 HG23 THR A 55 9.143 9.763 -3.996 1.00 0.76 H new ATOM 885 N LEU A 56 8.556 5.622 -1.496 1.00 0.58 N ATOM 886 CA LEU A 56 8.700 4.608 -0.498 1.00 0.59 C ATOM 887 C LEU A 56 9.872 4.962 0.350 1.00 0.64 C ATOM 888 O LEU A 56 9.910 4.747 1.561 1.00 0.70 O ATOM 889 CB LEU A 56 8.775 3.167 -1.032 1.00 0.60 C ATOM 890 CG LEU A 56 7.585 2.679 -1.877 1.00 0.63 C ATOM 891 CD1 LEU A 56 7.936 1.311 -2.485 1.00 1.05 C ATOM 892 CD2 LEU A 56 6.304 2.523 -1.042 1.00 1.03 C ATOM 0 H LEU A 56 8.803 5.282 -2.425 1.00 0.58 H new ATOM 0 HA LEU A 56 7.785 4.595 0.094 1.00 0.59 H new ATOM 0 HB2 LEU A 56 9.680 3.074 -1.633 1.00 0.60 H new ATOM 0 HB3 LEU A 56 8.887 2.495 -0.181 1.00 0.60 H new ATOM 0 HG LEU A 56 7.399 3.426 -2.649 1.00 0.63 H new ATOM 0 HD11 LEU A 56 7.100 0.955 -3.086 1.00 1.05 H new ATOM 0 HD12 LEU A 56 8.820 1.409 -3.115 1.00 1.05 H new ATOM 0 HD13 LEU A 56 8.137 0.598 -1.685 1.00 1.05 H new ATOM 0 HD21 LEU A 56 5.492 2.177 -1.682 1.00 1.03 H new ATOM 0 HD22 LEU A 56 6.474 1.797 -0.247 1.00 1.03 H new ATOM 0 HD23 LEU A 56 6.036 3.484 -0.604 1.00 1.03 H new ATOM 904 N SER A 57 10.908 5.648 -0.165 1.00 0.68 N ATOM 905 CA SER A 57 12.034 6.118 0.581 1.00 0.75 C ATOM 906 C SER A 57 11.834 7.279 1.495 1.00 0.76 C ATOM 907 O SER A 57 12.388 7.262 2.593 1.00 0.84 O ATOM 908 CB SER A 57 13.149 6.444 -0.426 1.00 0.84 C ATOM 909 OG SER A 57 12.767 7.230 -1.545 1.00 1.19 O ATOM 0 H SER A 57 10.963 5.887 -1.155 1.00 0.68 H new ATOM 0 HA SER A 57 12.274 5.308 1.270 1.00 0.75 H new ATOM 0 HB2 SER A 57 13.948 6.964 0.103 1.00 0.84 H new ATOM 0 HB3 SER A 57 13.567 5.506 -0.792 1.00 0.84 H new ATOM 0 HG SER A 57 13.546 7.381 -2.120 1.00 1.19 H new ATOM 915 N ASP A 58 11.099 8.306 1.036 1.00 0.75 N ATOM 916 CA ASP A 58 10.561 9.392 1.794 1.00 0.78 C ATOM 917 C ASP A 58 9.920 9.045 3.094 1.00 0.77 C ATOM 918 O ASP A 58 10.302 9.485 4.177 1.00 0.86 O ATOM 919 CB ASP A 58 9.604 10.331 1.041 1.00 0.83 C ATOM 920 CG ASP A 58 9.443 11.685 1.718 1.00 1.23 C ATOM 921 OD1 ASP A 58 10.376 12.501 1.494 1.00 1.86 O ATOM 922 OD2 ASP A 58 8.464 12.092 2.397 1.00 1.90 O ATOM 0 H ASP A 58 10.861 8.382 0.047 1.00 0.75 H new ATOM 0 HA ASP A 58 11.493 9.919 1.998 1.00 0.78 H new ATOM 0 HB2 ASP A 58 9.974 10.480 0.027 1.00 0.83 H new ATOM 0 HB3 ASP A 58 8.627 9.854 0.958 1.00 0.83 H new ATOM 927 N TYR A 59 8.869 8.213 2.991 1.00 0.72 N ATOM 928 CA TYR A 59 8.111 