USER MOD reduce.3.24.130724 H: found=0, std=0, add=438, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 436 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 Single : A 1 ARG N :NH3+ 142:sc= 0.164 (180deg=-0.0633) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -66:sc= 0.904 USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 30:sc= -0.0155 USER MOD Single : A 24 ASN : amide:sc= 0.572 K(o=0.57,f=-7!) USER MOD Single : A 26 LYS NZ :NH3+ 144:sc= -0.0498 (180deg=-0.457) USER MOD Single : A 31 GLN : amide:sc= -2.2! K(o=-2.2!,f=-0.099) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -20:sc= -0.0547 USER MOD Single : A 41 LYS NZ :NH3+ 167:sc= 1.37 (180deg=1.28) USER MOD Single : A 43 ASN : amide:sc= 0.972 K(o=0.97,f=-6.8!) USER MOD Single : A 44 ASN : amide:sc= 0.235 X(o=0.23,f=-0.063) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -170:sc= -0.154 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 76:sc= 0.962 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 -6.602 4.328 13.899 1.00 1.56 N ATOM 2 CA ARG A 1 -6.074 4.004 12.563 1.00 1.22 C ATOM 3 C ARG A 1 -7.023 4.617 11.540 1.00 1.08 C ATOM 4 O ARG A 1 -8.217 4.622 11.835 1.00 1.24 O ATOM 5 CB ARG A 1 -5.912 2.488 12.366 1.00 1.26 C ATOM 6 CG ARG A 1 -7.194 1.632 12.402 1.00 1.62 C ATOM 7 CD ARG A 1 -7.916 1.497 11.045 1.00 1.34 C ATOM 8 NE ARG A 1 -8.413 0.122 10.843 1.00 1.79 N ATOM 9 CZ ARG A 1 -9.467 -0.441 11.458 1.00 2.81 C ATOM 10 NH1 ARG A 1 -10.289 0.307 12.201 1.00 3.53 N ATOM 11 NH2 ARG A 1 -9.684 -1.756 11.338 1.00 3.81 N ATOM 0 H1 ARG A 1 -6.460 3.517 14.534 1.00 1.56 H new ATOM 0 H2 ARG A 1 -6.101 5.157 14.279 1.00 1.56 H new ATOM 0 H3 ARG A 1 -7.618 4.540 13.829 1.00 1.56 H new ATOM 0 HA ARG A 1 -5.074 4.420 12.440 1.00 1.22 H new ATOM 0 HB2 ARG A 1 -5.422 2.322 11.407 1.00 1.26 H new ATOM 0 HB3 ARG A 1 -5.237 2.117 13.137 1.00 1.26 H new ATOM 0 HG2 ARG A 1 -6.940 0.636 12.764 1.00 1.62 H new ATOM 0 HG3 ARG A 1 -7.885 2.067 13.124 1.00 1.62 H new ATOM 0 HD2 ARG A 1 -8.749 2.198 11.001 1.00 1.34 H new ATOM 0 HD3 ARG A 1 -7.233 1.763 10.238 1.00 1.34 H new ATOM 0 HE ARG A 1 -7.908 -0.457 10.172 1.00 1.79 H new ATOM 0 HH11 ARG A 1 -10.117 1.307 12.302 1.00 3.53 H new ATOM 0 HH12 ARG A 1 -11.088 -0.123 12.667 1.00 3.53 H new ATOM 0 HH21 ARG A 1 -9.050 -2.329 10.781 1.00 3.81 H new ATOM 0 HH22 ARG A 1 -10.483 -2.186 11.804 1.00 3.81 H new ATOM 25 N PRO A 2 -6.540 5.171 10.418 1.00 0.87 N ATOM 26 CA PRO A 2 -7.400 5.844 9.462 1.00 0.73 C ATOM 27 C PRO A 2 -8.184 4.845 8.617 1.00 0.62 C ATOM 28 O PRO A 2 -7.726 3.729 8.376 1.00 0.76 O ATOM 29 CB PRO A 2 -6.473 6.674 8.577 1.00 0.69 C ATOM 30 CG PRO A 2 -5.092 6.028 8.717 1.00 0.74 C ATOM 31 CD PRO A 2 -5.137 5.276 10.048 1.00 0.86 C ATOM 0 HA PRO A 2 -8.138 6.463 9.973 1.00 0.73 H new ATOM 0 HB2 PRO A 2 -6.808 6.665 7.540 1.00 0.69 H new ATOM 0 HB3 PRO A 2 -6.454 7.716 8.896 1.00 0.69 H new ATOM 0 HG2 PRO A 2 -4.888 5.350 7.888 1.00 0.74 H new ATOM 0 HG3 PRO A 2 -4.303 6.780 8.716 1.00 0.74 H new ATOM 0 HD2 PRO A 2 -4.687 4.288 9.950 1.00 0.86 H new ATOM 0 HD3 PRO A 2 -4.573 5.809 10.814 1.00 0.86 H new ATOM 39 N ASP A 3 -9.341 5.274 8.109 1.00 0.64 N ATOM 40 CA ASP A 3 -10.154 4.474 7.203 1.00 0.59 C ATOM 41 C ASP A 3 -9.393 4.152 5.921 1.00 0.48 C ATOM 42 O ASP A 3 -9.560 3.074 5.350 1.00 0.42 O ATOM 43 CB ASP A 3 -11.465 5.199 6.884 1.00 0.74 C ATOM 44 CG ASP A 3 -12.331 5.365 8.123 1.00 2.53 C ATOM 45 OD1 ASP A 3 -12.699 4.321 8.702 1.00 3.78 O ATOM 46 OD2 ASP A 3 -12.570 6.536 8.484 1.00 3.53 O ATOM 0 H ASP A 3 -9.738 6.190 8.318 1.00 0.64 H new ATOM 0 HA ASP A 3 -10.388 3.532 7.699 1.00 0.59 H new ATOM 0 HB2 ASP A 3 -11.245 6.179 6.460 1.00 0.74 H new ATOM 0 HB3 ASP A 3 -12.015 4.640 6.127 1.00 0.74 H new ATOM 51 N PHE A 4 -8.518 5.057 5.467 1.00 0.53 N ATOM 52 CA PHE A 4 -7.785 4.784 4.241 1.00 0.52 C ATOM 53 C PHE A 4 -6.874 3.575 4.439 1.00 0.46 C ATOM 54 O PHE A 4 -6.502 2.921 3.475 1.00 0.48 O ATOM 55 CB PHE A 4 -7.029 6.009 3.714 1.00 0.62 C ATOM 56 CG PHE A 4 -5.752 6.340 4.455 1.00 0.61 C ATOM 57 CD1 PHE A 4 -4.596 5.565 4.234 1.00 0.66 C ATOM 58 CD2 PHE A 4 -5.679 7.463 5.299 1.00 0.64 C ATOM 59 CE1 PHE A 4 -3.461 5.750 5.038 1.00 0.75 C ATOM 60 CE2 PHE A 4 -4.514 7.695 6.051 1.00 0.72 C ATOM 61 CZ PHE A 4 -3.443 6.787 5.984 1.00 0.78 C ATOM 0 H PHE A 4 -8.310 5.950 5.915 1.00 0.53 H new ATOM 0 HA PHE A 4 -8.510 4.543 3.463 1.00 0.52 H new ATOM 0 HB2 PHE A 4 -6.790 5.845 2.663 1.00 0.62 H new ATOM 0 HB3 PHE A 4 -7.692 6.873 3.759 1.00 0.62 H new ATOM 0 HD1 PHE A 4 -4.584 4.828 3.445 1.00 0.66 H new ATOM 0 HD2 PHE A 4 -6.514 8.144 5.369 1.00 0.64 H new ATOM 0 HE1 PHE A 4 -2.606 5.099 4.930 1.00 0.75 H new ATOM 0 HE2 PHE A 4 -4.442 8.570 6.680 1.00 0.72 H new ATOM 0 HZ PHE A 4 -2.607 6.887 6.660 1.00 0.78 H new ATOM 71 N CYS A 5 -6.539 3.231 5.688 1.00 0.45 N ATOM 72 CA CYS A 5 -5.720 2.062 5.956 1.00 0.50 C ATOM 73 C CYS A 5 -6.410 0.762 5.521 1.00 0.45 C ATOM 74 O CYS A 5 -5.773 -0.286 5.494 1.00 0.66 O ATOM 75 CB CYS A 5 -5.336 2.012 7.438 1.00 0.69 C ATOM 76 SG CYS A 5 -3.639 1.462 7.661 1.00 1.19 S ATOM 0 H CYS A 5 -6.825 3.748 6.520 1.00 0.45 H new ATOM 0 HA CYS A 5 -4.811 2.151 5.361 1.00 0.50 H new ATOM 0 HB2 CYS A 5 -5.460 3.000 7.881 1.00 0.69 H new ATOM 0 HB3 CYS A 5 -6.010 1.339 7.967 1.00 0.69 H new ATOM 81 N LEU A 6 -7.711 0.806 5.204 1.00 0.34 N ATOM 82 CA LEU A 6 -8.441 -0.342 4.688 1.00 0.35 C ATOM 83 C LEU A 6 -8.584 -0.281 3.157 1.00 0.36 C ATOM 84 O LEU A 6 -9.176 -1.194 2.579 1.00 0.49 O ATOM 85 CB LEU A 6 -9.806 -0.456 5.392 1.00 0.39 C ATOM 86 CG LEU A 6 -9.687 -0.443 6.933 1.00 0.46 C ATOM 87 CD1 LEU A 6 -10.037 0.914 7.542 1.00 0.52 C ATOM 88 CD2 LEU A 6 -10.610 -1.485 7.566 1.00 0.57 C ATOM 0 H LEU A 6 -8.282 1.646 5.301 1.00 0.34 H new ATOM 0 HA LEU A 6 -7.870 -1.244 4.907 1.00 0.35 H new ATOM 0 HB2 LEU A 6 -10.444 0.369 5.074 1.00 0.39 H new ATOM 0 HB3 LEU A 6 -10.296 -1.377 5.078 1.00 0.39 H new ATOM 0 HG LEU A 6 -8.642 -0.671 7.145 1.00 0.46 H new ATOM 0 HD11 LEU A 6 -9.936 0.863 8.626 1.00 0.52 H new ATOM 0 HD12 LEU A 6 -9.361 1.674 7.150 1.00 0.52 H new ATOM 0 HD13 LEU A 6 -11.064 1.174 7.285 1.00 0.52 H new ATOM 0 