USER MOD reduce.3.24.130724 H: found=0, std=0, add=412, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 412 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 24 ASN : amide:sc= 1.92 K(o=2.9,f=-7.1!) USER MOD Set 1.2: A 31 GLN : amide:sc= 0.98 K(o=2.9,f=-8) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot -59:sc= 0.0283 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 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 THR OG1 : rot 180:sc= 0 USER MOD Single : A 35 TYR OH : rot -170:sc= 0.659 USER MOD Single : A 41 LYS NZ :NH3+ 164:sc= 1.86 (180deg=1.58) USER MOD Single : A 43 ASN : amide:sc= 1.06 K(o=1.1,f=-7.3!) USER MOD Single : A 44 ASN : amide:sc= -0.503 K(o=-0.5,f=-5.6!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 SER OG : rot -160:sc= 0.12 USER MOD Single : A 52 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 54 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N PRO A 2 -6.721 5.538 9.984 1.00 0.92 N ATOM 26 CA PRO A 2 -7.436 6.041 8.826 1.00 0.89 C ATOM 27 C PRO A 2 -8.258 4.951 8.131 1.00 0.76 C ATOM 28 O PRO A 2 -7.804 3.820 7.972 1.00 0.95 O ATOM 29 CB PRO A 2 -6.367 6.580 7.881 1.00 0.94 C ATOM 30 CG PRO A 2 -5.037 5.971 8.333 1.00 0.92 C ATOM 31 CD PRO A 2 -5.285 5.474 9.755 1.00 0.92 C ATOM 0 HA PRO A 2 -8.151 6.808 9.125 1.00 0.89 H new ATOM 0 HB2 PRO A 2 -6.588 6.306 6.849 1.00 0.94 H new ATOM 0 HB3 PRO A 2 -6.328 7.669 7.920 1.00 0.94 H new ATOM 0 HG2 PRO A 2 -4.735 5.154 7.678 1.00 0.92 H new ATOM 0 HG3 PRO A 2 -4.237 6.711 8.309 1.00 0.92 H new ATOM 0 HD2 PRO A 2 -4.920 4.454 9.876 1.00 0.92 H new ATOM 0 HD3 PRO A 2 -4.751 6.091 10.478 1.00 0.92 H new ATOM 39 N ASP A 3 -9.440 5.328 7.642 1.00 0.61 N ATOM 40 CA ASP A 3 -10.322 4.487 6.839 1.00 0.56 C ATOM 41 C ASP A 3 -9.644 4.080 5.528 1.00 0.58 C ATOM 42 O ASP A 3 -9.738 2.937 5.081 1.00 0.52 O ATOM 43 CB ASP A 3 -11.607 5.292 6.599 1.00 0.66 C ATOM 44 CG ASP A 3 -12.768 4.467 6.062 1.00 2.18 C ATOM 45 OD1 ASP A 3 -12.533 3.661 5.141 1.00 3.31 O ATOM 46 OD2 ASP A 3 -13.884 4.687 6.576 1.00 3.24 O ATOM 0 H ASP A 3 -9.821 6.261 7.801 1.00 0.61 H new ATOM 0 HA ASP A 3 -10.556 3.556 7.355 1.00 0.56 H new ATOM 0 HB2 ASP A 3 -11.910 5.759 7.536 1.00 0.66 H new ATOM 0 HB3 ASP A 3 -11.392 6.097 5.896 1.00 0.66 H new ATOM 51 N PHE A 4 -8.841 4.982 4.950 1.00 0.69 N ATOM 52 CA PHE A 4 -8.103 4.641 3.741 1.00 0.74 C ATOM 53 C PHE A 4 -7.192 3.443 3.992 1.00 0.69 C ATOM 54 O PHE A 4 -6.823 2.755 3.052 1.00 0.72 O ATOM 55 CB PHE A 4 -7.310 5.827 3.175 1.00 0.86 C ATOM 56 CG PHE A 4 -6.030 6.163 3.920 1.00 0.89 C ATOM 57 CD1 PHE A 4 -4.907 5.323 3.796 1.00 0.95 C ATOM 58 CD2 PHE A 4 -5.919 7.349 4.667 1.00 0.93 C ATOM 59 CE1 PHE A 4 -3.780 5.522 4.609 1.00 1.03 C ATOM 60 CE2 PHE A 4 -4.747 7.608 5.402 1.00 1.03 C ATOM 61 CZ PHE A 4 -3.709 6.657 5.430 1.00 1.08 C ATOM 0 H PHE A 4 -8.691 5.930 5.294 1.00 0.69 H new ATOM 0 HA PHE A 4 -8.839 4.372 2.983 1.00 0.74 H new ATOM 0 HB2 PHE A 4 -7.061 5.614 2.135 1.00 0.86 H new ATOM 0 HB3 PHE A 4 -7.953 6.707 3.175 1.00 0.86 H new ATOM 0 HD1 PHE A 4 -4.913 4.522 3.072 1.00 0.95 H new ATOM 0 HD2 PHE A 4 -6.732 8.060 4.677 1.00 0.93 H new ATOM 0 HE1 PHE A 4 -2.972 4.805 4.602 1.00 1.03 H new ATOM 0 HE2 PHE A 4 -4.644 8.536 5.945 1.00 1.03 H new ATOM 0 HZ PHE A 4 -2.860 6.801 6.082 1.00 1.08 H new ATOM 71 N CYS A 5 -6.816 3.163 5.246 1.00 0.66 N ATOM 72 CA CYS A 5 -5.949 2.033 5.533 1.00 0.69 C ATOM 73 C CYS A 5 -6.595 0.699 5.140 1.00 0.59 C ATOM 74 O CYS A 5 -5.917 -0.322 5.095 1.00 0.76 O ATOM 75 CB CYS A 5 -5.527 2.048 7.003 1.00 0.81 C ATOM 76 SG CYS A 5 -3.857 1.436 7.216 1.00 1.33 S ATOM 0 H CYS A 5 -7.099 3.702 6.064 1.00 0.66 H new ATOM 0 HA CYS A 5 -5.053 2.133 4.920 1.00 0.69 H new ATOM 0 HB2 CYS A 5 -5.595 3.064 7.391 1.00 0.81 H new ATOM 0 HB3 CYS A 5 -6.216 1.437 7.586 1.00 0.81 H new ATOM 81 N LEU A 6 -7.904 0.703 4.860 1.00 0.49 N ATOM 82 CA LEU A 6 -8.645 -0.456 4.400 1.00 0.48 C ATOM 83 C LEU A 6 -8.807 -0.463 2.866 1.00 0.50 C ATOM 84 O LEU A 6 -9.459 -1.362 2.336 1.00 0.59 O ATOM 85 CB LEU A 6 -9.994 -0.495 5.144 1.00 0.51 C ATOM 86 CG LEU A 6 -9.818 -0.458 6.680 1.00 0.54 C ATOM 87 CD1 LEU A 6 -10.136 0.898 7.307 1.00 0.53 C ATOM 88 CD2 LEU A 6 -10.685 -1.517 7.365 1.00 0.66 C ATOM 0 H LEU A 6 -8.483 1.538 4.952 1.00 0.49 H new ATOM 0 HA LEU A 6 -8.090 -1.365 4.630 1.00 0.48 H new ATOM 0 HB2 LEU A 6 -10.604 0.352 4.830 1.00 0.51 H new ATOM 0 HB3 LEU A 6 -10.535 -1.399 4.864 1.00 0.51 H new ATOM 0 HG LEU A 6 -8.760 -0.663 6.841 1.00 0.54 H new ATOM 0 HD11 LEU A 6 -9.989 0.844 8.386 1.00 0.53 H new ATOM 0 HD12 LEU A 6 -9.474 1.656 6.888 1.00 0.53 H new ATOM 0 HD13 LEU A 6 -11.172 1.163 7.095 1.00 0.53 H new ATOM 0 HD21 LEU A 6 -10.538 -1.465 8.444 1.00 0.66 H new ATOM 0 HD22 LEU A 6 -11.734 -1.335 7.132 1.00 0.66 H new ATOM 0 HD23 LEU A 6 -10.401 -2.507 7.008 1.00 0.66 H new ATOM 100 N GLU A 7 -8.233 0.504 2.132 1.00 0.52 N ATOM 101 CA GLU A 7 -8.386 0.599 0.686 1.00 0.59 C ATOM 102 C GLU A 7 -7.580 -0.495 -0.031 1.00 0.50 C ATOM 103 O GLU A 7 -6.487 -0.841 0.428 1.00 0.53 O ATOM 104 CB GLU A 7 -8.024 2.013 0.192 1.00 0.80 C ATOM 105 CG GLU A 7 -6.527 2.336 0.066 1.00 1.28 C ATOM 106 CD GLU A 7 -6.261 3.836 -0.112 1.00 1.52 C ATOM 107 OE1 GLU A 7 -7.101 4.498 -0.759 1.00 1.89 O ATOM 108 OE2 GLU A 7 -5.212 4.317 0.376 1.00 2.75 O ATOM 0 H GLU A 7 -7.651 1.239 2.533 1.00 0.52 H new ATOM 0 HA GLU A 7 -9.434 0.429 0.438 1.00 0.59 H new ATOM 0 HB2 GLU A 7 -8.488 2.162 -0.783 1.00 0.80 H new ATOM 0 HB3 GLU A 7 -8.472 2.737 0.873 1.00 0.80 H new ATOM 0 HG2 GLU A 7 -6.006 1.981 0.955 1.00 1.28 H new ATOM 0 HG3 GLU A 7 -6.112 1.794 -0.784 1.00 1.28 H new ATOM 115 N PRO A 8 -8.098 -1.046 -1.144 1.00 0.54 N ATOM 116 CA PRO A 8 -7.428 -2.093 -1.899 1.00 0.50 C ATOM 117 C PRO A 8 -6.178 -1.554 -2.612 1.00 0.47 C ATOM 118 