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 -21:sc= 1.63 USER MOD Set 1.2: A 57 SER OG : rot -42:sc= 0.447 USER MOD Single : A 1 MET CE :methyl 170:sc= -0.0225 (180deg=-0.295) USER MOD Single : A 1 MET N :NH3+ 166:sc= 2.37 (180deg=1.93) USER MOD Single : A 2 GLN : amide:sc=-0.00573 X(o=-0.0057,f=-0.15) 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+ -172:sc= 0.711 (180deg=0.654) USER MOD Single : A 12 THR OG1 : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot -86:sc= 0.306 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= -0.121 K(o=-0.12,f=-1.7!) USER MOD Single : A 27 LYS NZ :NH3+ -156:sc= 2.12 (180deg=1.51) USER MOD Single : A 29 LYS NZ :NH3+ 159:sc= 0.228 (180deg=0.11) USER MOD Single : A 31 GLN : amide:sc= 0 X(o=0,f=-0.1) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 GLN : amide:sc= -0.168 K(o=-0.17,f=-1.1) USER MOD Single : A 41 GLN : amide:sc= 0.883 K(o=0.88,f=-2.8) USER MOD Single : A 48 LYS NZ :NH3+ -114:sc= 0 (180deg=-0.136) USER MOD Single : A 49 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 59 TYR OH : rot 30:sc= 0.365 USER MOD Single : A 60 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 62 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 63 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 65 SER OG : rot 60:sc= 1.27 USER MOD Single : A 66 THR OG1 : rot 180:sc= 0 USER MOD Single : A 68 HIS : no HE2:sc= 0.0268 X(o=0.027,f=-0.15) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 11.962 -7.367 -4.436 1.00 9.67 N ATOM 2 CA MET A 1 11.927 -7.640 -3.020 1.00 10.38 C ATOM 3 C MET A 1 10.416 -7.835 -2.561 1.00 9.62 C ATOM 4 O MET A 1 9.536 -7.386 -3.225 1.00 9.62 O ATOM 5 CB MET A 1 12.573 -6.518 -2.208 1.00 13.77 C ATOM 6 CG MET A 1 11.840 -5.181 -2.451 1.00 16.29 C ATOM 7 SD MET A 1 12.545 -3.710 -1.566 1.00 17.17 S ATOM 8 CE MET A 1 11.017 -2.886 -1.169 1.00 16.11 C ATOM 0 H1 MET A 1 12.903 -7.008 -4.697 1.00 9.67 H new ATOM 0 H2 MET A 1 11.766 -8.242 -4.963 1.00 9.67 H new ATOM 0 H3 MET A 1 11.242 -6.654 -4.670 1.00 9.67 H new ATOM 0 HA MET A 1 12.498 -8.550 -2.836 1.00 10.38 H new ATOM 0 HB2 MET A 1 12.545 -6.767 -1.147 1.00 13.77 H new ATOM 0 HB3 MET A 1 13.623 -6.419 -2.485 1.00 13.77 H new ATOM 0 HG2 MET A 1 11.843 -4.975 -3.521 1.00 16.29 H new ATOM 0 HG3 MET A 1 10.798 -5.298 -2.152 1.00 16.29 H new ATOM 0 HE1 MET A 1 11.215 -2.065 -0.479 1.00 16.11 H new ATOM 0 HE2 MET A 1 10.568 -2.493 -2.081 1.00 16.11 H new ATOM 0 HE3 MET A 1 10.332 -3.594 -0.703 1.00 16.11 H new ATOM 20 N GLN A 2 10.151 -8.646 -1.514 1.00 9.27 N ATOM 21 CA GLN A 2 8.843 -9.051 -1.107 1.00 9.07 C ATOM 22 C GLN A 2 8.383 -8.155 -0.012 1.00 8.72 C ATOM 23 O GLN A 2 9.118 -7.851 0.909 1.00 8.22 O ATOM 24 CB GLN A 2 8.841 -10.509 -0.608 1.00 14.46 C ATOM 25 CG GLN A 2 7.532 -10.983 -0.083 1.00 17.01 C ATOM 26 CD GLN A 2 7.418 -12.550 -0.012 1.00 20.10 C ATOM 27 OE1 GLN A 2 7.391 -13.132 1.112 1.00 21.89 O ATOM 28 NE2 GLN A 2 7.400 -13.209 -1.219 1.00 19.49 N ATOM 0 H GLN A 2 10.888 -9.035 -0.926 1.00 9.27 H new ATOM 0 HA GLN A 2 8.173 -8.984 -1.964 1.00 9.07 H new ATOM 0 HB2 GLN A 2 9.146 -11.160 -1.427 1.00 14.46 H new ATOM 0 HB3 GLN A 2 9.591 -10.612 0.177 1.00 14.46 H new ATOM 0 HG2 GLN A 2 7.377 -10.569 0.914 1.00 17.01 H new ATOM 0 HG3 GLN A 2 6.733 -10.596 -0.716 1.00 17.01 H new ATOM 0 HE21 GLN A 2 7.424 -12.679 -2.090 1.00 19.49 H new ATOM 0 HE22 GLN A 2 7.363 -14.228 -1.243 1.00 19.49 H new ATOM 37 N ILE A 3 7.095 -7.696 -0.077 1.00 5.87 N ATOM 38 CA ILE A 3 6.372 -7.044 0.999 1.00 5.07 C ATOM 39 C ILE A 3 4.956 -7.536 1.128 1.00 4.01 C ATOM 40 O ILE A 3 4.377 -8.198 0.303 1.00 4.61 O ATOM 41 CB ILE A 3 6.351 -5.503 0.795 1.00 6.55 C ATOM 42 CG1 ILE A 3 5.777 -5.163 -0.599 1.00 4.72 C ATOM 43 CG2 ILE A 3 7.799 -4.999 0.879 1.00 5.58 C ATOM 44 CD1 ILE A 3 5.362 -3.656 -0.609 1.00 10.83 C ATOM 0 H ILE A 3 6.534 -7.786 -0.924 1.00 5.87 H new ATOM 0 HA ILE A 3 6.904 -7.295 1.917 1.00 5.07 H new ATOM 0 HB ILE A 3 5.729 -5.032 1.556 1.00 6.55 H new ATOM 0 HG12 ILE A 3 6.520 -5.357 -1.372 1.00 4.72 H new ATOM 0 HG13 ILE A 3 4.916 -5.795 -0.819 1.00 4.72 H new ATOM 0 HG21 ILE A 3 7.817 -3.918 0.739 1.00 5.58 H new ATOM 0 HG22 ILE A 3 8.214 -5.245 1.856 1.00 5.58 H new ATOM 0 HG23 ILE A 3 8.396 -5.475 0.101 1.00 5.58 H new ATOM 0 HD11 ILE A 3 4.954 -3.397 -1.586 1.00 10.83 H new ATOM 0 HD12 ILE A 3 4.607 -3.482 0.157 1.00 10.83 H new ATOM 0 HD13 ILE A 3 6.235 -3.037 -0.405 1.00 10.83 H new ATOM 56 N PHE A 4 4.354 -7.167 2.286 1.00 4.55 N ATOM 57 CA PHE A 4 3.083 -7.665 2.765 1.00 4.68 C ATOM 58 C PHE A 4 2.210 -6.409 2.994 1.00 5.30 C ATOM 59 O PHE A 4 2.610 -5.528 3.746 1.00 5.58 O ATOM 60 CB PHE A 4 3.187 -8.385 4.145 1.00 4.83 C ATOM 61 CG PHE A 4 4.272 -9.481 4.030 1.00 7.97 C ATOM 62 CD1 PHE A 4 4.150 -10.556 3.078 1.00 6.69 C ATOM 63 CD2 PHE A 4 5.420 -9.522 4.849 1.00 8.34 C ATOM 64 CE1 PHE A 4 5.122 -11.545 2.857 1.00 9.10 C ATOM 65 CE2 PHE A 4 6.434 -10.446 4.628 1.00 10.61 C ATOM 66 CZ PHE A 4 6.297 -11.429 3.631 1.00 8.90 C ATOM 0 H PHE A 4 4.773 -6.488 2.921 1.00 4.55 H new ATOM 0 HA PHE A 4 2.691 -8.381 2.042 1.00 4.68 H new ATOM 0 HB2 PHE A 4 3.446 -7.673 4.928 1.00 4.83 H new ATOM 0 HB3 PHE A 4 2.228 -8.825 4.419 1.00 4.83 H new ATOM 0 HD1 PHE A 4 3.244 -10.605 2.491 1.00 6.69 H new ATOM 0 HD2 PHE A 4 5.513 -8.820 5.665 1.00 8.34 H new ATOM 0 HE1 PHE A 4 4.980 -12.342 2.142 1.00 9.10 H new ATOM 0 HE2 PHE A 4 7.333 -10.409 5.225 1.00 10.61 H new ATOM 0 HZ PHE A 4 7.113 -12.114 3.453 1.00 8.90 H new ATOM 76 N VAL A 5 1.021 -6.409 2.487 1.00 4.44 N ATOM 77 CA VAL A 5 0.007 -5.357 2.661 1.00 3.87 C ATOM 78 C VAL A 5 -1.092 -5.927 3.541 1.00 4.93 C ATOM 79 O VAL A 5 -1.697 -6.935 3.189 1.00 6.84 O ATOM 80 CB VAL A 5 -0.639 -4.919 1.317 1.00 2.99 C ATOM 81 CG1 VAL A 5 -1.680 -3.824 1.574 1.00 5.28 C ATOM 82 CG2 VAL A 5 0.470 -4.390 0.394 1.00 9.13 C ATOM 0 H VAL A 5 0.688 -7.176 1.903 1.00 4.44 H new ATOM 0 HA VAL A 5 0.493 -4.484 3.097 1.00 3.87 H new ATOM 0 HB VAL A 5 -1.138 -5.766 0.846 1.00 2.99 H new ATOM 0 HG11 VAL A 5 -2.130 -3.521 0.629 1.00 5.28 H new ATOM 0 HG12 VAL A 5 -2.455 -4.207 2.238 1.00 5.28 H new ATOM 0 HG13 VAL A 5 -1.197 -2.964 2.038 1.00 5.28 H new ATOM 0 HG21 VAL A 5 0.035 -4.078 -0.555 1.00 9.13 H new ATOM 0 HG22 VAL A 5 0.961 -3.539 0.866 1.00 9.13 H new ATOM 0 HG23 VAL A 5 1.202 -5.178 0.216 1.00 9.13 H new ATOM 92 N LYS A 6 -1.388 -5.330 4.684 1.00 6.04 N ATOM 93 CA LYS A 6 -2.074 -6.006 5.813 1.00 6.12 C ATOM 94 C LYS A 6 -3.339 -5.262 6.207 1.00 6.57 C ATOM 95 O LYS A 6 -3.273 -4.054 6.411 1.00 5.76 O ATOM 96 CB LYS A 6 -1.136 -6.195 7.056 1.00 7.45 C ATOM 97 CG LYS A 6 -1.812 -6.848 8.226 1.00 11.12 C ATOM 98 CD LYS A 6 -0.896 -7.002 9.439 1.00 14.54 C ATOM 99 CE LYS A 6 -1.703 -7.442 10.662 1.00 18.84 C ATOM 100 NZ LYS A 6 -1.001 -7.332 11.930 1.00 20.55 N ATOM 0 H LYS A 6 -1.164 -4.353 4.873 1.00 6.04 H new ATOM 0 HA LYS A 6 -2.349 -7.001 5.462 1.00 6.12 H new ATOM 0 HB2 LYS A 6 -0.275 -6.796 6.763 1.00 7.45 H new ATOM 0 HB3 LYS A 6 -0.755 -5.221 7.364 1.00 7.45 H new ATOM 0 HG2 LYS A 6 -2.684 -6.259 8.509 1.00 11.12 H new ATOM 0 HG3 LYS A 6 -2.175 -7.831 7.926 1.00 11.12 H new ATOM 0 HD2 LYS A 6 -0.118 -7.735 9.225 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -0.394 -6.057 9.647 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -2.612 -6.843 10.714 1.00 18.84 H new ATOM 0 HE3 LYS A 6 -2.011 -8.478 10.522 1.00 18.84 H new ATOM 0 HZ1 LYS A 6 -1.623 -7.651 12.700 1.00 20.55 H new ATOM 0 HZ2 LYS A 6 -0.147 -7.925 11.907 1.00 20.55 H new ATOM 0 HZ3 LYS A 6 -0.730 -6.341 12.092 1.00 20.55 H new ATOM 114 N THR A 7 -4.527 -5.926 6.308 1.00 7.41 N ATOM 115 CA THR A 7 -5.783 -5.235 6.570 1.00 7.48 C ATOM 116 C THR A 7 -6.191 -5.508 7.976 1.00 8.75 C ATOM 117 O THR A 7 -5.656 -6.410 8.698 1.00 8.58 O ATOM 118 CB THR A 7 -6.974 -5.590 5.682 1.00 9.61 C ATOM 119 OG1 THR A 7 -7.572 -6.868 5.941 1.00 11.78 O ATOM 120 CG2 THR A 7 -6.558 -5.619 4.224 1.00 9.17 C ATOM 0 H THR A 7 -4.620 -6.937 6.209 1.00 7.41 H new ATOM 0 HA THR A 7 -5.558 -4.190 6.355 1.00 7.48 H new ATOM 0 HB THR A 7 -7.704 -4.814 5.911 1.00 9.61 H new ATOM 0 HG1 THR A 7 -8.324 -7.007 5.328 1.00 11.78 H new ATOM 0 HG21 THR A 7 -7.418 -5.874 3.605 1.00 9.17 H new ATOM 0 HG22 THR A 7 -6.180 -4.639 3.934 1.00 9.17 H new ATOM 0 HG23 THR A 7 -5.776 -6.366 4.083 1.00 9.17 H new ATOM 128 N LEU A 8 -7.058 -4.601 8.514 1.00 9.84 N ATOM 129 CA LEU A 8 -7.475 -4.549 9.860 1.00 14.15 C ATOM 130 C LEU A 8 -8.367 -5.685 10.311 1.00 17.37 C ATOM 131 O LEU A 8 -8.172 -6.265 11.364 1.00 17.01 O ATOM 132 CB LEU A 8 -8.297 -3.289 10.193 1.00 16.63 C ATOM 133 CG LEU A 8 -7.438 -2.040 10.180 1.00 18.88 C ATOM 134 CD1 LEU