USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 380 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 42 CYS SG : rot 22:sc= -61.1! USER MOD Set 1.2: A 73 CYS SG : rot -148:sc= -50.3! USER MOD Set 2.1: A 29 CYS SG : rot -120:sc= -39.5! USER MOD Set 2.2: A 31 CYS SG : rot 79:sc= -40! USER MOD Set 2.3: A 33 ASN : amide:sc= -4.68! K(o=-1.5e+02!,f=-1.5e+02) USER MOD Set 2.4: A 36 TYR OH : rot 180:sc= -1.28 USER MOD Set 2.5: A 39 MET CE :methyl -141:sc= -10.6! (180deg=-10.9!) USER MOD Set 2.6: A 53 HIS : no HE2:sc= -16.6! C(o=-1.5e+02!,f=-1.5e+02!) USER MOD Set 2.7: A 56 CYS SG : rot -104:sc= -40.7! USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= -0.684 USER MOD Single : A 44 ASN : amide:sc= -15.4! C(o=-15!,f=-13!) USER MOD Single : A 54 TYR OH : rot 55:sc= -0.503! USER MOD Single : A 60 LYS NZ :NH3+ -116:sc= -1.29 (180deg=-3.53!) USER MOD Single : A 61 GLN : amide:sc= 0 X(o=0,f=-0.016) USER MOD Single : A 64 LYS NZ :NH3+ -162:sc= -0.0706 (180deg=-0.528) USER MOD Single : A 66 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 TYR OH : rot 180:sc= 0 USER MOD Single : A 70 SER OG : rot -1:sc= 1.17 USER MOD Single : A 71 LYS NZ :NH3+ 161:sc= -0.0184 (180deg=-0.251) USER MOD Single : A 74 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 78 ASN : amide:sc= -0.203 X(o=-0.2,f=-0.62!) USER MOD ----------------------------------------------------------------- ATOM 48 N VAL A 27 -8.362 8.425 -5.625 1.00 12.50 N ATOM 49 CA VAL A 27 -7.566 7.498 -6.447 1.00 12.50 C ATOM 50 C VAL A 27 -6.180 7.372 -5.789 1.00 12.50 C ATOM 51 O VAL A 27 -5.668 8.365 -5.270 1.00 12.50 O ATOM 52 CB VAL A 27 -7.421 8.015 -7.887 1.00 16.66 C ATOM 53 CG1 VAL A 27 -6.469 7.109 -8.676 1.00 16.66 C ATOM 54 CG2 VAL A 27 -8.790 8.002 -8.568 1.00 16.66 C ATOM 0 HA VAL A 27 -8.063 6.530 -6.500 1.00 12.50 H new ATOM 0 HB VAL A 27 -7.022 9.029 -7.862 1.00 16.66 H new ATOM 0 HG11 VAL A 27 -6.372 7.483 -9.695 1.00 16.66 H new ATOM 0 HG12 VAL A 27 -5.490 7.105 -8.197 1.00 16.66 H new ATOM 0 HG13 VAL A 27 -6.867 6.094 -8.698 1.00 16.66 H new ATOM 0 HG21 VAL A 27 -8.692 8.368 -9.590 1.00 16.66 H new ATOM 0 HG22 VAL A 27 -9.179 6.984 -8.583 1.00 16.66 H new ATOM 0 HG23 VAL A 27 -9.477 8.645 -8.017 1.00 16.66 H new ATOM 64 N TYR A 28 -5.580 6.169 -5.761 1.00 12.50 N ATOM 65 CA TYR A 28 -4.274 6.029 -5.093 1.00 12.50 C ATOM 66 C TYR A 28 -3.290 5.104 -5.820 1.00 12.50 C ATOM 67 O TYR A 28 -2.313 5.576 -6.409 1.00 12.50 O ATOM 68 CB TYR A 28 -4.477 5.499 -3.671 1.00 12.50 C ATOM 69 CG TYR A 28 -4.868 6.623 -2.739 1.00 12.50 C ATOM 70 CD1 TYR A 28 -4.174 7.839 -2.766 1.00 12.50 C ATOM 71 CD2 TYR A 28 -5.928 6.444 -1.846 1.00 12.50 C ATOM 72 CE1 TYR A 28 -4.542 8.874 -1.900 1.00 12.50 C ATOM 73 CE2 TYR A 28 -6.299 7.476 -0.980 1.00 12.50 C ATOM 74 CZ TYR A 28 -5.606 8.692 -1.007 1.00 12.50 C ATOM 75 OH TYR A 28 -5.969 9.711 -0.154 1.00 12.50 O ATOM 0 H TYR A 28 -5.957 5.315 -6.173 1.00 12.50 H new ATOM 0 HA TYR A 28 -3.834 7.026 -5.095 1.00 12.50 H new ATOM 0 HB2 TYR A 28 -5.251 4.731 -3.670 1.00 12.50 H new ATOM 0 HB3 TYR A 28 -3.560 5.028 -3.318 1.00 12.50 H new ATOM 0 HD1 TYR A 28 -3.354 7.978 -3.456 1.00 12.50 H new ATOM 0 HD2 TYR A 28 -6.462 5.505 -1.825 1.00 12.50 H new ATOM 0 HE1 TYR A 28 -4.007 9.812 -1.920 1.00 12.50 H new ATOM 0 HE2 TYR A 28 -7.119 7.336 -0.291 1.00 12.50 H new ATOM 0 HH TYR A 28 -6.725 9.422 0.398 1.00 12.50 H new ATOM 85 N CYS A 29 -3.524 3.787 -5.731 1.00 12.50 N ATOM 86 CA CYS A 29 -2.629 2.788 -6.338 1.00 12.50 C ATOM 87 C CYS A 29 -2.560 2.910 -7.866 1.00 12.50 C ATOM 88 O CYS A 29 -2.214 1.946 -8.550 1.00 12.50 O ATOM 89 CB CYS A 29 -3.098 1.369 -5.959 1.00 12.50 C ATOM 90 SG CYS A 29 -4.131 0.654 -7.302 1.00 12.50 S ATOM 0 H CYS A 29 -4.326 3.387 -5.244 1.00 12.50 H new ATOM 0 HA CYS A 29 -1.628 2.975 -5.948 1.00 12.50 H new ATOM 0 HB2 CYS A 29 -2.234 0.730 -5.777 1.00 12.50 H new ATOM 0 HB3 CYS A 29 -3.669 1.404 -5.031 1.00 12.50 H new ATOM 0 HG CYS A 