7.743 4.109 1.00 0.73 C ATOM 929 C TYR A 59 8.859 6.729 4.906 1.00 0.76 C ATOM 930 O TYR A 59 8.297 6.170 5.847 1.00 0.89 O ATOM 931 CB TYR A 59 6.777 7.067 3.751 1.00 0.73 C ATOM 932 CG TYR A 59 5.691 8.078 3.600 1.00 0.67 C ATOM 933 CD1 TYR A 59 5.282 8.819 4.683 1.00 0.74 C ATOM 934 CD2 TYR A 59 5.002 8.165 2.413 1.00 0.67 C ATOM 935 CE1 TYR A 59 4.189 9.648 4.580 1.00 0.77 C ATOM 936 CE2 TYR A 59 3.886 8.962 2.313 1.00 0.70 C ATOM 937 CZ TYR A 59 3.510 9.733 3.386 1.00 0.74 C ATOM 938 OH TYR A 59 2.296 10.448 3.313 1.00 0.86 O ATOM 0 H TYR A 59 8.534 7.854 2.097 1.00 0.72 H new ATOM 0 HA TYR A 59 7.921 8.661 4.666 1.00 0.73 H new ATOM 0 HB2 TYR A 59 6.887 6.505 2.824 1.00 0.73 H new ATOM 0 HB3 TYR A 59 6.508 6.351 4.528 1.00 0.73 H new ATOM 0 HD1 TYR A 59 5.820 8.750 5.617 1.00 0.74 H new ATOM 0 HD2 TYR A 59 5.340 7.604 1.554 1.00 0.67 H new ATOM 0 HE1 TYR A 59 3.866 10.229 5.431 1.00 0.77 H new ATOM 0 HE2 TYR A 59 3.310 8.982 1.399 1.00 0.70 H new ATOM 0 HH TYR A 59 2.385 11.178 2.666 1.00 0.86 H new ATOM 948 N ASN A 60 10.126 6.416 4.585 1.00 0.74 N ATOM 949 CA ASN A 60 10.990 5.423 5.145 1.00 0.79 C ATOM 950 C ASN A 60 10.413 4.051 5.189 1.00 0.75 C ATOM 951 O ASN A 60 10.486 3.295 6.156 1.00 0.86 O ATOM 952 CB ASN A 60 11.294 5.808 6.603 1.00 0.95 C ATOM 953 CG ASN A 60 12.553 5.119 7.111 1.00 1.25 C ATOM 954 OD1 ASN A 60 13.415 4.559 6.436 1.00 1.84 O ATOM 955 ND2 ASN A 60 12.658 5.042 8.465 1.00 1.83 N ATOM 0 H ASN A 60 10.601 6.925 3.839 1.00 0.74 H new ATOM 0 HA ASN A 60 11.867 5.398 4.498 1.00 0.79 H new ATOM 0 HB2 ASN A 60 11.414 6.889 6.678 1.00 0.95 H new ATOM 0 HB3 ASN A 60 10.449 5.537 7.236 1.00 0.95 H new ATOM 0 HD21 ASN A 60 13.433 4.532 8.888 1.00 1.83 H new ATOM 0 HD22 ASN A 60 11.961 5.494 9.057 1.00 1.83 H new ATOM 962 N ILE A 61 9.839 3.553 4.079 1.00 0.67 N ATOM 963 CA ILE A 61 9.324 2.225 3.953 1.00 0.65 C ATOM 964 C ILE A 61 10.382 1.369 3.346 1.00 0.66 C ATOM 965 O ILE A 61 10.847 1.565 2.224 1.00 0.75 O ATOM 966 CB ILE A 61 8.052 2.221 3.157 1.00 0.63 C ATOM 967 CG1 ILE A 61 7.037 3.106 3.900 1.00 0.70 C ATOM 968 CG2 ILE A 61 7.534 0.784 2.983 1.00 0.72 C ATOM 969 CD1 ILE A 61 6.012 3.796 3.000 1.00 0.82 C ATOM 0 H ILE A 61 9.729 4.104 3.228 1.00 0.67 H new ATOM 0 HA ILE A 61 9.068 1.820 4.932 1.00 0.65 H new ATOM 0 HB ILE A 61 8.218 2.618 2.155 1.00 0.63 H new ATOM 0 HG12 ILE A 61 6.506 2.493 