A 8 -8.350 -0.790 10.047 1.00 19.31 C ATOM 135 CD2 LEU A 8 -6.581 -2.035 11.482 1.00 18.59 C ATOM 0 H LEU A 8 -7.482 -3.865 7.949 1.00 9.84 H new ATOM 0 HA LEU A 8 -6.513 -4.584 10.372 1.00 14.15 H new ATOM 0 HB2 LEU A 8 -9.107 -3.181 9.471 1.00 16.63 H new ATOM 0 HB3 LEU A 8 -8.758 -3.404 11.174 1.00 16.63 H new ATOM 0 HG LEU A 8 -6.759 -2.022 9.328 1.00 18.88 H new ATOM 0 HD11 LEU A 8 -7.735 0.110 10.037 1.00 19.31 H new ATOM 0 HD12 LEU A 8 -8.918 -0.851 9.119 1.00 19.31 H new ATOM 0 HD13 LEU A 8 -9.038 -0.750 10.891 1.00 19.31 H new ATOM 0 HD21 LEU A 8 -5.951 -1.145 11.500 1.00 18.59 H new ATOM 0 HD22 LEU A 8 -7.239 -2.031 12.351 1.00 18.59 H new ATOM 0 HD23 LEU A 8 -5.952 -2.925 11.507 1.00 18.59 H new ATOM 147 N THR A 9 -9.428 -6.110 9.496 1.00 18.33 N ATOM 148 CA THR A 9 -10.438 -7.100 9.768 1.00 19.24 C ATOM 149 C THR A 9 -9.884 -8.448 9.537 1.00 19.48 C ATOM 150 O THR A 9 -10.438 -9.468 9.963 1.00 23.14 O ATOM 151 CB THR A 9 -11.794 -7.027 8.994 1.00 18.97 C ATOM 152 OG1 THR A 9 -11.621 -6.974 7.586 1.00 20.24 O ATOM 153 CG2 THR A 9 -12.454 -5.712 9.514 1.00 19.70 C ATOM 0 H THR A 9 -9.559 -5.701 8.571 1.00 18.33 H new ATOM 0 HA THR A 9 -10.696 -6.879 10.804 1.00 19.24 H new ATOM 0 HB THR A 9 -12.399 -7.917 9.169 1.00 18.97 H new ATOM 0 HG1 THR A 9 -12.498 -6.931 7.150 1.00 20.24 H new ATOM 0 HG21 THR A 9 -13.418 -5.571 9.026 1.00 19.70 H new ATOM 0 HG22 THR A 9 -12.599 -5.780 10.592 1.00 19.70 H new ATOM 0 HG23 THR A 9 -11.806 -4.865 9.288 1.00 19.70 H new ATOM 161 N GLY A 10 -8.668 -8.582 8.871 1.00 19.43 N ATOM 162 CA GLY A 10 -7.905 -9.808 8.762 1.00 18.74 C ATOM 163 C GLY A 10 -7.610 -10.340 7.383 1.00 17.62 C ATOM 164 O GLY A 10 -8.112 -11.372 6.979 1.00 19.74 O ATOM 0 H GLY A 10 -8.219 -7.797 8.400 1.00 19.43 H new ATOM 0 HA2 GLY A 10 -6.953 -9.655 9.271 1.00 18.74 H new ATOM 0 HA3 GLY A 10 -8.439 -10.583 9.311 1.00 18.74 H new ATOM 168 N LYS A 11 -6.716 -9.695 6.634 1.00 13.56 N ATOM 169 CA LYS A 11 -6.126 -10.296 5.434 1.00 11.91 C ATOM 170 C LYS A 11 -4.736 -9.791 5.281 1.00 10.18 C ATOM 171 O LYS A 11 -4.510 -8.662 5.706 1.00 9.10 O ATOM 172 CB LYS A 11 -6.795 -9.982 4.078 1.00 13.43 C ATOM 173 CG LYS A 11 -6.417 -10.846 2.901 1.00 16.69 C ATOM 174 CD LYS A 11 -7.309 -10.757 1.632 1.00 17.92 C ATOM 175 CE LYS A 11 -8.749 -11.254 1.896 1.00 20.81 C ATOM 176 NZ LYS A 11 -9.444 -11.354 0.602 1.00 21.93 N ATOM 0 H LYS A 11 -6.382 -8.753 6.837 1.00 13.56 H new ATOM 0 HA LYS A 11 -6.237 -11.365 5.616 1.00 11.91 H new ATOM 0 HB2 LYS A 11 -7.875 -10.049 4.212 1.00 13.43 H new ATOM 0 HB3 LYS A 11 -6.569 -8.947 3.822 1.00 13.43 H new ATOM 0 HG2 LYS A 11 -5.396 -10.595 2.613 1.00 16.69 H new ATOM 0 HG3 LYS A 11 -6.408 -11.884 3.234 1.00 16.69 H new ATOM 0 HD2 LYS A 11 -7.341 -9.725 1.284 1.00 17.92 H new ATOM 0 HD3 LYS A 11 -6.862 -11.349 0.833 1.00 17.92 H new ATOM 0 HE2 LYS A 11 -8.732 -12.223 2.394 1.00 20.81 H new ATOM 0 HE3 LYS A 11 -9.274 -10.565 2.558 1.00 20.81 H new ATOM 0 HZ1 LYS A 11 -10.451 -11.555 0.764 1.00 21.93 H new ATOM 0 HZ2 LYS A 11 -9.349 -10.456 0.086 1.00 21.93 H new ATOM 0 HZ3 LYS A 11 -9.023 -12.122 0.041 1.00 21.93 H new ATOM 190 N THR A 12 -3.755 -10.649 4.850 1.00 9.63 N ATOM 191 CA THR A 12 -2.327 -10.294 4.618 1.00 9.85 C ATOM 192 C THR A 12 -2.017 -10.702 3.221 1.00 11.66 C ATOM 193 O THR A 12 -2.270 -11.833 2.821 1.00 12.33 O ATOM 194 CB THR A 12 -1.387 -10.966 5.640 1.00 10.85 C ATOM 195 OG1 THR A 12 -1.761 -10.656 6.947 1.00 10.91 O ATOM 196 CG2 THR A 12 -0.027 -10.454 5.398 1.00 9.63 C ATOM 0 H THR A 12 -3.949 -11.631 4.651 1.00 9.63 H new ATOM 0 HA THR A 12 -2.168 -9.224 4.754 1.00 9.85 H new ATOM 0 HB THR A 12 -1.436 -12.048 5.521 1.00 10.85 H new ATOM 0 HG1 THR A 12 -1.150 -11.096 7.575 1.00 10.91 H new ATOM 0 HG21 THR A 12 0.665 -10.910 6.106 1.00 9.63 H new ATOM 0 HG22 THR A 12 0.279 -10.700 4.381 1.00 9.63 H new ATOM 0 HG23 THR A 12 -0.017 -9.372 5.528 1.00 9.63 H new ATOM 204 N ILE A 13 -1.604 -9.746 2.371 1.00 10.42 N ATOM 205 CA ILE A 13 -1.498 -9.932 0.923 1.00 11.84 C ATOM 206 C ILE A 13 -0.021 -9.699 0.529 1.00 10.55 C ATOM 207 O ILE A 13 0.597 -8.723 1.010 1.00 11.92 O ATOM 208 CB ILE A 13 -2.408 -8.946 0.171 1.00 14.86 C ATOM 209 CG1 ILE A 13 -3.818 -8.877 0.823 1.00 14.87 C ATOM 210 CG2 ILE A 13 -2.440 -9.041 -1.360 1.00 17.08 C ATOM 211 CD1 ILE A 13 -4.515 -7.570 0.478 1.00 16.46 C ATOM 0 H ILE A 13 -1.332 -8.813 2.679 1.00 10.42 H new ATOM 0 HA ILE A 13 -1.817 -10.939 0.654 1.00 11.84 H new ATOM 0 HB ILE A 13 -1.916 -7.982 0.302 1.00 14.86 H new ATOM 0 HG12 ILE A 13 -4.422 -9.717 0.480 1.00 14.87 H new ATOM 0 HG13 ILE A 13 -3.727 -8.970 1.905 1.00 14.87 H new ATOM 0 HG21 ILE A 13 -3.121 -8.289 -1.757 1.00 17.08 H new ATOM 0 HG22 ILE A 13 -1.439 -8.869 -1.756 1.00 17.08 H new ATOM 0 HG23 ILE A 13 -2.782 -10.033 -1.656 1.00 17.08 H new ATOM 0 HD11 ILE A 13 -5.499 -7.548 0.946 1.00 16.46 H new ATOM 0 HD12 ILE A 13 -3.920 -6.733 0.843 1.00 16.46 H new ATOM 0 HD13 ILE A 13 -4.626 -7.491 -0.603 1.00 16.46 H new ATOM 223 N THR A 14 0.588 -10.570 -0.248 1.00 9.39 N ATOM 224 CA THR A 14 1.996 -10.611 -0.518 1.00 9.63 C ATOM 225 C THR A 14 2.243 -10.157 -1.940 1.00 11.20 C ATOM 226 O THR A 14 1.466 -10.542 -2.807 1.00 11.63 O ATOM 227 CB THR A 14 2.502 -12.025 -0.336 1.00 10.38 C ATOM 228 OG1 THR A 14 2.308 -12.534 1.010 1.00 16.30 O ATOM 229 CG2 THR A 14 3.985 -12.129 -0.676 1.00 11.66 C ATOM 0 H THR A 14 0.077 -11.308 -0.732 1.00 9.39 H new ATOM 0 HA THR A 14 2.524 -9.950 0.170 1.00 9.63 H new ATOM 0 HB THR A 14 1.910 -12.631 -1.022 1.00 10.38 H new ATOM 0 HG1 THR A 14 3.066 -12.270 1.572 1.00 16.30 H new ATOM 0 HG21 THR A 14 4.319 -13.157 -0.535 1.00 11.66 H new ATOM 0 HG22 THR A 14 4.142 -11.835 -1.714 1.00 11.66 H new ATOM 0 HG23 THR A 14 4.555 -11.469 -0.022 1.00 11.66 H new ATOM 237 N LEU A 15 3.323 -9.346 -2.168 1.00 8.29 N ATOM 238 CA LEU A 15 3.594 -8.778 -3.491 1.00 9.03 C ATOM 239 C LEU A 15 5.061 -8.899 -3.678 1.00 8.59 C ATOM 240 O LEU A 15 5.837 -9.192 -2.762 1.00 7.79 O ATOM 241 CB LEU A 15 3.158 -7.273 -3.679 1.00 11.08 C ATOM 242 CG LEU A 15 1.731 -6.844 -3.256 1.00 15.79 C ATOM 243 CD1 LEU A 15 1.755 -5.282 -3.257 1.00 15.88 C ATOM 244 CD2 LEU A 15 0.750 -7.537 -4.166 1.00 15.27 C ATOM 0 H LEU A 15 4.000 -9.085 -1.451 1.00 8.29 H new ATOM 0 HA LEU A 15 3.003 -9.321 -4.228 1.00 9.03 H new ATOM 0 HB2 LEU A 15 3.865 -6.655 -3.126 1.00 11.08 H new ATOM 0 HB3 LEU A 15 3.276 -7.026 -4.734 1.00 11.08 H new ATOM 0 HG LEU A 15 1.407 -7.143 -2.259 1.00 15.79 H new ATOM 0 HD11 LEU A 15 0.775 -4.903 -2.966 1.00 15.88 H new ATOM 0 HD12 LEU A 15 2.505 -4.929 -2.549 1.00 15.88 H new ATOM 0 HD13 LEU A 15 2.001 -4.923 -4.256 1.00 15.88 H new ATOM 0 HD21 LEU A 15 -0.265 -7.253 -3.890 1.00 15.27 H new ATOM 0 HD22 LEU A 15 0.941 -7.244 -5.198 1.00 15.27 H new ATOM 0 HD23 LEU A 15 0.863 -8.617 -4.069 1.00 15.27 H new ATOM 256 N GLU A 16 5.484 -8.658 -4.971 1.00 11.04 N ATOM 257 CA GLU A 16 6.867 -8.451 -5.333 1.00 11.50 C ATOM 258 C GLU A 16 6.968 -7.024 -5.924 1.00 10.13 C ATOM 259 O GLU A 16 6.157 -6.620 -6.750 1.00 9.83 O ATOM 260 CB GLU A 16 7.253 -9.477 -6.394 1.00 17.22 C ATOM 261 CG GLU A 16 8.706 -9.489 -6.884 1.00 23.33 C ATOM 262 CD GLU A 16 9.613 -10.058 -5.850 1.00 26.99 C ATOM 263 OE1 GLU A 16 9.196 -11.153 -5.282 1.00 28.86 O ATOM 264 OE2 GLU A 16 10.697 -9.481 -5.551 1.00 28.90 O ATOM 0 H GLU A 16 4.844 -8.609 -5.764 1.00 11.04 H new ATOM 0 HA GLU A 16 7.530 -8.561 -4.475 1.00 11.50 H new ATOM 0 HB2 GLU A 16 7.024 -10.467 -6.001 1.00 17.22 H new ATOM 0 HB3 GLU A 16 6.609 -9.322 -7.260 1.00 17.22 H new ATOM 0 HG2 GLU A 16 8.780 -10.075 -7.800 1.00 23.33 H new ATOM 0 HG3 GLU A 16 9.019 -8.474 -7.129 1.00 23.33 H new ATOM 271 N VAL A 17 7.905 -6.179 -5.452 1.00 8.99 N ATOM 272 CA VAL A 17 8.135 -4.773 -5.765 1.00 8.85 C ATOM 273 C VAL A 17 9.609 -4.505 -5.871 1.00 8.04 C ATOM 274 O VAL A 17 10.434 -5.373 -5.568 1.00 8.99 O ATOM 275 CB VAL A 17 7.552 -3.799 -4.738 1.00 9.78 C ATOM 276 CG1 VAL A 17 6.073 -4.039 -4.398 1.00 12.05 C ATOM 277 CG2 VAL A 17 8.301 -3.985 -3.391 1.00 10.54 C ATOM 0 H VAL A 17 8.587 -6.510 -4.770 1.00 8.99 H new ATOM 0 HA VAL A 17 7.621 -4.600 -6.711 1.00 8.85 H new ATOM 0 HB VAL A 17 7.659 -2.813 -5.190 1.00 9.78 H new ATOM 0 HG11 VAL A 17 5.745 -3.304 -3.663 1.00 12.05 H new ATOM 0 HG12 VAL A 17 5.472 -3.943 -5.302 1.00 12.05 H new ATOM 0 HG13 VAL A 17 5.952 -5.041 -3.987 1.00 12.05 H new ATOM 0 HG21 VAL A 17 7.895 -3.296 -2.651 1.00 10.54 H new ATOM 0 HG22 VAL A 17 8.173 -5.010 -3.042 1.00 10.54 H new ATOM 0 HG23 VAL A 17 9.362 -3.780 -3.533 1.00 10.54 H new ATOM 287 N GLU A 18 10.011 -3.345 -6.310 1.00 7.29 N ATOM 288 CA GLU A 18 11.369 -2.900 -6.142 1.00 7.08 