HD21 LEU A 6 -10.505 -1.453 8.650 1.00 0.57 H new ATOM 0 HD22 LEU A 6 -11.643 -1.268 7.295 1.00 0.57 H new ATOM 0 HD23 LEU A 6 -10.340 -2.477 7.204 1.00 0.57 H new ATOM 100 N GLU A 7 -8.074 0.765 2.484 1.00 0.39 N ATOM 101 CA GLU A 7 -8.242 0.914 1.046 1.00 0.48 C ATOM 102 C GLU A 7 -7.441 -0.163 0.299 1.00 0.45 C ATOM 103 O GLU A 7 -6.332 -0.496 0.728 1.00 0.57 O ATOM 104 CB GLU A 7 -7.907 2.351 0.594 1.00 0.75 C ATOM 105 CG GLU A 7 -6.423 2.685 0.375 1.00 1.20 C ATOM 106 CD GLU A 7 -6.157 4.182 0.158 1.00 1.66 C ATOM 107 OE1 GLU A 7 -7.105 4.898 -0.234 1.00 2.05 O ATOM 108 OE2 GLU A 7 -5.000 4.608 0.379 1.00 2.91 O ATOM 0 H GLU A 7 -7.542 1.516 2.923 1.00 0.39 H new ATOM 0 HA GLU A 7 -9.290 0.757 0.790 1.00 0.48 H new ATOM 0 HB2 GLU A 7 -8.439 2.546 -0.337 1.00 0.75 H new ATOM 0 HB3 GLU A 7 -8.303 3.041 1.338 1.00 0.75 H new ATOM 0 HG2 GLU A 7 -5.851 2.344 1.238 1.00 1.20 H new ATOM 0 HG3 GLU A 7 -6.058 2.130 -0.489 1.00 1.20 H new ATOM 115 N PRO A 8 -7.994 -0.738 -0.783 1.00 0.45 N ATOM 116 CA PRO A 8 -7.348 -1.810 -1.524 1.00 0.45 C ATOM 117 C PRO A 8 -6.095 -1.305 -2.259 1.00 0.45 C ATOM 118 O PRO A 8 -5.966 -0.109 -2.523 1.00 0.51 O ATOM 119 CB PRO A 8 -8.417 -2.335 -2.491 1.00 0.50 C ATOM 120 CG PRO A 8 -9.309 -1.116 -2.719 1.00 0.56 C ATOM 121 CD PRO A 8 -9.296 -0.431 -1.355 1.00 0.59 C ATOM 0 HA PRO A 8 -6.990 -2.603 -0.867 1.00 0.45 H new ATOM 0 HB2 PRO A 8 -7.977 -2.692 -3.422 1.00 0.50 H new ATOM 0 HB3 PRO A 8 -8.975 -3.168 -2.062 1.00 0.50 H new ATOM 0 HG2 PRO A 8 -8.916 -0.467 -3.502 1.00 0.56 H new ATOM 0 HG3 PRO A 8 -10.317 -1.402 -3.019 1.00 0.56 H new ATOM 0 HD2 PRO A 8 -9.438 0.645 -1.454 1.00 0.59 H new ATOM 0 HD3 PRO A 8 -10.101 -0.802 -0.721 1.00 0.59 H new ATOM 129 N PRO A 9 -5.167 -2.211 -2.600 1.00 0.43 N ATOM 130 CA PRO A 9 -3.883 -1.866 -3.189 1.00 0.50 C ATOM 131 C PRO A 9 -4.060 -1.459 -4.659 1.00 0.52 C ATOM 132 O PRO A 9 -4.158 -2.301 -5.549 1.00 0.61 O ATOM 133 CB PRO A 9 -3.022 -3.118 -3.014 1.00 0.56 C ATOM 134 CG PRO A 9 -4.036 -4.258 -3.042 1.00 0.48 C ATOM 135 CD PRO A 9 -5.265 -3.645 -2.374 1.00 0.42 C ATOM 0 HA PRO A 9 -3.410 -1.007 -2.713 1.00 0.50 H new ATOM 0 HB2 PRO A 9 -2.288 -3.215 -3.814 1.00 0.56 H new ATOM 0 HB3 PRO A 9 -2.469 -3.096 -2.075 1.00 0.56 H new ATOM 0 HG2 PRO A 9 -4.250 -4.582 -4.060 1.00 0.48 H new ATOM 0 HG3 PRO A 9 -3.676 -5.132 -2.499 1.00 0.48 H new ATOM 0 HD2 PRO A 9 -6.184 -4.046 -2.802 1.00 0.42 H new ATOM 0 HD3 PRO A 9 -5.285 -3.872 -1.308 1.00 0.42 H new ATOM 143 N TYR A 10 -4.103 -0.152 -4.918 1.00 0.51 N ATOM 144 CA TYR A 10 -4.406 0.427 -6.221 1.00 0.53 C ATOM 145 C TYR A 10 -3.144 0.483 -7.098 1.00 0.48 C ATOM 146 O TYR A 10 -2.269 1.307 -6.837 1.00 0.56 O ATOM 147 CB TYR A 10 -4.962 1.834 -5.961 1.00 0.63 C ATOM 148 CG TYR A 10 -5.891 2.402 -7.017 1.00 1.04 C ATOM 149 CD1 TYR A 10 -5.439 2.606 -8.332 1.00 1.25 C ATOM 150 CD2 TYR A 10 -7.201 2.781 -6.666 1.00 2.20 C ATOM 151 CE1 TYR A 10 -6.330 3.059 -9.321 1.00 1.92 C ATOM 152 CE2 TYR A 10 -8.070 3.295 -7.644 1.00 2.73 C ATOM 153 CZ TYR A 10 -7.659 3.365 -8.983 1.00 2.39 C ATOM 154 OH TYR A 10 -8.524 3.818 -9.932 1.00 3.09 O ATOM 0 H TYR A 10 -3.922 0.552 -4.203 1.00 0.51 H new ATOM 0 HA TYR A 10 -5.134 -0.180 -6.759 1.00 0.53 H new ATOM 0 HB2 TYR A 10 -5.495 1.820 -5.010 1.00 0.63 H new ATOM 0 HB3 TYR A 10 -4.120 2.517 -5.844 1.00 0.63 H new ATOM 0 HD1 TYR A 10 -4.406 2.415 -8.583 1.00 1.25 H new ATOM 0 HD2 TYR A 10 -7.538 2.677 -5.645 1.00 2.20 H new ATOM 0 HE1 TYR A 10 -5.993 3.172 -10.341 1.00 1.92 H new ATOM 0 HE2 TYR A 10 -9.056 3.636 -7.364 1.00 2.73 H new ATOM 0 HH TYR A 10 -9.401 3.979 -9.525 1.00 3.09 H new ATOM 164 N THR A 11 -3.027 -0.349 -8.146 1.00 0.46 N ATOM 165 CA THR A 11 -1.777 -0.390 -8.914 1.00 0.47 C ATOM 166 C THR A 11 -1.625 0.907 -9.710 1.00 0.50 C ATOM 167 O THR A 11 -0.519 1.431 -9.821 1.00 0.62 O ATOM 168 CB THR A 11 -1.666 -1.672 -9.772 1.00 0.53 C ATOM 169 OG1 THR A 11 -1.183 -2.746 -8.994 1.00 0.69 O ATOM 170 CG2 THR A 11 -0.732 -1.593 -10.981 1.00 0.54 C ATOM 0 H THR A 11 -3.758 -0.982 -8.471 1.00 0.46 H new ATOM 0 HA THR A 11 -0.932 -0.449 -8.228 1.00 0.47 H new ATOM 0 HB THR A 11 -2.684 -1.810 -10.137 1.00 0.53 H new ATOM 0 HG1 THR A 11 -0.261 -2.561 -8.718 1.00 0.69 H new ATOM 0 HG21 THR A 11 -0.735 -2.548 -11.506 1.00 0.54 H new ATOM 0 HG22 THR A 11 -1.075 -0.808 -11.655 1.00 0.54 H new ATOM 0 HG23 THR A 11 0.280 -1.367 -10.645 1.00 0.54 H new ATOM 178 N GLY A 12 -2.738 1.432 -10.224 1.00 0.55 N ATOM 179 CA GLY A 12 -2.765 2.635 -11.035 1.00 0.72 C ATOM 180 C GLY A 12 -2.704 2.258 -12.514 1.00 0.63 C ATOM 181 O GLY A 12 -2.019 1.298 -12.868 1.00 0.72 O ATOM 0 H GLY A 12 -3.660 1.020 -10.082 1.00 0.55 H new ATOM 0 HA2 GLY A 12 -3.673 3.203 -10.831 1.00 0.72 H new ATOM 0 HA3 GLY A 12 -1.923 3.278 -10.778 1.00 0.72 H new ATOM 185 N PRO A 13 -3.410 2.987 -13.393 1.00 0.72 N ATOM 186 CA PRO A 13 -3.355 2.757 -14.827 1.00 0.83 C ATOM 187 C PRO A 13 -2.008 3.271 -15.356 1.00 0.83 C ATOM 188 O PRO A 13 -1.967 4.272 -16.071 1.00 1.62 O ATOM 189 CB PRO A 13 -4.573 3.510 -15.384 1.00 1.16 C ATOM 190 CG PRO A 13 -4.728 4.686 -14.420 1.00 1.20 C ATOM 191 CD PRO A 13 -4.319 4.078 -13.078 1.00 0.97 C ATOM 0 HA PRO A 13 -3.405 1.710 -15.125 1.00 0.83 H new ATOM 0 HB2 PRO A 13 -4.405 3.847 -16.407 1.00 1.16 H new ATOM 0 HB3 PRO A 13 -5.463 2.881 -15.398 1.00 1.16 H new ATOM 0 HG2 PRO A 13 -4.088 5.523 -14.697 1.00 1.20 H new ATOM 0 HG3 PRO A 13 -5.751 5.060 -14.400 1.00 1.20 H new ATOM 0 HD2 PRO A 13 -3.833 4.821 -12.445 1.00 0.97 H new ATOM 0 HD3 PRO A 13 -5.190 3.715 -12.532 1.00 0.97 H new ATOM 199 N CYS A 14 -0.904 2.612 -14.968 1.00 0.70 N ATOM 200 CA CYS A 14 0.451 3.008 -15.341 1.00 0.60 C ATOM 201 C CYS A 14 1.262 1.769 -15.719 1.00 0.70 C ATOM 202 O CYS A 14 1.085 0.715 -15.109 1.00 1.13 O ATOM 203 CB CYS A 14 1.099 3.740 -14.162 1.00 0.77 C ATOM 204 SG CYS A 14 0.243 5.264 -13.668 1.00 1.41 S ATOM 0 H CYS A 14 -0.935 1.780 -14.379 1.00 0.70 H new ATOM 0 HA CYS A 14 0.423 3.676 -16.202 1.00 0.60 H new ATOM 0 HB2 CYS A 14 1.137 3.065 -13.307 1.00 0.77 H new ATOM 0 HB3 CYS A 14 2.129 3.984 -14.422 1.00 0.77 H new ATOM 209 N LYS A 15 2.143 1.876 -16.724 