29 -5.315 0.380 -6.840 1.00 12.50 H new ATOM 95 N PHE A 30 -2.886 4.090 -8.392 1.00 12.50 N ATOM 96 CA PHE A 30 -2.856 4.314 -9.836 1.00 12.50 C ATOM 97 C PHE A 30 -3.815 3.353 -10.529 1.00 12.50 C ATOM 98 O PHE A 30 -3.918 3.343 -11.757 1.00 12.50 O ATOM 99 CB PHE A 30 -1.428 4.134 -10.387 1.00 16.66 C ATOM 100 CG PHE A 30 -0.940 5.421 -11.031 1.00 16.66 C ATOM 101 CD1 PHE A 30 -0.777 6.582 -10.256 1.00 16.66 C ATOM 102 CD2 PHE A 30 -0.629 5.449 -12.399 1.00 16.66 C ATOM 103 CE1 PHE A 30 -0.309 7.765 -10.851 1.00 50.00 C ATOM 104 CE2 PHE A 30 -0.165 6.631 -12.989 1.00 50.00 C ATOM 105 CZ PHE A 30 0.000 7.787 -12.217 1.00 50.00 C ATOM 0 H PHE A 30 -3.172 4.901 -7.843 1.00 12.50 H new ATOM 0 HA PHE A 30 -3.171 5.338 -10.036 1.00 12.50 H new ATOM 0 HB2 PHE A 30 -0.754 3.846 -9.580 1.00 16.66 H new ATOM 0 HB3 PHE A 30 -1.413 3.326 -11.118 1.00 16.66 H new ATOM 0 HD1 PHE A 30 -1.012 6.564 -9.202 1.00 16.66 H new ATOM 0 HD2 PHE A 30 -0.748 4.558 -12.997 1.00 16.66 H new ATOM 0 HE1 PHE A 30 -0.187 8.658 -10.255 1.00 50.00 H new ATOM 0 HE2 PHE A 30 0.066 6.651 -14.044 1.00 50.00 H new ATOM 0 HZ PHE A 30 0.365 8.695 -12.674 1.00 50.00 H new ATOM 115 N CYS A 31 -4.535 2.559 -9.731 1.00 12.50 N ATOM 116 CA CYS A 31 -5.500 1.622 -10.283 1.00 12.50 C ATOM 117 C CYS A 31 -6.675 2.402 -10.862 1.00 12.50 C ATOM 118 O CYS A 31 -7.653 1.818 -11.328 1.00 12.50 O ATOM 119 CB CYS A 31 -5.993 0.638 -9.208 1.00 12.50 C ATOM 120 SG CYS A 31 -4.741 0.460 -7.880 1.00 12.50 S ATOM 0 H CYS A 31 -4.465 2.550 -8.713 1.00 12.50 H new ATOM 0 HA CYS A 31 -5.019 1.041 -11.069 1.00 12.50 H new ATOM 0 HB2 CYS A 31 -6.933 0.993 -8.785 1.00 12.50 H new ATOM 0 HB3 CYS A 31 -6.193 -0.333 -9.660 1.00 12.50 H new ATOM 0 HG CYS A 31 -4.808 1.483 -7.081 1.00 12.50 H new ATOM 125 N ARG A 32 -6.540 3.739 -10.836 1.00 12.50 N ATOM 126 CA ARG A 32 -7.559 4.648 -11.370 1.00 12.50 C ATOM 127 C ARG A 32 -8.735 4.810 -10.391 1.00 12.50 C ATOM 128 O ARG A 32 -9.538 5.745 -10.501 1.00 12.50 O ATOM 129 CB ARG A 32 -7.987 4.160 -12.759 1.00 12.50 C ATOM 130 CG ARG A 32 -6.724 4.091 -13.638 1.00 12.50 C ATOM 131 CD ARG A 32 -7.091 3.982 -15.115 1.00 50.00 C ATOM 132 NE ARG A 32 -5.879 3.794 -15.906 1.00 50.00 N ATOM 133 CZ ARG A 32 -5.928 3.578 -17.217 1.00 50.00 C ATOM 134 NH1 ARG A 32 -7.073 3.552 -17.835 1.00 50.00 N ATOM 135 NH2 ARG A 32 -4.824 3.394 -17.885 1.00 50.00 N ATOM 0 H ARG A 32 -5.726 4.214 -10.446 1.00 12.50 H new ATOM 0 HA ARG A 32 -7.141 5.648 -11.483 1.00 12.50 H new ATOM 0 HB2 ARG A 32 -8.461 3.181 -12.692 1.00 12.50 H new ATOM 0 HB3 ARG A 32 -8.720 4.839 -13.194 1.00 12.50 H new ATOM 0 HG2 ARG A 32 -6.115 4.980 -13.476 1.00 12.50 H new ATOM 0 HG3 ARG A 32 -6.119 3.232 -13.345 1.00 12.50 H new ATOM 0 HD2 ARG A 32 -7.773 3.146 -15.270 1.00 50.00 H new ATOM 0 HD3 ARG A 32 -7.613 4.883 -15.438 1.00 50.00 H new ATOM 0 HE ARG A 32 -4.972 3.829 -15.441 1.00 50.00 H new ATOM 0 HH11 ARG A 32 -7.937 3.698 -17.314 1.00 50.00 H new ATOM 0 HH12 ARG A 32 -7.106 3.386 -18.841 1.00 50.00 H new ATOM 0 HH21 ARG A 32 -3.926 3.416 -17.402 1.00 50.00 H new ATOM 0 HH22 ARG A 32 -4.858 3.228 -18.891 1.00 50.00 H new ATOM 149 N ASN A 33 -8.774 3.932 -9.393 1.00 12.50 N ATOM 150 CA ASN A 33 -9.783 3.988 -8.326 1.00 12.50 C ATOM 151 C ASN A 33 -9.058 4.283 -7.011 1.00 12.50 C ATOM 152 O ASN A 33 -7.866 4.583 -7.035 1.00 12.50 O ATOM 153 CB ASN A 33 -10.556 2.661 -8.224 1.00 12.50 C ATOM 154 CG ASN A 33 -9.644 1.494 -8.557 1.00 12.50 C ATOM 155 OD1 ASN A 33 -9.623 1.030 -9.692 1.00 50.00 O ATOM 156 ND2 ASN A 33 -8.901 0.979 -7.625 1.00 50.00 N ATOM 0 H ASN A 33 -8.112 3.162 -9.296 1.00 12.50 H new ATOM 0 HA ASN A 33 -10.510 4.770 -8.546 1.00 12.50 H new ATOM 0 HB2 ASN A 33 -10.957 2.542 -7.218 1.00 12.50 H new ATOM 0 HB3 ASN A 33 -11.406 2.674 -8.906 1.00 12.50 H new ATOM 0 HD21 ASN A 33 -8.296 0.185 -7.835 1.00 50.00 H new ATOM 0 HD22 ASN A 33 -8.922 1.369 -6.683 1.00 50.00 H new ATOM 163 N VAL A 34 -9.754 4.223 -5.873 