C ATOM 289 C GLU A 18 11.273 -1.570 -5.466 1.00 6.45 C ATOM 290 O GLU A 18 10.164 -1.122 -5.209 1.00 5.28 O ATOM 291 CB GLU A 18 12.084 -2.645 -7.470 1.00 10.28 C ATOM 292 CG GLU A 18 12.203 -3.919 -8.295 1.00 12.65 C ATOM 293 CD GLU A 18 13.128 -4.980 -7.733 1.00 14.15 C ATOM 294 OE1 GLU A 18 14.043 -4.567 -7.021 1.00 18.17 O ATOM 295 OE2 GLU A 18 12.949 -6.200 -8.042 1.00 14.33 O ATOM 0 H GLU A 18 9.408 -2.680 -6.794 1.00 7.29 H new ATOM 0 HA GLU A 18 11.922 -3.665 -5.597 1.00 7.08 H new ATOM 0 HB2 GLU A 18 11.539 -1.892 -8.039 1.00 10.28 H new ATOM 0 HB3 GLU A 18 13.078 -2.241 -7.277 1.00 10.28 H new ATOM 0 HG2 GLU A 18 11.209 -4.352 -8.407 1.00 12.65 H new ATOM 0 HG3 GLU A 18 12.549 -3.653 -9.294 1.00 12.65 H new ATOM 302 N PRO A 19 12.316 -0.934 -4.903 1.00 7.24 N ATOM 303 CA PRO A 19 12.191 0.348 -4.167 1.00 7.07 C ATOM 304 C PRO A 19 11.630 1.500 -4.969 1.00 6.65 C ATOM 305 O PRO A 19 11.276 2.494 -4.388 1.00 6.37 O ATOM 306 CB PRO A 19 13.650 0.629 -3.749 1.00 7.61 C ATOM 307 CG PRO A 19 14.142 -0.799 -3.439 1.00 8.16 C ATOM 308 CD PRO A 19 13.558 -1.601 -4.571 1.00 7.49 C ATOM 0 HA PRO A 19 11.477 0.261 -3.348 1.00 7.07 H new ATOM 0 HB2 PRO A 19 14.225 1.100 -4.546 1.00 7.61 H new ATOM 0 HB3 PRO A 19 13.712 1.285 -2.881 1.00 7.61 H new ATOM 0 HG2 PRO A 19 15.230 -0.858 -3.420 1.00 8.16 H new ATOM 0 HG3 PRO A 19 13.787 -1.148 -2.469 1.00 8.16 H new ATOM 0 HD2 PRO A 19 14.233 -1.626 -5.426 1.00 7.49 H new ATOM 0 HD3 PRO A 19 13.383 -2.635 -4.273 1.00 7.49 H new ATOM 316 N SER A 20 11.674 1.404 -6.318 1.00 6.80 N ATOM 317 CA SER A 20 11.492 2.472 -7.270 1.00 6.28 C ATOM 318 C SER A 20 10.014 2.639 -7.658 1.00 8.45 C ATOM 319 O SER A 20 9.540 3.705 -8.021 1.00 7.26 O ATOM 320 CB SER A 20 12.318 2.132 -8.628 1.00 8.57 C ATOM 321 OG SER A 20 13.718 2.120 -8.482 1.00 11.13 O ATOM 0 H SER A 20 11.850 0.511 -6.778 1.00 6.80 H new ATOM 0 HA SER A 20 11.849 3.390 -6.803 1.00 6.28 H new ATOM 0 HB2 SER A 20 11.997 1.158 -8.997 1.00 8.57 H new ATOM 0 HB3 SER A 20 12.053 2.865 -9.390 1.00 8.57 H new ATOM 0 HG SER A 20 14.135 1.906 -9.343 1.00 11.13 H new ATOM 327 N ASP A 21 9.167 1.567 -7.407 1.00 7.50 N ATOM 328 CA ASP A 21 7.734 1.689 -7.545 1.00 7.70 C ATOM 329 C ASP A 21 7.005 2.682 -6.615 1.00 7.08 C ATOM 330 O ASP A 21 7.207 2.639 -5.431 1.00 8.11 O ATOM 331 CB ASP A 21 7.130 0.245 -7.388 1.00 11.00 C ATOM 332 CG ASP A 21 7.710 -0.841 -8.358 1.00 15.32 C ATOM 333 OD1 ASP A 21 7.747 -0.610 -9.553 1.00 14.36 O ATOM 334 OD2 ASP A 21 8.077 -1.955 -7.908 1.00 18.03 O ATOM 0 H ASP A 21 9.486 0.643 -7.116 1.00 7.50 H new ATOM 0 HA ASP A 21 7.567 2.131 -8.527 1.00 7.70 H new ATOM 0 HB2 ASP A 21 7.290 -0.087 -6.362 1.00 11.00 H new ATOM 0 HB3 ASP A 21 6.052 0.303 -7.539 1.00 11.00 H new ATOM 339 N THR A 22 6.066 3.490 -7.283 1.00 5.37 N ATOM 340 CA THR A 22 5.127 4.357 -6.614 1.00 6.01 C ATOM 341 C THR A 22 4.074 3.639 -5.806 1.00 8.01 C ATOM 342 O THR A 22 3.639 2.521 -6.037 1.00 8.11 O ATOM 343 CB THR A 22 4.341 5.258 -7.557 1.00 8.92 C ATOM 344 OG1 THR A 22 3.665 4.548 -8.564 1.00 10.22 O ATOM 345 CG2 THR A 22 5.307 6.274 -8.144 1.00 9.65 C ATOM 0 H THR A 22 5.986 3.517 -8.299 1.00 5.37 H new ATOM 0 HA THR A 22 5.792 4.930 -5.967 1.00 6.01 H new ATOM 0 HB THR A 22 3.556 5.759 -6.991 1.00 8.92 H new ATOM 0 HG1 THR A 22 3.178 5.177 -9.137 1.00 10.22 H new ATOM 0 HG21 THR A 22 4.771 6.935 -8.825 1.00 9.65 H new ATOM 0 HG22 THR A 22 5.749 6.863 -7.340 1.00 9.65 H new ATOM 0 HG23 THR A 22 6.095 5.754 -8.688 1.00 9.65 H new ATOM 353 N ILE A 23 3.627 4.311 -4.698 1.00 8.32 N ATOM 354 CA ILE A 23 2.567 3.740 -3.872 1.00 9.92 C ATOM 355 C ILE A 23 1.238 3.427 -4.597 1.00 10.01 C ATOM 356 O ILE A 23 0.534 2.447 -4.314 1.00 8.71 O ATOM 357 CB ILE A 23 2.387 4.579 -2.623 1.00 10.78 C ATOM 358 CG1 ILE A 23 3.508 4.412 -1.527 1.00 11.38 C ATOM 359 CG2 ILE A 23 0.950 4.350 -2.067 1.00 10.90 C ATOM 360 CD1 ILE A 23 3.461 3.042 -0.783 1.00 12.30 C ATOM 0 H ILE A 23 3.983 5.214 -4.383 1.00 8.32 H new ATOM 0 HA ILE A 23 2.906 2.743 -3.589 1.00 9.92 H new ATOM 0 HB ILE A 23 2.507 5.622 -2.918 1.00 10.78 H new ATOM 0 HG12 ILE A 23 4.484 4.526 -1.999 1.00 11.38 H new ATOM 0 HG13 ILE A 23 3.412 5.215 -0.796 1.00 11.38 H new ATOM 0 HG21 ILE A 23 0.808 4.949 -1.167 1.00 10.90 H new ATOM 0 HG22 ILE A 23 0.218 4.645 -2.819 1.00 10.90 H new ATOM 0 HG23 ILE A 23 0.817 3.295 -1.825 1.00 10.90 H new ATOM 0 HD11 ILE A 23 4.262 3.001 -0.045 1.00 12.30 H new ATOM 0 HD12 ILE A 23 2.499 2.933 -0.281 1.00 12.30 H new ATOM 0 HD13 ILE A 23 3.589 2.233 -1.502 1.00 12.30 H new ATOM 372 N GLU A 24 0.837 4.255 -5.567 1.00 9.54 N ATOM 373 CA GLU A 24 -0.316 4.020 -6.409 1.00 11.81 C ATOM 374 C GLU A 24 -0.153 2.668 -7.187 1.00 11.14 C ATOM 375 O GLU A 24 -1.104 1.906 -7.423 1.00 10.62 O ATOM 376 CB GLU A 24 -0.407 5.207 -7.401 1.00 19.24 C ATOM 377 CG GLU A 24 -1.588 5.058 -8.369 1.00 27.76 C ATOM 378 CD GLU A 24 -1.473 6.186 -9.417 1.00 32.92 C ATOM 379 OE1 GLU A 24 -0.460 6.285 -10.145 1.00 36.51 O ATOM 380 OE2 GLU A 24 -2.397 7.007 -9.501 1.00 34.80 O ATOM 0 H GLU A 24 1.324 5.124 -5.785 1.00 9.54 H new ATOM 0 HA GLU A 24 -1.224 3.948 -5.811 1.00 11.81 H new ATOM 0 HB2 GLU A 24 -0.510 6.138 -6.844 1.00 19.24 H new ATOM 0 HB3 GLU A 24 0.521 5.277 -7.969 1.00 19.24 H new ATOM 0 HG2 GLU A 24 -1.567 4.081 -8.853 1.00 27.76 H new ATOM 0 HG3 GLU A 24 -2.535 5.128 -7.833 1.00 27.76 H new ATOM 387 N ASN A 25 1.069 2.271 -7.557 1.00 9.43 N ATOM 388 CA ASN A 25 1.371 0.999 -8.237 1.00 10.96 C ATOM 389 C ASN A 25 1.350 -0.124 -7.249 1.00 9.68 C ATOM 390 O ASN A 25 0.897 -1.198 -7.618 1.00 9.33 O ATOM 391 CB ASN A 25 2.706 1.072 -9.048 1.00 16.78 C ATOM 392 CG ASN A 25 2.425 1.694 -10.344 1.00 22.31 C ATOM 393 OD1 ASN A 25 1.329 2.181 -10.662 1.00 25.66 O ATOM 394 ND2 ASN A 25 3.409 1.608 -11.222 1.00 24.70 N ATOM 0 H ASN A 25 1.900 2.838 -7.389 1.00 9.43 H new ATOM 0 HA ASN A 25 0.594 0.804 -8.976 1.00 10.96 H new ATOM 0 HB2 ASN A 25 3.450 1.652 -8.502 1.00 16.78 H new ATOM 0 HB3 ASN A 25 3.120 0.073 -9.188 1.00 16.78 H new ATOM 0 HD21 ASN A 25 3.273 1.944 -12.175 1.00 24.70 H new ATOM 0 HD22 ASN A 25 4.305 1.205 -10.946 1.00 24.70 H new ATOM 401 N VAL A 26 1.716 0.135 -5.989 1.00 6.52 N ATOM 402 CA VAL A 26 1.438 -0.845 -4.914 1.00 5.53 C ATOM 403 C VAL A 26 -0.091 -1.122 -4.698 1.00 4.42 C ATOM 404 O VAL A 26 -0.624 -2.230 -4.809 1.00 3.40 O ATOM 405 CB VAL A 26 2.215 -0.493 -3.646 1.00 3.86 C ATOM 406 CG1 VAL A 26 1.666 -1.155 -2.408 1.00 7.25 C ATOM 407 CG2 VAL A 26 3.650 -0.760 -3.890 1.00 8.12 C ATOM 0 H VAL A 26 2.191 0.985 -5.686 1.00 6.52 H new ATOM 0 HA VAL A 26 1.815 -1.814 -5.241 1.00 5.53 H new ATOM 0 HB VAL A 26 2.094 0.568 -3.430 1.00 3.86 H new ATOM 0 HG11 VAL A 26 2.263 -0.863 -1.544 1.00 7.25 H new ATOM 0 HG12 VAL A 26 0.632 -0.843 -2.257 1.00 7.25 H new ATOM 0 HG13 VAL A 26 1.705 -2.238 -2.527 1.00 7.25 H new ATOM 0 HG21 VAL A 26 4.223 -0.515 -2.996 1.00 8.12 H new ATOM 0 HG22 VAL A 26 3.788 -1.814 -4.132 1.00 8.12 H new ATOM 0 HG23 VAL A 26 3.997 -0.148 -4.723 1.00 8.12 H new ATOM 417 N LYS A 27 -0.899 -0.027 -4.696 1.00 2.64 N ATOM 418 CA LYS A 27 -2.349 -0.136 -4.774 1.00 4.14 C ATOM 419 C LYS A 27 -2.967 -0.813 -5.987 1.00 5.58 C ATOM 420 O LYS A 27 -3.909 -1.579 -5.860 1.00 4.11 O ATOM 421 CB LYS A 27 -2.911 1.321 -4.607 1.00 3.97 C ATOM 422 CG LYS A 27 -2.625 1.873 -3.202 1.00 7.45 C ATOM 423 CD LYS A 27 -3.253 3.266 -3.079 1.00 9.02 C ATOM 424 CE LYS A 27 -2.965 3.769 -1.703 1.00 12.90 C ATOM 425 NZ LYS A 27 -3.471 5.133 -1.485 1.00 15.47 N ATOM 0 H LYS A 27 -0.554 0.931 -4.641 1.00 2.64 H new ATOM 0 HA LYS A 27 -2.636 -0.828 -3.982 1.00 4.14 H new ATOM 0 HB2 LYS A 27 -2.462 1.974 -5.355 1.00 3.97 H new ATOM 0 HB3 LYS A 27 -3.986 1.321 -4.788 1.00 3.97 H new ATOM 0 HG2 LYS A 27 -3.036 1.206 -2.444 1.00 7.45 H new ATOM 0 HG3 LYS A 27 -1.550 1.927 -3.030 1.00 7.45 H new ATOM 0 HD2 LYS A 27 -2.839 3.941 -3.828 1.00 9.02 H new ATOM 0 HD3 LYS A 27 -4.328 3.218 -3.253 1.00 9.02 H new ATOM 0 HE2 LYS A 27 -3.415 3.097 -0.972 1.00 12.90 H new ATOM 0 HE3 LYS A 27 -1.889 3.752 -1.531 1.00 12.90 H new ATOM 0 HZ1 LYS A 27 -2.929 5.587 -0.722 1.00 15.47 H new ATOM 0 HZ2 LYS A 27 -3.367 5.686 -2.360 1.00 15.47 H new ATOM 0 HZ3 LYS A 27 -4.475 5.092 -1.218 1.00 15.47 H new ATOM 439 N ALA A 28 -2.357 -0.570 -7.168 1.00 6.61 N ATOM 440 CA ALA A 28 -2.656 -1.349 -8.383 1.00 7.74 C ATOM 441 C ALA A 28 -2.332 -2.786 -8.380 1.00 9.17 C ATOM 442 O ALA A 28 -3.131 -3.602 -8.903 1.00 11.45 O ATOM 443 CB ALA A 28 -2.100 -0.613 -9.590 1.00 7.68 C ATOM 0 H ALA A 28 -1.656 0.159 -7.302 1.00 6.61 H new ATOM 0 HA ALA A 28 -3.744 -1.401 -8.427 1.00 7.74 H new ATOM 0 HB1 ALA A 28 -2.316 -1.182 -10.494 1.00 7.68 