4.629 1.00 0.70 H new ATOM 0 HG13 ILE A 61 7.580 3.868 4.459 1.00 0.70 H new ATOM 0 HG21 ILE A 61 6.611 0.798 2.404 1.00 0.72 H new ATOM 0 HG22 ILE A 61 8.282 0.188 2.460 1.00 0.72 H new ATOM 0 HG23 ILE A 61 7.341 0.346 3.962 1.00 0.72 H new ATOM 0 HD11 ILE A 61 5.339 4.398 3.610 1.00 0.82 H new ATOM 0 HD12 ILE A 61 6.528 4.439 2.287 1.00 0.82 H new ATOM 0 HD13 ILE A 61 5.437 3.044 2.460 1.00 0.82 H new ATOM 981 N GLN A 62 10.777 0.250 3.979 1.00 0.67 N ATOM 982 CA GLN A 62 11.978 -0.440 3.621 1.00 0.70 C ATOM 983 C GLN A 62 11.543 -1.759 3.082 1.00 0.62 C ATOM 984 O GLN A 62 10.380 -2.008 2.770 1.00 0.64 O ATOM 985 CB GLN A 62 12.973 -0.555 4.787 1.00 0.85 C ATOM 986 CG GLN A 62 13.364 0.816 5.343 1.00 1.27 C ATOM 987 CD GLN A 62 14.667 0.663 6.116 1.00 1.57 C ATOM 988 OE1 GLN A 62 14.772 0.105 7.207 1.00 2.08 O ATOM 989 NE2 GLN A 62 15.703 1.269 5.477 1.00 2.16 N ATOM 0 H GLN A 62 10.260 -0.180 4.746 1.00 0.67 H new ATOM 0 HA GLN A 62 12.540 0.115 2.870 1.00 0.70 H new ATOM 0 HB2 GLN A 62 12.532 -1.157 5.582 1.00 0.85 H new ATOM 0 HB3 GLN A 62 13.868 -1.078 4.450 1.00 0.85 H new ATOM 0 HG2 GLN A 62 13.485 1.534 4.532 1.00 1.27 H new ATOM 0 HG3 GLN A 62 12.579 1.200 5.994 1.00 1.27 H new ATOM 0 HE21 GLN A 62 15.553 1.716 4.572 1.00 2.16 H new ATOM 0 HE22 GLN A 62 16.630 1.277 5.902 1.00 2.16 H new ATOM 998 N LYS A 63 12.474 -2.727 3.009 1.00 0.64 N ATOM 999 CA LYS A 63 12.181 -4.105 2.768 1.00 0.62 C ATOM 1000 C LYS A 63 11.452 -4.759 3.890 1.00 0.59 C ATOM 1001 O LYS A 63 11.724 -4.622 5.081 1.00 0.66 O ATOM 1002 CB LYS A 63 13.448 -4.957 2.577 1.00 0.74 C ATOM 1003 CG LYS A 63 14.506 -4.848 3.677 1.00 0.89 C ATOM 1004 CD LYS A 63 15.750 -5.672 3.338 1.00 1.11 C ATOM 1005 CE LYS A 63 15.480 -7.170 3.180 1.00 1.47 C ATOM 1006 NZ LYS A 63 15.177 -7.920 4.418 1.00 2.12 N ATOM 0 H LYS A 63 13.471 -2.542 3.122 1.00 0.64 H new ATOM 0 HA LYS A 63 11.571 -4.073 1.865 1.00 0.62 H new ATOM 0 HB2 LYS A 63 13.149 -6.002 2.491 1.00 0.74 H new ATOM 0 HB3 LYS A 63 13.909 -4.679 1.629 1.00 0.74 H new ATOM 0 HG2 LYS A 63 14.786 -3.803 3.813 1.00 0.89 H new ATOM 0 HG3 LYS A 63 14.087 -5.191 4.623 1.00 0.89 H new ATOM 0 HD2 LYS A 63 16.184 -5.292 2.413 1.00 1.11 H new ATOM 0 HD3 LYS A 63 16.493 -5.528 4.122 1.00 1.11 H new ATOM 0 HE2 LYS A 63 14.644 -7.295 2.492 1.00 1.47 H new ATOM 0 HE3 LYS A 63 16.351 -7.626 2.709 1.00 1.47 H new ATOM 0 HZ1 