1.00 12.50 N ATOM 164 CA VAL A 34 -9.101 4.531 -4.588 1.00 12.50 C ATOM 165 C VAL A 34 -9.335 3.462 -3.510 1.00 12.50 C ATOM 166 O VAL A 34 -9.754 2.338 -3.794 1.00 12.50 O ATOM 167 CB VAL A 34 -9.634 5.872 -4.081 1.00 12.50 C ATOM 168 CG1 VAL A 34 -10.853 5.663 -3.176 1.00 12.50 C ATOM 169 CG2 VAL A 34 -8.544 6.606 -3.302 1.00 12.50 C ATOM 0 H VAL A 34 -10.741 3.972 -5.808 1.00 12.50 H new ATOM 0 HA VAL A 34 -8.027 4.563 -4.772 1.00 12.50 H new ATOM 0 HB VAL A 34 -9.933 6.469 -4.943 1.00 12.50 H new ATOM 0 HG11 VAL A 34 -11.216 6.629 -2.826 1.00 12.50 H new ATOM 0 HG12 VAL A 34 -11.641 5.160 -3.737 1.00 12.50 H new ATOM 0 HG13 VAL A 34 -10.570 5.050 -2.320 1.00 12.50 H new ATOM 0 HG21 VAL A 34 -8.932 7.560 -2.945 1.00 12.50 H new ATOM 0 HG22 VAL A 34 -8.233 5.999 -2.452 1.00 12.50 H new ATOM 0 HG23 VAL A 34 -7.688 6.783 -3.953 1.00 12.50 H new ATOM 179 N SER A 35 -9.064 3.883 -2.267 1.00 12.50 N ATOM 180 CA SER A 35 -9.233 3.058 -1.070 1.00 12.50 C ATOM 181 C SER A 35 -10.704 2.689 -0.873 1.00 12.50 C ATOM 182 O SER A 35 -11.438 3.408 -0.200 1.00 12.50 O ATOM 183 CB SER A 35 -8.772 3.858 0.160 1.00 12.50 C ATOM 184 OG SER A 35 -9.123 3.159 1.352 1.00 12.50 O ATOM 0 H SER A 35 -8.716 4.820 -2.065 1.00 12.50 H new ATOM 0 HA SER A 35 -8.643 2.149 -1.189 1.00 12.50 H new ATOM 0 HB2 SER A 35 -7.693 4.011 0.122 1.00 12.50 H new ATOM 0 HB3 SER A 35 -9.234 4.845 0.157 1.00 12.50 H new ATOM 0 HG SER A 35 -8.826 3.672 2.132 1.00 12.50 H new ATOM 190 N TYR A 36 -11.135 1.570 -1.437 1.00 12.50 N ATOM 191 CA TYR A 36 -12.525 1.153 -1.267 1.00 12.50 C ATOM 192 C TYR A 36 -12.818 0.968 0.223 1.00 12.50 C ATOM 193 O TYR A 36 -13.827 1.456 0.736 1.00 12.50 O ATOM 194 CB TYR A 36 -12.797 -0.155 -2.019 1.00 12.50 C ATOM 195 CG TYR A 36 -11.752 -0.370 -3.093 1.00 12.50 C ATOM 196 CD1 TYR A 36 -11.743 0.418 -4.252 1.00 12.50 C ATOM 197 CD2 TYR A 36 -10.789 -1.374 -2.922 1.00 12.50 C ATOM 198 CE1 TYR A 36 -10.769 0.196 -5.238 1.00 12.50 C ATOM 199 CE2 TYR A 36 -9.816 -1.590 -3.905 1.00 12.50 C ATOM 200 CZ TYR A 36 -9.807 -0.808 -5.066 1.00 12.50 C ATOM 201 OH TYR A 36 -8.858 -1.037 -6.043 1.00 12.50 O ATOM 0 H TYR A 36 -10.561 0.946 -2.004 1.00 12.50 H new ATOM 0 HA TYR A 36 -13.177 1.924 -1.678 1.00 12.50 H new ATOM 0 HB2 TYR A 36 -12.789 -0.992 -1.321 1.00 12.50 H new ATOM 0 HB3 TYR A 36 -13.790 -0.124 -2.469 1.00 12.50 H new ATOM 0 HD1 TYR A 36 -12.483 1.193 -4.386 1.00 12.50 H new ATOM 0 HD2 TYR A 36 -10.798 -1.982 -2.030 1.00 12.50 H new ATOM 0 HE1 TYR A 36 -10.761 0.801 -6.132 1.00 12.50 H new ATOM 0 HE2 TYR A 36 -9.072 -2.360 -3.768 1.00 12.50 H new ATOM 0 HH TYR A 36 -8.268 -1.768 -5.762 1.00 12.50 H new ATOM 211 N GLY A 37 -11.910 0.279 0.914 1.00 16.66 N ATOM 212 CA GLY A 37 -12.046 0.046 2.353 1.00 16.66 C ATOM 213 C GLY A 37 -10.692 -0.331 2.949 1.00 16.66 C ATOM 214 O GLY A 37 -9.980 0.520 3.486 1.00 16.66 O ATOM 0 H GLY A 37 -11.071 -0.128 0.501 1.00 16.66 H new ATOM 0 HA2 GLY A 37 -12.431 0.942 2.840 1.00 16.66 H new ATOM 0 HA3 GLY A 37 -12.767 -0.751 2.535 1.00 16.66 H new ATOM 218 N PRO A 38 -10.325 -1.585 2.837 1.00 12.50 N ATOM 219 CA PRO A 38 -9.018 -2.108 3.349 1.00 12.50 C ATOM 220 C PRO A 38 -7.847 -1.453 2.620 1.00 12.50 C ATOM 221 O PRO A 38 -7.655 -1.675 1.422 1.00 12.50 O ATOM 222 CB PRO A 38 -9.077 -3.610 3.046 1.00 50.00 C ATOM 223 CG PRO A 38 -10.135 -3.778 2.006 1.00 50.00 C ATOM 224 CD PRO A 38 -11.127 -2.640 2.206 1.00 50.00 C ATOM 0 HA PRO A 38 -8.868 -1.898 4.408 1.00 12.50 H new ATOM 0 HB2 PRO A 38 -8.115 -3.974 2.686 1.00 50.00 H new ATOM 0 HB3 PRO A 38 -9.318 -4.180 3.943 1.00 50.00 H new ATOM 0 HG2 PRO A 38 -9.704 -3.744 1.006 1.00 50.00 H new ATOM 0 HG3 PRO A 38 -10.629 -4.745 2.108 1.00 50.00 H new ATOM 0 HD2 PRO A 38 -11.551 -2.308 1.259 1.00 50.00 H new ATOM 0 HD3 PRO A 38 -11.961 -2.942 2.840 1.00 50.00 H new ATOM 232 N MET A 39 -7.088 -0.620 3.330 1.00 12.50 N ATOM 233 CA MET A 39 -5.974 0.082 2.701 1.00 12.50 C ATOM 234 C MET A 39 -4.705 0.058 3.552 1.00 12.50 C ATOM 235 O MET A 39 -4.685 -0.466 4.665 1.00 12.50 O ATOM 236 CB MET A 39 -6.391 1.532 2.442 1.00 12.50 C ATOM 237 CG MET A 39 -6.427 1.798 0.940 1.00 12.50 C ATOM 238 SD MET A 39 -5.523 3.316 0.571 1.00 12.50 S ATOM 239 CE MET A 39 -5.661 3.160 -1.217 1.00 12.50 C ATOM 0 H MET A 39 -7.220 -0.418 4.321 1.00 12.50 H new ATOM 0 HA MET A 39 -5.740 -0.431 1.768 1.00 12.50 H new ATOM 0 HB2 MET A 39 -7.372 1.722 2.878 1.00 12.50 H new ATOM 0 HB3 MET A 39 -5.691 2.213 2.925 1.00 12.50 H new ATOM 0 HG2 MET A 39 -5.985 0.960 0.401 1.00 12.50 H new ATOM 0 HG3 MET A 39 -7.459 1.886 0.601 1.00 12.50 H new ATOM 0 HE1 MET A 39 -4.728 3.476 -1.683 1.00 12.50 H new ATOM 0 HE2 MET A 39 -5.863 2.121 -1.477 1.00 12.50 H new ATOM 0 HE3 MET A 39 -6.476 3.789 -1.575 1.00 12.50 H new ATOM 249 N VAL A 40 -3.645 0.635 2.987 1.00 12.50 N ATOM 250 CA VAL A 40 -2.345 0.701 3.647 1.00 12.50 C ATOM 251 C VAL A 40 -1.472 1.756 2.963 1.00 12.50 C ATOM 252 O VAL A 40 -1.668 2.055 1.784 1.00 12.50 O ATOM 253 CB VAL A 40 -1.653 -0.661 3.549 1.00 12.50 C ATOM 254 CG1 VAL A 40 -1.470 -1.025 2.070 1.00 12.50 C ATOM 255 CG2 VAL A 40 -0.283 -0.595 4.236 1.00 12.50 C ATOM 0 H VAL A 40 -3.664 1.067 2.063 1.00 12.50 H new ATOM 0 HA VAL A 40 -2.488 0.968 4.694 1.00 12.50 H new ATOM 0 HB VAL A 40 -2.263 -1.418 4.041 1.00 12.50 H new ATOM 0 HG11 VAL A 40 -0.978 -1.994 1.992 1.00 12.50 H new ATOM 0 HG12 VAL A 40 -2.444 -1.073 1.584 1.00 12.50 H new ATOM 0 HG13 VAL A 40 -0.858 -0.267 1.582 1.00 12.50 H new ATOM 0 HG21 VAL A 40 0.207 -1.566 4.165 1.00 12.50 H new ATOM 0 HG22 VAL A 40 0.333 0.159 3.747 1.00 12.50 H new ATOM 0 HG23 VAL A 40 -0.415 -0.331 5.285 1.00 12.50 H new ATOM 265 N ALA A 41 -0.504 2.302 3.697 1.00 12.50 N ATOM 266 CA ALA A 41 0.395 3.309 3.131 1.00 12.50 C ATOM 267 C ALA A 41 1.764 2.698 2.849 1.00 12.50 C ATOM 268 O ALA A 41 2.196 1.779 3.543 1.00 12.50 O ATOM 269 CB ALA A 41 0.552 4.485 4.098 1.00 50.00 C ATOM 0 H ALA A 41 -0.322 2.069 4.673 1.00 12.50 H new ATOM 0 HA ALA A 41 -0.037 3.668 2.197 1.00 12.50 H new ATOM 0 HB1 ALA A 41 1.223 5.226 3.664 1.00 50.00 H new ATOM 0 HB2 ALA A 41 -0.422 4.940 4.279 1.00 50.00 H new ATOM 0 HB3 ALA A 41 0.967 4.128 5.041 1.00 50.00 H new ATOM 275 N CYS A 42 2.445 3.211 1.822 1.00 12.50 N ATOM 276 CA CYS A 42 3.766 2.697 1.467 1.00 12.50 C ATOM 277 C CYS A 42 4.718 2.795 2.654 1.00 12.50 C ATOM 278 O CYS A 42 4.948 3.878 3.197 1.00 12.50 O ATOM 279 CB CYS A 42 4.353 3.466 0.271 1.00 12.50 C ATOM 280 SG CYS A 42 5.295 2.269 -0.819 1.00 12.50 S ATOM 0 H CYS A 42 2.109 3.971 1.230 1.00 12.50 H new ATOM 0 HA CYS A 42 3.649 1.650 1.188 1.00 12.50 H new ATOM 0 HB2 CYS A 42 3.555 3.945 -0.297 1.00 12.50 H new ATOM 0 HB3 CYS A 42 5.015 4.258 0.621 1.00 12.50 H new ATOM 0 HG CYS A 42 4.866 1.060 -0.608 1.00 12.50 H new ATOM 285 N ASP A 43 5.265 1.650 3.050 1.00 12.50 N ATOM 286 CA ASP A 43 6.192 1.595 4.174 1.00 12.50 C ATOM 287 C ASP A 43 7.624 1.537 3.675 1.00 12.50 C ATOM 288 O ASP A 43 8.457 0.800 4.207 1.00 12.50 O ATOM 289 CB ASP A 43 5.885 0.365 5.027 1.00 12.50 C ATOM 290 CG ASP A 43 4.804 0.711 6.038 1.00 12.50 C ATOM 291 OD1 ASP A 43 3.689 0.979 5.618 1.00 12.50 O ATOM 292 OD2 ASP A 43 5.111 0.718 7.216 1.00 12.50 O ATOM 0 H ASP A 43 5.082 0.748 2.609 1.00 12.50 H new ATOM 0 HA ASP A 43 6.073 2.494 4.778 1.00 12.50 H new ATOM 0 HB2 ASP A 43 5.556 -0.458 4.393 1.00 12.50 H new ATOM 0 HB3 ASP A 43 6.786 0.031 5.541 1.00 12.50 H new ATOM 297 N ASN A 44 7.899 2.321 2.642 1.00 12.50 N ATOM 298 CA ASN A 44 9.228 2.357 2.057 1.00 12.50 C ATOM 299 C ASN A 44 9.762 3.790 2.023 1.00 12.50 C ATOM 300 O ASN A 44 9.070 4.703 1.567 1.00 12.50 O ATOM 301 CB ASN A 44 9.156 1.786 0.636 1.00 12.50 C ATOM 302 CG ASN A 44 10.344 2.246 -0.206 1.00 12.50 C ATOM 303 OD1 ASN A 44 11.490 2.197 0.239 1.00 12.50 O ATOM 304 ND2 ASN A 44 10.131 2.689 -1.411 1.00 12.50 N ATOM 0 H ASN A 44 7.221 2.938 2.194 1.00 12.50 H new ATOM 0 HA ASN A 44 9.908 