O PRO A 8 -6.098 -0.363 -2.911 1.00 0.55 O ATOM 119 CB PRO A 8 -8.473 -2.599 -2.903 1.00 0.57 C ATOM 120 CG PRO A 8 -9.334 -1.362 -3.146 1.00 0.64 C ATOM 121 CD PRO A 8 -9.376 -0.721 -1.760 1.00 0.70 C ATOM 0 HA PRO A 8 -7.073 -2.895 -1.251 1.00 0.50 H new ATOM 0 HB2 PRO A 8 -8.010 -2.957 -3.823 1.00 0.57 H new ATOM 0 HB3 PRO A 8 -9.057 -3.425 -2.497 1.00 0.57 H new ATOM 0 HG2 PRO A 8 -8.892 -0.698 -3.889 1.00 0.64 H new ATOM 0 HG3 PRO A 8 -10.330 -1.623 -3.504 1.00 0.64 H new ATOM 0 HD2 PRO A 8 -9.515 0.358 -1.830 1.00 0.70 H new ATOM 0 HD3 PRO A 8 -10.206 -1.112 -1.172 1.00 0.70 H new ATOM 129 N PRO A 9 -5.205 -2.429 -2.910 1.00 0.40 N ATOM 130 CA PRO A 9 -3.954 -2.067 -3.564 1.00 0.43 C ATOM 131 C PRO A 9 -4.195 -1.585 -5.001 1.00 0.46 C ATOM 132 O PRO A 9 -4.466 -2.380 -5.899 1.00 0.61 O ATOM 133 CB PRO A 9 -3.099 -3.337 -3.517 1.00 0.48 C ATOM 134 CG PRO A 9 -4.114 -4.472 -3.420 1.00 0.47 C ATOM 135 CD PRO A 9 -5.229 -3.847 -2.590 1.00 0.38 C ATOM 0 HA PRO A 9 -3.456 -1.235 -3.066 1.00 0.43 H new ATOM 0 HB2 PRO A 9 -2.480 -3.433 -4.409 1.00 0.48 H new ATOM 0 HB3 PRO A 9 -2.425 -3.331 -2.660 1.00 0.48 H new ATOM 0 HG2 PRO A 9 -4.467 -4.786 -4.402 1.00 0.47 H new ATOM 0 HG3 PRO A 9 -3.693 -5.353 -2.936 1.00 0.47 H new ATOM 0 HD2 PRO A 9 -6.195 -4.288 -2.835 1.00 0.38 H new ATOM 0 HD3 PRO A 9 -5.065 -4.012 -1.525 1.00 0.38 H new ATOM 143 N TYR A 10 -4.088 -0.274 -5.222 1.00 0.45 N ATOM 144 CA TYR A 10 -4.419 0.374 -6.483 1.00 0.47 C ATOM 145 C TYR A 10 -3.156 0.548 -7.335 1.00 0.49 C ATOM 146 O TYR A 10 -2.376 1.462 -7.077 1.00 0.65 O ATOM 147 CB TYR A 10 -5.063 1.728 -6.152 1.00 0.52 C ATOM 148 CG TYR A 10 -5.900 2.324 -7.265 1.00 0.97 C ATOM 149 CD1 TYR A 10 -5.300 3.022 -8.329 1.00 1.05 C ATOM 150 CD2 TYR A 10 -7.298 2.167 -7.234 1.00 1.81 C ATOM 151 CE1 TYR A 10 -6.100 3.561 -9.355 1.00 1.66 C ATOM 152 CE2 TYR A 10 -8.091 2.681 -8.272 1.00 2.41 C ATOM 153 CZ TYR A 10 -7.490 3.347 -9.350 1.00 2.26 C ATOM 154 OH TYR A 10 -8.265 3.836 -10.357 1.00 2.91 O ATOM 0 H TYR A 10 -3.761 0.378 -4.510 1.00 0.45 H new ATOM 0 HA TYR A 10 -5.115 -0.232 -7.063 1.00 0.47 H new ATOM 0 HB2 TYR A 10 -5.690 1.609 -5.269 1.00 0.52 H new ATOM 0 HB3 TYR A 10 -4.275 2.435 -5.891 1.00 0.52 H new ATOM 0 HD1 TYR A 10 -4.227 3.144 -8.359 1.00 1.05 H new ATOM 0 HD2 TYR A 10 -7.763 1.649 -6.408 1.00 1.81 H new ATOM 0 HE1 TYR A 10 -5.646 4.139 -10.146 1.00 1.66 H new ATOM 0 HE2 TYR A 10 -9.164 2.564 -8.240 1.00 2.41 H new ATOM 0 HH TYR A 10 -9.201 3.595 -10.196 1.00 2.91 H new ATOM 164 N THR A 11 -2.942 -0.296 -8.354 1.00 0.43 N ATOM 165 CA THR A 11 -1.703 -0.240 -9.135 1.00 0.41 C ATOM 166 C THR A 11 -1.579 1.117 -9.819 1.00 0.48 C ATOM 167 O THR A 11 -0.483 1.667 -9.908 1.00 0.57 O ATOM 168 CB THR A 11 -1.586 -1.442 -10.097 1.00 0.45 C ATOM 169 OG1 THR A 11 -1.062 -2.514 -9.350 1.00 0.58 O ATOM 170 CG2 THR A 11 -0.618 -1.274 -11.272 1.00 0.44 C ATOM 0 H THR A 11 -3.601 -1.015 -8.652 1.00 0.43 H new ATOM 0 HA THR A 11 -0.848 -0.331 -8.465 1.00 0.41 H new ATOM 0 HB THR A 11 -2.584 -1.578 -10.513 1.00 0.45 H new ATOM 0 HG1 THR A 11 -0.192 -2.259 -8.977 1.00 0.58 H new ATOM 0 HG21 THR A 11 -0.620 -2.180 -11.877 1.00 0.44 H new ATOM 0 HG22 THR A 11 -0.932 -0.428 -11.884 1.00 0.44 H new ATOM 0 HG23 THR A 11 0.388 -1.094 -10.892 1.00 0.44 H new ATOM 178 N GLY A 12 -2.715 1.656 -10.265 1.00 0.58 N ATOM 179 CA GLY A 12 -2.756 2.883 -11.026 1.00 0.78 C ATOM 180 C GLY A 12 -2.624 2.537 -12.501 1.00 0.71 C ATOM 181 O GLY A 12 -1.910 1.598 -12.850 1.00 0.86 O ATOM 0 H GLY A 12 -3.633 1.242 -10.101 1.00 0.58 H new ATOM 0 HA2 GLY A 12 -3.691 3.412 -10.843 1.00 0.78 H new ATOM 0 HA3 GLY A 12 -1.948 3.547 -10.718 1.00 0.78 H new ATOM 185 N PRO A 13 -3.287 3.279 -13.393 1.00 0.71 N ATOM 186 CA PRO A 13 -3.016 3.160 -14.808 1.00 0.81 C ATOM 187 C PRO A 13 -1.636 3.788 -15.076 1.00 1.01 C ATOM 188 O PRO A 13 -1.584 4.808 -15.763 1.00 1.88 O ATOM 189 CB PRO A 13 -4.182 3.915 -15.473 1.00 0.98 C ATOM 190 CG PRO A 13 -4.499 5.020 -14.463 1.00 1.06 C ATOM 191 CD PRO A 13 -4.260 4.325 -13.123 1.00 0.90 C ATOM 0 HA PRO A 13 -2.966 2.142 -15.195 1.00 0.81 H new ATOM 0 HB2 PRO A 13 -3.897 4.324 -16.442 1.00 0.98 H new ATOM 0 HB3 PRO A 13 -5.040 3.264 -15.641 1.00 0.98 H new ATOM 0 HG2 PRO A 13 -3.850 5.886 -14.592 1.00 1.06 H new ATOM 0 HG3 PRO A 13 -5.525 5.374 -14.559 1.00 1.06 H new ATOM 0 HD2 PRO A 13 -3.884 5.027 -12.379 1.00 0.90 H new ATOM 0 HD3 PRO A 13 -5.186 3.907 -12.728 1.00 0.90 H new ATOM 199 N CYS A 14 -0.528 3.222 -14.540 1.00 0.74 N ATOM 200 CA CYS A 14 0.795 3.593 -15.049 1.00 0.72 C ATOM 201 C CYS A 14 1.671 2.381 -15.368 1.00 0.93 C ATOM 202 O CYS A 14 1.602 1.372 -14.671 1.00 1.42 O ATOM 203 CB CYS A 14 1.478 4.530 -14.072 1.00 1.08 C ATOM 204 SG CYS A 14 0.718 6.170 -14.041 1.00 1.65 S ATOM 0 H CYS A 14 -0.529 2.535 -13.786 1.00 0.74 H new ATOM 0 HA CYS A 14 0.649 4.111 -15.997 1.00 0.72 H new ATOM 0 HB2 CYS A 14 1.442 4.097 -13.072 1.00 1.08 H new ATOM 0 HB3 CYS A 14 2.530 4.625 -14.340 1.00 1.08 H new ATOM 209 N LYS A 15 2.467 2.454 -16.449 1.00 0.94 N ATOM 210 CA LYS A 15 2.846 1.234 -17.173 1.00 1.05 C ATOM 211 C LYS A 15 4.223 0.829 -16.691 1.00 1.03 C ATOM 212 O LYS A 15 5.199 0.797 -17.438 1.00 1.72 O ATOM 213 CB LYS A 15 2.749 1.416 -18.703 1.00 1.32 C ATOM 214 CG LYS A 15 2.787 0.073 -19.469 1.00 1.84 C ATOM 215 CD LYS A 15 4.059 -0.172 -20.300 1.00 3.08 C ATOM 216 CE LYS A 15 4.180 0.783 -21.501 1.00 3.85 C ATOM 217 NZ LYS A 15 5.586 1.153 -21.772 1.00 5.37 N ATOM 0 H LYS A 15 2.850 3.319 -16.830 1.00 0.94 H new ATOM 0 HA LYS A 15 2.147 0.425 -16.960 1.00 1.05 H new ATOM 0 HB2 LYS A 15 1.825 1.941 -18.944 1.00 1.32 H new ATOM 0 HB3 LYS A 15 3.571 2.046 -19.042 1.00 1.32 H new ATOM 0 HG2 LYS A 15 2.680 -0.740 -18.751 1.00 1.84 H new ATOM 0 HG3 LYS A 15 1.924 0.027 -20.133 1.00 1.84 