LYS A 63 15.813 -8.740 4.492 1.00 2.12 H new ATOM 0 HZ2 LYS A 63 15.315 -7.300 5.242 1.00 2.12 H new ATOM 0 HZ3 LYS A 63 14.190 -8.248 4.392 1.00 2.12 H new ATOM 1020 N GLU A 64 10.469 -5.608 3.541 1.00 0.57 N ATOM 1021 CA GLU A 64 9.761 -6.479 4.428 1.00 0.58 C ATOM 1022 C GLU A 64 8.854 -5.711 5.327 1.00 0.56 C ATOM 1023 O GLU A 64 8.537 -6.059 6.462 1.00 0.70 O ATOM 1024 CB GLU A 64 10.598 -7.636 4.999 1.00 0.72 C ATOM 1025 CG GLU A 64 11.005 -8.581 3.866 1.00 0.96 C ATOM 1026 CD GLU A 64 12.106 -9.586 4.173 1.00 1.18 C ATOM 1027 OE1 GLU A 64 12.969 -9.368 5.066 1.00 1.69 O ATOM 1028 OE2 GLU A 64 12.178 -10.617 3.452 1.00 1.71 O ATOM 0 H GLU A 64 10.148 -5.691 2.576 1.00 0.57 H new ATOM 0 HA GLU A 64 9.061 -7.084 3.851 1.00 0.58 H new ATOM 0 HB2 GLU A 64 11.485 -7.245 5.497 1.00 0.72 H new ATOM 0 HB3 GLU A 64 10.023 -8.178 5.750 1.00 0.72 H new ATOM 0 HG2 GLU A 64 10.120 -9.133 3.549 1.00 0.96 H new ATOM 0 HG3 GLU A 64 11.324 -7.976 3.017 1.00 0.96 H new ATOM 1035 N SER A 65 8.208 -4.655 4.800 1.00 0.51 N ATOM 1036 CA SER A 65 7.421 -3.599 5.357 1.00 0.51 C ATOM 1037 C SER A 65 5.989 -3.998 5.258 1.00 0.43 C ATOM 1038 O SER A 65 5.460 -4.125 4.155 1.00 0.50 O ATOM 1039 CB SER A 65 7.495 -2.221 4.678 1.00 0.65 C ATOM 1040 OG SER A 65 8.797 -1.709 4.919 1.00 1.04 O ATOM 0 H SER A 65 8.254 -4.528 3.789 1.00 0.51 H new ATOM 0 HA SER A 65 7.827 -3.476 6.361 1.00 0.51 H new ATOM 0 HB2 SER A 65 7.307 -2.308 3.608 1.00 0.65 H new ATOM 0 HB3 SER A 65 6.736 -1.551 5.082 1.00 0.65 H new ATOM 0 HG SER A 65 9.311 -1.716 4.085 1.00 1.04 H new ATOM 1046 N THR A 66 5.284 -4.201 6.386 1.00 0.45 N ATOM 1047 CA THR A 66 3.885 -4.489 6.330 1.00 0.45 C ATOM 1048 C THR A 66 3.020 -3.290 6.147 1.00 0.43 C ATOM 1049 O THR A 66 2.824 -2.509 7.078 1.00 0.58 O ATOM 1050 CB THR A 66 3.329 -5.361 7.415 1.00 0.61 C ATOM 1051 OG1 THR A 66 4.013 -6.606 7.416 1.00 0.79 O ATOM 1052 CG2 THR A 66 1.801 -5.537 7.378 1.00 0.78 C ATOM 0 H THR A 66 5.677 -4.166 7.326 1.00 0.45 H new ATOM 0 HA THR A 66 3.847 -5.091 5.422 1.00 0.45 H new ATOM 0 HB THR A 66 3.507 -4.845 8.358 1.00 0.61 H new ATOM 0 HG1 THR A 66 3.652 -7.177 8.126 1.00 0.79 H new ATOM 0 HG21 THR A 66 1.489 -6.182 8.199 1.00 0.78 H new ATOM 0 HG22 THR A 66 1.320 -4.564 7.479 1.00 0.78 H new ATOM 0 HG23 THR A 66 1.510 -5.989 6.430 1.00 0.78 H new ATOM 1060 N LEU A 67 2.532 -3.083 4.910 1.00 0.38 N