H new ATOM 0 HB2 ALA A 28 -2.563 0.371 -9.661 1.00 7.68 H new ATOM 0 HB3 ALA A 28 -1.021 -0.500 -9.482 1.00 7.68 H new ATOM 449 N LYS A 29 -1.273 -3.242 -7.691 1.00 8.96 N ATOM 450 CA LYS A 29 -1.038 -4.625 -7.381 1.00 7.90 C ATOM 451 C LYS A 29 -2.106 -5.221 -6.498 1.00 6.92 C ATOM 452 O LYS A 29 -2.553 -6.326 -6.694 1.00 6.87 O ATOM 453 CB LYS A 29 0.368 -4.884 -6.724 1.00 10.28 C ATOM 454 CG LYS A 29 1.554 -4.467 -7.643 1.00 14.94 C ATOM 455 CD LYS A 29 2.942 -4.352 -6.962 1.00 19.69 C ATOM 456 CE LYS A 29 4.129 -4.030 -7.921 1.00 22.63 C ATOM 457 NZ LYS A 29 4.437 -5.171 -8.855 1.00 24.98 N ATOM 0 H LYS A 29 -0.546 -2.623 -7.332 1.00 8.96 H new ATOM 0 HA LYS A 29 -1.065 -5.122 -8.351 1.00 7.90 H new ATOM 0 HB2 LYS A 29 0.432 -4.333 -5.785 1.00 10.28 H new ATOM 0 HB3 LYS A 29 0.459 -5.942 -6.479 1.00 10.28 H new ATOM 0 HG2 LYS A 29 1.630 -5.191 -8.454 1.00 14.94 H new ATOM 0 HG3 LYS A 29 1.314 -3.505 -8.096 1.00 14.94 H new ATOM 0 HD2 LYS A 29 2.891 -3.575 -6.199 1.00 19.69 H new ATOM 0 HD3 LYS A 29 3.155 -5.289 -6.448 1.00 19.69 H new ATOM 0 HE2 LYS A 29 3.891 -3.141 -8.504 1.00 22.63 H new ATOM 0 HE3 LYS A 29 5.016 -3.797 -7.332 1.00 22.63 H new ATOM 0 HZ1 LYS A 29 4.959 -4.813 -9.680 1.00 24.98 H new ATOM 0 HZ2 LYS A 29 5.016 -5.878 -8.360 1.00 24.98 H new ATOM 0 HZ3 LYS A 29 3.549 -5.611 -9.171 1.00 24.98 H new ATOM 471 N ILE A 30 -2.602 -4.507 -5.449 1.00 4.57 N ATOM 472 CA ILE A 30 -3.700 -4.902 -4.596 1.00 5.58 C ATOM 473 C ILE A 30 -5.071 -4.916 -5.396 1.00 7.26 C ATOM 474 O ILE A 30 -5.895 -5.832 -5.151 1.00 9.46 O ATOM 475 CB ILE A 30 -3.800 -4.074 -3.295 1.00 5.36 C ATOM 476 CG1 ILE A 30 -2.475 -4.234 -2.596 1.00 2.94 C ATOM 477 CG2 ILE A 30 -4.941 -4.468 -2.400 1.00 2.78 C ATOM 478 CD1 ILE A 30 -2.113 -5.640 -2.050 1.00 2.00 C ATOM 0 H ILE A 30 -2.212 -3.603 -5.184 1.00 4.57 H new ATOM 0 HA ILE A 30 -3.485 -5.921 -4.275 1.00 5.58 H new ATOM 0 HB ILE A 30 -4.013 -3.035 -3.545 1.00 5.36 H new ATOM 0 HG12 ILE A 30 -1.691 -3.932 -3.290 1.00 2.94 H new ATOM 0 HG13 ILE A 30 -2.449 -3.533 -1.761 1.00 2.94 H new ATOM 0 HG21 ILE A 30 -4.939 -3.839 -1.510 1.00 2.78 H new ATOM 0 HG22 ILE A 30 -5.883 -4.340 -2.933 1.00 2.78 H new ATOM 0 HG23 ILE A 30 -4.830 -5.512 -2.106 1.00 2.78 H new ATOM 0 HD11 ILE A 30 -1.133 -5.604 -1.573 1.00 2.00 H new ATOM 0 HD12 ILE A 30 -2.861 -5.950 -1.320 1.00 2.00 H new ATOM 0 HD13 ILE A 30 -2.090 -6.355 -2.872 1.00 2.00 H new ATOM 490 N GLN A 31 -5.328 -3.955 -6.237 1.00 7.06 N ATOM 491 CA GLN A 31 -6.468 -3.935 -7.091 1.00 8.67 C ATOM 492 C GLN A 31 -6.685 -5.133 -8.002 1.00 10.90 C ATOM 493 O GLN A 31 -7.796 -5.599 -8.138 1.00 9.63 O ATOM 494 CB GLN A 31 -6.263 -2.706 -7.995 1.00 9.12 C ATOM 495 CG GLN A 31 -7.489 -2.509 -8.946 1.00 10.76 C ATOM 496 CD GLN A 31 -7.381 -1.402 -9.979 1.00 13.78 C ATOM 497 OE1 GLN A 31 -6.358 -0.782 -10.239 1.00 14.48 O ATOM 498 NE2 GLN A 31 -8.501 -1.138 -10.660 1.00 14.76 N ATOM 0 H GLN A 31 -4.726 -3.139 -6.346 1.00 7.06 H new ATOM 0 HA GLN A 31 -7.343 -3.931 -6.441 1.00 8.67 H new ATOM 0 HB2 GLN A 31 -6.126 -1.816 -7.381 1.00 9.12 H new ATOM 0 HB3 GLN A 31 -5.355 -2.830 -8.585 1.00 9.12 H new ATOM 0 HG2 GLN A 31 -7.666 -3.448 -9.471 1.00 10.76 H new ATOM 0 HG3 GLN A 31 -8.368 -2.316 -8.332 1.00 10.76 H new ATOM 0 HE21 GLN A 31 -9.358 -1.650 -10.450 1.00 14.76 H new ATOM 0 HE22 GLN A 31 -8.498 -0.425 -11.389 1.00 14.76 H new ATOM 507 N ASP A 32 -5.506 -5.601 -8.542 1.00 10.93 N ATOM 508 CA ASP A 32 -5.347 -6.750 -9.428 1.00 14.01 C ATOM 509 C ASP A 32 -5.760 -8.019 -8.681 1.00 14.04 C ATOM 510 O ASP A 32 -6.519 -8.835 -9.215 1.00 13.39 O ATOM 511 CB ASP A 32 -3.841 -6.729 -9.820 1.00 18.01 C ATOM 512 CG ASP A 32 -3.488 -7.801 -10.736 1.00 24.33 C ATOM 513 OD1 ASP A 32 -4.082 -7.856 -11.897 1.00 25.17 O ATOM 514 OD2 ASP A 32 -2.539 -8.593 -10.497 1.00 26.29 O ATOM 0 H ASP A 32 -4.615 -5.146 -8.344 1.00 10.93 H new ATOM 0 HA ASP A 32 -5.971 -6.719 -10.322 1.00 14.01 H new ATOM 0 HB2 ASP A 32 -3.602 -5.770 -10.279 1.00 18.01 H new ATOM 0 HB3 ASP A 32 -3.233 -6.811 -8.919 1.00 18.01 H new ATOM 519 N LYS A 33 -5.363 -8.228 -7.370 1.00 14.22 N ATOM 520 CA LYS A 33 -5.735 -9.243 -6.461 1.00 14.00 C ATOM 521 C LYS A 33 -7.181 -9.129 -6.032 1.00 12.37 C ATOM 522 O LYS A 33 -8.034 -10.006 -6.290 1.00 12.17 O ATOM 523 CB LYS A 33 -4.863 -9.074 -5.164 1.00 18.62 C ATOM 524 CG LYS A 33 -3.368 -9.348 -5.428 1.00 24.00 C ATOM 525 CD LYS A 33 -3.021 -10.804 -5.273 1.00 27.61 C ATOM 526 CE LYS A 33 -1.538 -11.053 -5.139 1.00 27.64 C ATOM 527 NZ LYS A 33 -1.274 -12.504 -5.385 1.00 30.06 N ATOM 0 H LYS A 33 -4.701 -7.585 -6.935 1.00 14.22 H new ATOM 0 HA LYS A 33 -5.588 -10.203 -6.956 1.00 14.00 H new ATOM 0 HB2 LYS A 33 -4.982 -8.062 -4.777 1.00 18.62 H new ATOM 0 HB3 LYS A 33 -5.225 -9.755 -4.393 1.00 18.62 H new ATOM 0 HG2 LYS A 33 -3.113 -9.021 -6.436 1.00 24.00 H new ATOM 0 HG3 LYS A 33 -2.765 -8.757 -4.739 1.00 24.00 H new ATOM 0 HD2 LYS A 33 -3.530 -11.200 -4.394 1.00 27.61 H new ATOM 0 HD3 LYS A 33 -3.398 -11.354 -6.135 1.00 27.61 H new ATOM 0 HE2 LYS A 33 -0.986 -10.442 -5.853 1.00 27.64 H new ATOM 0 HE3 LYS A 33 -1.195 -10.769 -4.144 1.00 27.64 H new ATOM 0 HZ1 LYS A 33 -0.255 -12.691 -5.296 1.00 30.06 H new ATOM 0 HZ2 LYS A 33 -1.793 -13.074 -4.687 1.00 30.06 H new ATOM 0 HZ3 LYS A 33 -1.590 -12.757 -6.343 1.00 30.06 H new ATOM 541 N GLU A 34 -7.563 -7.939 -5.393 1.00 10.11 N ATOM 542 CA GLU A 34 -8.722 -7.737 -4.538 1.00 10.07 C ATOM 543 C GLU A 34 -9.955 -6.905 -5.154 1.00 9.32 C ATOM 544 O GLU A 34 -11.008 -6.882 -4.489 1.00 11.61 O ATOM 545 CB GLU A 34 -8.371 -7.039 -3.198 1.00 14.77 C ATOM 546 CG GLU A 34 -7.448 -7.879 -2.302 1.00 18.75 C ATOM 547 CD GLU A 34 -8.231 -8.978 -1.730 1.00 22.28 C ATOM 548 OE1 GLU A 34 -8.994 -8.762 -0.769 1.00 21.95 O ATOM 549 OE2 GLU A 34 -8.132 -10.115 -2.278 1.00 25.19 O ATOM 0 H GLU A 34 -7.014 -7.085 -5.496 1.00 10.11 H new ATOM 0 HA GLU A 34 -9.043 -8.770 -4.405 1.00 10.07 H new ATOM 0 HB2 GLU A 34 -7.891 -6.083 -3.408 1.00 14.77 H new ATOM 0 HB3 GLU A 34 -9.292 -6.821 -2.657 1.00 14.77 H new ATOM 0 HG2 GLU A 34 -6.612 -8.271 -2.881 1.00 18.75 H new ATOM 0 HG3 GLU A 34 -7.025 -7.262 -1.509 1.00 18.75 H new ATOM 556 N GLY A 35 -9.878 -6.272 -6.293 1.00 7.22 N ATOM 557 CA GLY A 35 -11.074 -5.566 -6.839 1.00 6.29 C ATOM 558 C GLY A 35 -11.321 -4.207 -6.329 1.00 6.93 C ATOM 559 O GLY A 35 -12.378 -3.588 -6.545 1.00 7.41 O ATOM 0 H GLY A 35 -9.039 -6.213 -6.870 1.00 7.22 H new ATOM 0 HA2 GLY A 35 -10.973 -5.511 -7.923 1.00 6.29 H new ATOM 0 HA3 GLY A 35 -11.954 -6.174 -6.631 1.00 6.29 H new ATOM 563 N ILE A 36 -10.349 -3.745 -5.490 1.00 5.86 N ATOM 564 CA ILE A 36 -10.425 -2.412 -4.884 1.00 6.07 C ATOM 565 C ILE A 36 -9.746 -1.294 -5.622 1.00 6.36 C ATOM 566 O ILE A 36 -8.563 -1.465 -5.733 1.00 6.18 O ATOM 567 CB ILE A 36 -9.862 -2.473 -3.464 1.00 7.47 C ATOM 568 CG1 ILE A 36 -10.292 -3.695 -2.638 1.00 8.52 C ATOM 569 CG2 ILE A 36 -10.250 -1.210 -2.698 1.00 7.36 C ATOM 570 CD1 ILE A 36 -9.504 -3.838 -1.266 1.00 9.49 C ATOM 0 H ILE A 36 -9.520 -4.279 -5.230 1.00 5.86 H new ATOM 0 HA ILE A 36 -11.486 -2.163 -4.913 1.00 6.07 H new ATOM 0 HB ILE A 36 -8.783 -2.558 -3.596 1.00 7.47 H new ATOM 0 HG12 ILE A 36 -11.360 -3.626 -2.430 1.00 8.52 H new ATOM 0 HG13 ILE A 36 -10.141 -4.597 -3.231 1.00 8.52 H new ATOM 0 HG21 ILE A 36 -9.846 -1.259 -1.687 1.00 7.36 H new ATOM 0 HG22 ILE A 36 -9.845 -0.336 -3.208 1.00 7.36 H new ATOM 0 HG23 ILE A 36 -11.336 -1.132 -2.651 1.00 7.36 H new ATOM 0 HD11 ILE A 36 -9.857 -4.721 -0.734 1.00 9.49 H new ATOM 0 HD12 ILE A 36 -8.438 -3.938 -1.468 1.00 9.49 H new ATOM 0 HD13 ILE A 36 -9.676 -2.953 -0.654 1.00 9.49 H new ATOM 582 N PRO A 37 -10.352 -0.256 -6.052 1.00 8.65 N ATOM 583 CA PRO A 37 -9.678 0.938 -6.574 1.00 9.18 C ATOM 584 C PRO A 37 -8.642 1.639 -5.689 1.00 9.85 C ATOM 585 O PRO A 37 -9.013 1.783 -4.521 1.00 8.51 O ATOM 586 CB PRO A 37 -10.859 1.892 -6.904 1.00 11.42 C ATOM 587 CG PRO A 37 -12.195 1.138 -6.780 1.00 9.27 C ATOM 588 CD PRO A 37 -11.783 0.073 -5.783 1.00 8.33 C ATOM 0 HA PRO A 37 -9.047 0.639 -7.411 1.00 9.18 H new ATOM 0 HB2 PRO A 37 -10.849 2.745 -6.225 1.00 11.42 H new ATOM 0 HB3 PRO A 37 -10.747 2.287 -7.914 1.00 11.42 H new ATOM 0 HG2 PRO A 37 -13.001 1.771 -6.409 1.00 9.27 H new ATOM 0 HG3 PRO A 37 -12.530 0.718 -7.729 1.00 9.27 H new ATOM 0 HD2 PRO A 37 -11.909 0.433 -4.762 1.00 8.33 H new ATOM 0 HD3 PRO A 37 -12.408 -0.814 -5.888 1.00 8.33 H new ATOM 596 N PRO A 38 -7.472 2.055 -6.107 1.00 8.71 N ATOM 597 CA PRO A 38 -6.467 2.784 -5.425 1.00 9.08 C ATOM 598 C PRO A 38 -6.974 3.945 -4.587 1.00 9.28 C ATOM 599 O PRO A 38 -6.496 4.153 -3.480 1.00 6.50 O ATOM 600 CB PRO A 38 -5.418 3.197 -6.458 1.00 