H new ATOM 0 HD2 LYS A 15 4.934 -0.056 -19.660 1.00 3.08 H new ATOM 0 HD3 LYS A 15 4.061 -1.201 -20.659 1.00 3.08 H new ATOM 0 HE2 LYS A 15 3.752 0.310 -22.385 1.00 3.85 H new ATOM 0 HE3 LYS A 15 3.598 1.684 -21.308 1.00 3.85 H new ATOM 0 HZ1 LYS A 15 5.624 1.797 -22.588 1.00 5.37 H new ATOM 0 HZ2 LYS A 15 5.987 1.627 -20.938 1.00 5.37 H new ATOM 0 HZ3 LYS A 15 6.136 0.296 -21.981 1.00 5.37 H new ATOM 231 N ALA A 16 4.270 0.568 -15.395 1.00 0.66 N ATOM 232 CA ALA A 16 5.456 0.231 -14.653 1.00 0.62 C ATOM 233 C ALA A 16 5.017 -0.748 -13.572 1.00 0.61 C ATOM 234 O ALA A 16 3.830 -1.054 -13.464 1.00 0.67 O ATOM 235 CB ALA A 16 6.058 1.530 -14.107 1.00 0.63 C ATOM 0 H ALA A 16 3.435 0.589 -14.810 1.00 0.66 H new ATOM 0 HA ALA A 16 6.235 -0.244 -15.249 1.00 0.62 H new ATOM 0 HB1 ALA A 16 6.960 1.302 -13.539 1.00 0.63 H new ATOM 0 HB2 ALA A 16 6.308 2.192 -14.936 1.00 0.63 H new ATOM 0 HB3 ALA A 16 5.334 2.021 -13.457 1.00 0.63 H new ATOM 241 N ARG A 17 5.969 -1.304 -12.827 1.00 0.59 N ATOM 242 CA ARG A 17 5.725 -2.234 -11.753 1.00 0.60 C ATOM 243 C ARG A 17 6.781 -1.910 -10.709 1.00 0.64 C ATOM 244 O ARG A 17 7.954 -1.827 -11.077 1.00 1.21 O ATOM 245 CB ARG A 17 5.906 -3.684 -12.229 1.00 0.66 C ATOM 246 CG ARG A 17 5.804 -3.959 -13.735 1.00 1.17 C ATOM 247 CD ARG A 17 7.113 -3.668 -14.489 1.00 2.17 C ATOM 248 NE ARG A 17 8.171 -4.647 -14.179 1.00 3.46 N ATOM 249 CZ ARG A 17 9.283 -4.437 -13.450 1.00 5.40 C ATOM 250 NH1 ARG A 17 9.407 -3.375 -12.648 1.00 6.21 N ATOM 251 NH2 ARG A 17 10.293 -5.312 -13.528 1.00 7.04 N ATOM 0 H ARG A 17 6.960 -1.106 -12.967 1.00 0.59 H new ATOM 0 HA ARG A 17 4.708 -2.146 -11.372 1.00 0.60 H new ATOM 0 HB2 ARG A 17 6.883 -4.028 -11.891 1.00 0.66 H new ATOM 0 HB3 ARG A 17 5.160 -4.298 -11.725 1.00 0.66 H new ATOM 0 HG2 ARG A 17 5.526 -5.001 -13.890 1.00 1.17 H new ATOM 0 HG3 ARG A 17 5.005 -3.349 -14.157 1.00 1.17 H new ATOM 0 HD2 ARG A 17 6.920 -3.674 -15.562 1.00 2.17 H new ATOM 0 HD3 ARG A 17 7.462 -2.667 -14.233 1.00 2.17 H new ATOM 0 HE ARG A 17 8.047 -5.586 -14.558 1.00 3.46 H new ATOM 0 HH11 ARG A 17 8.647 -2.698 -12.577 1.00 6.21 H new ATOM 0 HH12 ARG A 17 10.261 -3.241 -12.107 1.00 6.21 H new ATOM 0 HH21 ARG A 17 10.215 -6.128 -14.135 1.00 7.04 H new ATOM 0 HH22 ARG A 17 11.140 -5.163 -12.980 1.00 7.04 H new ATOM 265 N ILE A 18 6.385 -1.719 -9.455 1.00 0.37 N ATOM 266 CA ILE A 18 7.240 -1.310 -8.358 1.00 0.38 C ATOM 267 C ILE A 18 6.718 -2.019 -7.115 1.00 0.31 C ATOM 268 O ILE A 18 5.547 -1.861 -6.782 1.00 0.29 O ATOM 269 CB ILE A 18 7.144 0.217 -8.181 1.00 0.38 C ATOM 270 CG1 ILE A 18 7.517 0.949 -9.477 1.00 0.43 C ATOM 271 CG2 ILE A 18 8.035 0.666 -7.024 1.00 0.43 C ATOM 272 CD1 ILE A 18 7.652 2.466 -9.314 1.00 0.46 C ATOM 0 H ILE A 18 5.415 -1.852 -9.168 1.00 0.37 H new ATOM 0 HA ILE A 18 8.284 -1.566 -8.541 1.00 0.38 H new ATOM 0 HB ILE A 18 6.111 0.473 -7.946 1.00 0.38 H new ATOM 0 HG12 ILE A 18 8.459 0.548 -9.851 1.00 0.43 H new ATOM 0 HG13 ILE A 18 6.759 0.740 -10.232 1.00 0.43 H new ATOM 0 HG21 ILE A 18 7.961 1.747 -6.906 1.00 0.43 H new ATOM 0 HG22 ILE A 18 7.711 0.178 -6.105 1.00 0.43 H new ATOM 0 HG23 ILE A 18 9.069 0.394 -7.235 1.00 0.43 H new ATOM 0 HD11 ILE A 18 7.917 2.913 -10.272 1.00 0.46 H new ATOM 0 HD12 ILE A 18 6.704 2.881 -8.970 1.00 0.46 H new ATOM 0 HD13 ILE A 18 8.431 2.686 -8.584 1.00 0.46 H new ATOM 284 N ILE A 19 7.552 -2.786 -6.413 1.00 0.31 N ATOM 285 CA ILE A 19 7.139 -3.356 -5.143 1.00 0.27 C ATOM 286 C ILE A 19 6.841 -2.213 -4.157 1.00 0.28 C ATOM 287 O ILE A 19 7.653 -1.294 -3.975 1.00 0.40 O ATOM 288 CB ILE A 19 8.189 -4.342 -4.601 1.00 0.34 C ATOM 289 CG1 ILE A 19 8.581 -5.446 -5.604 1.00 0.41 C ATOM 290 CG2 ILE A 19 7.686 -4.978 -3.293 1.00 0.36 C ATOM 291 CD1 ILE A 19 7.399 -6.205 -6.216 1.00 0.42 C ATOM 0 H ILE A 19 8.502 -3.021 -6.701 1.00 0.31 H new ATOM 0 HA ILE A 19 6.228 -3.939 -5.282 1.00 0.27 H new ATOM 0 HB ILE A 19 9.091 -3.758 -4.419 1.00 0.34 H new ATOM 0 HG12 ILE A 19 9.162 -4.997 -6.409 1.00 0.41 H new ATOM 0 HG13 ILE A 19 9.232 -6.160 -5.101 1.00 0.41 H new ATOM 0 HG21 ILE A 19 8.435 -5.675 -2.916 1.00 0.36 H new ATOM 0 HG22 ILE A 19 7.511 -4.197 -2.553 1.00 0.36 H new ATOM 0 HG23 ILE A 19 6.756 -5.513 -3.483 1.00 0.36 H new ATOM 0 HD11 ILE A 19 7.771 -6.961 -6.908 1.00 0.42 H new ATOM 0 HD12 ILE A 19 6.828 -6.688 -5.424 1.00 0.42 H new ATOM 0 HD13 ILE A 19 6.757 -5.507 -6.752 1.00 0.42 H new ATOM 303 N ARG A 20 5.658 -2.266 -3.546 1.00 0.24 N ATOM 304 CA ARG A 20 5.217 -1.381 -2.482 1.00 0.25 C ATOM 305 C ARG A 20 4.465 -2.223 -1.461 1.00 0.24 C ATOM 306 O ARG A 20 4.309 -3.428 -1.655 1.00 0.26 O ATOM 307 CB ARG A 20 4.322 -0.269 -3.047 1.00 0.30 C ATOM 308 CG ARG A 20 5.081 0.736 -3.919 1.00 0.33 C ATOM 309 CD ARG A 20 6.091 1.557 -3.109 1.00 0.53 C ATOM 310 NE ARG A 20 6.750 2.557 -3.958 1.00 1.29 N ATOM 311 CZ ARG A 20 8.037 2.537 -4.344 1.00 2.53 C ATOM 312 NH1 ARG A 20 8.820 1.484 -4.065 1.00 3.82 N ATOM 313 NH2 ARG A 20 8.529 3.582 -5.026 1.00 3.05 N ATOM 0 H ARG A 20 4.953 -2.960 -3.794 1.00 0.24 H new ATOM 0 HA ARG A 20 6.071 -0.897 -2.008 1.00 0.25 H new ATOM 0 HB2 ARG A 20 3.523 -0.719 -3.636 1.00 0.30 H new ATOM 0 HB3 ARG A 20 3.849 0.262 -2.221 1.00 0.30 H new ATOM 0 HG2 ARG A 20 5.602 0.204 -4.714 1.00 0.33 H new ATOM 0 HG3 ARG A 20 4.370 1.408 -4.399 1.00 0.33 H new ATOM 0 HD2 ARG A 20 5.583 2.053 -2.282 1.00 0.53 H new ATOM 0 HD3 ARG A 20 6.838 0.894 -2.673 1.00 0.53 H new ATOM 0 HE ARG A 20 6.180 3.337 -4.284 1.00 1.29 H new ATOM 0 HH11 ARG A 20 8.440 0.687 -3.555 1.00 3.82 H new ATOM 0 HH12 ARG A 20 9.795 1.481 -4.363 1.00 3.82 H new ATOM 0 HH21 ARG A 20 7.928 4.377 -5.245 1.00 3.05 H new ATOM 0 HH22 ARG A 20 9.504 3.582 -5.326 1.00 3.05 H new ATOM 327 N TYR A 21 4.037 -1.601 -0.360 1.00 0.26 N ATOM 328 CA TYR A 21 3.340 -2.282 0.715 1.00 0.26 C ATOM 329 C