ATOM 1061 CA LEU A 67 1.593 -2.035 4.663 1.00 0.38 C ATOM 1062 C LEU A 67 0.229 -2.596 4.877 1.00 0.37 C ATOM 1063 O LEU A 67 -0.101 -3.737 4.559 1.00 0.50 O ATOM 1064 CB LEU A 67 1.533 -1.684 3.166 1.00 0.46 C ATOM 1065 CG LEU A 67 2.801 -1.038 2.582 1.00 0.65 C ATOM 1066 CD1 LEU A 67 2.445 -0.263 1.302 1.00 1.40 C ATOM 1067 CD2 LEU A 67 3.705 -0.151 3.452 1.00 1.31 C ATOM 0 H LEU A 67 2.785 -3.635 4.090 1.00 0.38 H new ATOM 0 HA LEU A 67 1.877 -1.191 5.291 1.00 0.38 H new ATOM 0 HB2 LEU A 67 1.320 -2.595 2.606 1.00 0.46 H new ATOM 0 HB3 LEU A 67 0.694 -1.007 3.004 1.00 0.46 H new ATOM 0 HG LEU A 67 3.424 -1.919 2.430 1.00 0.65 H new ATOM 0 HD11 LEU A 67 3.345 0.193 0.891 1.00 1.40 H new ATOM 0 HD12 LEU A 67 2.018 -0.948 0.569 1.00 1.40 H new ATOM 0 HD13 LEU A 67 1.719 0.515 1.538 1.00 1.40 H new ATOM 0 HD21 LEU A 67 4.545 0.208 2.857 1.00 1.31 H new ATOM 0 HD22 LEU A 67 3.133 0.700 3.822 1.00 1.31 H new ATOM 0 HD23 LEU A 67 4.080 -0.730 4.296 1.00 1.31 H new ATOM 1079 N HIS A 68 -0.594 -1.801 5.584 1.00 0.35 N ATOM 1080 CA HIS A 68 -1.908 -2.159 6.021 1.00 0.37 C ATOM 1081 C HIS A 68 -2.878 -1.598 5.038 1.00 0.35 C ATOM 1082 O HIS A 68 -3.085 -0.391 4.919 1.00 0.48 O ATOM 1083 CB HIS A 68 -2.146 -1.619 7.441 1.00 0.49 C ATOM 1084 CG HIS A 68 -1.262 -2.288 8.451 1.00 0.75 C ATOM 1085 ND1 HIS A 68 0.088 -2.001 8.463 1.00 1.35 N ATOM 1086 CD2 HIS A 68 -1.457 -3.192 9.448 1.00 1.48 C ATOM 1087 CE1 HIS A 68 0.678 -2.748 9.436 1.00 1.41 C ATOM 1088 NE2 HIS A 68 -0.238 -3.500 10.018 1.00 1.51 N ATOM 0 H HIS A 68 -0.328 -0.858 5.866 1.00 0.35 H new ATOM 0 HA HIS A 68 -2.033 -3.241 6.067 1.00 0.37 H new ATOM 0 HB2 HIS A 68 -1.965 -0.544 7.455 1.00 0.49 H new ATOM 0 HB3 HIS A 68 -3.190 -1.770 7.716 1.00 0.49 H new ATOM 0 HD2 HIS A 68 -2.411 -3.602 9.746 1.00 1.48 H new ATOM 0 HE1 HIS A 68 1.727 -2.729 9.691 1.00 1.41 H new ATOM 0 HE2 HIS A 68 -0.074 -4.185 10.756 1.00 1.51 H new ATOM 1096 N LEU A 69 -3.479 -2.418 4.158 1.00 0.36 N ATOM 1097 CA LEU A 69 -4.500 -2.024 3.238 1.00 0.38 C ATOM 1098 C LEU A 69 -5.845 -1.846 3.853 1.00 0.41 C ATOM 1099 O LEU A 69 -6.449 -2.798 4.346 1.00 0.56 O ATOM 1100 CB LEU A 69 -4.440 -2.790 1.905 1.00 0.48 C ATOM 1101 CG LEU A 69 -5.492 -2.512 0.818 1.00 0.56 C ATOM 1102 CD1 LEU A 69 -5.298 -1.232 -0.011 1.00 1.01 C ATOM 1103 CD2 LEU A 69 -5.470 -3.701 -0.156 1.00 1.14 C ATOM 0 H LEU A 69 -3.240 -3.407 