10.31 C ATOM 601 CG PRO A 38 -5.479 2.023 -7.402 1.00 10.81 C ATOM 602 CD PRO A 38 -6.946 1.628 -7.382 1.00 12.00 C ATOM 0 HA PRO A 38 -6.022 2.136 -4.670 1.00 9.08 H new ATOM 0 HB2 PRO A 38 -5.669 4.137 -6.950 1.00 10.31 H new ATOM 0 HB3 PRO A 38 -4.429 3.322 -6.017 1.00 10.31 H new ATOM 0 HG2 PRO A 38 -5.151 2.297 -8.405 1.00 10.81 H new ATOM 0 HG3 PRO A 38 -4.839 1.206 -7.069 1.00 10.81 H new ATOM 0 HD2 PRO A 38 -7.486 2.102 -8.202 1.00 12.00 H new ATOM 0 HD3 PRO A 38 -7.059 0.551 -7.506 1.00 12.00 H new ATOM 610 N ASP A 39 -7.963 4.726 -5.071 1.00 11.20 N ATOM 611 CA ASP A 39 -8.613 5.771 -4.286 1.00 14.96 C ATOM 612 C ASP A 39 -9.242 5.293 -3.019 1.00 13.99 C ATOM 613 O ASP A 39 -9.203 5.927 -2.000 1.00 13.75 O ATOM 614 CB ASP A 39 -9.544 6.706 -5.147 1.00 24.16 C ATOM 615 CG ASP A 39 -9.740 8.102 -4.462 1.00 31.06 C ATOM 616 OD1 ASP A 39 -8.854 8.748 -3.770 1.00 35.55 O ATOM 617 OD2 ASP A 39 -10.883 8.598 -4.639 1.00 34.22 O ATOM 0 H ASP A 39 -8.326 4.641 -6.020 1.00 11.20 H new ATOM 0 HA ASP A 39 -7.797 6.408 -3.947 1.00 14.96 H new ATOM 0 HB2 ASP A 39 -9.110 6.842 -6.137 1.00 24.16 H new ATOM 0 HB3 ASP A 39 -10.514 6.228 -5.287 1.00 24.16 H new ATOM 622 N GLN A 40 -9.798 4.094 -3.085 1.00 11.60 N ATOM 623 CA GLN A 40 -10.510 3.484 -1.968 1.00 10.76 C ATOM 624 C GLN A 40 -9.558 2.700 -1.061 1.00 8.01 C ATOM 625 O GLN A 40 -9.985 2.061 -0.104 1.00 8.96 O ATOM 626 CB GLN A 40 -11.707 2.619 -2.438 1.00 11.14 C ATOM 627 CG GLN A 40 -12.765 3.486 -3.167 1.00 14.85 C ATOM 628 CD GLN A 40 -14.038 2.715 -3.491 1.00 16.11 C ATOM 629 OE1 GLN A 40 -14.435 2.630 -4.641 1.00 20.52 O ATOM 630 NE2 GLN A 40 -14.763 2.154 -2.431 1.00 18.16 N ATOM 0 H GLN A 40 -9.769 3.510 -3.921 1.00 11.60 H new ATOM 0 HA GLN A 40 -10.931 4.296 -1.374 1.00 10.76 H new ATOM 0 HB2 GLN A 40 -11.353 1.833 -3.105 1.00 11.14 H new ATOM 0 HB3 GLN A 40 -12.164 2.126 -1.580 1.00 11.14 H new ATOM 0 HG2 GLN A 40 -13.015 4.346 -2.545 1.00 14.85 H new ATOM 0 HG3 GLN A 40 -12.336 3.875 -4.091 1.00 14.85 H new ATOM 0 HE21 GLN A 40 -14.415 2.235 -1.476 1.00 18.16 H new ATOM 0 HE22 GLN A 40 -15.639 1.664 -2.615 1.00 18.16 H new ATOM 639 N GLN A 41 -8.258 2.794 -1.325 1.00 6.52 N ATOM 640 CA GLN A 41 -7.176 2.226 -0.517 1.00 3.87 C ATOM 641 C GLN A 41 -6.419 3.296 0.143 1.00 4.79 C ATOM 642 O GLN A 41 -5.989 4.215 -0.494 1.00 6.34 O ATOM 643 CB GLN A 41 -6.199 1.403 -1.312 1.00 4.20 C ATOM 644 CG GLN A 41 -6.908 0.325 -2.214 1.00 3.20 C ATOM 645 CD GLN A 41 -5.781 -0.477 -2.894 1.00 4.89 C ATOM 646 OE1 GLN A 41 -4.682 -0.696 -2.347 1.00 5.21 O ATOM 647 NE2 GLN A 41 -6.076 -1.029 -4.098 1.00 7.13 N ATOM 0 H GLN A 41 -7.911 3.291 -2.146 1.00 6.52 H new ATOM 0 HA GLN A 41 -7.665 1.573 0.205 1.00 3.87 H new ATOM 0 HB2 GLN A 41 -5.602 2.063 -1.942 1.00 4.20 H new ATOM 0 HB3 GLN A 41 -5.510 0.904 -0.630 1.00 4.20 H new ATOM 0 HG2 GLN A 41 -7.543 -0.328 -1.614 1.00 3.20 H new ATOM 0 HG3 GLN A 41 -7.550 0.800 -2.956 1.00 3.20 H new ATOM 0 HE21 GLN A 41 -6.978 -0.844 -4.537 1.00 7.13 H new ATOM 0 HE22 GLN A 41 -5.396 -1.629 -4.564 1.00 7.13 H new ATOM 656 N ARG A 42 -6.216 3.161 1.474 1.00 5.73 N ATOM 657 CA ARG A 42 -5.389 4.043 2.355 1.00 6.97 C ATOM 658 C ARG A 42 -4.328 3.283 3.131 1.00 7.15 C ATOM 659 O ARG A 42 -4.592 2.347 3.842 1.00 7.33 O ATOM 660 CB ARG A 42 -6.314 4.661 3.424 1.00 13.23 C ATOM 661 CG ARG A 42 -5.821 5.584 4.515 1.00 21.27 C ATOM 662 CD ARG A 42 -6.911 6.456 4.997 1.00 26.14 C ATOM 663 NE ARG A 42 -7.169 7.537 4.038 1.00 32.26 N ATOM 664 CZ ARG A 42 -8.204 8.383 4.059 1.00 34.32 C ATOM 665 NH1 ARG A 42 -9.240 8.270 4.893 1.00 35.30 N ATOM 666 NH2 ARG A 42 -8.352 9.235 3.044 1.00 36.39 N ATOM 0 H ARG A 42 -6.643 2.397 1.997 1.00 5.73 H new ATOM 0 HA ARG A 42 -4.909 4.773 1.704 1.00 6.97 H new ATOM 0 HB2 ARG A 42 -7.086 5.208 2.884 1.00 13.23 H new ATOM 0 HB3 ARG A 42 -6.806 3.827 3.925 1.00 13.23 H new ATOM 0 HG2 ARG A 42 -5.426 4.996 5.344 1.00 21.27 H new ATOM 0 HG3 ARG A 42 -5.001 6.195 4.138 1.00 21.27 H new ATOM 0 HD2 ARG A 42 -7.817 5.868 5.143 1.00 26.14 H new ATOM 0 HD3 ARG A 42 -6.645 6.878 5.966 1.00 26.14 H new ATOM 0 HE ARG A 42 -6.493 7.654 3.283 1.00 32.26 H new ATOM 0 HH11 ARG A 42 -9.272 7.504 5.565 1.00 35.30 H new ATOM 0 HH12 ARG A 42 -9.999 8.950 4.858 1.00 35.30 H new ATOM 0 HH21 ARG A 42 -7.683 9.232 2.274 1.00 36.39 H new ATOM 0 HH22 ARG A 42 -9.134 9.890 3.038 1.00 36.39 H new ATOM 680 N LEU A 43 -3.007 3.616 2.915 1.00 4.65 N ATOM 681 CA LEU A 43 -1.861 2.938 3.489 1.00 3.51 C ATOM 682 C LEU A 43 -1.210 3.713 4.528 1.00 5.56 C ATOM 683 O LEU A 43 -0.915 4.899 4.416 1.00 4.19 O ATOM 684 CB LEU A 43 -0.753 2.542 2.461 1.00 3.74 C ATOM 685 CG LEU A 43 -1.183 1.483 1.438 1.00 6.32 C ATOM 686 CD1 LEU A 43 -0.068 1.353 0.395 1.00 9.55 C ATOM 687 CD2 LEU A 43 -1.434 0.077 2.110 1.00 6.41 C ATOM 0 H LEU A 43 -2.739 4.394 2.312 1.00 4.65 H new ATOM 0 HA LEU A 43 -2.306 2.031 3.898 1.00 3.51 H new ATOM 0 HB2 LEU A 43 -0.435 3.437 1.926 1.00 3.74 H new ATOM 0 HB3 LEU A 43 0.115 2.171 3.006 1.00 3.74 H new ATOM 0 HG LEU A 43 -2.122 1.798 0.982 1.00 6.32 H new ATOM 0 HD11 LEU A 43 -0.349 0.605 -0.346 1.00 9.55 H new ATOM 0 HD12 LEU A 43 0.083 2.313 -0.098 1.00 9.55 H new ATOM 0 HD13 LEU A 43 0.856 1.048 0.886 1.00 9.55 H new ATOM 0 HD21 LEU A 43 -1.736 -0.642 1.348 1.00 6.41 H new ATOM 0 HD22 LEU A 43 -0.517 -0.266 2.589 1.00 6.41 H new ATOM 0 HD23 LEU A 43 -2.222 0.167 2.858 1.00 6.41 H new ATOM 699 N ILE A 44 -0.999 2.965 5.611 1.00 4.58 N ATOM 700 CA ILE A 44 -0.342 3.397 6.836 1.00 5.55 C ATOM 701 C ILE A 44 0.998 2.693 6.905 1.00 5.46 C ATOM 702 O ILE A 44 1.158 1.504 6.671 1.00 6.04 O ATOM 703 CB ILE A 44 -1.111 3.158 8.146 1.00 6.80 C ATOM 704 CG1 ILE A 44 -2.589 3.515 7.906 1.00 10.31 C ATOM 705 CG2 ILE A 44 -0.357 3.946 9.244 1.00 7.39 C ATOM 706 CD1 ILE A 44 -2.888 5.011 7.829 1.00 13.90 C ATOM 0 H ILE A 44 -1.299 1.991 5.656 1.00 4.58 H new ATOM 0 HA ILE A 44 -0.263 4.482 6.770 1.00 5.55 H new ATOM 0 HB ILE A 44 -1.142 2.124 8.490 1.00 6.80 H new ATOM 0 HG12 ILE A 44 -2.914 3.047 6.977 1.00 10.31 H new ATOM 0 HG13 ILE A 44 -3.187 3.081 8.708 1.00 10.31 H new ATOM 0 HG21 ILE A 44 -0.862 3.811 10.200 1.00 7.39 H new ATOM 0 HG22 ILE A 44 0.666 3.577 9.319 1.00 7.39 H new ATOM 0 HG23 ILE A 44 -0.343 5.005 8.987 1.00 7.39 H new ATOM 0 HD11 ILE A 44 -3.954 5.161 7.658 1.00 13.90 H new ATOM 0 HD12 ILE A 44 -2.600 5.488 8.766 1.00 13.90 H new ATOM 0 HD13 ILE A 44 -2.323 5.453 7.008 1.00 13.90 H new ATOM 718 N PHE A 45 2.055 3.455 7.395 1.00 6.75 N ATOM 719 CA PHE A 45 3.389 2.910 7.584 1.00 4.70 C ATOM 720 C PHE A 45 4.258 3.894 8.378 1.00 6.34 C ATOM 721 O PHE A 45 4.223 5.104 8.121 1.00 5.45 O ATOM 722 CB PHE A 45 4.070 2.585 6.135 1.00 5.51 C ATOM 723 CG PHE A 45 5.365 1.828 6.231 1.00 5.98 C ATOM 724 CD1 PHE A 45 5.416 0.444 6.399 1.00 6.86 C ATOM 725 CD2 PHE A 45 6.579 2.574 6.146 1.00 5.87 C ATOM 726 CE1 PHE A 45 6.662 -0.259 6.575 1.00 6.68 C ATOM 727 CE2 PHE A 45 7.799 1.939 6.338 1.00 6.64 C ATOM 728 CZ PHE A 45 7.851 0.520 6.444 1.00 6.84 C ATOM 0 H PHE A 45 1.968 4.438 7.653 1.00 6.75 H new ATOM 0 HA PHE A 45 3.315 1.982 8.151 1.00 4.70 H new ATOM 0 HB2 PHE A 45 3.366 2.009 5.534 1.00 5.51 H new ATOM 0 HB3 PHE A 45 4.246 3.523 5.608 1.00 5.51 H new ATOM 0 HD1 PHE A 45 4.494 -0.118 6.397 1.00 6.86 H new ATOM 0 HD2 PHE A 45 6.549 3.632 5.932 1.00 5.87 H new ATOM 0 HE1 PHE A 45 6.694 -1.316 6.794 1.00 6.68 H new ATOM 0 HE2 PHE A 45 8.707 2.520 6.407 1.00 6.64 H new ATOM 0 HZ PHE A 45 8.810 0.023 6.425 1.00 6.84 H new ATOM 738 N ALA A 46 4.929 3.378 9.387 1.00 6.53 N ATOM 739 CA ALA A 46 5.795 4.040 10.340 1.00 7.15 C ATOM 740 C ALA A 46 5.244 5.261 11.105 1.00 9.00 C ATOM 741 O ALA A 46 5.907 6.263 11.235 1.00 11.15 O ATOM 742 CB ALA A 46 7.191 4.219 9.673 1.00 8.99 C ATOM 0 H ALA A 46 4.875 2.378 9.579 1.00 6.53 H new ATOM 0 HA ALA A 46 5.881 3.382 11.205 1.00 7.15 H new ATOM 0 HB1 ALA A 46 7.866 4.716 10.370 1.00 8.99 H new ATOM 0 HB2 ALA A 46 7.596 3.242 9.410 1.00 8.99 H new ATOM 0 HB3 ALA A 46 7.089 4.824 8.772 1.00 8.99 H new ATOM 748 N GLY A 47 4.061 5.128 11.724 1.00 9.35 N ATOM 749 CA GLY A 47 3.353 6.214 12.340 1.00 11.68 C ATOM 750 C GLY A 47 2.590 7.184 11.438 1.00 11.14 C ATOM 751 O GLY A 47 1.908 8.115 11.928 1.00 13.93 O ATOM 0 H GLY A 47 3.576 4.234 11.801 1.00 9.35 H new ATOM 0 HA2 GLY A 47 2.642 5.789 13.048 1.00 11.68 H new ATOM 0 HA3 GLY A 47 4.072 6.794 12.919 1.00 11.68 H new ATOM 755 N LYS A 48 2.585 6.974 10.070 1.00 10.47 N ATOM 756 CA LYS A 48 1.932 7.916 9.152 1.00 8.82 C ATOM 757 C LYS A 48 1.257 7.360 7.957 1.00 7.68 C ATOM 758 O LYS A 48 1.442 6.161 7.688 1.00 6.47 O ATOM 759 CB LYS A 48 2.870 9.061 8.687 1.00 9.74 C ATOM 