1.758 2.663 1.00 12.50 H new ATOM 0 HB2 ASN A 44 9.138 0.697 0.680 1.00 12.50 H new ATOM 0 HB3 ASN A 44 8.227 2.101 0.161 1.00 12.50 H new ATOM 0 HD21 ASN A 44 10.915 2.996 -1.987 1.00 12.50 H new ATOM 0 HD22 ASN A 44 9.181 2.729 -1.779 1.00 12.50 H new ATOM 311 N PRO A 45 10.979 3.993 2.480 1.00 12.50 N ATOM 312 CA PRO A 45 11.635 5.334 2.487 1.00 12.50 C ATOM 313 C PRO A 45 11.288 6.142 1.233 1.00 12.50 C ATOM 314 O PRO A 45 11.152 7.365 1.290 1.00 12.50 O ATOM 315 CB PRO A 45 13.124 4.989 2.548 1.00 25.00 C ATOM 316 CG PRO A 45 13.190 3.688 3.284 1.00 25.00 C ATOM 317 CD PRO A 45 11.861 2.963 3.047 1.00 25.00 C ATOM 0 HA PRO A 45 11.310 5.964 3.315 1.00 12.50 H new ATOM 0 HB2 PRO A 45 13.550 4.899 1.549 1.00 25.00 H new ATOM 0 HB3 PRO A 45 13.688 5.765 3.066 1.00 25.00 H new ATOM 0 HG2 PRO A 45 14.025 3.086 2.926 1.00 25.00 H new ATOM 0 HG3 PRO A 45 13.351 3.856 4.349 1.00 25.00 H new ATOM 0 HD2 PRO A 45 11.983 2.123 2.363 1.00 25.00 H new ATOM 0 HD3 PRO A 45 11.457 2.561 3.976 1.00 25.00 H new ATOM 325 N ALA A 46 11.113 5.440 0.111 1.00 12.50 N ATOM 326 CA ALA A 46 10.742 6.095 -1.141 1.00 12.50 C ATOM 327 C ALA A 46 9.235 5.938 -1.380 1.00 12.50 C ATOM 328 O ALA A 46 8.452 6.781 -0.940 1.00 12.50 O ATOM 329 CB ALA A 46 11.541 5.514 -2.316 1.00 50.00 C ATOM 0 H ALA A 46 11.221 4.428 0.045 1.00 12.50 H new ATOM 0 HA ALA A 46 10.980 7.156 -1.068 1.00 12.50 H new ATOM 0 HB1 ALA A 46 11.249 6.016 -3.238 1.00 50.00 H new ATOM 0 HB2 ALA A 46 12.606 5.666 -2.142 1.00 50.00 H new ATOM 0 HB3 ALA A 46 11.336 4.447 -2.403 1.00 50.00 H new ATOM 335 N CYS A 47 8.832 4.857 -2.065 1.00 12.50 N ATOM 336 CA CYS A 47 7.413 4.606 -2.346 1.00 12.50 C ATOM 337 C CYS A 47 6.772 5.859 -2.962 1.00 12.50 C ATOM 338 O CYS A 47 6.308 6.743 -2.241 1.00 12.50 O ATOM 339 CB CYS A 47 6.670 4.238 -1.050 1.00 12.50 C ATOM 340 SG CYS A 47 6.166 2.460 -1.031 1.00 12.50 S ATOM 0 H CYS A 47 9.466 4.147 -2.432 1.00 12.50 H new ATOM 0 HA CYS A 47 7.339 3.776 -3.049 1.00 12.50 H new ATOM 0 HB2 CYS A 47 7.311 4.444 -0.193 1.00 12.50 H new ATOM 0 HB3 CYS A 47 5.786 4.868 -0.946 1.00 12.50 H new ATOM 345 N PRO A 48 6.757 5.956 -4.269 1.00 12.50 N ATOM 346 CA PRO A 48 6.183 7.127 -5.000 1.00 12.50 C ATOM 347 C PRO A 48 4.929 7.719 -4.337 1.00 12.50 C ATOM 348 O PRO A 48 4.736 8.933 -4.351 1.00 12.50 O ATOM 349 CB PRO A 48 5.870 6.543 -6.376 1.00 25.00 C ATOM 350 CG PRO A 48 6.916 5.497 -6.593 1.00 25.00 C ATOM 351 CD PRO A 48 7.293 4.954 -5.209 1.00 25.00 C ATOM 0 HA PRO A 48 6.872 7.971 -5.021 1.00 12.50 H new ATOM 0 HB2 PRO A 48 4.869 6.113 -6.405 1.00 25.00 H new ATOM 0 HB3 PRO A 48 5.910 7.310 -7.150 1.00 25.00 H new ATOM 0 HG2 PRO A 48 6.538 4.699 -7.232 1.00 25.00 H new ATOM 0 HG3 PRO A 48 7.787 5.920 -7.093 1.00 25.00 H new ATOM 0 HD2 PRO A 48 6.856 3.971 -5.035 1.00 25.00 H new ATOM 0 HD3 PRO A 48 8.373 4.847 -5.104 1.00 25.00 H new ATOM 359 N PHE A 49 4.089 6.860 -3.759 1.00 12.50 N ATOM 360 CA PHE A 49 2.865 7.321 -3.091 1.00 12.50 C ATOM 361 C PHE A 49 2.823 6.798 -1.651 1.00 12.50 C ATOM 362 O PHE A 49 3.762 6.138 -1.208 1.00 12.50 O ATOM 363 CB PHE A 49 1.638 6.849 -3.885 1.00 50.00 C ATOM 364 CG PHE A 49 1.476 7.719 -5.113 1.00 50.00 C ATOM 365 CD1 PHE A 49 0.913 8.997 -5.000 1.00 50.00 C ATOM 366 CD2 PHE A 49 1.891 7.247 -6.366 1.00 50.00 C ATOM 367 CE1 PHE A 49 0.764 9.800 -6.138 1.00 50.00 C ATOM 368 CE2 PHE A 49 1.741 8.050 -7.503 1.00 50.00 C ATOM 369 CZ PHE A 49 1.178 9.327 -7.388 1.00 50.00 C ATOM 0 H PHE A 49 4.229 5.850 -3.738 1.00 12.50 H new ATOM 0 HA PHE A 49 2.857 8.410 -3.054 1.00 12.50 H new ATOM 0 HB2 PHE A 49 1.758 5.806 -4.177 1.00 50.00 H new ATOM 0 HB3 PHE A 49 0.744 6.905 -3.264 1.00 50.00 H new ATOM 0 HD1 PHE A 49 0.594 9.363 -4.035 1.00 50.00 H new ATOM 0 HD2 PHE A 49 2.327 6.263 -6.454 1.00 50.00 H new ATOM 0 HE1 PHE A 49 0.329 10.785 -6.051 1.00 50.00 H new ATOM 0 HE2 PHE A 49 2.059 7.685 -8.468 1.00 50.00 H new ATOM 0 HZ PHE A 49 1.063 9.947 -8.265 1.00 