4.085 1.00 0.36 H new ATOM 0 HA LEU A 69 -4.266 -1.002 2.941 1.00 0.38 H new ATOM 0 HB2 LEU A 69 -3.460 -2.602 1.466 1.00 0.48 H new ATOM 0 HB3 LEU A 69 -4.486 -3.854 2.138 1.00 0.48 H new ATOM 0 HG LEU A 69 -6.433 -2.373 1.350 1.00 0.56 H new ATOM 0 HD11 LEU A 69 -6.101 -1.147 -0.743 1.00 1.01 H new ATOM 0 HD12 LEU A 69 -5.315 -0.365 0.649 1.00 1.01 H new ATOM 0 HD13 LEU A 69 -4.339 -1.275 -0.528 1.00 1.01 H new ATOM 0 HD21 LEU A 69 -6.206 -3.540 -0.944 1.00 1.14 H new ATOM 0 HD22 LEU A 69 -4.478 -3.790 -0.599 1.00 1.14 H new ATOM 0 HD23 LEU A 69 -5.711 -4.617 0.383 1.00 1.14 H new ATOM 1115 N VAL A 70 -6.368 -0.608 3.843 1.00 0.45 N ATOM 1116 CA VAL A 70 -7.698 -0.257 4.236 1.00 0.56 C ATOM 1117 C VAL A 70 -8.431 0.091 2.986 1.00 0.55 C ATOM 1118 O VAL A 70 -7.804 0.771 2.175 1.00 0.58 O ATOM 1119 CB VAL A 70 -7.862 0.810 5.277 1.00 0.77 C ATOM 1120 CG1 VAL A 70 -9.338 1.215 5.431 1.00 1.23 C ATOM 1121 CG2 VAL A 70 -7.331 0.234 6.601 1.00 0.97 C ATOM 0 H VAL A 70 -5.826 0.201 3.540 1.00 0.45 H new ATOM 0 HA VAL A 70 -8.105 -1.124 4.756 1.00 0.56 H new ATOM 0 HB VAL A 70 -7.312 1.705 4.987 1.00 0.77 H new ATOM 0 HG11 VAL A 70 -9.425 1.990 6.193 1.00 1.23 H new ATOM 0 HG12 VAL A 70 -9.712 1.596 4.481 1.00 1.23 H new ATOM 0 HG13 VAL A 70 -9.925 0.346 5.729 1.00 1.23 H new ATOM 0 HG21 VAL A 70 -7.432 0.980 7.389 1.00 0.97 H new ATOM 0 HG22 VAL A 70 -7.904 -0.654 6.867 1.00 0.97 H new ATOM 0 HG23 VAL A 70 -6.280 -0.033 6.486 1.00 0.97 H new ATOM 1131 N LEU A 71 -9.621 -0.433 2.642 1.00 0.73 N ATOM 1132 CA LEU A 71 -10.428 -0.108 1.508 1.00 0.84 C ATOM 1133 C LEU A 71 -11.467 0.877 1.918 1.00 0.85 C ATOM 1134 O LEU A 71 -11.829 1.068 3.078 1.00 1.03 O ATOM 1135 CB LEU A 71 -10.990 -1.336 0.772 1.00 1.26 C ATOM 1136 CG LEU A 71 -9.936 -2.357 0.309 1.00 1.86 C ATOM 1137 CD1 LEU A 71 -10.533 -3.461 -0.580 1.00 1.95 C ATOM 1138 CD2 LEU A 71 -8.840 -1.633 -0.489 1.00 2.78 C ATOM 0 H LEU A 71 -10.058 -1.154 3.216 1.00 0.73 H new ATOM 0 HA LEU A 71 -9.792 0.357 0.755 1.00 0.84 H new ATOM 0 HB2 LEU A 71 -11.699 -1.841 1.428 1.00 1.26 H new ATOM 0 HB3 LEU A 71 -11.549 -0.994 -0.099 1.00 1.26 H new ATOM 0 HG LEU A 71 -9.531 -2.826 1.205 1.00 1.86 H new ATOM 0 HD11 LEU A 71 -9.746 -4.154 -0.878 1.00 1.95 H new ATOM 0 HD12 LEU A 71 -11.300 -4.001 -0.024 1.00 1.95 H new ATOM 0 HD13 LEU A 71 -10.977 -3.012 -1.469 1.00 1.95 H new ATOM 0 HD21 