760 CG LYS A 48 4.041 8.517 7.865 1.00 14.14 C ATOM 761 CD LYS A 48 4.735 9.613 7.102 1.00 16.32 C ATOM 762 CE LYS A 48 5.834 9.073 6.190 1.00 20.04 C ATOM 763 NZ LYS A 48 6.940 8.823 7.068 1.00 23.92 N ATOM 0 H LYS A 48 3.022 6.173 9.614 1.00 10.47 H new ATOM 0 HA LYS A 48 1.137 8.290 9.797 1.00 8.82 H new ATOM 0 HB2 LYS A 48 2.305 9.778 8.091 1.00 9.74 H new ATOM 0 HB3 LYS A 48 3.250 9.599 9.556 1.00 9.74 H new ATOM 0 HG2 LYS A 48 4.754 8.025 8.527 1.00 14.14 H new ATOM 0 HG3 LYS A 48 3.678 7.761 7.169 1.00 14.14 H new ATOM 0 HD2 LYS A 48 4.004 10.157 6.504 1.00 16.32 H new ATOM 0 HD3 LYS A 48 5.166 10.326 7.805 1.00 16.32 H new ATOM 0 HE2 LYS A 48 5.516 8.162 5.683 1.00 20.04 H new ATOM 0 HE3 LYS A 48 6.097 9.794 5.416 1.00 20.04 H new ATOM 0 HZ1 LYS A 48 7.721 9.469 6.835 1.00 23.92 H new ATOM 0 HZ2 LYS A 48 6.644 8.979 8.053 1.00 23.92 H new ATOM 0 HZ3 LYS A 48 7.258 7.839 6.954 1.00 23.92 H new ATOM 777 N GLN A 49 0.434 8.108 7.240 1.00 8.89 N ATOM 778 CA GLN A 49 -0.257 7.721 6.056 1.00 7.18 C ATOM 779 C GLN A 49 0.617 8.071 4.831 1.00 8.23 C ATOM 780 O GLN A 49 1.330 9.072 4.735 1.00 9.70 O ATOM 781 CB GLN A 49 -1.533 8.581 5.959 1.00 11.67 C ATOM 782 CG GLN A 49 -2.459 8.058 4.885 1.00 15.82 C ATOM 783 CD GLN A 49 -3.696 9.001 4.933 1.00 20.21 C ATOM 784 OE1 GLN A 49 -4.554 8.808 5.801 1.00 23.23 O ATOM 785 NE2 GLN A 49 -3.738 10.104 4.088 1.00 20.67 N ATOM 0 H GLN A 49 0.227 9.071 7.505 1.00 8.89 H new ATOM 0 HA GLN A 49 -0.482 6.655 6.081 1.00 7.18 H new ATOM 0 HB2 GLN A 49 -2.049 8.583 6.919 1.00 11.67 H new ATOM 0 HB3 GLN A 49 -1.264 9.614 5.740 1.00 11.67 H new ATOM 0 HG2 GLN A 49 -1.982 8.081 3.905 1.00 15.82 H new ATOM 0 HG3 GLN A 49 -2.743 7.023 5.077 1.00 15.82 H new ATOM 0 HE21 GLN A 49 -3.013 10.233 3.382 1.00 20.67 H new ATOM 0 HE22 GLN A 49 -4.493 10.784 4.174 1.00 20.67 H new ATOM 794 N LEU A 50 0.587 7.202 3.852 1.00 6.51 N ATOM 795 CA LEU A 50 1.488 7.337 2.669 1.00 7.41 C ATOM 796 C LEU A 50 0.708 7.953 1.470 1.00 8.27 C ATOM 797 O LEU A 50 -0.445 7.556 1.212 1.00 8.34 O ATOM 798 CB LEU A 50 1.986 6.036 2.081 1.00 7.13 C ATOM 799 CG LEU A 50 2.622 5.132 3.170 1.00 7.53 C ATOM 800 CD1 LEU A 50 3.201 3.830 2.480 1.00 8.14 C ATOM 801 CD2 LEU A 50 3.696 5.828 4.015 1.00 9.11 C ATOM 0 H LEU A 50 -0.033 6.393 3.823 1.00 6.51 H new ATOM 0 HA LEU A 50 2.315 7.930 3.060 1.00 7.41 H new ATOM 0 HB2 LEU A 50 1.159 5.509 1.606 1.00 7.13 H new ATOM 0 HB3 LEU A 50 2.721 6.244 1.303 1.00 7.13 H new ATOM 0 HG LEU A 50 1.832 4.874 3.876 1.00 7.53 H new ATOM 0 HD11 LEU A 50 3.651 3.187 3.236 1.00 8.14 H new ATOM 0 HD12 LEU A 50 2.394 3.294 1.981 1.00 8.14 H new ATOM 0 HD13 LEU A 50 3.957 4.112 1.747 1.00 8.14 H new ATOM 0 HD21 LEU A 50 4.090 5.128 4.752 1.00 9.11 H new ATOM 0 HD22 LEU A 50 4.505 6.167 3.368 1.00 9.11 H new ATOM 0 HD23 LEU A 50 3.258 6.685 4.527 1.00 9.11 H new ATOM 813 N GLU A 51 1.419 8.797 0.736 1.00 9.43 N ATOM 814 CA GLU A 51 0.873 9.457 -0.459 1.00 11.90 C ATOM 815 C GLU A 51 1.073 8.605 -1.683 1.00 11.49 C ATOM 816 O GLU A 51 2.027 7.853 -1.715 1.00 9.88 O ATOM 817 CB GLU A 51 1.464 10.850 -0.736 1.00 16.56 C ATOM 818 CG GLU A 51 1.027 11.945 0.240 1.00 26.06 C ATOM 819 CD GLU A 51 -0.327 12.539 -0.078 1.00 29.86 C ATOM 820 OE1 GLU A 51 -1.372 11.858 0.084 1.00 33.44 O ATOM 821 OE2 GLU A 51 -0.417 13.730 -0.550 1.00 32.13 O ATOM 0 H GLU A 51 2.386 9.048 0.944 1.00 9.43 H new ATOM 0 HA GLU A 51 -0.187 9.588 -0.243 1.00 11.90 H new ATOM 0 HB2 GLU A 51 2.551 10.778 -0.714 1.00 16.56 H new ATOM 0 HB3 GLU A 51 1.185 11.152 -1.746 1.00 16.56 H new ATOM 0 HG2 GLU A 51 1.005 11.532 1.249 1.00 26.06 H new ATOM 0 HG3 GLU A 51 1.772 12.740 0.237 1.00 26.06 H new ATOM 828 N ASP A 52 0.148 8.610 -2.597 1.00 12.71 N ATOM 829 CA ASP A 52 0.069 7.815 -3.745 1.00 16.56 C ATOM 830 C ASP A 52 1.193 7.958 -4.781 1.00 15.83 C ATOM 831 O ASP A 52 1.721 7.016 -5.397 1.00 17.21 O ATOM 832 CB ASP A 52 -1.328 8.089 -4.443 1.00 21.05 C ATOM 833 CG ASP A 52 -2.439 8.035 -3.457 1.00 25.12 C ATOM 834 OD1 ASP A 52 -2.602 8.960 -2.610 1.00 28.37 O ATOM 835 OD2 ASP A 52 -3.040 6.943 -3.353 1.00 25.82 O ATOM 0 H ASP A 52 -0.646 9.247 -2.530 1.00 12.71 H new ATOM 0 HA ASP A 52 0.182 6.793 -3.384 1.00 16.56 H new ATOM 0 HB2 ASP A 52 -1.312 9.067 -4.924 1.00 21.05 H new ATOM 0 HB3 ASP A 52 -1.497 7.351 -5.227 1.00 21.05 H new ATOM 840 N GLY A 53 1.600 9.224 -5.015 1.00 15.00 N ATOM 841 CA GLY A 53 2.522 9.607 -6.049 1.00 11.77 C ATOM 842 C GLY A 53 3.998 9.493 -5.658 1.00 11.10 C ATOM 843 O GLY A 53 4.932 9.640 -6.439 1.00 11.25 O ATOM 0 H GLY A 53 1.273 10.015 -4.460 1.00 15.00 H new ATOM 0 HA2 GLY A 53 2.343 8.986 -6.926 1.00 11.77 H new ATOM 0 HA3 GLY A 53 2.315 10.637 -6.340 1.00 11.77 H new ATOM 847 N ARG A 54 4.264 9.119 -4.304 1.00 8.53 N ATOM 848 CA ARG A 54 5.631 8.945 -3.818 1.00 9.05 C ATOM 849 C ARG A 54 5.946 7.498 -3.937 1.00 8.96 C ATOM 850 O ARG A 54 5.058 6.674 -4.158 1.00 11.60 O ATOM 851 CB ARG A 54 5.668 9.306 -2.342 1.00 7.97 C ATOM 852 CG ARG A 54 5.360 10.737 -2.002 1.00 9.62 C ATOM 853 CD ARG A 54 6.515 11.694 -2.617 1.00 12.20 C ATOM 854 NE ARG A 54 6.073 13.035 -2.276 1.00 18.23 N ATOM 855 CZ ARG A 54 6.742 13.790 -1.407 1.00 22.08 C ATOM 856 NH1 ARG A 54 7.990 13.504 -1.061 1.00 25.50 N ATOM 857 NH2 ARG A 54 6.137 14.824 -0.814 1.00 23.38 N ATOM 0 H ARG A 54 3.541 8.953 -3.604 1.00 8.53 H new ATOM 0 HA ARG A 54 6.332 9.564 -4.378 1.00 9.05 H new ATOM 0 HB2 ARG A 54 4.958 8.668 -1.815 1.00 7.97 H new ATOM 0 HB3 ARG A 54 6.659 9.067 -1.955 1.00 7.97 H new ATOM 0 HG2 ARG A 54 4.387 11.017 -2.405 1.00 9.62 H new ATOM 0 HG3 ARG A 54 5.305 10.862 -0.921 1.00 9.62 H new ATOM 0 HD2 ARG A 54 7.490 11.472 -2.184 1.00 12.20 H new ATOM 0 HD3 ARG A 54 6.608 11.566 -3.695 1.00 12.20 H new ATOM 0 HE ARG A 54 5.230 13.407 -2.713 1.00 18.23 H new ATOM 0 HH11 ARG A 54 8.457 12.691 -1.463 1.00 25.50 H new ATOM 0 HH12 ARG A 54 8.483 14.097 -0.393 1.00 25.50 H new ATOM 0 HH21 ARG A 54 5.162 15.035 -1.027 1.00 23.38 H new ATOM 0 HH22 ARG A 54 6.650 15.402 -0.148 1.00 23.38 H new ATOM 871 N THR A 55 7.294 7.154 -3.890 1.00 9.05 N ATOM 872 CA THR A 55 7.839 5.811 -4.167 1.00 9.03 C ATOM 873 C THR A 55 8.213 5.180 -2.819 1.00 8.15 C ATOM 874 O THR A 55 8.315 5.877 -1.809 1.00 5.91 O ATOM 875 CB THR A 55 9.044 5.802 -5.091 1.00 11.15 C ATOM 876 OG1 THR A 55 10.255 6.397 -4.604 1.00 11.95 O ATOM 877 CG2 THR A 55 8.637 6.442 -6.361 1.00 11.71 C ATOM 0 H THR A 55 8.018 7.832 -3.653 1.00 9.05 H new ATOM 0 HA THR A 55 7.071 5.244 -4.693 1.00 9.03 H new ATOM 0 HB THR A 55 9.320 4.753 -5.201 1.00 11.15 H new ATOM 0 HG1 THR A 55 10.044 7.018 -3.876 1.00 11.95 H new ATOM 0 HG21 THR A 55 9.481 6.452 -7.050 1.00 11.71 H new ATOM 0 HG22 THR A 55 7.814 5.881 -6.804 1.00 11.71 H new ATOM 0 HG23 THR A 55 8.315 7.465 -6.166 1.00 11.71 H new ATOM 885 N LEU A 56 8.391 3.781 -2.737 1.00 6.91 N ATOM 886 CA LEU A 56 8.893 3.088 -1.569 1.00 8.29 C ATOM 887 C LEU A 56 10.210 3.577 -0.989 1.00 8.05 C ATOM 888 O LEU A 56 10.455 3.582 0.200 1.00 10.17 O ATOM 889 CB LEU A 56 8.800 1.644 -1.954 1.00 6.60 C ATOM 890 CG LEU A 56 7.432 1.023 -2.420 1.00 7.73 C ATOM 891 CD1 LEU A 56 7.701 -0.301 -3.163 1.00 9.85 C ATOM 892 CD2 LEU A 56 6.469 1.009 -1.257 1.00 8.64 C ATOM 0 H LEU A 56 8.173 3.154 -3.511 1.00 6.91 H new ATOM 0 HA LEU A 56 8.297 3.301 -0.681 1.00 8.29 H new ATOM 0 HB2 LEU A 56 9.517 1.480 -2.758 1.00 6.60 H new ATOM 0 HB3 LEU A 56 9.142 1.061 -1.098 1.00 6.60 H new ATOM 0 HG LEU A 56 6.914 1.626 -3.165 1.00 7.73 H new ATOM 0 HD11 LEU A 56 6.755 -0.735 -3.488 1.00 9.85 H new ATOM 0 HD12 LEU A 56 8.330 -0.109 -4.033 1.00 9.85 H new ATOM 0 HD13 LEU A 56 8.209 -0.997 -2.495 1.00 9.85 H new ATOM 0 HD21 LEU A 56 5.519 0.579 -1.576 1.00 8.64 H new ATOM 0 HD22 LEU A 56 6.885 0.409 -0.447 1.00 8.64 H new ATOM 0 HD23 LEU A 56 6.306 2.028 -0.907 1.00 8.64 H new ATOM 904 N SER A 57 11.118 4.088 -1.883 1.00 8.92 N ATOM 905 CA SER A 57 12.446 4.579 -1.444 1.00 9.00 C ATOM 906 C SER A 57 12.218 5.824 -0.503 1.00 9.44 C ATOM 907 O SER A 57 12.800 5.940 0.605 1.00 10.91 O ATOM 908 CB SER A 57 13.415 5.016 -2.593 1.00 10.32 C ATOM 909 OG SER A 57 12.878 6.003 -3.445 1.00 13.59 O ATOM 0 H SER A 57 10.950 4.165 -2.886 1.00 8.92 H new ATOM 0 HA SER A 57 12.928 3.736 -0.948 1.00 9.00 H new ATOM 0 HB2 SER A 57 14.339 5.392 -2.153 1.00 10.32 H new ATOM 0 HB3 SER A 57 13.678 4.141 -3.187 1.00 10.32 H new ATOM 0 HG SER A 57 11.942 5.791 -3.642 1.00 13.59 H new ATOM 915 N ASP A 58 11.193 6.742 -0.791 1.00 9.11 N ATOM 916 CA ASP A 58 10.925 7.977 -0.069 1.00 7.91 C ATOM 917 C ASP A 58 10.466 7.656 1.407 1.00 9.12 C ATOM 918 O ASP A 58 10.693 8.419 2.358 1.00 8.61 O ATOM 919 CB ASP A 58 9.923 8.869 -0.759 1.00 8.41 C ATOM 920 CG ASP A 58 10.400 9.060 -2.165 1.00 11.50 C ATOM 921 OD1 ASP A 58 11.410 9.783 -2.380 1.00 10.05 O ATOM 922 OD2 ASP A 58 9.775 8.480 -3.082 1.00 11.70 O ATOM 0 H ASP A 58 10.541 6.594 -1.561 1.00 9.11 H new ATOM 0 HA ASP A 58 11.860 8.536 -0.047 1.00 7.91 H new ATOM 0 HB2 ASP A 58 8.931 8.416 -0.747 1.00 8.41 H new ATOM 0 HB3 ASP A 58 9.842 9.827 -0.246 1.00 8.41 H new ATOM 927 N TYR A 59 9.748 6.500 1.553 1.00 7.97 N ATOM 928 CA TYR A 59 9.215 6.024 2.822 1.00 8.45 C ATOM 929 C TYR A 59 10.056 5.013 3.556 1.00 10.98 C ATOM 930 O TYR A 59 9.656 4.494 4.609 1.00 12.95 O ATOM 931 CB TYR A 59 7.757 5.406 2.573 1.00 7.94 C ATOM 932 CG TYR A 59 6.808 6.406 2.049 1.00 6.91 C ATOM 933 CD1 TYR A 59 6.652 7.615 2.804 1.00 4.59 C ATOM 934 CD2 TYR A 59 6.010 6.222 0.844 1.00 6.98 C ATOM 935 CE1 TYR A 59 5.792 8.634 2.429 1.00 5.39 C ATOM 936 CE2 TYR A 59 5.214 7.317 0.475 1.00 6.52 C ATOM 937 CZ TYR A 59 5.085 8.456 1.244 1.00 6.76 C ATOM 938 OH TYR A 59 4.300 9.495 0.815 1.00 7.63 O ATOM 0 H TYR A 59 9.534 5.883 0.770 1.00 7.97 H new ATOM 0 HA TYR A 59 9.197 6.901 3.470 1.00 8.45 H new ATOM 0 HB2 TYR A 59 7.832 4.576 1.870 1.00 7.94 H new ATOM 0 HB3 TYR A 59 7.373 4.999 3.508 1.00 7.94 H new ATOM 0 HD1 TYR A 59 7.232 7.737 3.707 1.00 4.59 H new ATOM 0 HD2 TYR A 59 6.030 5.305 0.274 1.00 6.98 H new ATOM 0 HE1 TYR A 59 5.676 9.525 3.028 1.00 5.39 H new ATOM 0 HE2 TYR A 59 4.674 7.266 -0.459 1.00 6.52 H new ATOM 0 HH TYR A 59 4.689 10.344 1.113 1.00 7.63 H new ATOM 948 N ASN A 60 11.264 4.728 3.038 1.00 12.38 N ATOM 949 CA ASN A 60 12.259 3.808 3.574 1.00 13.94 C ATOM 950 C ASN A 60 11.816 2.402 3.666 1.00 14.16 C ATOM 951 O ASN A 60 11.923 1.762 4.713 1.00 14.26 O ATOM 952 CB ASN A 60 12.978 4.218 4.881 1.00 19.23 C ATOM 953 CG ASN A 60 13.215 5.736 4.972 1.00 22.65 C ATOM 954 OD1 ASN A 60 13.851 6.262 4.073 1.00 25.45 O ATOM 955 ND2 ASN A 60 12.770 6.399 6.051 1.00 24.09 N ATOM 0 H ASN A 60 11.584 5.169 2.176 1.00 12.38 H new ATOM 0 HA ASN A 60 13.012 3.889 2.790 1.00 13.94 H new ATOM 0 HB2 ASN A 60 12.384 3.894 5.736 1.00 19.23 H new ATOM 0 HB3 ASN A 60 13.935 3.700 4.943 1.00 19.23 H new ATOM 0 HD21 ASN A 60 12.959 7.396 6.151 1.00 24.09 H new ATOM 0 HD22 ASN A 60 12.243 5.905 6.771 1.00 24.09 H new ATOM 962 N ILE A 61 11.347 1.827 2.552 1.00 11.08 N ATOM 963 CA ILE A 61 10.678 0.544 2.545 1.00 11.78 C ATOM 964 C ILE A 61 11.601 -0.497 1.879 1.00 13.74 C ATOM 965 O ILE A 61 12.328 -0.102 0.995 1.00 14.60 O ATOM 966 CB ILE A 61 9.264 0.531 1.994 1.00 11.80 C ATOM 967 CG1 ILE A 61 8.386 1.469 2.918 1.00 11.56 C ATOM 968 CG2 ILE A 61 8.675 -0.937 1.903 1.00 13.29 C ATOM 969 CD1 ILE A 61 6.945 1.651 2.505 1.00 11.42 C ATOM 0 H ILE A 61 11.428 2.252 1.628 1.00 11.08 H new ATOM 0 HA ILE A 61 10.508 0.276 3.588 1.00 11.78 H new ATOM 0 HB ILE A 61 9.258 0.905 0.970 1.00 11.80 H new ATOM 0 HG12 ILE A 61 8.404 1.066 3.931 1.00 11.56 H new ATOM 0 HG13 ILE A 61 8.858 2.451 2.957 1.00 11.56 H new ATOM 0 HG21 ILE A 61 7.662 -0.898 1.504 1.00 13.29 H new ATOM 0 HG22 ILE A 61 9.301 -1.540 1.246 1.00 13.29 H new ATOM 0 HG23 ILE A 61 8.656 -1.384 2.897 1.00 13.29 H new ATOM 0 HD11 ILE A 61 6.445 2.313 3.212 1.00 11.42 H new ATOM 0 HD12 ILE A 61 6.905 2.089 1.508 1.00 11.42 H new ATOM 0 HD13 ILE A 61 6.444 0.683 2.497 1.00 11.42 H new ATOM 981 N GLN A 62 11.658 -1.708 2.477 1.00 13.97 N ATOM 982 CA GLN A 62 12.623 -2.780 2.406 1.00 15.52 C ATOM 983 C GLN A 62 12.020 -4.205 2.546 1.00 13.94 C ATOM 984 O GLN A 62 10.859 -4.384 2.864 1.00 12.15 O ATOM 985 CB GLN A 62 13.756 -2.548 3.512 1.00 19.53 C ATOM 986 CG GLN A 62 13.170 -2.539 4.979 1.00 26.38 C ATOM 987 CD GLN A 62 14.242 -2.543 6.152 1.00 30.61 C ATOM 988 OE1 GLN A 62 14.526 -3.546 6.810 1.00 33.23 O ATOM 989 NE2 GLN A 62 15.011 -1.455 6.229 1.00 32.71 N ATOM 0 H GLN A 62 10.904 -1.973 3.111 1.00 13.97 H new ATOM 0 HA GLN A 62 13.044 -2.744 1.401 1.00 15.52 H new ATOM 0 HB2 GLN A 62 14.508 -3.333 3.429 1.00 19.53 H new ATOM 0 HB3 GLN A 62 14.260 -1.601 3.319 1.00 19.53 H new ATOM 0 HG2 GLN A 62 12.539 -1.658 5.092 1.00 26.38 H new ATOM 0 HG3 GLN A 62 12.526 -3.410 5.098 1.00 26.38 H new ATOM 0 HE21 GLN A 62 14.776 -0.625 5.685 1.00 32.71 H new ATOM 0 HE22 GLN A 62 15.834 -1.453 6.832 1.00 32.71 H new ATOM 998 N LYS A 63 12.857 -5.243 2.275 1.00 11.73 N ATOM 999 CA LYS A 63 12.386 -6.681 2.323 1.00 11.97 C ATOM 1000 C LYS A 63 11.631 -7.109 3.615 1.00 10.41 C ATOM 1001 O LYS A 63 12.015 -6.924 4.746 1.00 9.59 O ATOM 1002 CB LYS A 63 13.523 -7.635 2.029 1.00 13.73 C ATOM 1003 CG LYS A 63 14.777 -7.662 2.887 1.00 16.98 C ATOM 1004 CD LYS A 63 15.871 -8.624 2.315 1.00 20.19 C ATOM 1005 CE LYS A 63 17.011 -9.084 3.220 1.00 23.42 C ATOM 1006 NZ LYS A 63 17.998 -9.977 2.514 1.00 25.97 N ATOM 0 H LYS A 63 13.840 -5.131 2.026 1.00 11.73 H new ATOM 0 HA LYS A 63 11.634 -6.739 1.536 1.00 11.97 H new ATOM 0 HB2 LYS A 63 13.105 -8.642 2.047 1.00 13.73 H new ATOM 0 HB3 LYS A 63 13.843 -7.441 1.005 1.00 13.73 H new ATOM 0 HG2 LYS A 63 15.186 -6.654 2.960 1.00 16.98 H new ATOM 0 HG3 LYS A 63 14.515 -7.974 3.898 1.00 16.98 H new ATOM 0 HD2 LYS A 63 15.363 -9.516 1.949 1.00 20.19 H new ATOM 0 HD3 LYS A 63 16.317 -8.134 1.450 1.00 20.19 H new ATOM 0 HE2 LYS A 63 17.534 -8.210 3.610 1.00 23.42 H new ATOM 0 HE3 LYS A 63 16.596 -9.616 4.076 1.00 23.42 H new ATOM 0 HZ1 LYS A 63 18.748 -10.257 3.177 1.00 25.97 H new ATOM 0 HZ2 LYS A 63 17.510 -10.826 2.164 1.00 25.97 H new ATOM 0 HZ3 LYS A 63 18.418 -9.465 1.712 1.00 25.97 H new ATOM 1020 N GLU A 64 10.453 -7.676 3.336 1.00 10.04 N ATOM 1021 CA GLU A 64 9.488 -8.254 4.246 1.00 10.94 C ATOM 1022 C GLU A 64 8.745 -7.213 5.057 1.00 9.74 C ATOM 1023 O GLU A 64 8.041 -7.499 6.014 1.00 9.42 O ATOM 1024 CB GLU A 64 10.069 -9.436 5.088 1.00 18.31 C ATOM 1025 CG GLU A 64 10.573 -10.668 4.213 1.00 24.16 C ATOM 1026 CD GLU A 64 11.046 -11.905 4.980 1.00 29.00 C ATOM 1027 OE1 GLU A 64 10.215 -12.517 5.686 1.00 32.61 O ATOM 1028 OE2 GLU A 64 12.236 -12.303 4.828 1.00 31.72 O ATOM 0 H GLU A 64 10.131 -7.743 2.371 1.00 10.04 H new ATOM 0 HA GLU A 64 8.722 -8.716 3.624 1.00 10.94 H new ATOM 0 HB2 GLU A 64 10.900 -9.066 5.689 1.00 18.31 H new ATOM 0 HB3 GLU A 64 9.304 -9.785 5.782 1.00 18.31 H new ATOM 0 HG2 GLU A 64 9.763 -10.968 3.549 1.00 24.16 H new ATOM 0 HG3 GLU A 64 11.392 -10.325 3.581 1.00 24.16 H new ATOM 1035 N SER A 65 8.853 -5.910 4.712 1.00 6.85 N ATOM 1036 CA SER A 65 8.104 -4.868 5.385 1.00 6.90 C ATOM 1037 C SER A 65 6.599 -5.108 5.385 1.00 4.72 C ATOM 1038 O SER A 65 6.062 -5.467 4.339 1.00 3.91 O ATOM 1039 CB SER A 65 8.272 -3.461 4.810 1.00 7.28 C ATOM 1040 OG SER A 65 9.640 -2.979 4.733 1.00 10.56 O ATOM 0 H SER A 65 9.460 -5.572 3.965 1.00 6.85 H new ATOM 0 HA SER A 65 8.533 -4.920 6.385 1.00 6.90 H new ATOM 0 HB2 SER A 65 7.841 -3.442 3.809 1.00 7.28 H new ATOM 0 HB3 SER A 65 7.694 -2.766 5.419 1.00 7.28 H new ATOM 0 HG SER A 65 10.167 -3.581 4.167 1.00 10.56 H new ATOM 1046 N THR A 66 5.892 -4.871 6.504 1.00 4.48 N ATOM 1047 CA THR A 66 4.447 -4.976 6.543 1.00 3.80 C ATOM 1048 C THR A 66 3.918 -3.554 6.345 1.00 4.60 C ATOM 1049 O THR A 66 4.075 -2.754 7.236 1.00 5.33 O ATOM 1050 CB THR A 66 3.792 -5.544 7.814 1.00 2.85 C ATOM 1051 OG1 THR A 66 4.297 -6.930 8.053 1.00 2.15 O ATOM 1052 CG2 THR A 66 2.303 -5.683 7.651 1.00 3.40 C ATOM 0 H THR A 66 6.315 -4.604 7.393 1.00 4.48 H new ATOM 0 HA THR A 66 4.188 -5.703 5.773 1.00 3.80 H new ATOM 0 HB THR A 66 4.030 -4.860 8.628 1.00 2.85 H new ATOM 0 HG1 THR A 66 3.883 -7.294 8.863 1.00 2.15 H new ATOM 0 HG21 THR A 66 1.873 -6.087 8.567 1.00 3.40 H new ATOM 0 HG22 THR A 66 1.867 -4.706 7.445 1.00 3.40 H new ATOM 0 HG23 THR A 66 2.089 -6.357 6.822 1.00 3.40 H new ATOM 1060 N LEU A 67 3.205 -3.290 5.237 1.00 4.17 N ATOM 1061 CA LEU A 67 2.466 -2.058 4.969 1.00 3.85 C ATOM 1062 C LEU A 67 1.055 -2.352 5.429 1.00 3.80 C ATOM 1063 O LEU A 67 0.562 -3.457 5.319 1.00 5.54 O ATOM 1064 CB LEU A 67 2.312 -1.820 3.434 1.00 7.18 C ATOM 1065 CG LEU A 67 3.515 -1.030 2.757 1.00 9.67 C ATOM 1066 CD1 LEU A 67 4.853 -1.823 3.022 1.00 8.12 C ATOM 1067 CD2 LEU A 67 3.240 -0.686 1.323 1.00 11.66 C ATOM 0 H LEU A 67 3.129 -3.963 4.474 1.00 4.17 H new ATOM 0 HA LEU A 67 2.967 -1.214 5.442 1.00 3.85 H new ATOM 0 HB2 LEU A 67 2.206 -2.786 2.940 1.00 7.18 H new ATOM 0 HB3 LEU A 67 1.389 -1.269 3.257 1.00 7.18 H new ATOM 0 HG LEU A 67 3.632 -0.049 3.218 1.00 9.67 H new ATOM 0 HD11 LEU A 67 5.687 -1.293 2.563 1.00 8.12 H new ATOM 0 HD12 LEU A 67 5.021 -1.904 4.096 1.00 8.12 H new ATOM 0 HD13 LEU A 67 4.776 -2.821 2.590 1.00 8.12 H new ATOM 0 HD21 LEU A 67 4.092 -0.148 0.908 1.00 11.66 H new ATOM 0 HD22 LEU A 67 3.077 -1.601 0.754 1.00 11.66 H