1.00 0.76 N ATOM 210 CA LYS A 15 2.854 0.718 -17.267 1.00 0.90 C ATOM 211 C LYS A 15 4.243 0.673 -16.646 1.00 0.95 C ATOM 212 O LYS A 15 5.244 0.975 -17.289 1.00 1.78 O ATOM 213 CB LYS A 15 2.885 0.678 -18.810 1.00 1.18 C ATOM 214 CG LYS A 15 1.497 0.430 -19.431 1.00 1.63 C ATOM 215 CD LYS A 15 1.536 -0.374 -20.746 1.00 2.21 C ATOM 216 CE LYS A 15 2.244 0.355 -21.900 1.00 3.01 C ATOM 217 NZ LYS A 15 2.098 -0.359 -23.188 1.00 3.95 N ATOM 0 H LYS A 15 2.379 2.759 -17.177 1.00 0.76 H new ATOM 0 HA LYS A 15 2.306 -0.185 -16.997 1.00 0.90 H new ATOM 0 HB2 LYS A 15 3.282 1.621 -19.185 1.00 1.18 H new ATOM 0 HB3 LYS A 15 3.568 -0.107 -19.134 1.00 1.18 H new ATOM 0 HG2 LYS A 15 0.877 -0.102 -18.710 1.00 1.63 H new ATOM 0 HG3 LYS A 15 1.016 1.390 -19.618 1.00 1.63 H new ATOM 0 HD2 LYS A 15 2.040 -1.323 -20.565 1.00 2.21 H new ATOM 0 HD3 LYS A 15 0.515 -0.607 -21.048 1.00 2.21 H new ATOM 0 HE2 LYS A 15 1.836 1.361 -21.996 1.00 3.01 H new ATOM 0 HE3 LYS A 15 3.303 0.462 -21.664 1.00 3.01 H new ATOM 0 HZ1 LYS A 15 2.591 0.169 -23.936 1.00 3.95 H new ATOM 0 HZ2 LYS A 15 2.511 -1.310 -23.106 1.00 3.95 H new ATOM 0 HZ3 LYS A 15 1.089 -0.439 -23.428 1.00 3.95 H new ATOM 231 N ALA A 16 4.276 0.272 -15.379 1.00 0.65 N ATOM 232 CA ALA A 16 5.480 -0.031 -14.632 1.00 0.61 C ATOM 233 C ALA A 16 5.068 -0.942 -13.480 1.00 0.56 C ATOM 234 O ALA A 16 3.882 -1.250 -13.345 1.00 0.62 O ATOM 235 CB ALA A 16 6.134 1.272 -14.143 1.00 0.63 C ATOM 0 H ALA A 16 3.427 0.146 -14.827 1.00 0.65 H new ATOM 0 HA ALA A 16 6.225 -0.537 -15.246 1.00 0.61 H new ATOM 0 HB1 ALA A 16 7.039 1.037 -13.582 1.00 0.63 H new ATOM 0 HB2 ALA A 16 6.390 1.895 -15.000 1.00 0.63 H new ATOM 0 HB3 ALA A 16 5.438 1.809 -13.499 1.00 0.63 H new ATOM 241 N ARG A 17 6.041 -1.429 -12.710 1.00 0.53 N ATOM 242 CA ARG A 17 5.805 -2.163 -11.482 1.00 0.59 C ATOM 243 C ARG A 17 6.885 -1.770 -10.483 1.00 0.63 C ATOM 244 O ARG A 17 8.050 -1.647 -10.855 1.00 1.21 O ATOM 245 CB ARG A 17 5.819 -3.683 -11.688 1.00 0.77 C ATOM 246 CG ARG A 17 4.525 -4.243 -12.262 1.00 1.81 C ATOM 247 CD ARG A 17 4.404 -4.260 -13.776 1.00 2.17 C ATOM 248 NE ARG A 17 2.975 -4.302 -14.122 1.00 3.65 N ATOM 249 CZ ARG A 17 2.487 -4.887 -15.216 1.00 4.01 C ATOM 250 NH1 ARG A 17 3.360 -5.302 -16.130 1.00 3.55 N ATOM 251 NH2 ARG A 17 1.169 -5.057 -15.383 1.00 5.66 N ATOM 0 H ARG A 17 7.030 -1.319 -12.932 1.00 0.53 H new ATOM 0 HA ARG A 17 4.811 -1.907 -11.115 1.00 0.59 H new ATOM 0 HB2 ARG A 17 6.642 -3.941 -12.355 1.00 0.77 H new ATOM 0 HB3 ARG A 17 6.020 -4.167 -10.732 1.00 0.77 H new ATOM 0 HG2 ARG A 17 4.405 -5.264 -11.899 1.00 1.81 H new ATOM 0 HG3 ARG A 17 3.695 -3.662 -11.860 1.00 1.81 H new ATOM 0 HD2 ARG A 17 4.873 -3.375 -14.205 1.00 2.17 H new ATOM 0 HD3 ARG A 17 4.921 -5.126 -14.189 1.00 2.17 H new ATOM 0 HE ARG A 17 2.316 -3.855 -13.485 1.00 3.65 H new ATOM 0 HH11 ARG A 17 4.360 -5.167 -15.979 1.00 3.55 H new ATOM 0 HH12 ARG A 17 3.030 -5.755 -16.982 1.00 3.55 H new ATOM 0 HH21 ARG A 17 0.519 -4.736 -14.666 1.00 5.66 H new ATOM 0 HH22 ARG A 17 0.816 -5.507 -16.227 1.00 5.66 H new ATOM 265 N ILE A 18 6.480 -1.574 -9.230 1.00 0.35 N ATOM 266 CA ILE A 18 7.287 -1.121 -8.115 1.00 0.35 C ATOM 267 C ILE A 18 6.731 -1.846 -6.894 1.00 0.31 C ATOM 268 O ILE A 18 5.561 -1.675 -6.564 1.00 0.27 O ATOM 269 CB ILE A 18 7.147 0.409 -7.953 1.00 0.35 C ATOM 270 CG1 ILE A 18 7.357 1.119 -9.301 1.00 0.45 C ATOM 271 CG2 ILE A 18 8.112 0.918 -6.875 1.00 0.38 C ATOM 272 CD1 ILE A 18 7.455 2.641 -9.209 1.00 0.45 C ATOM 0 H ILE A 18 5.512 -1.741 -8.955 1.00 0.35 H new ATOM 0 HA ILE A 18 8.347 -1.333 -8.257 1.00 0.35 H new ATOM 0 HB ILE A 18 6.134 0.642 -7.624 1.00 0.35 H new ATOM 0 HG12 ILE A 18 8.268 0.736 -9.760 1.00 0.45 H new ATOM 0 HG13 ILE A 18 6.532 0.860 -9.965 1.00 0.45 H new ATOM 0 HG21 ILE A 18 8.004 1.998 -6.770 1.00 0.38 H new ATOM 0 HG22 ILE A 18 7.883 0.436 -5.924 1.00 0.38 H new ATOM 0 HG23 ILE A 18 9.136 0.682 -7.163 1.00 0.38 H new ATOM 0 HD11 ILE A 18 7.602 3.057 -10.206 1.00 0.45 H new ATOM 0 HD12 ILE A 18 6.535 3.040 -8.782 1.00 0.45 H new ATOM 0 HD13 ILE A 18 8.298 2.914 -8.574 1.00 0.45 H new ATOM 284 N ILE A 19 7.533 -2.681 -6.236 1.00 0.33 N ATOM 285 CA ILE A 19 7.133 -3.315 -4.991 1.00 0.32 C ATOM 286 C ILE A 19 6.812 -2.216 -3.967 1.00 0.32 C ATOM 287 O ILE A 19 7.641 -1.344 -3.705 1.00 0.39 O ATOM 288 CB ILE A 19 8.222 -4.291 -4.499 1.00 0.39 C ATOM 289 CG1 ILE A 19 8.616 -5.338 -5.563 1.00 0.44 C ATOM 290 CG2 ILE A 19 7.780 -4.988 -3.203 1.00 0.39 C ATOM 291 CD1 ILE A 19 7.523 -6.363 -5.887 1.00 0.45 C ATOM 0 H ILE A 19 8.470 -2.933 -6.551 1.00 0.33 H new ATOM 0 HA ILE A 19 6.237 -3.917 -5.141 1.00 0.32 H new ATOM 0 HB ILE A 19 9.110 -3.691 -4.301 1.00 0.39 H new ATOM 0 HG12 ILE A 19 8.891 -4.818 -6.481 1.00 0.44 H new ATOM 0 HG13 ILE A 19 9.503 -5.869 -5.219 1.00 0.44 H new ATOM 0 HG21 ILE A 19 8.562 -5.672 -2.873 1.00 0.39 H new ATOM 0 HG22 ILE A 19 7.602 -4.240 -2.430 1.00 0.39 H new ATOM 0 HG23 ILE A 19 6.862 -5.547 -3.385 1.00 0.39 H new ATOM 0 HD11 ILE A 19 7.888 -7.058 -6.643 1.00 0.45 H new ATOM 0 HD12 ILE A 19 7.262 -6.914 -4.984 1.00 0.45 H new ATOM 0 HD13 ILE A 19 6.640 -5.847 -6.265 1.00 0.45 H new ATOM 303 N ARG A 20 5.595 -2.235 -3.428 1.00 0.28 N ATOM 304 CA ARG A 20 5.097 -1.305 -2.430 1.00 0.29 C ATOM 305 C ARG A 20 4.424 -2.112 -1.331 1.00 0.29 C ATOM 306 O ARG A 20 4.274 -3.325 -1.475 1.00 0.31 O ATOM 307 CB ARG A 20 4.092 -0.349 -3.085 1.00 0.33 C ATOM 308 CG ARG A 20 4.771 0.797 -3.847 1.00 0.39 C ATOM 309 CD ARG A 20 5.519 1.731 -2.891 1.00 0.63 C ATOM 310 NE ARG A 20 5.784 3.037 -3.518 1.00 1.38 N ATOM 311 CZ ARG A 20 5.608 4.239 -2.940 1.00 2.36 C ATOM 312 NH1 ARG A 20 5.234 4.333 -1.658 1.00 3.11 N ATOM 313 NH2 ARG A 20 5.804 5.352 -3.655 1.00 3.01 N ATOM 0 H ARG A 20 4.900 -2.934 -3.691 1.00 0.28 H new ATOM 0 HA ARG A 20 5.910 -0.715 -2.008 1.00 0.29 H new ATOM 0 HB2 ARG A 20 3.458 -0.910 -3.771 1.00 0.33 H new ATOM 0 HB3 ARG A 20 3.440 0.067 -2.317 1.00 0.33 H new ATOM 0 HG2 ARG A 20 5.467 0.388 -4.579 1.00 0.39 H new ATOM 0 HG3 ARG A 20 4.022 1.363 -4.401 1.00 0.39 H new ATOM 0 HD2 ARG A 20 4.932 1.873 -1.984 1.00 0.63 H new ATOM 0 HD3 ARG A 20 6.461 1.271 -2.592 1.00 0.63 H new ATOM 0 HE ARG A 20 6.132 3.029 -4.477 1.00 1.38 H new ATOM 0 HH11 ARG A 20 5.079 3.488 -1.109 1.00 3.11 H new ATOM 0 HH12 ARG A 20 5.104 5.250 -1.231 1.00 3.11 H new ATOM 0 HH21 ARG A 20 6.085 5.287 -4.633 1.00 3.01 H new ATOM 0 HH22 ARG A 20 5.672 6.266 -3.222 1.00 3.01 H new ATOM 327 N TYR A 21 4.034 -1.451 -0.237 1.00 0.30 N ATOM 328 CA TYR A 21 3.376 -2.106 0.883 1.00 0.31 C ATOM 329 C TYR A 21 2.103 -1.350 1.245 1.00 0.31 C ATOM 330 O TYR A 21 1.924 -0.200 0.847 1.00 0.31 O ATOM 331 CB TYR A 21 4.285 -2.254 2.118 1.00 0.31 C ATOM 332 CG TYR A 21 5.725 -2.734 1.925 1.00 0.36 C ATOM 333 CD1 TYR A 21 6.596 -2.106 1.014 1.00 0.36 C ATOM 334 CD2 TYR A 21 6.231 -3.780 2.724 1.00 0.46 C ATOM 335 CE1 TYR A 21 7.826 -2.694 0.686 1.00 0.44 C ATOM 336 CE2 TYR A 21 7.521 -4.293 2.485 1.00 0.52 C ATOM 337 CZ TYR A 21 8.289 -3.793 1.419 1.00 0.50 C ATOM 338 OH TYR A 21 9.488 -4.358 1.103 1.00 0.63 O ATOM 0 H TYR A 21 4.168 -0.448 -0.109 1.00 0.30 H new ATOM 0 HA TYR A 21 3.129 -3.118 0.562 1.00 0.31 H new ATOM 0 HB2 TYR A 21 4.325 -1.285 2.615 1.00 0.31 H new ATOM 0 HB3 TYR A 21 3.797 -2.945 2.805 1.00 0.31 H new ATOM 0 HD1 TYR A 21 6.315 -1.165 0.565 1.00 0.36 H new ATOM 0 HD2 TYR A 21 5.628 -4.189 3.521 1.00 0.46 H new ATOM 0 HE1 TYR A 21 8.414 -2.300 -0.130 1.00 0.44 H new ATOM 0 HE2 TYR A 21 7.920 -5.070 3.120 1.00 0.52 H new ATOM 0 HH TYR A 21 9.665 -5.109 1.707 1.00 0.63 H new ATOM 348 N PHE A 22 1.233 -1.996 2.012 1.00 0.31 N ATOM 349 CA PHE A 22 -0.074 -1.488 2.402 1.00 0.31 C ATOM 350 C PHE A 22 -0.526 -2.271 3.620 1.00 0.28 C ATOM 351 O PHE A 22 -0.155 -3.435 3.773 1.00 0.26 O ATOM 352 CB PHE A 22 -1.133 -1.600 1.284 1.00 0.32 C ATOM 353 CG PHE A 22 -1.625 -2.990 0.912 1.00 0.25 C ATOM 354 CD1 PHE A 22 -0.731 -3.986 0.476 1.00 0.25 C ATOM 355 CD2 PHE A 22 -3.002 -3.278 0.977 1.00 0.33 C ATOM 356 CE1 PHE A 22 -1.207 -5.255 0.104 1.00 0.24 C ATOM 357 CE2 PHE A 22 -3.478 -4.545 0.597 1.00 0.32 C ATOM 358 CZ PHE A 22 -2.585 -5.526 0.140 1.00 0.26 C ATOM 0 H PHE A 22 1.427 -2.922 2.393 1.00 0.31 H new ATOM 0 HA PHE A 22 0.023 -0.424 2.617 1.00 0.31 H new ATOM 0 HB2 PHE A 22 -1.998 -1.007 1.581 1.00 0.32 H new ATOM 0 HB3 PHE A 22 -0.723 -1.138 0.386 1.00 0.32 H new ATOM 0 HD1 PHE A 22 0.327 -3.774 0.427 1.00 0.25 H new ATOM 0 HD2 PHE A 22 -3.694 -2.523 1.320 1.00 0.33 H new ATOM 0 HE1 PHE A 22 -0.514 -6.021 -0.209 1.00 0.24 H new ATOM 0 HE2 PHE A 22 -4.534 -4.764 0.657 1.00 0.32 H new ATOM 0 HZ PHE A 22 -2.956 -6.487 -0.183 1.00 0.26 H new ATOM 368 N TYR A 23 -1.342 -1.652 4.469 1.00 0.30 N ATOM 369 CA TYR A 23 -2.098 -2.401 5.452 1.00 0.30 C ATOM 370 C TYR A 23 -3.212 -3.115 4.689 1.00 0.28 C ATOM 371 O TYR A 23 -4.003 -2.446 4.018 1.00 0.40 O ATOM 372 CB TYR A 23 -2.635 -1.425 6.496 1.00 0.36 C ATOM 373 CG TYR A 23 -3.158 -2.044 7.778 1.00 0.43 C ATOM 374 CD1 TYR A 23 -4.413 -2.683 7.805 1.00 0.61 C ATOM 375 CD2 TYR A 23 -2.479 -1.804 8.987 1.00 0.52 C ATOM 376 CE1 TYR A 23 -4.976 -3.090 9.028 1.00 0.69 C ATOM 377 CE2 TYR A 23 -3.111 -2.077 10.211 1.00 0.64 C ATOM 378 CZ TYR A 23 -4.336 -2.754 10.235 1.00 0.58 C ATOM 379 OH TYR A 23 -4.911 -3.069 11.432 1.00 0.71 O ATOM 0 H TYR A 23 -1.492 -0.643 4.492 1.00 0.30 H new ATOM 0 HA TYR A 23 -1.498 -3.140 5.982 1.00 0.30 H new ATOM 0 HB2 TYR A 23 -1.840 -0.724 6.752 1.00 0.36 H new ATOM 0 HB3 TYR A 23 -3.438 -0.844 6.042 1.00 0.36 H new ATOM 0 HD1 TYR A 23 -4.945 -2.861 6.882 1.00 0.61 H new ATOM 0 HD2 TYR A 23 -1.473 -1.410 8.974 1.00 0.52 H new ATOM 0 HE1 TYR A 23 -5.895 -3.657 9.040 1.00 0.69 H new ATOM 0 HE2 TYR A 23 -2.651 -1.764 11.136 1.00 0.64 H new ATOM 0 HH TYR A 23 -5.451 -3.881 11.332 1.00 0.71 H new ATOM 389 N ASN A 24 -3.273 -4.452 4.761 1.00 0.27 N ATOM 390 CA ASN A 24 -4.383 -5.190 4.169 1.00 0.32 C ATOM 391 C ASN A 24 -5.336 -5.608 5.260 1.00 0.38 C ATOM 392 O ASN A 24 -5.224 -6.717 5.775 1.00 0.64 O ATOM 393 CB ASN A 24 -3.909 -6.443 3.441 1.00 0.47 C ATOM 394 CG ASN A 24 -5.037 -7.145 2.699 1.00 0.66 C ATOM 395 OD1 ASN A 24 -6.179 -6.692 2.708 1.00 0.65 O ATOM 396 ND2 ASN A 24 -4.731 -8.246 2.023 1.00 0.89 N ATOM 0 H ASN A 24 -2.572 -5.034 5.219 1.00 0.27 H new ATOM 0 HA ASN A 24 -4.870 -4.534 3.448 1.00 0.32 H new ATOM 0 HB2 ASN A 24 -3.125 -6.174 2.734 1.00 0.47 H new ATOM 0 HB3 ASN A 24 -3.467 -7.132 4.160 1.00 0.47 H new ATOM 0 HD21 ASN A 24 -5.452 -8.737 1.494 1.00 0.89 H new ATOM 0 HD22 ASN A 24 -3.775 -8.601 2.032 1.00 0.89 H new ATOM 403 N ALA A 25 -6.339 -4.791 5.565 1.00 0.25 N ATOM 404 CA ALA A 25 -7.352 -5.196 6.523 1.00 0.30 C ATOM 405 C ALA A 25 -8.070 -6.490 6.124 1.00 0.48 C ATOM 406 O ALA A 25 -8.789 -7.047 6.950 1.00 0.64 O ATOM 407 CB ALA A 25 -8.366 -4.069 6.694 1.00 0.44 C ATOM 0 H ALA A 25 -6.469 -3.860 5.168 1.00 0.25 H new ATOM 0 HA ALA A 25 -6.844 -5.398 7.466 1.00 0.30 H new ATOM 0 HB1 ALA A 25 -9.128 -4.371 7.413 1.00 0.44 H new ATOM 0 HB2 ALA A 25 -7.859 -3.175 7.057 1.00 0.44 H new ATOM 0 HB3 ALA A 25 -8.837 -3.855 5.735 1.00 0.44 H new ATOM 413 N LYS A 26 -7.899 -6.973 4.885 1.00 0.62 N ATOM 414 CA LYS A 26 -8.548 -8.199 4.433 1.00 0.98 C ATOM 415 C LYS A 26 -7.660 -9.427 4.675 1.00 1.39 C ATOM 416 O LYS A 26 -8.062 -10.536 4.336 1.00 2.03 O ATOM 417 CB LYS A 26 -8.964 -8.039 2.960 1.00 1.37 C ATOM 418 CG LYS A 26 -10.320 -8.693 2.646 1.00 1.83 C ATOM 419 CD LYS A 26 -11.121 -7.884 1.612 1.00 3.60 C ATOM 420 CE LYS A 26 -11.548 -6.504 2.156 1.00 4.98 C ATOM 421 NZ LYS A 26 -10.793 -5.382 1.549 1.00 6.41 N ATOM 0 H LYS A 26 -7.313 -6.526 4.180 1.00 0.62 H new ATOM 0 HA LYS A 26 -9.450 -8.372 5.020 1.00 0.98 H new ATOM 0 HB2 LYS A 26 -9.013 -6.978 2.715 1.00 1.37 H new ATOM 0 HB3 LYS A 26 -8.198 -8.479 2.322 1.00 1.37 H new ATOM 0 HG2 LYS A 26 -10.157 -9.703 2.270 1.00 1.83 H new ATOM 0 HG3 LYS A 26 -10.900 -8.784 3.564 1.00 1.83 H new ATOM 0 HD2 LYS A 26 -10.519 -7.748 0.714 1.00 3.60 H new ATOM 0 HD3 LYS A 26 -12.007 -8.447 1.319 1.00 3.60 H new ATOM 0 HE2 LYS A 26 -12.612 -6.360 1.971 1.00 4.98 H new ATOM 0 HE3 LYS A 26 -11.407 -6.486 3.237 1.00 4.98 H new ATOM 0 HZ1 LYS A 26 -11.423 -4.563 1.433 1.00 6.41 H new ATOM 0 HZ2 LYS A 26 -9.999 -5.123 2.168 1.00 6.41 H new ATOM 0 HZ3 LYS