LEU A 71 -8.092 -2.355 -0.818 1.00 2.78 H new ATOM 0 HD22 LEU A 71 -9.283 -1.148 -1.359 1.00 2.78 H new ATOM 0 HD23 LEU A 71 -8.366 -0.882 0.143 1.00 2.78 H new ATOM 1150 N ARG A 72 -11.989 1.530 0.864 1.00 0.92 N ATOM 1151 CA ARG A 72 -13.074 2.459 0.928 1.00 1.10 C ATOM 1152 C ARG A 72 -14.258 1.618 0.598 1.00 1.35 C ATOM 1153 O ARG A 72 -14.409 1.327 -0.587 1.00 1.56 O ATOM 1154 CB ARG A 72 -13.038 3.638 -0.059 1.00 1.34 C ATOM 1155 CG ARG A 72 -14.103 4.689 0.265 1.00 1.65 C ATOM 1156 CD ARG A 72 -14.169 5.886 -0.684 1.00 1.99 C ATOM 1157 NE ARG A 72 -14.291 5.352 -2.069 1.00 2.54 N ATOM 1158 CZ ARG A 72 -13.572 5.808 -3.136 1.00 2.98 C ATOM 1159 NH1 ARG A 72 -13.090 7.082 -3.235 1.00 2.89 N ATOM 1160 NH2 ARG A 72 -13.587 5.113 -4.310 1.00 3.75 N ATOM 0 H ARG A 72 -11.634 1.402 -0.084 1.00 0.92 H new ATOM 0 HA ARG A 72 -13.060 2.941 1.905 1.00 1.10 H new ATOM 0 HB2 ARG A 72 -12.052 4.102 -0.034 1.00 1.34 H new ATOM 0 HB3 ARG A 72 -13.191 3.267 -1.073 1.00 1.34 H new ATOM 0 HG2 ARG A 72 -15.078 4.201 0.272 1.00 1.65 H new ATOM 0 HG3 ARG A 72 -13.925 5.059 1.275 1.00 1.65 H new ATOM 0 HD2 ARG A 72 -15.021 6.521 -0.441 1.00 1.99 H new ATOM 0 HD3 ARG A 72 -13.275 6.502 -0.588 1.00 1.99 H new ATOM 0 HE ARG A 72 -14.956 4.596 -2.231 1.00 2.54 H new ATOM 0 HH11 ARG A 72 -13.261 7.752 -2.485 1.00 2.89 H new ATOM 0 HH12 ARG A 72 -12.559 7.364 -4.059 1.00 2.89 H new ATOM 0 HH21 ARG A 72 -14.134 4.256 -4.388 1.00 3.75 H new ATOM 0 HH22 ARG A 72 -13.051 5.451 -5.109 1.00 3.75 H new ATOM 1174 N LEU A 73 -15.048 1.115 1.564 1.00 1.54 N ATOM 1175 CA LEU A 73 -16.266 0.471 1.180 1.00 1.93 C ATOM 1176 C LEU A 73 -17.372 1.458 1.329 1.00 2.13 C ATOM 1177 O LEU A 73 -17.383 2.372 2.151 1.00 2.57 O ATOM 1178 CB LEU A 73 -16.555 -0.734 2.092 1.00 2.23 C ATOM 1179 CG LEU A 73 -15.475 -1.817 1.933 1.00 2.50 C ATOM 1180 CD1 LEU A 73 -15.664 -2.807 3.094 1.00 2.79 C ATOM 1181 CD2 LEU A 73 -15.333 -2.523 0.573 1.00 3.14 C ATOM 0 H LEU A 73 -14.858 1.150 2.565 1.00 1.54 H new ATOM 0 HA LEU A 73 -16.182 0.119 0.152 1.00 1.93 H new ATOM 0 HB2 LEU A 73 -16.597 -0.407 3.131 1.00 2.23 H new ATOM 0 HB3 LEU A 73 -17.532 -1.152 1.850 1.00 2.23 H new ATOM 0 HG LEU A 73 -14.518 -1.297 1.966 1.00 2.50 H new ATOM 0 HD11 LEU A 73 -14.917 -3.597 3.023 1.00 2.79 H new ATOM 0 HD12 LEU A 73 -15.549 -2.282 4.042 1.00 2.79 H new ATOM 0 HD13 LEU A 73 -16.661 -3.244 