50.00 H new ATOM 379 N GLU A 50 1.746 7.106 -0.914 1.00 12.50 N ATOM 380 CA GLU A 50 1.633 6.655 0.478 1.00 12.50 C ATOM 381 C GLU A 50 0.226 6.143 0.778 1.00 12.50 C ATOM 382 O GLU A 50 -0.229 6.171 1.922 1.00 12.50 O ATOM 383 CB GLU A 50 1.999 7.793 1.439 1.00 12.50 C ATOM 384 CG GLU A 50 3.520 7.981 1.431 1.00 12.50 C ATOM 385 CD GLU A 50 3.977 8.796 2.644 1.00 12.50 C ATOM 386 OE1 GLU A 50 3.169 9.536 3.185 1.00 12.50 O ATOM 387 OE2 GLU A 50 5.134 8.671 3.009 1.00 12.50 O ATOM 0 H GLU A 50 0.955 7.655 -1.251 1.00 12.50 H new ATOM 0 HA GLU A 50 2.332 5.831 0.623 1.00 12.50 H new ATOM 0 HB2 GLU A 50 1.504 8.716 1.136 1.00 12.50 H new ATOM 0 HB3 GLU A 50 1.653 7.561 2.446 1.00 12.50 H new ATOM 0 HG2 GLU A 50 4.011 7.008 1.436 1.00 12.50 H new ATOM 0 HG3 GLU A 50 3.823 8.486 0.514 1.00 12.50 H new ATOM 394 N TRP A 51 -0.443 5.660 -0.262 1.00 12.50 N ATOM 395 CA TRP A 51 -1.793 5.117 -0.131 1.00 12.50 C ATOM 396 C TRP A 51 -2.026 4.066 -1.223 1.00 12.50 C ATOM 397 O TRP A 51 -1.881 4.359 -2.407 1.00 12.50 O ATOM 398 CB TRP A 51 -2.829 6.241 -0.252 1.00 12.50 C ATOM 399 CG TRP A 51 -2.877 7.028 1.020 1.00 12.50 C ATOM 400 CD1 TRP A 51 -2.504 8.324 1.151 1.00 12.50 C ATOM 401 CD2 TRP A 51 -3.322 6.597 2.337 1.00 12.50 C ATOM 402 NE1 TRP A 51 -2.691 8.712 2.467 1.00 12.50 N ATOM 403 CE2 TRP A 51 -3.192 7.681 3.237 1.00 12.50 C ATOM 404 CE3 TRP A 51 -3.818 5.379 2.833 1.00 12.50 C ATOM 405 CZ2 TRP A 51 -3.545 7.560 4.580 1.00 12.50 C ATOM 406 CZ3 TRP A 51 -4.174 5.253 4.183 1.00 12.50 C ATOM 407 CH2 TRP A 51 -4.037 6.342 5.056 1.00 12.50 C ATOM 0 H TRP A 51 -0.071 5.633 -1.211 1.00 12.50 H new ATOM 0 HA TRP A 51 -1.900 4.651 0.848 1.00 12.50 H new ATOM 0 HB2 TRP A 51 -2.573 6.895 -1.085 1.00 12.50 H new ATOM 0 HB3 TRP A 51 -3.811 5.820 -0.467 1.00 12.50 H new ATOM 0 HD1 TRP A 51 -2.123 8.952 0.359 1.00 12.50 H new ATOM 0 HE1 TRP A 51 -2.484 9.645 2.824 1.00 12.50 H new ATOM 0 HE3 TRP A 51 -3.926 4.534 2.169 1.00 12.50 H new ATOM 0 HZ2 TRP A 51 -3.439 8.402 5.248 1.00 12.50 H new ATOM 0 HZ3 TRP A 51 -4.556 4.313 4.553 1.00 12.50 H new ATOM 0 HH2 TRP A 51 -4.312 6.239 6.095 1.00 12.50 H new ATOM 418 N PHE A 52 -2.351 2.836 -0.819 1.00 12.50 N ATOM 419 CA PHE A 52 -2.566 1.749 -1.784 1.00 12.50 C ATOM 420 C PHE A 52 -3.675 0.833 -1.303 1.00 12.50 C ATOM 421 O PHE A 52 -3.887 0.681 -0.101 1.00 12.50 O ATOM 422 CB PHE A 52 -1.272 0.954 -1.994 1.00 12.50 C ATOM 423 CG PHE A 52 -0.175 1.927 -2.342 1.00 12.50 C ATOM 424 CD1 PHE A 52 0.300 2.797 -1.358 1.00 12.50 C ATOM 425 CD2 PHE A 52 0.338 1.992 -3.644 1.00 12.50 C ATOM 426 CE1 PHE A 52 1.287 3.732 -1.667 1.00 12.50 C ATOM 427 CE2 PHE A 52 1.338 2.926 -3.951 1.00 12.50 C ATOM 428 CZ PHE A 52 1.808 3.797 -2.959 1.00 12.50 C ATOM 0 H PHE A 52 -2.471 2.567 0.158 1.00 12.50 H new ATOM 0 HA PHE A 52 -2.861 2.185 -2.738 1.00 12.50 H new ATOM 0 HB2 PHE A 52 -1.016 0.399 -1.092 1.00 12.50 H new ATOM 0 HB3 PHE A 52 -1.400 0.223 -2.793 1.00 12.50 H new ATOM 0 HD1 PHE A 52 -0.098 2.745 -0.355 1.00 12.50 H new ATOM 0 HD2 PHE A 52 -0.035 1.326 -4.408 1.00 12.50 H new ATOM 0 HE1 PHE A 52 1.648 4.407 -0.905 1.00 12.50 H new ATOM 0 HE2 PHE A 52 1.745 2.974 -4.950 1.00 12.50 H new ATOM 0 HZ PHE A 52 2.575 4.520 -3.195 1.00 12.50 H new ATOM 438 N HIS A 53 -4.400 0.245 -2.250 1.00 12.50 N ATOM 439 CA HIS A 53 -5.513 -0.621 -1.911 1.00 12.50 C ATOM 440 C HIS A 53 -5.129 -2.085 -2.005 1.00 12.50 C ATOM 441 O HIS A 53 -4.131 -2.440 -2.626 1.00 12.50 O ATOM 442 CB HIS A 53 -6.722 -0.380 -2.825 1.00 12.50 C ATOM 443 CG HIS A 53 -6.571 0.845 -3.704 1.00 12.50 C ATOM 444 ND1 HIS A 53 -7.451 1.076 -4.743 1.00 12.50 N ATOM 445 CD2 HIS A 53 -5.692 1.915 -3.728 1.00 12.50 C ATOM 446 CE1 HIS A 53 -7.099 2.226 -5.336 1.00 12.50 C ATOM 447 NE2 HIS A 53 -6.040 2.780 -4.762 1.00 12.50 N ATOM 0 H HIS A 53 -4.235 0.354 -3.251 1.00 12.50 H new ATOM 0 HA HIS A 53 -5.781 -0.377 -0.883 1.00 12.50 H new ATOM 0 HB2 HIS A 53 -6.872 -1.256 -3.456 1.00 12.50 H new