A 26 -10.427 -5.672 0.620 1.00 6.41 H new ATOM 435 N ALA A 27 -6.466 -9.235 5.250 1.00 1.14 N ATOM 436 CA ALA A 27 -5.524 -10.299 5.586 1.00 1.58 C ATOM 437 C ALA A 27 -4.987 -10.138 7.012 1.00 1.66 C ATOM 438 O ALA A 27 -4.783 -11.123 7.717 1.00 2.07 O ATOM 439 CB ALA A 27 -4.379 -10.260 4.579 1.00 1.79 C ATOM 0 H ALA A 27 -6.123 -8.307 5.500 1.00 1.14 H new ATOM 0 HA ALA A 27 -6.035 -11.261 5.541 1.00 1.58 H new ATOM 0 HB1 ALA A 27 -3.663 -11.048 4.812 1.00 1.79 H new ATOM 0 HB2 ALA A 27 -4.773 -10.413 3.574 1.00 1.79 H new ATOM 0 HB3 ALA A 27 -3.882 -9.291 4.630 1.00 1.79 H new ATOM 445 N GLY A 28 -4.740 -8.890 7.416 1.00 1.45 N ATOM 446 CA GLY A 28 -4.057 -8.500 8.632 1.00 1.79 C ATOM 447 C GLY A 28 -2.711 -7.868 8.274 1.00 1.88 C ATOM 448 O GLY A 28 -2.192 -8.095 7.181 1.00 3.82 O ATOM 0 H GLY A 28 -5.032 -8.084 6.864 1.00 1.45 H new ATOM 0 HA2 GLY A 28 -4.666 -7.792 9.194 1.00 1.79 H new ATOM 0 HA3 GLY A 28 -3.905 -9.369 9.272 1.00 1.79 H new ATOM 452 N LEU A 29 -2.148 -7.112 9.222 1.00 0.68 N ATOM 453 CA LEU A 29 -0.806 -6.536 9.177 1.00 0.47 C ATOM 454 C LEU A 29 -0.473 -5.750 7.890 1.00 0.44 C ATOM 455 O LEU A 29 -1.350 -5.470 7.065 1.00 0.65 O ATOM 456 CB LEU A 29 0.240 -7.574 9.653 1.00 0.93 C ATOM 457 CG LEU A 29 0.340 -8.901 8.874 1.00 1.19 C ATOM 458 CD1 LEU A 29 0.986 -8.714 7.501 1.00 2.58 C ATOM 459 CD2 LEU A 29 1.167 -9.919 9.663 1.00 2.13 C ATOM 0 H LEU A 29 -2.642 -6.875 10.082 1.00 0.68 H new ATOM 0 HA LEU A 29 -0.766 -5.723 9.902 1.00 0.47 H new ATOM 0 HB2 LEU A 29 1.220 -7.097 9.630 1.00 0.93 H new ATOM 0 HB3 LEU A 29 0.026 -7.812 10.695 1.00 0.93 H new ATOM 0 HG LEU A 29 -0.679 -9.262 8.735 1.00 1.19 H new ATOM 0 HD11 LEU A 29 1.036 -9.675 6.988 1.00 2.58 H new ATOM 0 HD12 LEU A 29 0.390 -8.018 6.910 1.00 2.58 H new ATOM 0 HD13 LEU A 29 1.993 -8.316 7.624 1.00 2.58 H new ATOM 0 HD21 LEU A 29 1.229 -10.851 9.101 1.00 2.13 H new ATOM 0 HD22 LEU A 29 2.170 -9.525 9.825 1.00 2.13 H new ATOM 0 HD23 LEU A 29 0.691 -10.107 10.625 1.00 2.13 H new ATOM 471 N CYS A 30 0.799 -5.368 7.726 1.00 0.33 N ATOM 472 CA CYS A 30 1.288 -4.637 6.564 1.00 0.30 C ATOM 473 C CYS A 30 1.959 -5.613 5.604 1.00 0.34 C ATOM 474 O CYS A 30 2.870 -6.338 6.000 1.00 0.46 O ATOM 475 CB CYS A 30 2.255 -3.558 7.041 1.00 0.38 C ATOM 476 SG CYS A 30 1.461 -2.190 7.922 1.00 0.46 S ATOM 0 H CYS A 30 1.526 -5.565 8.413 1.00 0.33 H new ATOM 0 HA CYS A 30 0.469 -4.155 6.031 1.00 0.30 H new ATOM 0 HB2 CYS A 30 2.998 -4.015 7.695 1.00 0.38 H new ATOM 0 HB3 CYS A 30 2.791 -3.159 6.180 1.00 0.38 H new ATOM 481 N GLN A 31 1.490 -5.652 4.354 1.00 0.33 N ATOM 482 CA GLN A 31 1.880 -6.625 3.340 1.00 0.37 C ATOM 483 C GLN A 31 2.341 -5.897 2.093 1.00 0.31 C ATOM 484 O GLN A 31 2.145 -4.690 1.969 1.00 0.30 O ATOM 485 CB GLN A 31 0.705 -7.556 3.010 1.00 0.48 C ATOM 486 CG GLN A 31 0.807 -8.816 3.869 1.00 0.75 C ATOM 487 CD GLN A 31 -0.507 -9.577 3.926 1.00 0.83 C ATOM 488 OE1 GLN A 31 -0.804 -10.384 3.053 1.00 1.86 O ATOM 489 NE2 GLN A 31 -1.312 -9.348 4.955 1.00 1.52 N ATOM 0 H GLN A 31 0.803 -4.980 4.012 1.00 0.33 H new ATOM 0 HA GLN A 31 2.699 -7.233 3.725 1.00 0.37 H new ATOM 0 HB2 GLN A 31 -0.241 -7.048 3.198 1.00 0.48 H new ATOM 0 HB3 GLN A 31 0.720 -7.820 1.953 1.00 0.48 H new ATOM 0 HG2 GLN A 31 1.585 -9.466 3.468 1.00 0.75 H new ATOM 0 HG3 GLN A 31 1.111 -8.542 4.879 1.00 0.75 H new ATOM 0 HE21 GLN A 31 -1.045 -8.672 5.671 1.00 1.52 H new ATOM 0 HE22 GLN A 31 -2.198 -9.848 5.031 1.00 1.52 H new ATOM 498 N THR A 32 2.968 -6.654 1.194 1.00 0.39 N ATOM 499 CA THR A 32 3.603 -6.162 -0.011 1.00 0.34 C ATOM 500 C THR A 32 2.630 -6.279 -1.188 1.00 0.33 C ATOM 501 O THR A 32 1.700 -7.084 -1.142 1.00 0.38 O ATOM 502 CB THR A 32 4.881 -6.982 -0.258 1.00 0.36 C ATOM 503 OG1 THR A 32 4.574 -8.330 -0.551 1.00 0.41 O ATOM 504 CG2 THR A 32 5.767 -7.008 0.991 1.00 0.51 C ATOM 0 H THR A 32 3.046 -7.666 1.296 1.00 0.39 H new ATOM 0 HA THR A 32 3.872 -5.111 0.096 1.00 0.34 H new ATOM 0 HB THR A 32 5.392 -6.506 -1.095 1.00 0.36 H new ATOM 0 HG1 THR A 32 5.404 -8.828 -0.705 1.00 0.41 H new ATOM 0 HG21 THR A 32 6.663 -7.594 0.789 1.00 0.51 H new ATOM 0 HG22 THR A 32 6.051 -5.990 1.257 1.00 0.51 H new ATOM 0 HG23 THR A 32 5.218 -7.459 1.818 1.00 0.51 H new ATOM 512 N PHE A 33 2.852 -5.527 -2.266 1.00 0.29 N ATOM 513 CA PHE A 33 2.136 -5.674 -3.524 1.00 0.29 C ATOM 514 C PHE A 33 2.936 -5.002 -4.641 1.00 0.24 C ATOM 515 O PHE A 33 3.915 -4.309 -4.367 1.00 0.24 O ATOM 516 CB PHE A 33 0.722 -5.080 -3.426 1.00 0.33 C ATOM 517 CG PHE A 33 0.660 -3.562 -3.455 1.00 0.28 C ATOM 518 CD1 PHE A 33 1.051 -2.815 -2.329 1.00 0.30 C ATOM 519 CD2 PHE A 33 0.152 -2.894 -4.588 1.00 0.29 C ATOM 520 CE1 PHE A 33 0.821 -1.430 -2.289 1.00 0.34 C ATOM 521 CE2 PHE A 33 -0.087 -1.509 -4.541 1.00 0.29 C ATOM 522 CZ PHE A 33 0.226 -0.779 -3.381 1.00 0.34 C ATOM 0 H PHE A 33 3.551 -4.784 -2.285 1.00 0.29 H new ATOM 0 HA PHE A 33 2.027 -6.735 -3.751 1.00 0.29 H new ATOM 0 HB2 PHE A 33 0.123 -5.469 -4.249 1.00 0.33 H new ATOM 0 HB3 PHE A 33 0.260 -5.430 -2.503 1.00 0.33 H new ATOM 0 HD1 PHE A 33 1.528 -3.307 -1.494 1.00 0.30 H new ATOM 0 HD2 PHE A 33 -0.054 -3.447 -5.493 1.00 0.29 H new ATOM 0 HE1 PHE A 33 1.103 -0.863 -1.414 1.00 0.34 H new ATOM 0 HE2 PHE A 33 -0.511 -1.006 -5.397 1.00 0.29 H new ATOM 0 HZ PHE A 33 0.010 0.278 -3.330 1.00 0.34 H new ATOM 532 N VAL A 34 2.515 -5.206 -5.890 1.00 0.29 N ATOM 533 CA VAL A 34 3.071 -4.548 -7.065 1.00 0.27 C ATOM 534 C VAL A 34 2.255 -3.285 -7.314 1.00 0.24 C ATOM 535 O VAL A 34 1.088 -3.361 -7.693 1.00 0.32 O ATOM 536 CB VAL A 34 2.951 -5.496 -8.268 1.00 0.42 C ATOM 537 CG1 VAL A 34 3.365 -4.806 -9.578 1.00 0.52 C ATOM 538 CG2 VAL A 34 3.791 -6.765 -8.042 1.00 0.56 C ATOM 0 H VAL A 34 1.758 -5.851 -6.114 1.00 0.29 H new ATOM 0 HA VAL A 34 4.121 -4.295 -6.917 1.00 0.27 H new ATOM 0 HB VAL A 34 1.902 -5.779 -8.359 1.00 0.42 H new ATOM 0 HG11 VAL A 34 3.267 -5.508 -10.406 1.00 0.52 H new ATOM 0 HG12 VAL A 34 2.721 -3.944 -9.755 1.00 0.52 H new ATOM 0 HG13 VAL A 34 4.401 -4.476 -9.504 1.00 0.52 H new ATOM 0 HG21 VAL A 34 3.693 -7.424 -8.904 1.00 0.56 H new ATOM 0 HG22 VAL A 34 4.838 -6.490 -7.912 1.00 0.56 H new ATOM 0 HG23 VAL