TYR A 21 2.055 -1.527 1.030 1.00 0.26 C ATOM 330 O TYR A 21 1.903 -0.368 0.656 1.00 0.26 O ATOM 331 CB TYR A 21 4.208 -2.442 1.981 1.00 0.28 C ATOM 332 CG TYR A 21 5.660 -2.905 1.832 1.00 0.32 C ATOM 333 CD1 TYR A 21 6.564 -2.250 0.971 1.00 0.34 C ATOM 334 CD2 TYR A 21 6.149 -3.945 2.650 1.00 0.39 C ATOM 335 CE1 TYR A 21 7.847 -2.774 0.750 1.00 0.43 C ATOM 336 CE2 TYR A 21 7.482 -4.384 2.527 1.00 0.49 C ATOM 337 CZ TYR A 21 8.318 -3.824 1.545 1.00 0.52 C ATOM 338 OH TYR A 21 9.602 -4.255 1.395 1.00 0.70 O ATOM 0 H TYR A 21 4.169 -0.603 -0.196 1.00 0.26 H new ATOM 0 HA TYR A 21 3.106 -3.292 0.379 1.00 0.26 H new ATOM 0 HB2 TYR A 21 4.220 -1.481 2.495 1.00 0.28 H new ATOM 0 HB3 TYR A 21 3.703 -3.149 2.639 1.00 0.28 H new ATOM 0 HD1 TYR A 21 6.267 -1.337 0.477 1.00 0.34 H new ATOM 0 HD2 TYR A 21 5.497 -4.408 3.376 1.00 0.39 H new ATOM 0 HE1 TYR A 21 8.470 -2.367 -0.033 1.00 0.43 H new ATOM 0 HE2 TYR A 21 7.862 -5.150 3.187 1.00 0.49 H new ATOM 0 HH TYR A 21 9.776 -4.989 2.020 1.00 0.70 H new ATOM 348 N PHE A 22 1.141 -2.181 1.735 1.00 0.29 N ATOM 349 CA PHE A 22 -0.153 -1.642 2.124 1.00 0.29 C ATOM 350 C PHE A 22 -0.545 -2.343 3.410 1.00 0.25 C ATOM 351 O PHE A 22 -0.197 -3.507 3.611 1.00 0.26 O ATOM 352 CB PHE A 22 -1.249 -1.830 1.053 1.00 0.33 C ATOM 353 CG PHE A 22 -1.730 -3.250 0.771 1.00 0.30 C ATOM 354 CD1 PHE A 22 -0.834 -4.248 0.345 1.00 0.28 C ATOM 355 CD2 PHE A 22 -3.100 -3.559 0.892 1.00 0.41 C ATOM 356 CE1 PHE A 22 -1.289 -5.557 0.111 1.00 0.29 C ATOM 357 CE2 PHE A 22 -3.559 -4.862 0.630 1.00 0.40 C ATOM 358 CZ PHE A 22 -2.653 -5.862 0.245 1.00 0.32 C ATOM 0 H PHE A 22 1.287 -3.136 2.063 1.00 0.29 H new ATOM 0 HA PHE A 22 -0.064 -0.563 2.252 1.00 0.29 H new ATOM 0 HB2 PHE A 22 -2.113 -1.236 1.350 1.00 0.33 H new ATOM 0 HB3 PHE A 22 -0.879 -1.409 0.118 1.00 0.33 H new ATOM 0 HD1 PHE A 22 0.208 -4.007 0.197 1.00 0.28 H new ATOM 0 HD2 PHE A 22 -3.800 -2.792 1.187 1.00 0.41 H new ATOM 0 HE1 PHE A 22 -0.589 -6.329 -0.172 1.00 0.29 H new ATOM 0 HE2 PHE A 22 -4.610 -5.093 0.725 1.00 0.40 H new ATOM 0 HZ PHE A 22 -3.004 -6.865 0.052 1.00 0.32 H new ATOM 368 N TYR A 23 -1.269 -1.651 4.281 1.00 0.26 N ATOM 369 CA TYR A 23 -2.029 -2.326 5.307 1.00 0.25 C ATOM 370 C TYR A 23 -3.146 -3.101 4.610 1.00 0.28 C ATOM 371 O TYR A 23 -3.942 -2.510 3.877 1.00 0.45 O ATOM 372 CB TYR A 23 -2.603 -1.287 6.254 1.00 0.29 C ATOM 373 CG TYR A 23 -3.209 -1.855 7.522 1.00 0.35 C ATOM 374 CD1 TYR A 23 -4.546 -2.297 7.533 1.00 0.49 C ATOM 375 CD2 TYR A 23 -2.478 -1.807 8.723 1.00 0.49 C ATOM 376 CE1 TYR A 23 -5.149 -2.682 8.742 1.00 0.60 C ATOM 377 CE2 TYR A 23 -3.092 -2.162 9.935 1.00 0.58 C ATOM 378 CZ TYR A 23 -4.420 -2.612 9.940 1.00 0.57 C ATOM 379 OH TYR A 23 -5.047 -2.837 11.130 1.00 0.71 O ATOM 0 H TYR A 23 -1.341 -0.634 4.292 1.00 0.26 H new ATOM 0 HA TYR A 23 -1.409 -3.011 5.885 1.00 0.25 H new ATOM 0 HB2 TYR A 23 -1.813 -0.587 6.526 1.00 0.29 H new ATOM 0 HB3 TYR A 23 -3.367 -0.716 5.726 1.00 0.29 H new ATOM 0 HD1 TYR A 23 -5.108 -2.340 6.612 1.00 0.49 H new ATOM 0 HD2 TYR A 23 -1.444 -1.497 8.713 1.00 0.49 H new ATOM 0 HE1 TYR A 23 -6.171 -3.031 8.750 1.00 0.60 H new ATOM 0 HE2 TYR A 23 -2.542 -2.089 10.862 1.00 0.58 H new ATOM 0 HH TYR A 23 -4.401 -2.752 11.862 1.00 0.71 H new ATOM 389 N ASN A 24 -3.202 -4.414 4.834 1.00 0.23 N ATOM 390 CA ASN A 24 -4.287 -5.245 4.350 1.00 0.28 C ATOM 391 C ASN A 24 -5.218 -5.529 5.510 1.00 0.28 C ATOM 392 O ASN A 24 -4.955 -6.443 6.288 1.00 0.38 O ATOM 393 CB ASN A 24 -3.744 -6.559 3.791 1.00 0.36 C ATOM 394 CG ASN A 24 -4.835 -7.473 3.253 1.00 0.46 C ATOM 395 OD1 ASN A 24 -5.992 -7.079 3.158 1.00 0.47 O ATOM 396 ND2 ASN A 24 -4.473 -8.694 2.875 1.00 0.58 N ATOM 0 H ASN A 24 -2.492 -4.925 5.358 1.00 0.23 H new ATOM 0 HA ASN A 24 -4.819 -4.729 3.551 1.00 0.28 H new ATOM 0 HB2 ASN A 24 -3.034 -6.342 2.993 1.00 0.36 H new ATOM 0 HB3 ASN A 24 -3.194 -7.081 4.574 1.00 0.36 H new ATOM 0 HD21 ASN A 24 -5.167 -9.336 2.492 1.00 0.58 H new ATOM 0 HD22 ASN A 24 -3.501 -8.990 2.968 1.00 0.58 H new ATOM 403 N ALA A 25 -6.335 -4.807 5.601 1.00 0.25 N ATOM 404 CA ALA A 25 -7.393 -5.112 6.549 1.00 0.27 C ATOM 405 C ALA A 25 -7.821 -6.581 6.515 1.00 0.38 C ATOM 406 O ALA A 25 -8.339 -7.074 7.512 1.00 0.49 O ATOM 407 CB ALA A 25 -8.592 -4.214 6.259 1.00 0.39 C ATOM 0 H ALA A 25 -6.527 -3.994 5.016 1.00 0.25 H new ATOM 0 HA ALA A 25 -7.003 -4.925 7.549 1.00 0.27 H new ATOM 0 HB1 ALA A 25 -9.392 -4.435 6.966 1.00 0.39 H new ATOM 0 HB2 ALA A 25 -8.297 -3.170 6.360 1.00 0.39 H new ATOM 0 HB3 ALA A 25 -8.945 -4.395 5.244 1.00 0.39 H new ATOM 413 N LYS A 26 -7.609 -7.294 5.399 1.00 0.47 N ATOM 414 CA LYS A 26 -8.045 -8.681 5.304 1.00 0.64 C ATOM 415 C LYS A 26 -7.105 -9.614 6.082 1.00 0.76 C ATOM 416 O LYS A 26 -7.466 -10.759 6.340 1.00 0.98 O ATOM 417 CB LYS A 26 -8.208 -9.076 3.827 1.00 0.80 C ATOM 418 CG LYS A 26 -9.314 -10.120 3.617 1.00 0.96 C ATOM 419 CD LYS A 26 -9.538 -10.332 2.110 1.00 1.86 C ATOM 420 CE LYS A 26 -10.802 -11.149 1.799 1.00 2.29 C ATOM 421 NZ LYS A 26 -10.708 -12.546 2.266 1.00 3.40 N ATOM 0 H LYS A 26 -7.145 -6.934 4.565 1.00 0.47 H new ATOM 0 HA LYS A 26 -9.022 -8.787 5.776 1.00 0.64 H new ATOM 0 HB2 LYS A 26 -8.436 -8.187 3.239 1.00 0.80 H new ATOM 0 HB3 LYS A 26 -7.263 -9.472 3.454 1.00 0.80 H new ATOM 0 HG2 LYS A 26 -9.035 -11.061 4.090 1.00 0.96 H new ATOM 0 HG3 LYS A 26 -10.238 -9.787 4.090 1.00 0.96 H new ATOM 0 HD2 LYS A 26 -9.610 -9.361 1.619 1.00 1.86 H new ATOM 0 HD3 LYS A 26 -8.671 -10.840 1.687 1.00 1.86 H new ATOM 0 HE2 LYS A 26 -11.663 -10.671 2.267 1.00 2.29 H new ATOM 0 HE3 LYS A 26 -10.979 -11.141 0.723 1.00 2.29 H new ATOM 0 HZ1 LYS A 26 -11.586 -13.051 2.031 1.00 3.40 H new ATOM 0 HZ2 LYS A 26 -9.904 -13.014 1.801 1.00 3.40 H new ATOM 0 HZ3 LYS A 26 -10.567 -12.559 3.296 1.00 3.40 H new ATOM 435 N ALA A 27 -5.911 -9.124 6.449 1.00 0.71 N ATOM 436 CA ALA A 27 -4.933 -9.813 7.288 1.00 0.92 C ATOM 437 C ALA A 27 -4.684 -9.065 8.608 1.00 0.94 C ATOM 438 O ALA A 27 -4.208 -9.658 9.572 1.00 1.22 O ATOM 439 CB ALA A 27 -3.628 -9.959 6.501 1.00 1.01 C ATOM 0 H ALA A 27 -5.593 -8.200 6.155 1.00 0.71 H new ATOM 0 HA ALA A 27 -5.326 -10.795 7.550 1.00 0.92 H new ATOM 0 HB1 ALA A 27 -2.888 -10.472 7.115 1.00 1.01 H new ATOM 0 HB2 ALA A 27 -3.812 -10.537 5.596 1.00 1.01 H new ATOM 0 HB3 ALA A 27 -3.254 -8.972 6.231 1.00 1.01 H new ATOM 445 N GLY A 28 -4.980 -7.762 8.651 1.00 0.80 N ATOM 446 CA GLY A 28 -4.766 -6.895 9.799 1.00 0.97 C ATOM 447 C GLY A 28 -3.296 -6.504 9.968 1.00 1.02 C ATOM 448 O GLY A 28 -2.874 -6.207 11.083 1.00 2.02 O ATOM 0 H GLY A 28 -5.389 -7.271 7.856 1.00 0.80 H new ATOM 0 HA2 GLY A 28 -5.369 -5.994 9.688 1.00 0.97 H new ATOM 0 HA3 GLY A 28 -5.111 -7.400 10.701 1.00 0.97 H new ATOM 452 N LEU A 29 -2.510 -6.495 8.883 1.00 0.46 N ATOM 453 CA LEU A 29 -1.067 -6.296 8.933 1.00 0.40 C ATOM 454 C LEU A 29 -0.574 -5.698 7.611 1.00 0.35 C ATOM 455 O LEU A 29 -1.331 -5.630 6.638 1.00 0.58 O ATOM 456 CB LEU A 29 -0.425 -7.655 9.259 1.00 0.65 C ATOM 457 CG LEU A 29 0.951 -7.575 9.947 1.00 1.44 C ATOM 458 CD1 LEU A 29 1.035 -8.726 10.956 1.00 2.53 C ATOM 459 CD2 LEU A 29 2.130 -7.679 8.965 1.00 2.33 C ATOM 0 H LEU A 29 -2.869 -6.628 7.938 1.00 0.46 H new ATOM 0 HA LEU A 29 -0.783 -5.584 9.708 1.00 0.40 H new ATOM 0 HB2 LEU A 29 -1.104 -8.216 9.901 1.00 0.65 H new ATOM 0 HB3 LEU A 29 -0.320 -8.222 8.334 1.00 0.65 H new ATOM 0 HG LEU A 29 1.032 -6.599 10.426 1.00 1.44 H new ATOM 0 HD11 LEU A 29 2.000 -8.697 11.461 1.00 2.53 H new ATOM 0 HD12 LEU A 29 0.237 -8.624 11.692 1.00 2.53 H new ATOM 0 HD13 LEU A 29 0.927 -9.677 10.433 1.00 2.53 H new ATOM 0 HD21 LEU A 29 3.069 -7.615 9.515 1.00 2.33 H new ATOM 0 HD22 LEU A 29 2.082 -8.632 8.438 1.00 2.33 H new ATOM 0 HD23 LEU A 29 2.076 -6.863 8.244 1.00 2.33 H new ATOM 471 N CYS A 30 0.682 -5.240 7.593 1.00 0.28 N ATOM 472 CA CYS A 30 1.317 -4.586 6.457 1.00 0.26 C ATOM 473 C CYS A 30 1.903 -5.657 5.539 1.00 0.28 C ATOM 474 O CYS A 30 2.683 -6.493 5.991 1.00 0.37 O ATOM 475 CB CYS A 30 2.400 -3.652 6.996 1.00 0.35 C ATOM 476 SG CYS A 30 1.784 -2.283 8.016 1.00 0.45 S ATOM 0 H CYS A 30 1.301 -5.320 8.400 1.00 0.28 H new ATOM 0 HA CYS A 30 0.603 -4.000 5.879 1.00 0.26 H new ATOM 0 HB2 CYS A 30 3.105 -4.238 7.586 1.00 0.35 H new ATOM 0 HB3 CYS A 30 2.955 -3.238 6.154 1.00 0.35 H new ATOM 481 N GLN A 31 1.504 -5.655 4.267 1.00 0.29 N ATOM 482 CA GLN A 31 1.816 -6.685 3.280 1.00 0.34 C ATOM 483 C GLN A 31 2.270 -6.026 1.982 1.00 0.27 C ATOM 484 O GLN A 31 2.035 -4.839 1.777 1.00 0.26 O ATOM 485 CB GLN A 31 0.582 -7.566 3.040 1.00 0.49 C ATOM 486 CG GLN A 31 0.371 -8.546 4.202 1.00 0.73 C ATOM 487 CD GLN A 31 -0.825 -9.467 3.970 1.00 0.80 C ATOM 488 OE1 GLN A 31 -1.718 -9.169 3.181 1.00 1.53 O ATOM 489 NE2 GLN A 31 -0.859 -10.603 4.659 1.00 1.40 N ATOM 0 H GLN A 31 0.931 -4.904 3.882 1.00 0.29 H new ATOM 0 HA GLN A 31 2.623 -7.317 3.652 1.00 0.34 H new ATOM 0 HB2 GLN A 31 -0.301 -6.937 2.925 1.00 0.49 H new ATOM 0 HB3 GLN A 31 0.702 -8.120 2.109 1.00 0.49 H new ATOM 0 HG2 GLN A 31 1.270 -9.148 4.336 1.00 0.73 H new ATOM 0 HG3 GLN A 31 0.222 -7.986 5.125 1.00 0.73 H new ATOM 0 HE21 GLN A 31 -0.105 -10.828 5.308 1.00 1.40 H new ATOM 0 HE22 GLN A 31 -1.639 -11.250 4.538 1.00 1.40 H new ATOM 498 N THR A 32 2.944 -6.802 1.130 1.00 0.38 N ATOM 499 CA THR A 32 3.545 -6.328 -0.112 1.00 0.32 C ATOM 500 C THR A 32 2.547 -6.395 -1.272 1.00 0.31 C ATOM 501 O THR A 32 1.580 -7.154 -1.210 1.00 0.36 O ATOM 502 CB THR A 32 4.804 -7.150 -0.433 1.00 0.32 C ATOM 503 OG1 THR A 32 4.492 -8.503 -0.697 1.00 0.40 O ATOM 504 CG2 THR A 32 5.821 -7.090 0.707 1.00 0.45 C ATOM 0 H THR A 32 3.088 -7.799 1.291 1.00 0.38 H new ATOM 0 HA THR A 32 3.828 -5.284 0.021 1.00 0.32 H new ATOM 0 HB THR A 32 5.240 -6.704 -1.327 1.00 0.32 H new ATOM 0 HG1 THR A 32 5.315 -8.995 -0.899 1.00 0.40 H new ATOM 0 HG21 THR A 32 6.697 -7.683 0.444 1.00 0.45 H new ATOM 0 HG22 THR A 32 6.119 -6.055 0.874 1.00 0.45 H new ATOM 0 HG23 THR A 32 5.372 -7.490 1.616 1.00 0.45 H new ATOM 512 N PHE A 33 2.789 -5.627 -2.340 1.00 0.27 N ATOM 513 CA PHE A 33 2.091 -5.738 -3.611 1.00 0.27 C ATOM 514 C PHE A 33 2.930 -5.071 -4.706 1.00 0.23 C ATOM 515 O PHE A 33 3.880 -4.347 -4.405 1.00 0.23 O ATOM 516 CB PHE A 33 0.682 -5.128 -3.520 1.00 0.31 C ATOM 517 CG PHE A 33 0.608 -3.611 -3.572 1.00 0.26 C ATOM 518 CD1 PHE A 33 1.046 -2.832 -2.486 1.00 0.25 C ATOM 519 CD2 PHE A 33 0.006 -2.981 -4.677 1.00 0.29 C ATOM 520 CE1 PHE A 33 0.823 -1.444 -2.480 1.00 0.29 C ATOM 521 CE2 PHE A 33 -0.233 -1.598 -4.664 1.00 0.31 C ATOM 522 CZ PHE A 33 0.162 -0.829 -3.557 1.00 0.32 C ATOM 0 H PHE A 33 3.497 -4.893 -2.337 1.00 0.27 H new ATOM 0 HA PHE A 33 1.962 -6.790 -3.864 1.00 0.27 H new ATOM 0 HB2 PHE A 33 0.081 -5.529 -4.336 1.00 0.31 H new ATOM 0 HB3 PHE A 33 0.222 -5.463 -2.590 1.00 0.31 H new ATOM 0 HD1 PHE A 33 1.554 -3.300 -1.656 1.00 0.25 H new ATOM 0 HD2 PHE A 33 -0.274 -3.566 -5.541 1.00 0.29 H new ATOM 0 HE1 PHE A 33 1.161 -0.848 -1.645 1.00 0.29 H new ATOM 0 HE2 PHE A 33 -0.720 -1.126 -5.504 1.00 0.31 H new ATOM 0 HZ PHE A 33 -0.042 0.231 -3.534 1.00 0.32 H new ATOM 532 N VAL A 34 2.577 -5.312 -5.972 1.00 0.27 N ATOM 533 CA VAL A 34 3.107 -4.567 -7.107 1.00 0.25 C ATOM 534 C VAL A 34 2.226 -3.334 -7.291 1.00 0.27 C ATOM 535 O VAL A 34 1.023 -3.479 -7.479 1.00 0.35 O ATOM 536 CB VAL A 34 3.065 -5.425 -8.382 1.00 0.32 C ATOM 537 CG1 VAL A 34 3.378 -4.568 -9.621 1.00 0.41 C ATOM 538 CG2 VAL A 34 4.067 -6.582 -8.294 1.00 0.36 C ATOM 0 H VAL A 34 1.909 -6.037 -6.235 1.00 0.27 H new ATOM 0 HA VAL A 34 4.144 -4.287 -6.924 1.00 0.25 H new ATOM 0 HB VAL A 34 2.059 -5.835 -8.475 1.00 0.32 H new ATOM 0 HG11 VAL A 34 3.344 -5.193 -10.514 1.00 0.41 H new ATOM 0 HG12 VAL A 34 2.640 -3.770 -9.708 1.00 0.41 H new ATOM 0 HG13 VAL A 34 4.372 -4.133 -9.521 1.00 0.41 H new ATOM 0 HG21 VAL A 34 4.019 -7.175 -9.207 1.00 0.36 H new ATOM 0 HG22 VAL A 34 5.074 -6.183 -8.173 1.00 0.36 H new ATOM 0 HG23 VAL A 34 3.821 -7.212 -7.439 1.00 0.36 H new ATOM 548 N TYR A 35 2.824 -2.147 -7.281 1.00 0.28 N ATOM 549 CA TYR A 35 2.184 -0.882 -7.585 1.00 0.28 C ATOM 550 C TYR A 35 2.738 -0.416 -8.929 1.00 0.28 C ATOM 551 O TYR A 35 3.848 -0.792 -9.295 1.00 0.35 O ATOM 552 CB TYR A 35 2.528 0.087 -6.450 1.00 0.29 C ATOM 553 CG TYR A 35 2.292 1.555 -6.735 1.00 0.24 C ATOM 554 CD1 TYR A 35 0.986 2.046 -6.919 1.00 0.26 C ATOM 555 CD2 TYR A 35 3.384 2.436 -6.794 1.00 0.30 C ATOM 556 CE1 TYR A 35 0.787 3.401 -7.252 1.00 0.30 C ATOM 557 CE2 TYR A 35 3.170 3.795 -7.060 1.00 0.34 C ATOM 558 CZ TYR A 35 1.890 4.258 -7.383 1.00 0.33 C ATOM 559 OH TYR A 35 1.740 5.538 -7.823 1.00 0.46 O ATOM 0 H TYR A 35 3.812 -2.041 -7.050 1.00 0.28 H new ATOM 0 HA TYR A 35 1.099 -0.951 -7.659 1.00 0.28 H new ATOM 0 HB2 TYR A 35 1.944 -0.191 -5.573 1.00 0.29 H new ATOM 0 HB3 TYR A 35 3.578 -0.048 -6.190 1.00 0.29 H new ATOM 0 HD1 TYR A 35 0.139 1.386 -6.805 1.00 0.26 H new ATOM 0 HD2 TYR A 35 4.386 2.067 -6.635 1.00 0.30 H new ATOM 0 HE1 TYR A 35 -0.213 3.779 -7.406 1.00 0.30 H new ATOM 0 HE2 TYR A 35 3.997 4.488 -7.015 1.00 0.34 H new ATOM 0 HH TYR A 35 2.621 5.928 -8.001 1.00 0.46 H new ATOM 569 N GLY A 36 1.971 0.370 -9.683 1.00 0.28 N ATOM 570 CA GLY A 36 2.340 0.761 -11.030 1.00 0.40 C ATOM 571 C GLY A 36 3.496 1.747 -10.992 1.00 0.42 C ATOM 572 O GLY A 36 4.613 1.420 -11.380 1.00 0.67 O ATOM 0 H GLY A 36 1.077 0.750 -9.371 1.00 0.28 H new ATOM 0 HA2 GLY A 36 2.622 -0.119 -11.608 1.00 0.40 H new ATOM 0 HA3 GLY A 36 1.484 1.212 -11.533 1.00 0.40 H new ATOM 576 N GLY A 37 3.231 2.964 -10.514 1.00 0.43 N ATOM 577 CA GLY A 37 4.256 3.990 -10.413 1.00 0.53 C ATOM 578 C GLY A 37 3.646 5.352 -10.121 1.00 0.83 C ATOM 579 O GLY A 37 4.020 5.995 -9.142 1.00 1.99 O ATOM 0 H GLY A 37 2.309 3.259 -10.191 1.00 0.43 H new ATOM 0 HA2 GLY A 37 4.960 3.727 -9.623 1.00 0.53 H new ATOM 0 HA3 GLY A 37 4.822 4.034 -11.343 1.00 0.53 H new ATOM 583 N CYS A 38 2.675 5.776 -10.930 1.00 0.59 N ATOM 584 CA CYS A 38 1.970 7.041 -10.755 1.00 0.57 C ATOM 585 C CYS A 38 0.503 6.827 -10.392 1.00 0.51 C ATOM 586 O CYS A 38 -0.053 5.748 -10.586 1.00 0.67 O ATOM 587 CB CYS A 38 2.173 7.996 -11.943 1.00 1.01 C ATOM 588 SG CYS A 38 2.335 7.386 -13.639 1.00 1.77 S ATOM 0 H CYS A 38 2.353 5.241 -11.736 1.00 0.59 H new ATOM 0 HA CYS A 38 2.421 7.545 -9.901 1.00 0.57 H new ATOM 0 HB2 CYS A 38 1.333 8.691 -11.936 1.00 1.01 H new ATOM 0 HB3 CYS A 38 3.070 8.578 -11.730 1.00 1.01 H new ATOM 593 N ARG A 39 -0.100 7.882 -9.830 1.00 0.56 N ATOM 594 CA ARG A 39 -1.419 7.887 -9.211 1.00 0.63 C ATOM 595 C ARG A 39 -1.464 6.966 -7.985 1.00 0.58 C ATOM 596 O ARG A 39 -2.377 6.148 -7.842 1.00 0.67 O ATOM 597 CB ARG A 39 -2.556 7.624 -10.222 1.00 0.70 C ATOM 598 CG ARG A 39 -2.841 8.812 -11.153 1.00 0.97 C ATOM 599 CD ARG A 39 -1.894 8.910 -12.361 1.00 2.16 C ATOM 600 NE ARG A 39 -2.482 8.388 -13.607 1.00 3.35 N ATOM 601 CZ ARG A 39 -3.410 9.025 -14.343 1.00 3.38 C ATOM 602 NH1 ARG A 39 -3.984 10.136 -13.868 1.00 2.90 N ATOM 603 NH2 ARG A 39 -3.759 8.546 -15.543 1.00 4.83 N ATOM 0 H ARG A 39 0.347 8.798 -9.796 1.00 0.56 H new ATOM 0 HA ARG A 39 -1.601 8.897 -8.845 1.00 0.63 H new ATOM 0 HB2 ARG A 39 -2.299 6.754 -10.826 1.00 0.70 H new ATOM 0 HB3 ARG A 39 -3.466 7.375 -9.676 1.00 0.70 H new ATOM 0 HG2 ARG A 39 -3.866 8.737 -11.515 1.00 0.97 H new ATOM 0 HG3 ARG A 39 -2.773 9.735 -10.577 1.00 0.97 H new ATOM 0 HD2 ARG A 39 -1.612 9.952 -12.509 1.00 2.16 H new ATOM 0 HD3 ARG A 39 -0.978 8.361 -12.142 1.00 2.16 H new ATOM 0 HE ARG A 39 -2.162 7.477 -13.935 1.00 3.35 H new ATOM 0 HH11 ARG A 39 -3.717 10.496 -12.952 1.00 2.90 H new ATOM 0 HH12 ARG A 39 -4.688 10.623 -14.422 1.00 2.90 H new ATOM 0 HH21 ARG A 39 -3.321 7.697 -15.900 1.00 4.83 H new ATOM 0 HH22 ARG A 39 -4.463 9.030 -16.100 1.00 4.83 H new ATOM 617 N ALA A 40 -0.517 7.170 -7.065 1.00 0.47 N ATOM 618 CA ALA A 40 -0.457 6.486 -5.779 1.00 0.41 C ATOM 619 C ALA A 40 -1.705 6.780 -4.939 1.00 0.50 C ATOM 620 O ALA A 40 -2.472 7.695 -5.241 1.00 0.98 O ATOM 621 CB ALA A 40 0.818 6.879 -5.028 1.00 0.46 C ATOM 0 H ALA A 40 0.246 7.833 -7.201 1.00 0.47 H new ATOM 0 HA ALA A 40 -0.431 5.412 -5.962 1.00 0.41 H new ATOM 0 HB1 ALA A 40 0.850 6.361 -4.069 1.00 0.46 H new ATOM 0 HB2 ALA A 40 1.690 6.600 -5.620 1.00 0.46 H new ATOM 0 HB3 ALA A 40 0.823 7.956 -4.859 1.00 0.46 H new ATOM 627 N LYS A 41 -1.906 5.984 -3.888 1.00 0.43 N ATOM 628 CA LYS A 41 -2.897 6.206 -2.846 1.00 0.44 C ATOM 629 C LYS A 41 -2.195 6.291 -1.494 1.00 0.41 C ATOM 630 O LYS A 41 -0.968 6.251 -1.425 1.00 0.45 O ATOM 631 CB LYS A 41 -3.969 5.102 -2.885 1.00 0.49 C ATOM 632 CG LYS A 41 -5.184 5.550 -3.683 1.00 1.11 C ATOM 633 CD LYS A 41 -4.902 5.296 -5.152 1.00 1.13 C ATOM 634 CE LYS A 41 -5.443 6.439 -6.007 1.00 1.91 C ATOM 635 NZ LYS A 41 -5.025 6.287 -7.411 1.00 3.06 N ATOM 0 H LYS A 41 -1.360 5.136 -3.738 1.00 0.43 H new ATOM 0 HA LYS A 41 -3.413 7.151 -3.014 1.00 0.44 H new ATOM 0 HB2 LYS A 41 -3.550 4.199 -3.329 1.00 0.49 H new ATOM 0 HB3 LYS A 41 -4.271 4.847 -1.869 1.00 0.49 H new ATOM 0 HG2 LYS A 41 -6.071 5.002 -3.365 1.00 1.11 H new ATOM 0 HG3 LYS A 41 -5.384 6.608 -3.511 1.00 1.11 H new ATOM 0 HD2 LYS A 41 -3.828 5.193 -5.310 1.00 1.13 H new ATOM 0 HD3 LYS A 41 -5.361 4.356 -5.459 1.00 1.13 H new ATOM 0 HE2 LYS A 41 -6.531 6.460 -5.947 1.00 1.91 H new ATOM 0 HE3 LYS A 41 -5.084 7.392 -5.617 1.00 1.91 H new ATOM 0 HZ1 LYS A 41 -5.609 6.900 -8.015 1.00 3.06 H new ATOM 0 HZ2 LYS A 41 -4.025 6.557 -7.507 1.00 3.06 H new ATOM 0 HZ3 LYS A 41 -5.145 5.296 -7.704 1.00 3.06 H new ATOM 649 N ARG A 42 -2.980 6.458 -0.431 1.00 0.41 N ATOM 650 CA ARG A 42 -2.455 6.709 0.901 1.00 0.42 C ATOM 651 C ARG A 42 -1.960 5.403 1.526 1.00 0.45 C ATOM 652 O ARG A 42 -0.915 5.376 2.174 1.00 0.53 O ATOM 653 CB ARG A 42 -3.506 7.436 1.749 1.00 0.44 C ATOM 654 CG ARG A 42 -3.664 8.892 1.288 1.00 0.61 C ATOM 655 CD ARG A 42 -4.601 9.693 2.201 1.00 0.96 C ATOM 656 NE ARG A 42 -6.013 9.335 1.989 1.00 2.03 N ATOM 657 CZ ARG A 42 -7.050 10.010 2.511 1.00 2.86 C ATOM 658 NH1 ARG A 42 -6.829 10.986 3.400 1.00 2.92 N ATOM 659 NH2 ARG A 42 -8.302 9.711 2.145 1.00 4.35 N ATOM 0 H ARG A 42 -3.998 6.422 -0.474 1.00 0.41 H new ATOM 0 HA ARG A 42 -1.590 7.370 0.847 1.00 0.42 H new ATOM 0 HB2 ARG A 42 -4.463 6.919 1.672 1.00 0.44 H new ATOM 0 HB3 ARG A 42 -3.214 7.412 2.799 1.00 0.44 H new ATOM 0 HG2 ARG A 42 -2.685 9.372 1.265 1.00 0.61 H new ATOM 0 HG3 ARG A 42 -4.051 8.908 0.269 1.00 0.61 H new ATOM 0 HD2 ARG A 42 -4.334 9.514 3.242 1.00 0.96 H new ATOM 0 HD3 ARG A 42 -4.465 10.758 2.016 1.00 0.96 H new ATOM 0 HE ARG A 42 -6.217 8.522 1.408 1.00 2.03 H new ATOM 0 HH11 ARG A 42 -5.875 11.215 3.679 1.00 2.92 H new ATOM 0 HH12 ARG A 42 -7.615 11.501 3.798 1.00 2.92 H new ATOM 0 HH21 ARG A 42 -8.471 8.968 1.467 1.00 4.35 H new ATOM 0 HH22 ARG A 42 -9.087 10.226 2.544 1.00 4.35 H new ATOM 673 N ASN A 43 -2.670 4.300 1.292 1.00 0.46 N ATOM 674 CA ASN A 43 -2.274 2.973 1.743 1.00 0.54 C ATOM 675 C ASN A 43 -1.155 2.406 0.856 1.00 0.52 C ATOM 676 O ASN A 43 -1.303 1.332 0.278 1.00 0.67 O ATOM 677 CB ASN A 43 -3.529 2.095 1.700 1.00 0.65 C ATOM 678 CG ASN A 43 -3.404 0.788 2.462 1.00 0.91 C ATOM 679 OD1 ASN A 43 -2.474 0.600 3.240 1.00 1.80 O ATOM 680 ND2 ASN A 43 -4.355 -0.118 2.267 1.00 0.51 N ATOM 0 H ASN A 43 -3.550 4.307 0.776 1.00 0.46 H new ATOM 0 HA ASN A 43 -1.873 3.007 2.756 1.00 0.54 H new ATOM 0 HB2 ASN A 43 -4.368 2.660 2.107 1.00 0.65 H new ATOM 0 HB3 ASN A 43 -3.768 1.874 0.660 1.00 0.65 H new ATOM 0 HD21 ASN A 43 -4.327 -1.004 2.772 1.00 0.51 H new ATOM 0 HD22 ASN A 43 -5.114 0.072 1.612 1.00 0.51 H new ATOM 687 N ASN A 44 -0.047 3.143 0.715 1.00 0.38 N ATOM 688 CA ASN A 44 1.079 2.811 -0.157 1.00 0.34 C ATOM 689 C ASN A 44 2.376 3.166 0.573 1.00 0.35 C ATOM 690 O ASN A 44 2.771 4.331 0.592 1.00 0.53 O ATOM 691 CB ASN A 44 0.959 3.571 -1.489 1.00 0.39 C ATOM 692 CG ASN A 44 2.068 3.209 -2.483 1.00 1.31 C ATOM 693 OD1 ASN A 44 3.174 2.837 -2.110 1.00 2.90 O ATOM 694 ND2 ASN A 44 1.799 3.309 -3.783 1.00 0.90 N ATOM 0 H ASN A 44 0.092 4.016 1.223 1.00 0.38 H new ATOM 0 HA ASN A 44 1.079 1.746 -0.389 1.00 0.34 H new ATOM 0 HB2 ASN A 44 -0.010 3.355 -1.939 1.00 0.39 H new ATOM 0 HB3 ASN A 44 0.988 4.643 -1.294 1.00 0.39 H new ATOM 0 HD21 ASN A 44 2.515 3.076 -4.471 1.00 0.90 H new ATOM 0 HD22 ASN A 44 0.877 3.619 -4.091 1.00 0.90 H new ATOM 701 N PHE A 45 3.020 2.164 1.179 1.00 0.24 N ATOM 702 CA PHE A 45 4.221 2.323 1.990 1.00 0.25 C ATOM 703 C PHE A 45 5.407 1.622 1.338 1.00 0.29 C ATOM 704 O PHE A 45 5.250 0.885 0.363 1.00 0.39 O ATOM 705 CB PHE A 45 3.956 1.763 3.389 1.00 0.26 C ATOM 706 CG PHE A 45 2.657 2.265 3.980 1.00 0.27 C ATOM 707 CD1 PHE A 45 2.558 3.601 4.401 1.00 0.28 C ATOM 708 CD2 PHE A 45 1.518 1.437 4.000 1.00 0.32 C ATOM 709 CE1 PHE A 45 1.328 4.098 4.858 1.00 0.31 C ATOM 710 CE2 PHE A 45 0.316 1.910 4.551 1.00 0.34 C ATOM 711 CZ PHE A 45 0.222 3.241 4.987 1.00 0.31 C ATOM 0 H PHE A 45 2.708 1.195 1.114 1.00 0.24 H new ATOM 0 HA PHE A 45 4.469 3.382 2.069 1.00 0.25 H new ATOM 0 HB2 PHE A 45 3.933 0.674 3.342 1.00 0.26 H new ATOM 0 HB3 PHE A 45 4.780 2.036 4.048 1.00 0.26 H new ATOM 0 HD1 PHE A 45 3.426 4.244 4.373 1.00 0.28 H new ATOM 0 HD2 PHE A 45 1.569 0.438 3.592 1.00 0.32 H new ATOM 0 HE1 PHE A 45 1.231 5.143 5.112 1.00 0.31 H new ATOM 0 HE2 PHE A 45 -0.535 1.251 4.639 1.00 0.34 H new ATOM 0 HZ PHE A 45 -0.698 3.605 5.420 1.00 0.31 H new ATOM 721 N LYS A 46 6.598 1.864 1.895 1.00 0.31 N ATOM 722 CA LYS A 46 7.873 1.371 1.388 1.00 0.35 C ATOM 723 C LYS A 46 8.406 0.209 2.224 1.00 0.34 C ATOM 724 O LYS A 46 9.370 -0.441 1.829 1.00 0.46 O ATOM 725 CB LYS A 46 8.893 2.516 1.381 1.00 0.44 C ATOM 726 CG LYS A 46 8.231 3.829 0.947 1.00 1.44 C ATOM 727 CD LYS A 46 9.219 4.851 0.369 1.00 1.73 C ATOM 728 CE LYS A 46 9.716 4.460 -1.033 1.00 2.57 C ATOM 729 NZ LYS A 46 10.503 5.549 -1.652 1.00 3.39 N ATOM 0 H LYS A 46 6.699 2.428 2.739 1.00 0.31 H new ATOM 0 HA LYS A 46 7.714 1.002 0.375 1.00 0.35 H new ATOM 0 HB2 LYS A 46 9.324 2.632 2.375 1.00 0.44 H new ATOM 0 HB3 LYS A 46 9.713 2.275 0.704 1.00 0.44 H new ATOM 0 HG2 LYS A 46 7.467 3.612 0.201 1.00 1.44 H new ATOM 0 HG3 LYS A 46 7.723 4.271 1.804 1.00 1.44 H new ATOM 0 HD2 LYS A 46 8.740 5.829 0.322 1.00 1.73 H new ATOM 0 HD3 LYS A 46 10.072 4.947 1.040 1.00 1.73 H new ATOM 0 HE2 LYS A 46 10.328 3.560 -0.966 1.00 2.57 H new ATOM 0 HE3 LYS A 46 8.864 4.219 -1.668 1.00 2.57 H new ATOM 0 HZ1 LYS A 46 10.823 5.253 -2.596 1.00 3.39 H new ATOM 0 HZ2 LYS A 46 9.911 6.400 -1.738 1.00 3.39 H new ATOM 0 HZ3 LYS A 46 11.329 5.761 -1.057 1.00 3.39 H new ATOM 743 N SER A 47 7.803 -0.028 3.387 1.00 0.35 N ATOM 744 CA SER A 47 8.203 -1.079 4.310 1.00 0.33 C ATOM 745 C SER A 47 7.075 -1.325 5.311 1.00 0.30 C ATOM 746 O SER A 47 6.201 -0.470 5.489 1.00 0.32 O ATOM 747 CB SER A 47 9.504 -0.683 5.027 1.00 0.39 C ATOM 748 OG SER A 47 9.273 0.467 5.827 1.00 0.46 O ATOM 0 H SER A 47 7.007 0.518 3.717 1.00 0.35 H new ATOM 0 HA SER A 47 8.391 -2.002 3.761 1.00 0.33 H new ATOM 0 HB2 SER A 47 9.854 -1.507 5.649 1.00 0.39 H new ATOM 0 HB3 SER A 47 10.287 -0.480 4.296 1.00 0.39 H new ATOM 0 HG SER A 47 10.127 0.905 6.025 1.00 0.46 H new ATOM 754 N ALA A 48 7.102 -2.486 5.977 1.00 0.31 N ATOM 755 CA ALA A 48 6.150 -2.782 7.038 1.00 0.31 C ATOM 756 C ALA A 48 6.355 -1.844 8.230 1.00 0.31 C ATOM 757 O ALA A 48 