3.041 1.00 2.79 H new ATOM 0 HD21 LEU A 73 -14.529 -3.257 0.626 1.00 3.14 H new ATOM 0 HD22 LEU A 73 -16.268 -3.026 0.325 1.00 3.14 H new ATOM 0 HD23 LEU A 73 -15.102 -1.787 -0.197 1.00 3.14 H new ATOM 1193 N ARG A 74 -18.368 1.304 0.438 1.00 2.32 N ATOM 1194 CA ARG A 74 -19.616 2.002 0.470 1.00 2.55 C ATOM 1195 C ARG A 74 -20.577 1.273 1.345 1.00 2.58 C ATOM 1196 O ARG A 74 -20.720 0.061 1.197 1.00 3.08 O ATOM 1197 CB ARG A 74 -20.127 2.211 -0.966 1.00 3.29 C ATOM 1198 CG ARG A 74 -19.252 3.021 -1.924 1.00 4.01 C ATOM 1199 CD ARG A 74 -19.012 4.432 -1.380 1.00 4.67 C ATOM 1200 NE ARG A 74 -18.025 5.033 -2.320 1.00 5.36 N ATOM 1201 CZ ARG A 74 -17.726 6.356 -2.160 1.00 6.04 C ATOM 1202 NH1 ARG A 74 -17.875 7.061 -1.002 1.00 6.20 N ATOM 1203 NH2 ARG A 74 -16.986 6.929 -3.154 1.00 6.80 N ATOM 0 H ARG A 74 -18.298 0.657 -0.347 1.00 2.32 H new ATOM 0 HA ARG A 74 -19.493 2.994 0.905 1.00 2.55 H new ATOM 0 HB2 ARG A 74 -20.289 1.229 -1.410 1.00 3.29 H new ATOM 0 HB3 ARG A 74 -21.100 2.699 -0.908 1.00 3.29 H new ATOM 0 HG2 ARG A 74 -18.298 2.515 -2.068 1.00 4.01 H new ATOM 0 HG3 ARG A 74 -19.732 3.080 -2.901 1.00 4.01 H new ATOM 0 HD2 ARG A 74 -19.936 5.009 -1.353 1.00 4.67 H new ATOM 0 HD3 ARG A 74 -18.624 4.404 -0.362 1.00 4.67 H new ATOM 0 HE ARG A 74 -17.589 4.477 -3.056 1.00 5.36 H new ATOM 0 HH11 ARG A 74 -18.235 6.600 -0.167 1.00 6.20 H new ATOM 0 HH12 ARG A 74 -17.626 8.050 -0.971 1.00 6.20 H new ATOM 0 HH21 ARG A 74 -16.690 6.372 -3.956 1.00 6.80 H new ATOM 0 HH22 ARG A 74 -16.729 7.914 -3.095 1.00 6.80 H new ATOM 1217 N GLY A 75 -21.121 1.955 2.368 1.00 2.73 N ATOM 1218 CA GLY A 75 -21.959 1.360 3.362 1.00 3.22 C ATOM 1219 C GLY A 75 -21.511 1.809 4.710 1.00 3.16 C ATOM 1220 O GLY A 75 -22.011 2.852 5.130 1.00 3.57 O ATOM 0 H GLY A 75 -20.973 2.954 2.508 1.00 2.73 H new ATOM 0 HA2 GLY A 75 -22.998 1.645 3.197 1.00 3.22 H new ATOM 0 HA3 GLY A 75 -21.911 0.273 3.293 1.00 3.22 H new ATOM 1224 N GLY A 76 -20.555 1.099 5.335 1.00 3.14 N ATOM 1225 CA GLY A 76 -19.989 1.409 6.611 1.00 3.37 C ATOM 1226 C GLY A 76 -18.481 1.588 6.503 1.00 3.48 C ATOM 1227 O GLY A 76 -18.071 2.678 6.023 1.00 3.87 O ATOM 1228 OXT GLY A 76 -17.734 0.776 7.111 1.00 3.70 O ATOM 0 H GLY A 76 -20.153 0.257 4.923 1.00 3.14 H new ATOM 0 HA2 GLY A 76 -20.441 2.320 7.003 1.00 3.37 H new ATOM 0 HA3 GLY A 76 -20.216 0.611 7.318 1.00 3.37 H new TER 1232 GLY A 76