A 34 3.438 -7.281 -7.149 1.00 0.56 H new ATOM 548 N TYR A 35 2.863 -2.121 -7.138 1.00 0.34 N ATOM 549 CA TYR A 35 2.262 -0.848 -7.473 1.00 0.30 C ATOM 550 C TYR A 35 2.793 -0.425 -8.837 1.00 0.30 C ATOM 551 O TYR A 35 3.950 -0.671 -9.147 1.00 0.35 O ATOM 552 CB TYR A 35 2.652 0.146 -6.384 1.00 0.26 C ATOM 553 CG TYR A 35 2.361 1.584 -6.725 1.00 0.23 C ATOM 554 CD1 TYR A 35 1.029 2.005 -6.870 1.00 0.26 C ATOM 555 CD2 TYR A 35 3.420 2.469 -6.989 1.00 0.26 C ATOM 556 CE1 TYR A 35 0.759 3.303 -7.324 1.00 0.31 C ATOM 557 CE2 TYR A 35 3.140 3.786 -7.381 1.00 0.36 C ATOM 558 CZ TYR A 35 1.818 4.166 -7.631 1.00 0.36 C ATOM 559 OH TYR A 35 1.569 5.337 -8.260 1.00 0.51 O ATOM 0 H TYR A 35 3.803 -2.038 -6.752 1.00 0.34 H new ATOM 0 HA TYR A 35 1.175 -0.901 -7.527 1.00 0.30 H new ATOM 0 HB2 TYR A 35 2.123 -0.112 -5.466 1.00 0.26 H new ATOM 0 HB3 TYR A 35 3.717 0.042 -6.178 1.00 0.26 H new ATOM 0 HD1 TYR A 35 0.218 1.333 -6.633 1.00 0.26 H new ATOM 0 HD2 TYR A 35 4.443 2.137 -6.891 1.00 0.26 H new ATOM 0 HE1 TYR A 35 -0.262 3.636 -7.437 1.00 0.31 H new ATOM 0 HE2 TYR A 35 3.941 4.502 -7.489 1.00 0.36 H new ATOM 0 HH TYR A 35 0.697 5.291 -8.704 1.00 0.51 H new ATOM 569 N GLY A 36 1.945 0.186 -9.660 1.00 0.38 N ATOM 570 CA GLY A 36 2.256 0.561 -11.027 1.00 0.55 C ATOM 571 C GLY A 36 3.400 1.563 -11.077 1.00 0.57 C ATOM 572 O GLY A 36 4.503 1.220 -11.490 1.00 0.81 O ATOM 0 H GLY A 36 0.997 0.439 -9.382 1.00 0.38 H new ATOM 0 HA2 GLY A 36 2.523 -0.328 -11.599 1.00 0.55 H new ATOM 0 HA3 GLY A 36 1.372 0.990 -11.499 1.00 0.55 H new ATOM 576 N GLY A 37 3.147 2.812 -10.671 1.00 0.54 N ATOM 577 CA GLY A 37 4.187 3.832 -10.696 1.00 0.66 C ATOM 578 C GLY A 37 3.652 5.250 -10.519 1.00 0.72 C ATOM 579 O GLY A 37 4.249 6.040 -9.793 1.00 1.61 O ATOM 0 H GLY A 37 2.242 3.133 -10.326 1.00 0.54 H new ATOM 0 HA2 GLY A 37 4.909 3.623 -9.906 1.00 0.66 H new ATOM 0 HA3 GLY A 37 4.723 3.770 -11.643 1.00 0.66 H new ATOM 583 N CYS A 38 2.538 5.570 -11.186 1.00 0.74 N ATOM 584 CA CYS A 38 1.888 6.877 -11.108 1.00 0.59 C ATOM 585 C CYS A 38 0.474 6.760 -10.528 1.00 0.58 C ATOM 586 O CYS A 38 -0.059 5.660 -10.378 1.00 0.58 O ATOM 587 CB CYS A 38 1.930 7.623 -12.454 1.00 0.67 C ATOM 588 SG CYS A 38 1.618 6.773 -14.027 1.00 1.16 S ATOM 0 H CYS A 38 2.057 4.916 -11.804 1.00 0.74 H new ATOM 0 HA CYS A 38 2.459 7.492 -10.412 1.00 0.59 H new ATOM 0 HB2 CYS A 38 1.208 8.437 -12.386 1.00 0.67 H new ATOM 0 HB3 CYS A 38 2.917 8.078 -12.532 1.00 0.67 H new ATOM 593 N ARG A 39 -0.103 7.895 -10.113 1.00 0.64 N ATOM 594 CA ARG A 39 -1.359 7.977 -9.366 1.00 0.65 C ATOM 595 C ARG A 39 -1.333 7.102 -8.101 1.00 0.58 C ATOM 596 O ARG A 39 -2.238 6.286 -7.892 1.00 0.65 O ATOM 597 CB ARG A 39 -2.573 7.637 -10.252 1.00 0.70 C ATOM 598 CG ARG A 39 -2.899 8.650 -11.356 1.00 1.02 C ATOM 599 CD ARG A 39 -1.908 8.642 -12.527 1.00 2.32 C ATOM 600 NE ARG A 39 -2.597 9.001 -13.777 1.00 3.19 N ATOM 601 CZ ARG A 39 -2.154 8.743 -15.019 1.00 4.27 C ATOM 602 NH1 ARG A 39 -0.894 8.343 -15.227 1.00 4.88 N ATOM 603 NH2 ARG A 39 -2.989 8.877 -16.056 1.00 5.23 N ATOM 0 H ARG A 39 0.308 8.811 -10.296 1.00 0.64 H new ATOM 0 HA ARG A 39 -1.466 9.013 -9.044 1.00 0.65 H new ATOM 0 HB2 ARG A 39 -2.400 6.666 -10.716 1.00 0.70 H new ATOM 0 HB3 ARG A 39 -3.448 7.532 -9.611 1.00 0.70 H new ATOM 0 HG2 ARG A 39 -3.899 8.445 -11.739 1.00 1.02 H new ATOM 0 HG3 ARG A 39 -2.923 9.649 -10.921 1.00 1.02 H new ATOM 0 HD2 ARG A 39 -1.099 9.347 -12.334 1.00 2.32 H new ATOM 0 HD3 ARG A 39 -1.455 7.655 -12.623 1.00 2.32 H new ATOM 0 HE ARG A 39 -3.489 9.488 -13.693 1.00 3.19 H new ATOM 0 HH11 ARG A 39 -0.258 8.231 -14.438 1.00 4.88 H new ATOM 0 HH12 ARG A 39 -0.570 8.150 -16.175 1.00 4.88 H new ATOM 0 HH21 ARG A 39 -3.953 9.173 -15.900 1.00 5.23 H new ATOM 0 HH22 ARG A 39 -2.662 8.683 -17.003 1.00 5.23 H new ATOM 617 N ALA A 40 -0.322 7.284 -7.244 1.00 0.49 N ATOM 618 CA ALA A 40 -0.236 6.566 -5.978 1.00 0.43 C ATOM 619 C ALA A 40 -1.386 6.958 -5.042 1.00 0.48 C ATOM 620 O ALA A 40 -2.092 7.936 -5.291 1.00 0.80 O ATOM 621 CB ALA A 40 1.127 6.794 -5.322 1.00 0.47 C ATOM 0 H ALA A 40 0.451 7.928 -7.411 1.00 0.49 H new ATOM 0 HA ALA A 40 -0.334 5.500 -6.181 1.00 0.43 H new ATOM 0 HB1 ALA A 40 1.172 6.250 -4.378 1.00 0.47 H new ATOM 0 HB2 ALA A 40 1.914 6.436 -5.985 1.00 0.47 H new ATOM 0 HB3 ALA A 40 1.267 7.859 -5.134 1.00 0.47 H new ATOM 627 N LYS A 41 -1.593 6.166 -3.989 1.00 0.58 N ATOM 628 CA LYS A 41 -2.593 6.393 -2.953 1.00 0.57 C ATOM 629 C LYS A 41 -1.926 6.559 -1.590 1.00 0.50 C ATOM 630 O LYS A 41 -0.706 6.671 -1.497 1.00 0.60 O ATOM 631 CB LYS A 41 -3.633 5.253 -2.976 1.00 0.59 C ATOM 632 CG LYS A 41 -4.850 5.673 -3.792 1.00 1.08 C ATOM 633 CD LYS A 41 -4.579 5.374 -5.255 1.00 1.32 C ATOM 634 CE LYS A 41 -5.220 6.418 -6.159 1.00 2.09 C ATOM 635 NZ LYS A 41 -4.932 6.114 -7.572 1.00 3.20 N ATOM 0 H LYS A 41 -1.047 5.319 -3.831 1.00 0.58 H new ATOM 0 HA LYS A 41 -3.125 7.324 -3.151 1.00 0.57 H new ATOM 0 HB2 LYS A 41 -3.190 4.354 -3.405 1.00 0.59 H new ATOM 0 HB3 LYS A 41 -3.935 5.005 -1.959 1.00 0.59 H new ATOM 0 HG2 LYS A 41 -5.736 5.136 -3.454 1.00 1.08 H new ATOM 0 HG3 LYS A 41 -5.050 6.736 -3.654 1.00 1.08 H new ATOM 0 HD2 LYS A 41 -3.504 5.349 -5.430 1.00 1.32 H new ATOM 0 HD3 LYS A 41 -4.966 4.386 -5.505 1.00 1.32 H new ATOM 0 HE2 LYS A 41 -6.298 6.438 -5.996 1.00 2.09 H new ATOM 0 HE3 LYS A 41 -4.841 7.409 -5.908 1.00 2.09 H new ATOM 0 HZ1 LYS A 41 -5.545 6.691 -8.183 1.00 3.20 H new ATOM 0 HZ2 LYS A 41 -3.936 6.330 -7.778 1.00 3.20 H new ATOM 0 HZ3 LYS A 41 -5.112 5.106 -7.754 1.00 3.20 H new ATOM 649 N ARG A 42 -2.748 6.634 -0.542 1.00 0.44 N ATOM 650 CA ARG A 42 -2.301 6.896 0.816 1.00 0.41 C ATOM 651 C ARG A 42 -1.733 5.616 1.436 1.00 0.45 C ATOM 652 O ARG A 42 -0.642 5.630 2.005 1.00 0.52 O ATOM 653 CB ARG A 42 -3.470 7.506 1.607 1.00 0.40 C ATOM 654 CG ARG A 42 -3.699 8.946 1.121 1.00 0.56 C ATOM 655 CD ARG A 42 -4.967 9.591 1.694 1.00 1.04 C ATOM 656 NE ARG A 42 -6.169 9.144 0.966 1.00 2.46 N ATOM 657 CZ ARG A 42 -7.319 9.836 0.882 1.00 3.43 C ATOM 658 NH1 ARG A 42 -7.497 10.929 1.635 1.00 3.33 N ATOM 659 NH2 ARG A 42 -8.281 9.441 0.042 1.00 5.06 N ATOM 0 H ARG A 42 -3.758 6.512 -0.620 1.00 0.44 H new ATOM 0 HA ARG A 42 -1.486 7.620 0.834 1.00 0.41 H new ATOM 0 HB2 ARG A 42 -4.373 6.912 1.465 1.00 0.40 H new ATOM 0 HB3 ARG A 42 -3.248 7.499 2.674 1.00 0.40 H new ATOM 0 HG2 ARG A 42 -2.837 9.554 1.393 1.00 0.56 H new ATOM 0 HG3 ARG A 42 -3.760 8.948 0.033 1.00 0.56 H new ATOM 0 HD2 ARG A 42 -5.062 9.336 2.750 1.00 1.04 H new ATOM 0 HD3 ARG A 42 -4.885 10.676 1.634 1.00 1.04 H new ATOM 0 HE ARG A 42 -6.125 8.243 0.491 1.00 2.46 H new ATOM 0 HH11 ARG A 42 -6.761 11.236 2.271 1.00 3.33 H new ATOM 0 HH12 ARG A 42 -8.369 11.455 1.572 1.00 3.33 H new ATOM 0 HH21 ARG A 42 -8.144 8.613 -0.537 1.00 5.06 H new ATOM 0 HH22 ARG A 42 -9.152 9.968 -0.020 1.00 5.06 H new ATOM 673 N ASN A 43 -2.440 4.496 1.292 1.00 0.49 N ATOM 674 CA ASN A 43 -2.033 3.191 1.807 1.00 0.61 C ATOM 675 C ASN A 43 -0.929 2.565 0.930 1.00 0.56 C ATOM 676 O ASN A 43 -1.083 1.443 0.453 1.00 0.75 O ATOM 677 CB ASN A 43 -3.304 2.333 1.854 1.00 0.73 C ATOM 678 CG ASN A 43 -3.217 1.038 2.653 1.00 1.00 C ATOM 679 OD1 ASN A 43 -2.288 0.820 3.429 1.00 1.91 O ATOM 680 ND2 ASN A 43 -4.208 0.165 2.493 1.00 0.48 N ATOM 0 H ASN A 43 -3.334 4.471 0.802 1.00 0.49 H new ATOM 0 HA ASN A 43 -1.596 3.271 2.802 1.00 0.61 H new ATOM 0 HB2 ASN A 43 -4.110 2.938 2.270 1.00 0.73 H new ATOM 0 HB3 ASN A 43 -3.587 2.085 0.831 1.00 0.73 H new ATOM 0 HD21 ASN A 43 -4.208 -0.708 3.020 1.00 0.48 H new ATOM 0 HD22 ASN A 43 -4.967 0.369 1.843 1.00 0.48 H new ATOM 687 N ASN A 44 0.175 3.293 0.701 1.00 0.41 N ATOM 688 CA ASN A 44 1.260 2.944 -0.227 1.00 0.36 C ATOM 689 C ASN A 44 2.617 3.222 0.432 1.00 0.40 C ATOM 690 O ASN A 44 3.220 4.272 0.202 1.00 0.72 O ATOM 691 CB ASN A 44 1.164 3.772 -1.523 1.00 0.39 C ATOM 692 CG ASN A 44 0.292 3.155 -2.609 1.00 1.48 C ATOM 693 OD1 ASN A 44 -0.911 2.998 -2.451 1.00 3.13 O ATOM 694 ND2 ASN A 44 0.888 2.838 -3.758 1.00 1.09 N ATOM 0 H ASN A 44 0.342 4.179 1.178 1.00 0.41 H new ATOM 0 HA ASN A 44 1.167 1.886 -0.470 1.00 0.36 H new ATOM 0 HB2 ASN A 44 0.772 4.760 -1.279 1.00 0.39 H new ATOM 0 HB3 ASN A 44 2.168 3.917 -1.921 1.00 0.39 H new ATOM 0 HD21 ASN A 44 0.340 2.456 -4.528 1.00 1.09 H new ATOM 0 HD22 ASN A 44 1.893 2.978 -3.867 1.00 1.09 H new ATOM 701 N PHE A 45 3.142 2.273 1.202 1.00 0.24 N ATOM 702 CA PHE A 45 4.382 2.440 1.959 1.00 0.26 C ATOM 703 C PHE A 45 5.537 1.733 1.259 1.00 0.28 C ATOM 704 O PHE A 45 5.326 1.062 0.249 1.00 0.36 O ATOM 705 CB PHE A 45 4.180 1.920 3.381 1.00 0.30 C ATOM 706 CG PHE A 45 2.865 2.381 3.968 1.00 0.29 C ATOM 707 CD1 PHE A 45 2.720 3.713 4.388 1.00 0.30 C ATOM 708 CD2 PHE A 45 1.748 1.528 3.957 1.00 0.34 C ATOM 709 CE1 PHE A 45 1.476 4.169 4.846 1.00 0.32 C ATOM 710 CE2 PHE A 45 0.533 1.957 4.516 1.00 0.36 C ATOM 711 CZ PHE A 45 0.396 3.279 4.967 1.00 0.31 C ATOM 0 H PHE A 45 2.714 1.355 1.320 1.00 0.24 H new ATOM 0 HA PHE A 45 4.638 3.498 2.012 1.00 0.26 H new ATOM 0 HB2 PHE A 45 4.214 0.831 3.377 1.00 0.30 H new ATOM 0 HB3 PHE A 45 5.000 2.262 4.013 1.00 0.30 H new ATOM 0 HD1 PHE A 45 3.565 4.385 4.358 1.00 0.30 H new ATOM 0 HD2 PHE A 45 1.824 0.544 3.519 1.00 0.34 H new ATOM 0 HE1 PHE A 45 1.347 5.209 5.107 1.00 0.32 H new ATOM 0 HE2 PHE A 45 -0.296 1.270 4.599 1.00 0.36 H new ATOM 0 HZ PHE A 45 -0.534 3.610 5.404 1.00 0.31 H new ATOM 721 N LYS A 46 6.759 1.905 1.778 1.00 0.31 N ATOM 722 CA LYS A 46 7.982 1.305 1.246 1.00 0.38 C ATOM 723 C LYS A 46 8.545 0.230 2.171 1.00 0.36 C ATOM 724 O LYS A 46 9.507 -0.452 1.826 1.00 0.51 O ATOM 725 CB LYS A 46 9.022 2.406 1.041 1.00 0.51 C ATOM 726 CG LYS A 46 8.434 3.479 0.126 1.00 1.43 C ATOM 727 CD LYS A 46 9.446 3.961 -0.930 1.00 1.74 C ATOM 728 CE LYS A 46 10.662 4.703 -0.349 1.00 2.42 C ATOM 729 NZ LYS A 46 10.337 6.080 0.076 1.00 3.22 N ATOM 0 H LYS A 46 6.925 2.482 2.602 1.00 0.31 H new ATOM 0 HA LYS A 46 7.740 0.822 0.299 1.00 0.38 H new ATOM 0 HB2 LYS A 46 9.304 2.841 2.000 1.00 0.51 H new ATOM 0 HB3 LYS A 46 9.929 1.991 0.601 1.00 0.51 H new ATOM 0 HG2 LYS A 46 7.550 3.083 -0.374 1.00 1.43 H new ATOM 0 HG3 LYS A 46 8.107 4.327 0.727 1.00 1.43 H new ATOM 0 HD2 LYS A 46 9.798 3.100 -1.499 1.00 1.74 H new ATOM 0 HD3 LYS A 46 8.935 4.619 -1.632 1.00 1.74 H new ATOM 0 HE2 LYS A 46 11.050 4.146 0.504 1.00 2.42 H new ATOM 0 HE3 LYS A 46 11.455 4.735 -1.096 1.00 2.42 H new ATOM 0 HZ1 LYS A 46 11.190 6.535 0.459 1.00 3.22 H new ATOM 0 HZ2 LYS A 46 9.992 6.623 -0.741 1.00 3.22 H new ATOM 0 HZ3 LYS A 46 9.600 6.052 0.809 1.00 3.22 H new ATOM 743 N SER A 47 7.944 0.096 3.347 1.00 0.30 N ATOM 744 CA SER A 47 8.285 -0.922 4.326 1.00 0.32 C ATOM 745 C SER A 47 7.120 -1.136 5.290 1.00 0.31 C ATOM 746 O SER A 47 6.255 -0.266 5.443 1.00 0.31 O ATOM 747 CB SER A 47 9.550 -0.508 5.086 1.00 0.42 C ATOM 748 OG SER A 47 9.300 0.675 5.822 1.00 0.54 O ATOM 0 H SER A 47 7.188 0.709 3.651 1.00 0.30 H new ATOM 0 HA SER A 47 8.480 -1.863 3.812 1.00 0.32 H new ATOM 0 HB2 SER A 47 9.859 -1.308 5.759 1.00 0.42 H new ATOM 0 HB3 SER A 47 10.370 -0.346 4.386 1.00 0.42 H new ATOM 0 HG SER A 47 10.144 1.024 6.177 1.00 0.54 H new ATOM 754 N ALA A 48 7.119 -2.295 5.958 1.00 0.32 N ATOM 755 CA ALA A 48 6.177 -2.580 7.029 1.00 0.34 C ATOM 756 C ALA A 48 6.378 -1.603 8.191 1.00 0.37 C ATOM 757 O ALA A 48 5.400 -1.146 8.763 1.00 0.41 O ATOM 758 CB ALA A 48 6.292 -4.035 7.487 1.00 0.41 C ATOM 0 H ALA A 48 7.772 -3.055 5.767 1.00 0.32 H new ATOM 0 HA ALA A 48 5.165 -2.441 6.648 1.00 0.34 H new ATOM 0 HB1 ALA A 48 5.577 -4.222 8.288 1.00 0.41 H new ATOM 0 HB2 ALA A 48 6.079 -4.698 6.649 1.00 0.41 H new ATOM 0 HB3 ALA A 48 7.302 -4.223 7.851 1.00 0.41 H new ATOM 764 N GLU A 49 7.630 -1.255 8.506 1.00 0.41 N ATOM 765 CA GLU A 49 7.987 -0.204 9.455 1.00 0.55 C ATOM 766 C GLU A 49 7.121 1.046 9.267 1.00 0.43 C ATOM 767 O GLU A 49 6.413 1.479 10.180 1.00 0.42 O ATOM 768 CB GLU A 49 9.461 0.166 9.227 1.00 0.92 C ATOM 769 CG GLU A 49 10.418 -0.863 9.832 1.00 1.51 C ATOM 770 CD GLU A 49 10.533 -0.707 11.346 1.00 1.80 C ATOM 771 OE1 GLU A 49 10.237 0.409 11.844 1.00 2.78 O ATOM 772 OE2 GLU A 49 10.926 -1.702 11.983 1.00 2.99 O ATOM 0 H GLU A 49 8.444 -1.712 8.094 1.00 0.41 H new ATOM 0 HA GLU A 49 7.823 -0.574 10.467 1.00 0.55 H new ATOM 0 HB2 GLU A 49 9.651 0.250 8.157 