5.381 -1.446 8.857 1.00 0.33 O ATOM 758 CB ALA A 48 6.213 -4.253 7.466 1.00 0.34 C ATOM 0 H ALA A 48 7.775 -3.231 5.795 1.00 0.31 H new ATOM 0 HA ALA A 48 5.150 -2.609 6.641 1.00 0.31 H new ATOM 0 HB1 ALA A 48 5.487 -4.433 8.259 1.00 0.34 H new ATOM 0 HB2 ALA A 48 5.983 -4.890 6.612 1.00 0.34 H new ATOM 0 HB3 ALA A 48 7.214 -4.483 7.831 1.00 0.34 H new ATOM 764 N GLU A 49 7.605 -1.487 8.545 1.00 0.35 N ATOM 765 CA GLU A 49 7.902 -0.574 9.642 1.00 0.42 C ATOM 766 C GLU A 49 7.251 0.795 9.404 1.00 0.37 C ATOM 767 O GLU A 49 6.623 1.344 10.308 1.00 0.45 O ATOM 768 CB GLU A 49 9.417 -0.478 9.893 1.00 0.68 C ATOM 769 CG GLU A 49 10.228 -0.055 8.658 1.00 1.91 C ATOM 770 CD GLU A 49 11.716 0.108 8.931 1.00 2.40 C ATOM 771 OE1 GLU A 49 12.110 -0.064 10.104 1.00 2.16 O ATOM 772 OE2 GLU A 49 12.418 0.421 7.948 1.00 3.87 O ATOM 0 H GLU A 49 8.430 -1.823 8.048 1.00 0.35 H new ATOM 0 HA GLU A 49 7.464 -0.977 10.555 1.00 0.42 H new ATOM 0 HB2 GLU A 49 9.598 0.237 10.696 1.00 0.68 H new ATOM 0 HB3 GLU A 49 9.780 -1.446 10.240 1.00 0.68 H new ATOM 0 HG2 GLU A 49 10.091 -0.798 7.872 1.00 1.91 H new ATOM 0 HG3 GLU A 49 9.832 0.887 8.279 1.00 1.91 H new ATOM 779 N ASP A 50 7.387 1.351 8.196 1.00 0.34 N ATOM 780 CA ASP A 50 6.844 2.671 7.896 1.00 0.38 C ATOM 781 C ASP A 50 5.313 2.619 7.880 1.00 0.31 C ATOM 782 O ASP A 50 4.633 3.455 8.478 1.00 0.35 O ATOM 783 CB ASP A 50 7.413 3.167 6.566 1.00 0.52 C ATOM 784 CG ASP A 50 7.034 4.620 6.335 1.00 1.30 C ATOM 785 OD1 ASP A 50 7.567 5.466 7.084 1.00 2.14 O ATOM 786 OD2 ASP A 50 6.224 4.848 5.410 1.00 2.69 O ATOM 0 H ASP A 50 7.868 0.905 7.415 1.00 0.34 H new ATOM 0 HA ASP A 50 7.137 3.378 8.672 1.00 0.38 H new ATOM 0 HB2 ASP A 50 8.498 3.064 6.567 1.00 0.52 H new ATOM 0 HB3 ASP A 50 7.035 2.552 5.750 1.00 0.52 H new ATOM 791 N CYS A 51 4.780 1.574 7.239 1.00 0.27 N ATOM 792 CA CYS A 51 3.359 1.253 7.262 1.00 0.25 C ATOM 793 C CYS A 51 2.817 1.210 8.695 1.00 0.29 C ATOM 794 O CYS A 51 1.848 1.898 9.014 1.00 0.34 O ATOM 795 CB CYS A 51 3.137 -0.067 6.523 1.00 0.25 C ATOM 796 SG CYS A 51 1.474 -0.759 6.649 1.00 0.35 S ATOM 0 H CYS A 51 5.335 0.922 6.684 1.00 0.27 H new ATOM 0 HA CYS A 51 2.801 2.038 6.752 1.00 0.25 H new ATOM 0 HB2 CYS A 51 3.370 0.083 5.469 1.00 0.25 H new ATOM 0 HB3 CYS A 51 3.847 -0.801 6.905 1.00 0.25 H new ATOM 801 N MET A 52 3.458 0.438 9.578 1.00 0.34 N ATOM 802 CA MET A 52 3.120 0.389 10.996 1.00 0.48 C ATOM 803 C MET A 52 3.238 1.774 11.644 1.00 0.51 C ATOM 804 O MET A 52 2.317 2.201 12.327 1.00 0.58 O ATOM 805 CB MET A 52 3.973 -0.651 11.745 1.00 0.60 C ATOM 806 CG MET A 52 3.331 -2.047 11.759 1.00 0.86 C ATOM 807 SD MET A 52 2.054 -2.281 13.030 1.00 1.92 S ATOM 808 CE MET A 52 1.588 -4.008 12.782 1.00 1.78 C ATOM 0 H MET A 52 4.232 -0.174 9.322 1.00 0.34 H new ATOM 0 HA MET A 52 2.079 0.074 11.072 1.00 0.48 H new ATOM 0 HB2 MET A 52 4.956 -0.713 11.278 1.00 0.60 H new ATOM 0 HB3 MET A 52 4.128 -0.317 12.771 1.00 0.60 H new ATOM 0 HG2 MET A 52 2.891 -2.240 10.781 1.00 0.86 H new ATOM 0 HG3 MET A 52 4.114 -2.791 11.908 1.00 0.86 H new ATOM 0 HE1 MET A 52 0.812 -4.282 13.497 1.00 1.78 H new ATOM 0 HE2 MET A 52 1.210 -4.141 11.768 1.00 1.78 H new ATOM 0 HE3 MET A 52 2.460 -4.645 12.931 1.00 1.78 H new ATOM 818 N ARG A 53 4.332 2.513 11.460 1.00 0.51 N ATOM 819 CA ARG A 53 4.398 3.843 12.062 1.00 0.55 C ATOM 820 C ARG A 53 3.236 4.734 11.597 1.00 0.51 C ATOM 821 O ARG A 53 2.700 5.500 12.396 1.00 0.60 O ATOM 822 CB ARG A 53 5.766 4.510 11.868 1.00 0.68 C ATOM 823 CG ARG A 53 6.828 3.904 12.804 1.00 1.17 C ATOM 824 CD ARG A 53 7.966 4.897 13.104 1.00 1.68 C ATOM 825 NE ARG A 53 9.279 4.397 12.666 1.00 1.90 N ATOM 826 CZ ARG A 53 10.433 5.067 12.829 1.00 2.59 C ATOM 827 NH1 ARG A 53 10.421 6.280 13.394 1.00 3.14 N ATOM 828 NH2 ARG A 53 11.590 4.523 12.436 1.00 3.31 N ATOM 0 H ARG A 53 5.152 2.230 10.923 1.00 0.51 H new ATOM 0 HA ARG A 53 4.283 3.709 13.138 1.00 0.55 H new ATOM 0 HB2 ARG A 53 6.084 4.395 10.832 1.00 0.68 H new ATOM 0 HB3 ARG A 53 5.680 5.580 12.058 1.00 0.68 H new ATOM 0 HG2 ARG A 53 6.357 3.600 13.738 1.00 1.17 H new ATOM 0 HG3 ARG A 53 7.242 3.005 12.348 1.00 1.17 H new ATOM 0 HD2 ARG A 53 7.757 5.845 12.608 1.00 1.68 H new ATOM 0 HD3 ARG A 53 7.996 5.098 14.175 1.00 1.68 H new ATOM 0 HE ARG A 53 9.316 3.485 12.210 1.00 1.90 H new ATOM 0 HH11 ARG A 53 9.539 6.692 13.699 1.00 3.14 H new ATOM 0 HH12 ARG A 53 11.294 6.793 13.520 1.00 3.14 H new ATOM 0 HH21 ARG A 53 11.599 3.596 12.011 1.00 3.31 H new ATOM 0 HH22 ARG A 53 12.463 5.035 12.562 1.00 3.31 H new ATOM 842 N THR A 54 2.816 4.621 10.334 1.00 0.41 N ATOM 843 CA THR A 54 1.665 5.365 9.831 1.00 0.39 C ATOM 844 C THR A 54 0.322 4.863 10.400 1.00 0.41 C ATOM 845 O THR A 54 -0.511 5.678 10.795 1.00 0.51 O ATOM 846 CB THR A 54 1.695 5.394 8.294 1.00 0.45 C ATOM 847 OG1 THR A 54 2.803 6.165 7.870 1.00 0.54 O ATOM 848 CG2 THR A 54 0.418 6.024 7.719 1.00 0.44 C ATOM 0 H THR A 54 3.260 4.018 9.641 1.00 0.41 H new ATOM 0 HA THR A 54 1.744 6.391 10.191 1.00 0.39 H new ATOM 0 HB THR A 54 1.770 4.367 7.937 1.00 0.45 H new ATOM 0 HG1 THR A 54 2.831 6.187 6.891 1.00 0.54 H new ATOM 0 HG21 THR A 54 0.473 6.028 6.630 1.00 0.44 H new ATOM 0 HG22 THR A 54 -0.449 5.444 8.036 1.00 0.44 H new ATOM 0 HG23 THR A 54 0.322 7.047 8.082 1.00 0.44 H new ATOM 856 N CYS A 55 0.055 3.551 10.388 1.00 0.42 N ATOM 857 CA CYS A 55 -1.295 2.997 10.592 1.00 0.49 C ATOM 858 C CYS A 55 -1.343 1.877 11.651 1.00 0.92 C ATOM 859 O CYS A 55 -2.357 1.205 11.842 1.00 1.89 O ATOM 860 CB CYS A 55 -1.822 2.545 9.222 1.00 0.88 C ATOM 861 SG CYS A 55 -3.444 1.749 9.216 1.00 1.39 S ATOM 0 H CYS A 55 0.770 2.839 10.236 1.00 0.42 H new ATOM 0 HA CYS A 55 -1.944 3.769 11.004 1.00 0.49 H new ATOM 0 HB2 CYS A 55 -1.865 3.415 8.567 1.00 0.88 H new ATOM 0 HB3 CYS A 55 -1.099 1.854 8.788 1.00 0.88 H new