new ATOM 0 HD23 LEU A 67 2.351 -0.059 1.263 1.00 11.66 H new ATOM 1079 N HIS A 68 0.364 -1.354 5.906 1.00 2.94 N ATOM 1080 CA HIS A 68 -0.873 -1.525 6.595 1.00 4.17 C ATOM 1081 C HIS A 68 -1.968 -0.830 5.813 1.00 5.32 C ATOM 1082 O HIS A 68 -1.738 0.258 5.359 1.00 7.70 O ATOM 1083 CB HIS A 68 -0.749 -0.805 8.054 1.00 5.57 C ATOM 1084 CG HIS A 68 0.440 -1.189 8.902 1.00 9.95 C ATOM 1085 ND1 HIS A 68 1.660 -0.621 8.889 1.00 13.74 N ATOM 1086 CD2 HIS A 68 0.552 -2.354 9.539 1.00 12.79 C ATOM 1087 CE1 HIS A 68 2.453 -1.482 9.564 1.00 14.75 C ATOM 1088 NE2 HIS A 68 1.843 -2.538 9.993 1.00 16.30 N ATOM 0 H HIS A 68 0.656 -0.380 5.822 1.00 2.94 H new ATOM 0 HA HIS A 68 -1.102 -2.585 6.704 1.00 4.17 H new ATOM 0 HB2 HIS A 68 -0.722 0.274 7.900 1.00 5.57 H new ATOM 0 HB3 HIS A 68 -1.655 -1.024 8.619 1.00 5.57 H new ATOM 0 HD1 HIS A 68 1.928 0.266 8.463 1.00 13.74 H new ATOM 0 HD2 HIS A 68 -0.255 -3.057 9.681 1.00 12.79 H new ATOM 0 HE1 HIS A 68 3.505 -1.303 9.731 1.00 14.75 H new ATOM 1096 N LEU A 69 -3.086 -1.538 5.534 1.00 5.29 N ATOM 1097 CA LEU A 69 -4.133 -1.125 4.647 1.00 3.97 C ATOM 1098 C LEU A 69 -5.403 -0.908 5.415 1.00 5.07 C ATOM 1099 O LEU A 69 -5.897 -1.739 6.215 1.00 4.34 O ATOM 1100 CB LEU A 69 -4.251 -2.111 3.443 1.00 6.08 C ATOM 1101 CG LEU A 69 -5.305 -1.789 2.430 1.00 7.37 C ATOM 1102 CD1 LEU A 69 -4.986 -0.484 1.683 1.00 6.87 C ATOM 1103 CD2 LEU A 69 -5.355 -2.885 1.352 1.00 9.96 C ATOM 0 H LEU A 69 -3.266 -2.450 5.953 1.00 5.29 H new ATOM 0 HA LEU A 69 -3.894 -0.160 4.200 1.00 3.97 H new ATOM 0 HB2 LEU A 69 -3.287 -2.150 2.935 1.00 6.08 H new ATOM 0 HB3 LEU A 69 -4.445 -3.109 3.835 1.00 6.08 H new ATOM 0 HG LEU A 69 -6.245 -1.705 2.975 1.00 7.37 H new ATOM 0 HD11 LEU A 69 -5.771 -0.280 0.955 1.00 6.87 H new ATOM 0 HD12 LEU A 69 -4.929 0.339 2.396 1.00 6.87 H new ATOM 0 HD13 LEU A 69 -4.031 -0.584 1.168 1.00 6.87 H new ATOM 0 HD21 LEU A 69 -6.125 -2.641 0.620 1.00 9.96 H new ATOM 0 HD22 LEU A 69 -4.388 -2.949 0.853 1.00 9.96 H new ATOM 0 HD23 LEU A 69 -5.588 -3.843 1.817 1.00 9.96 H new ATOM 1115 N VAL A 70 -5.990 0.266 5.187 1.00 4.29 N ATOM 1116 CA VAL A 70 -7.221 0.796 5.703 1.00 6.26 C ATOM 1117 C VAL A 70 -8.075 1.129 4.454 1.00 9.22 C ATOM 1118 O VAL A 70 -7.667 1.718 3.461 1.00 9.36 O ATOM 1119 CB VAL A 70 -6.899 2.090 6.346 1.00 8.69 C ATOM 1120 CG1 VAL A 70 -8.087 2.735 7.022 1.00 9.76 C ATOM 1121 CG2 VAL A 70 -5.884 1.889 7.495 1.00 8.54 C ATOM 0 H VAL A 70 -5.549 0.937 4.559 1.00 4.29 H new ATOM 0 HA VAL A 70 -7.716 0.115 6.395 1.00 6.26 H new ATOM 0 HB VAL A 70 -6.525 2.711 5.532 1.00 8.69 H new ATOM 0 HG11 VAL A 70 -7.781 3.679 7.472 1.00 9.76 H new ATOM 0 HG12 VAL A 70 -8.868 2.921 6.285 1.00 9.76 H new ATOM 0 HG13 VAL A 70 -8.470 2.071 7.797 1.00 9.76 H new ATOM 0 HG21 VAL A 70 -5.660 2.851 7.955 1.00 8.54 H new ATOM 0 HG22 VAL A 70 -6.309 1.219 8.243 1.00 8.54 H new ATOM 0 HG23 VAL A 70 -4.967 1.454 7.098 1.00 8.54 H new ATOM 1131 N LEU A 71 -9.383 0.759 4.484 1.00 12.71 N ATOM 1132 CA LEU A 71 -10.247 0.941 3.348 1.00 16.06 C ATOM 1133 C LEU A 71 -11.324 2.037 3.620 1.00 18.09 C ATOM 1134 O LEU A 71 -11.719 2.419 4.716 1.00 19.26 O ATOM 1135 CB LEU A 71 -11.060 -0.296 2.910 1.00 17.10 C ATOM 1136 CG LEU A 71 -10.248 -1.563 2.558 1.00 19.37 C ATOM 1137 CD1 LEU A 71 -9.004 -1.313 1.751 1.00 17.51 C ATOM 1138 CD2 LEU A 71 -9.850 -2.426 3.747 1.00 19.57 C ATOM 0 H LEU A 71 -9.836 0.336 5.294 1.00 12.71 H new ATOM 0 HA LEU A 71 -9.536 1.201 2.564 1.00 16.06 H new ATOM 0 HB2 LEU A 71 -11.756 -0.548 3.710 1.00 17.10 H new ATOM 0 HB3 LEU A 71 -11.658 -0.021 2.041 1.00 17.10 H new ATOM 0 HG LEU A 71 -10.974 -2.103 1.950 1.00 19.37 H new ATOM 0 HD11 LEU A 71 -8.502 -2.260 1.553 1.00 17.51 H new ATOM 0 HD12 LEU A 71 -9.272 -0.840 0.806 1.00 17.51 H new ATOM 0 HD13 LEU A 71 -8.335 -0.657 2.308 1.00 17.51 H new ATOM 0 HD21 LEU A 71 -9.285 -3.290 3.397 1.00 19.57 H new ATOM 0 HD22 LEU A 71 -9.234 -1.842 4.431 1.00 19.57 H new ATOM 0 HD23 LEU A 71 -10.746 -2.765 4.266 1.00 19.57 H new ATOM 1150 N ARG A 72 -11.917 2.672 2.549 1.00 21.47 N ATOM 1151 CA ARG A 72 -12.681 3.890 2.695 1.00 25.83 C ATOM 1152 C ARG A 72 -13.755 3.893 1.541 1.00 27.74 C ATOM 1153 O ARG A 72 -13.566 3.237 0.494 1.00 30.65 O ATOM 1154 CB ARG A 72 -11.799 5.099 2.643 1.00 28.49 C ATOM 1155 CG ARG A 72 -10.931 5.238 1.344 1.00 31.79 C ATOM 1156 CD ARG A 72 -10.022 6.414 1.291 1.00 34.05 C ATOM 1157 NE ARG A 72 -11.008 7.565 1.182 1.00 35.08 N ATOM 1158 CZ ARG A 72 -11.176 8.354 0.119 1.00 34.67 C ATOM 1159 NH1 ARG A 72 -10.450 8.320 -0.986 1.00 34.97 N ATOM 1160 NH2 ARG A 72 -12.120 9.256 0.081 1.00 35.02 N ATOM 0 H ARG A 72 -11.859 2.331 1.589 1.00 21.47 H new ATOM 0 HA ARG A 72 -13.170 3.928 3.668 1.00 25.83 H new ATOM 0 HB2 ARG A 72 -12.422 5.988 2.741 1.00 28.49 H new ATOM 0 HB3 ARG A 72 -11.133 5.080 3.505 1.00 28.49 H new ATOM 0 HG2 ARG A 72 -10.331 4.335 1.233 1.00 31.79 H new ATOM 0 HG3 ARG A 72 -11.601 5.283 0.486 1.00 31.79 H new ATOM 0 HD2 ARG A 72 -9.401 6.491 2.183 1.00 34.05 H new ATOM 0 HD3 ARG A 72 -9.348 6.371 0.436 1.00 34.05 H new ATOM 0 HE ARG A 72 -11.595 7.751 1.995 1.00 35.08 H new ATOM 0 HH11 ARG A 72 -9.687 7.649 -1.075 1.00 34.97 H new ATOM 0 HH12 ARG A 72 -10.653 8.965 -1.750 1.00 34.97 H new ATOM 0 HH21 ARG A 72 -12.749 9.369 0.876 1.00 35.02 H new ATOM 0 HH22 ARG A 72 -12.228 9.847 -0.743 1.00 35.02 H new ATOM 1174 N LEU A 73 -14.855 4.575 1.703 1.00 28.93 N ATOM 1175 CA LEU A 73 -15.814 4.978 0.654 1.00 30.76 C ATOM 1176 C LEU A 73 -15.167 5.956 -0.248 1.00 32.18 C ATOM 1177 O LEU A 73 -14.304 6.691 0.189 1.00 32.31 O ATOM 1178 CB LEU A 73 -17.121 5.452 1.377 1.00 30.53 C ATOM 1179 CG LEU A 73 -17.746 4.442 2.418 1.00 30.16 C ATOM 1180 CD1 LEU A 73 -18.971 5.116 3.129 1.00 29.57 C ATOM 1181 CD2 LEU A 73 -18.102 3.160 1.680 1.00 29.11 C ATOM 0 H LEU A 73 -15.145 4.897 2.626 1.00 28.93 H new ATOM 0 HA LEU A 73 -16.111 4.164 -0.008 1.00 30.76 H new ATOM 0 HB2 LEU A 73 -16.907 6.388 1.893 1.00 30.53 H new ATOM 0 HB3 LEU A 73 -17.872 5.671 0.618 1.00 30.53 H new ATOM 0 HG LEU A 73 -17.039 4.183 3.207 1.00 30.16 H new ATOM 0 HD11 LEU A 73 -19.403 4.420 3.848 1.00 29.57 H new ATOM 0 HD12 LEU A 73 -18.640 6.015 3.649 1.00 29.57 H new ATOM 0 HD13 LEU A 73 -19.722 5.382 2.385 1.00 29.57 H new ATOM 0 HD21 LEU A 73 -18.536 2.446 2.380 1.00 29.11 H new ATOM 0 HD22 LEU A 73 -18.823 3.381 0.893 1.00 29.11 H new ATOM 0 HD23 LEU A 73 -17.202 2.733 1.238 1.00 29.11 H new ATOM 1193 N ARG A 74 -15.633 5.959 -1.514 1.00 33.82 N ATOM 1194 CA ARG A 74 -15.095 6.797 -2.526 1.00 35.33 C ATOM 1195 C ARG A 74 -15.294 8.284 -2.323 1.00 36.22 C ATOM 1196 O ARG A 74 -14.431 9.070 -2.617 1.00 36.70 O ATOM 1197 CB ARG A 74 -15.802 6.407 -3.834 1.00 36.91 C ATOM 1198 CG ARG A 74 -15.209 7.008 -5.163 1.00 38.62 C ATOM 1199 CD ARG A 74 -13.722 6.612 -5.526 1.00 39.75 C ATOM 1200 NE ARG A 74 -13.341 7.281 -6.879 1.00 41.13 N ATOM 1201 CZ ARG A 74 -12.956 6.635 -7.973 1.00 41.91 C ATOM 1202 NH1 ARG A 74 -13.251 5.371 -8.229 1.00 42.75 N ATOM 1203 NH2 ARG A 74 -12.145 7.274 -8.899 1.00 41.93 N ATOM 0 H ARG A 74 -16.398 5.365 -1.832 1.00 33.82 H new ATOM 0 HA ARG A 74 -14.016 6.643 -2.521 1.00 35.33 H new ATOM 0 HB2 ARG A 74 -15.790 5.320 -3.917 1.00 36.91 H new ATOM 0 HB3 ARG A 74 -16.847 6.709 -3.760 1.00 36.91 H new ATOM 0 HG2 ARG A 74 -15.852 6.705 -5.989 1.00 38.62 H new ATOM 0 HG3 ARG A 74 -15.265 8.095 -5.098 1.00 38.62 H new ATOM 0 HD2 ARG A 74 -13.042 6.938 -4.739 1.00 39.75 H new ATOM 0 HD3 ARG A 74 -13.627 5.529 -5.601 1.00 39.75 H new ATOM 0 HE ARG A 74 -13.391 8.299 -6.929 1.00 41.13 H new ATOM 0 HH11 ARG A 74 -13.807 4.832 -7.565 1.00 42.75 H new ATOM 0 HH12 ARG A 74 -12.923 4.935 -9.091 1.00 42.75 H new ATOM 0 HH21 ARG A 74 -11.847 8.236 -8.738 1.00 41.93 H new ATOM 0 HH22 ARG A 74 -11.847 6.782 -9.741 1.00 41.93 H new ATOM 1217 N GLY A 75 -16.469 8.640 -1.771 1.00 36.31 N ATOM 1218 CA GLY A 75 -16.760 9.971 -1.287 1.00 36.07 C ATOM 1219 C GLY A 75 -16.337 10.176 0.181 1.00 36.16 C ATOM 1220 O GLY A 75 -16.617 11.252 0.717 1.00 36.26 O ATOM 0 H GLY A 75 -17.245 7.988 -1.654 1.00 36.31 H new ATOM 0 HA2 GLY A 75 -16.248 10.701 -1.914 1.00 36.07 H new ATOM 0 HA3 GLY A 75 -17.829 10.162 -1.383 1.00 36.07 H new ATOM 1224 N GLY A 76 -15.604 9.225 0.829 1.00 36.05 N ATOM 1225 CA GLY A 76 -15.298 9.395 2.227 1.00 36.19 C ATOM 1226 C GLY A 76 -13.791 9.432 2.505 1.00 36.20 C ATOM 1227 O GLY A 76 -13.154 8.409 2.843 1.00 0.00 O ATOM 1228 OXT GLY A 76 -13.256 10.619 2.409 1.00 0.00 O ATOM 0 H GLY A 76 -15.239 8.374 0.401 1.00 36.05 H new ATOM 0 HA2 GLY A 76 -15.751 10.320 2.584 1.00 36.19 H new ATOM 0 HA3 GLY A 76 -15.748 8.580 2.794 1.00 36.19 H new TER 1232 GLY A 76