1.00 0.92 H new ATOM 0 HB3 GLU A 49 9.660 1.145 9.664 1.00 0.92 H new ATOM 0 HG2 GLU A 49 10.068 -1.868 9.595 1.00 1.51 H new ATOM 0 HG3 GLU A 49 11.403 -0.754 9.379 1.00 1.51 H new ATOM 779 N ASP A 50 7.222 1.636 8.074 1.00 0.41 N ATOM 780 CA ASP A 50 6.585 2.899 7.736 1.00 0.42 C ATOM 781 C ASP A 50 5.061 2.746 7.761 1.00 0.35 C ATOM 782 O ASP A 50 4.346 3.548 8.367 1.00 0.39 O ATOM 783 CB ASP A 50 7.118 3.327 6.365 1.00 0.50 C ATOM 784 CG ASP A 50 6.523 4.639 5.893 1.00 1.62 C ATOM 785 OD1 ASP A 50 6.681 5.632 6.631 1.00 2.61 O ATOM 786 OD2 ASP A 50 5.965 4.623 4.775 1.00 2.77 O ATOM 0 H ASP A 50 7.760 1.237 7.305 1.00 0.41 H new ATOM 0 HA ASP A 50 6.820 3.675 8.464 1.00 0.42 H new ATOM 0 HB2 ASP A 50 8.203 3.421 6.414 1.00 0.50 H new ATOM 0 HB3 ASP A 50 6.898 2.549 5.634 1.00 0.50 H new ATOM 791 N CYS A 51 4.575 1.670 7.137 1.00 0.27 N ATOM 792 CA CYS A 51 3.169 1.275 7.173 1.00 0.22 C ATOM 793 C CYS A 51 2.607 1.224 8.596 1.00 0.23 C ATOM 794 O CYS A 51 1.633 1.908 8.911 1.00 0.28 O ATOM 795 CB CYS A 51 3.021 -0.071 6.468 1.00 0.21 C ATOM 796 SG CYS A 51 1.344 -0.735 6.459 1.00 0.33 S ATOM 0 H CYS A 51 5.158 1.041 6.585 1.00 0.27 H new ATOM 0 HA CYS A 51 2.583 2.033 6.652 1.00 0.22 H new ATOM 0 HB2 CYS A 51 3.361 0.034 5.438 1.00 0.21 H new ATOM 0 HB3 CYS A 51 3.681 -0.793 6.950 1.00 0.21 H new ATOM 801 N MET A 52 3.238 0.435 9.469 1.00 0.25 N ATOM 802 CA MET A 52 2.861 0.280 10.863 1.00 0.32 C ATOM 803 C MET A 52 2.863 1.639 11.550 1.00 0.36 C ATOM 804 O MET A 52 1.842 2.045 12.097 1.00 0.47 O ATOM 805 CB MET A 52 3.811 -0.708 11.558 1.00 0.47 C ATOM 806 CG MET A 52 3.470 -2.145 11.152 1.00 1.02 C ATOM 807 SD MET A 52 4.660 -3.423 11.625 1.00 2.57 S ATOM 808 CE MET A 52 3.777 -4.885 11.039 1.00 2.61 C ATOM 0 H MET A 52 4.049 -0.127 9.211 1.00 0.25 H new ATOM 0 HA MET A 52 1.853 -0.129 10.928 1.00 0.32 H new ATOM 0 HB2 MET A 52 4.843 -0.482 11.289 1.00 0.47 H new ATOM 0 HB3 MET A 52 3.732 -0.600 12.640 1.00 0.47 H new ATOM 0 HG2 MET A 52 2.504 -2.402 11.586 1.00 1.02 H new ATOM 0 HG3 MET A 52 3.351 -2.174 10.069 1.00 1.02 H new ATOM 0 HE1 MET A 52 4.369 -5.776 11.249 1.00 2.61 H new ATOM 0 HE2 MET A 52 2.816 -4.959 11.549 1.00 2.61 H new ATOM 0 HE3 MET A 52 3.612 -4.804 9.965 1.00 2.61 H new ATOM 818 N ARG A 53 3.986 2.365 11.500 1.00 0.39 N ATOM 819 CA ARG A 53 4.064 3.672 12.142 1.00 0.50 C ATOM 820 C ARG A 53 2.938 4.596 11.665 1.00 0.49 C ATOM 821 O ARG A 53 2.360 5.324 12.468 1.00 0.63 O ATOM 822 CB ARG A 53 5.451 4.309 11.948 1.00 0.61 C ATOM 823 CG ARG A 53 6.313 4.192 13.214 1.00 1.21 C ATOM 824 CD ARG A 53 6.830 2.767 13.495 1.00 2.66 C ATOM 825 NE ARG A 53 8.198 2.531 12.992 1.00 2.69 N ATOM 826 CZ ARG A 53 9.311 3.107 13.481 1.00 2.86 C ATOM 827 NH1 ARG A 53 9.220 4.026 14.449 1.00 2.89 N ATOM 828 NH2 ARG A 53 10.512 2.765 13.013 1.00 3.53 N ATOM 0 H ARG A 53 4.840 2.070 11.027 1.00 0.39 H new ATOM 0 HA ARG A 53 3.926 3.525 13.213 1.00 0.50 H new ATOM 0 HB2 ARG A 53 5.960 3.825 11.115 1.00 0.61 H new ATOM 0 HB3 ARG A 53 5.335 5.360 11.683 1.00 0.61 H new ATOM 0 HG2 ARG A 53 7.166 4.865 13.123 1.00 1.21 H new ATOM 0 HG3 ARG A 53 5.730 4.531 14.070 1.00 1.21 H new ATOM 0 HD2 ARG A 53 6.810 2.586 14.570 1.00 2.66 H new ATOM 0 HD3 ARG A 53 6.153 2.046 13.037 1.00 2.66 H new ATOM 0 HE ARG A 53 8.308 1.881 12.214 1.00 2.69 H new ATOM 0 HH11 ARG A 53 8.306 4.290 14.817 1.00 2.89 H new ATOM 0 HH12 ARG A 53 10.064 4.462 14.819 1.00 2.89 H new ATOM 0 HH21 ARG A 53 10.592 2.062 12.279 1.00 3.53 H new ATOM 0 HH22 ARG A 53 11.351 3.207 13.389 1.00 3.53 H new ATOM 842 N THR A 54 2.617 4.562 10.370 1.00 0.38 N ATOM 843 CA THR A 54 1.510 5.334 9.829 1.00 0.39 C ATOM 844 C THR A 54 0.164 4.873 10.404 1.00 0.42 C ATOM 845 O THR A 54 -0.660 5.697 10.797 1.00 0.53 O ATOM 846 CB THR A 54 1.517 5.263 8.294 1.00 0.42 C ATOM 847 OG1 THR A 54 2.738 5.781 7.809 1.00 0.46 O ATOM 848 CG2 THR A 54 0.349 6.068 7.709 1.00 0.45 C ATOM 0 H THR A 54 3.115 4.003 9.677 1.00 0.38 H new ATOM 0 HA THR A 54 1.642 6.374 10.128 1.00 0.39 H new ATOM 0 HB THR A 54 1.407 4.222 7.990 1.00 0.42 H new ATOM 0 HG1 THR A 54 3.449 5.120 7.941 1.00 0.46 H new ATOM 0 HG21 THR A 54 0.372 6.005 6.621 1.00 0.45 H new ATOM 0 HG22 THR A 54 -0.593 5.661 8.076 1.00 0.45 H new ATOM 0 HG23 THR A 54 0.437 7.111 8.014 1.00 0.45 H new ATOM 856 N CYS A 55 -0.101 3.566 10.383 1.00 0.41 N ATOM 857 CA CYS A 55 -1.441 3.045 10.625 1.00 0.48 C ATOM 858 C CYS A 55 -1.748 2.880 12.112 1.00 1.08 C ATOM 859 O CYS A 55 -2.824 3.265 12.574 1.00 1.93 O ATOM 860 CB CYS A 55 -1.622 1.711 9.909 1.00 1.00 C ATOM 861 SG CYS A 55 -3.363 1.281 9.712 1.00 1.75 S ATOM 0 H CYS A 55 0.600 2.848 10.200 1.00 0.41 H new ATOM 0 HA CYS A 55 -2.144 3.778 10.229 1.00 0.48 H new ATOM 0 HB2 CYS A 55 -1.147 1.758 8.929 1.00 1.00 H new ATOM 0 HB3 CYS A 55 -1.116 0.926 10.471 1.00 1.00 H new ATOM 866 N GLY A 56 -0.816 2.276 12.854 1.00 1.05 N ATOM 867 CA GLY A 56 -0.903 2.055 14.286 1.00 1.80 C ATOM 868 C GLY A 56 -0.165 0.775 14.677 1.00 1.75 C ATOM 869 O GLY A 56 1.059 0.763 14.762 1.00 3.01 O ATOM 0 H GLY A 56 0.050 1.917 12.451 1.00 1.05 H new ATOM 0 HA2 GLY A 56 -0.475 2.905 14.818 1.00 1.80 H new ATOM 0 HA3 GLY A 56 -1.949 1.985 14.586 1.00 1.80 H new ATOM 873 N GLY A 57 -0.918 -0.289 14.968 1.00 2.24 N ATOM 874 CA GLY A 57 -0.371 -1.508 15.549 1.00 3.98 C ATOM 875 C GLY A 57 0.095 -2.514 14.497 1.00 5.42 C ATOM 876 O GLY A 57 1.206 -3.029 14.591 1.00 6.80 O ATOM 0 H GLY A 57 -1.924 -0.325 14.806 1.00 2.24 H new ATOM 0 HA2 GLY A 57 0.468 -1.251 16.195 1.00 3.98 H new ATOM 0 HA3 GLY A 57 -1.128 -1.975 16.180 1.00 3.98 H new ATOM 880 N ALA A 58 -0.787 -2.839 13.547 1.00 5.88 N ATOM 881 CA ALA A 58 -0.541 -3.863 12.539 1.00 7.89 C ATOM 882 C ALA A 58 0.038 -3.233 11.271 1.00 9.24 C ATOM 883 O ALA A 58 -0.074 -2.016 11.117 1.00 9.27 O ATOM 884 CB ALA A 58 -1.837 -4.636 12.255 1.00 8.40 C ATOM 0 H ALA A 58 -1.699 -2.392 13.459 1.00 5.88 H new ATOM 0 HA ALA A 58 0.196 -4.573 12.914 1.00 7.89 H new ATOM 0 HB1 ALA A 58 -1.647 -5.400 11.501 1.00 8.40 H new ATOM 0 HB2 ALA A 58 -2.186 -5.110 13.172 1.00 8.40 H new ATOM 0 HB3 ALA A 58 -2.599 -3.947 11.890 1.00 8.40 H new TER 890 ALA A 58