ATOM 0 HB3 HIS A 53 -7.617 -0.271 -2.212 1.00 12.50 H new ATOM 0 HD1 HIS A 53 -8.232 0.477 -5.012 1.00 12.50 H new ATOM 0 HD2 HIS A 53 -4.864 2.057 -3.049 1.00 12.50 H new ATOM 0 HE1 HIS A 53 -7.618 2.651 -6.182 1.00 12.50 H new ATOM 456 N TYR A 54 -5.955 -2.929 -1.387 1.00 12.50 N ATOM 457 CA TYR A 54 -5.716 -4.364 -1.400 1.00 12.50 C ATOM 458 C TYR A 54 -6.234 -4.953 -2.706 1.00 12.50 C ATOM 459 O TYR A 54 -5.728 -5.971 -3.181 1.00 12.50 O ATOM 460 CB TYR A 54 -6.379 -5.039 -0.190 1.00 12.50 C ATOM 461 CG TYR A 54 -5.811 -4.495 1.119 1.00 12.50 C ATOM 462 CD1 TYR A 54 -4.877 -3.437 1.132 1.00 12.50 C ATOM 463 CD2 TYR A 54 -6.232 -5.052 2.335 1.00 12.50 C ATOM 464 CE1 TYR A 54 -4.379 -2.951 2.351 1.00 12.50 C ATOM 465 CE2 TYR A 54 -5.730 -4.559 3.549 1.00 12.50 C ATOM 466 CZ TYR A 54 -4.807 -3.512 3.557 1.00 50.00 C ATOM 467 OH TYR A 54 -4.316 -3.038 4.760 1.00 50.00 O ATOM 0 H TYR A 54 -6.789 -2.642 -0.875 1.00 12.50 H new ATOM 0 HA TYR A 54 -4.644 -4.548 -1.331 1.00 12.50 H new ATOM 0 HB2 TYR A 54 -7.456 -4.872 -0.221 1.00 12.50 H new ATOM 0 HB3 TYR A 54 -6.222 -6.117 -0.239 1.00 12.50 H new ATOM 0 HD1 TYR A 54 -4.545 -3.000 0.202 1.00 12.50 H new ATOM 0 HD2 TYR A 54 -6.945 -5.863 2.337 1.00 12.50 H new ATOM 0 HE1 TYR A 54 -3.664 -2.142 2.357 1.00 12.50 H new ATOM 0 HE2 TYR A 54 -6.059 -4.992 4.482 1.00 12.50 H new ATOM 0 HH TYR A 54 -4.465 -2.071 4.816 1.00 50.00 H new ATOM 477 N GLY A 55 -7.212 -4.273 -3.309 1.00 12.50 N ATOM 478 CA GLY A 55 -7.746 -4.704 -4.594 1.00 12.50 C ATOM 479 C GLY A 55 -6.759 -4.292 -5.680 1.00 12.50 C ATOM 480 O GLY A 55 -6.639 -4.940 -6.719 1.00 12.50 O ATOM 0 H GLY A 55 -7.644 -3.431 -2.929 1.00 12.50 H new ATOM 0 HA2 GLY A 55 -7.892 -5.784 -4.602 1.00 12.50 H new ATOM 0 HA3 GLY A 55 -8.720 -4.249 -4.773 1.00 12.50 H new ATOM 484 N CYS A 56 -6.033 -3.212 -5.386 1.00 12.50 N ATOM 485 CA CYS A 56 -5.013 -2.691 -6.287 1.00 12.50 C ATOM 486 C CYS A 56 -3.803 -3.616 -6.241 1.00 12.50 C ATOM 487 O CYS A 56 -3.296 -4.052 -7.275 1.00 12.50 O ATOM 488 CB CYS A 56 -4.601 -1.280 -5.836 1.00 12.50 C ATOM 489 SG CYS A 56 -4.660 -0.101 -7.237 1.00 12.50 S ATOM 0 H CYS A 56 -6.137 -2.680 -4.522 1.00 12.50 H new ATOM 0 HA CYS A 56 -5.404 -2.640 -7.303 1.00 12.50 H new ATOM 0 HB2 CYS A 56 -5.265 -0.940 -5.041 1.00 12.50 H new ATOM 0 HB3 CYS A 56 -3.594 -1.307 -5.420 1.00 12.50 H new ATOM 0 HG CYS A 56 -3.451 0.149 -7.645 1.00 12.50 H new ATOM 494 N VAL A 57 -3.348 -3.904 -5.018 1.00 12.50 N ATOM 495 CA VAL A 57 -2.188 -4.774 -4.810 1.00 12.50 C ATOM 496 C VAL A 57 -2.626 -6.200 -4.469 1.00 12.50 C ATOM 497 O VAL A 57 -3.576 -6.729 -5.065 1.00 12.50 O ATOM 498 CB VAL A 57 -1.328 -4.221 -3.673 1.00 12.50 C ATOM 499 CG1 VAL A 57 -0.913 -2.782 -3.988 1.00 12.50 C ATOM 500 CG2 VAL A 57 -2.130 -4.264 -2.369 1.00 12.50 C ATOM 0 H VAL A 57 -3.765 -3.548 -4.158 1.00 12.50 H new ATOM 0 HA VAL A 57 -1.610 -4.801 -5.734 1.00 12.50 H new ATOM 0 HB VAL A 57 -0.429 -4.828 -3.565 1.00 12.50 H new ATOM 0 HG11 VAL A 57 -0.301 -2.394 -3.174 1.00 12.50 H new ATOM 0 HG12 VAL A 57 -0.339 -2.763 -4.915 1.00 12.50 H new ATOM 0 HG13 VAL A 57 -1.803 -2.163 -4.100 1.00 12.50 H new ATOM 0 HG21 VAL A 57 -1.522 -3.871 -1.555 1.00 12.50 H new ATOM 0 HG22 VAL A 57 -3.030 -3.658 -2.475 1.00 12.50 H new ATOM 0 HG23 VAL A 57 -2.410 -5.294 -2.148 1.00 12.50 H new ATOM 510 N GLY A 58 -1.917 -6.823 -3.513 1.00 12.50 N ATOM 511 CA GLY A 58 -2.223 -8.192 -3.098 1.00 12.50 C ATOM 512 C GLY A 58 -1.937 -8.395 -1.608 1.00 12.50 C ATOM 513 O GLY A 58 -0.780 -8.527 -1.208 1.00 12.50 O ATOM 0 H GLY A 58 -1.133 -6.398 -3.018 1.00 12.50 H new ATOM 0 HA2 GLY A 58 -3.271 -8.412 -3.303 1.00 12.50 H new ATOM 0 HA3 GLY A 58 -1.630 -8.894 -3.684 1.00 12.50 H new ATOM 517 N LEU A 59 -3.005 -8.435 -0.797 1.00 12.50 N ATOM 518 CA LEU A 59 -2.886 -8.639 0.652 1.00 12.50 C ATOM 519 C LEU A 59 -4.250 -8.530 1.340 1.00 12.50 C ATOM 520 O LEU A 59 -5.264 -8.226 0.705 1.00 12.50 O ATOM 521 CB LEU A 59 -1.903 -7.644 1.308 1.00 12.50 C ATOM 522 CG LEU A 59 -1.954 -6.233 0.677 1.00 12.50 C ATOM 523 CD1 LEU A 59 -3.308 -5.929 0.045 1.00 12.50 C ATOM 524 CD2 LEU A 59 -1.714 -5.192 1.768 1.00 12.50 C ATOM 0 H LEU A 59 -3.965 -8.328 -1.124 1.00 12.50 H new ATOM 0 HA LEU A 59 -2.491 -9.646 0.785 1.00 12.50 H new ATOM 0 HB2 LEU A 59 -2.129 -7.568 2.372 1.00 12.50 H new ATOM 0 HB3 LEU A 59 -0.889 -8.036 1.225 1.00 12.50 H new ATOM 0 HG LEU A 59 -1.189 -6.199 -0.099 1.00 12.50 H new ATOM 0 HD11 LEU A 59 -3.293 -4.927 -0.384 1.00 12.50 H new ATOM 0 HD12 LEU A 59 -3.515 -6.657 -0.740 1.00 12.50 H new ATOM 0 HD13 LEU A 59 -4.086 -5.986 0.806 1.00 12.50 H new ATOM 0 HD21 LEU A 59 -1.748 -4.194 1.332 1.00 12.50 H new ATOM 0 HD22 LEU A 59 -2.486 -5.281 2.532 1.00 12.50 H new ATOM 0 HD23 LEU A 59 -0.736 -5.357 2.220 1.00 12.50 H new ATOM 536 N LYS A 60 -4.255 -8.788 2.649 1.00 12.50 N ATOM 537 CA LYS A 60 -5.476 -8.731 3.444 1.00 12.50 C ATOM 538 C LYS A 60 -5.182 -8.149 4.821 1.00 12.50 C ATOM 539 O LYS A 60 -4.358 -8.682 5.567 1.00 12.50 O ATOM 540 CB LYS A 60 -6.058 -10.139 3.602 1.00 50.00 C ATOM 541 CG LYS A 60 -6.288 -10.756 2.217 1.00 50.00 C ATOM 542 CD LYS A 60 -6.885 -12.165 2.357 1.00 50.00 C ATOM 543 CE LYS A 60 -5.861 -13.105 3.007 1.00 50.00 C ATOM 544 NZ LYS A 60 -5.984 -13.034 4.492 1.00 50.00 N ATOM 0 H LYS A 60 -3.421 -9.039 3.180 1.00 12.50 H new ATOM 0 HA LYS A 60 -6.196 -8.093 2.933 1.00 12.50 H new ATOM 0 HB2 LYS A 60 -5.377 -10.763 4.181 1.00 50.00 H new ATOM 0 HB3 LYS A 60 -6.997 -10.096 4.153 1.00 50.00 H new ATOM 0 HG2 LYS A 60 -6.960 -10.124 1.636 1.00 50.00 H new ATOM 0 HG3 LYS A 60 -5.346 -10.805 1.671 1.00 50.00 H new ATOM 0 HD2 LYS A 60 -7.791 -12.127 2.961 1.00 50.00 H new ATOM 0 HD3 LYS A 60 -7.171 -12.547 1.377 1.00 50.00 H new ATOM 0 HE2 LYS A 60 -6.025 -14.128 2.667 1.00 50.00 H new ATOM 0 HE3 LYS A 60 -4.852 -12.826 2.702 1.00 50.00 H new ATOM 0 HZ1 LYS A 60 -5.106 -12.650 4.895 1.00 50.00 H new ATOM 0 HZ2 LYS A 60 -6.781 -12.415 4.745 1.00 50.00 H new ATOM 0 HZ3 LYS A 60 -6.152 -13.987 4.872 1.00 50.00 H new ATOM 558 N GLN A 61 -5.866 -7.055 5.147 1.00 12.50 N ATOM 559 CA GLN A 61 -5.690 -6.389 6.439 1.00 12.50 C ATOM 560 C GLN A 61 -4.225 -6.003 6.677 1.00 12.50 C ATOM 561 O GLN A 61 -3.809 -5.805 7.819 1.00 12.50 O ATOM 562 CB GLN A 61 -6.184 -7.310 7.562 1.00 25.00 C ATOM 563 CG GLN A 61 -6.849 -6.479 8.666 1.00 25.00 C ATOM 564 CD GLN A 61 -8.296 -6.153 8.290 1.00 50.00 C ATOM 565 OE1 GLN A 61 -9.134 -7.053 8.204 1.00 50.00 O ATOM 566 NE2 GLN A 61 -8.644 -4.914 8.066 1.00 50.00 N ATOM 0 H GLN A 61 -6.549 -6.609 4.535 1.00 12.50 H new ATOM 0 HA GLN A 61 -6.277 -5.470 6.433 1.00 12.50 H new ATOM 0 HB2 GLN A 61 -6.894 -8.035 7.163 1.00 25.00 H new ATOM 0 HB3 GLN A 61 -5.348 -7.875 7.974 1.00 25.00 H new ATOM 0 HG2 GLN A 61 -6.826 -7.028 9.607 1.00 25.00 H new ATOM 0 HG3 GLN A 61 -6.290 -5.556 8.822 1.00 25.00 H new ATOM 0 HE21 GLN A 61 -7.951 -4.169 8.137 1.00 50.00 H new ATOM 0 HE22 GLN A 61 -9.609 -4.692 7.820 1.00 50.00 H new ATOM 575 N ALA A 62 -3.455 -5.891 5.591 1.00 12.50 N ATOM 576 CA ALA A 62 -2.038 -5.528 5.682 1.00 12.50 C ATOM 577 C ALA A 62 -1.291 -6.513 6.589 1.00 12.50 C ATOM 578 O ALA A 62 -1.238 -6.332 7.806 1.00 12.50 O ATOM 579 CB ALA A 62 -1.886 -4.092 6.211 1.00 50.00 C ATOM 0 H ALA A 62 -3.789 -6.046 4.640 1.00 12.50 H new ATOM 0 HA ALA A 62 -1.603 -5.578 4.684 1.00 12.50 H new ATOM 0 HB1 ALA A 62 -0.828 -3.837 6.273 1.00 50.00 H new ATOM 0 HB2 ALA A 62 -2.387 -3.400 5.534 1.00 50.00 H new ATOM 0 HB3 ALA A 62 -2.335 -4.020 7.201 1.00 50.00 H new ATOM 585 N PRO A 63 -0.733 -7.556 6.011 1.00 16.66 N ATOM 586 CA PRO A 63 0.019 -8.613 6.757 1.00 16.66 C ATOM 587 C PRO A 63 0.886 -8.061 7.896 1.00 16.66 C ATOM 588 O PRO A 63 2.048 -7.709 7.692 1.00 16.66 O ATOM 589 CB PRO A 63 0.881 -9.253 5.667 1.00 16.66 C ATOM 590 CG PRO A 63 0.100 -9.100 4.406 1.00 16.66 C ATOM 591 CD PRO A 63 -0.765 -7.845 4.565 1.00 16.66 C ATOM 0 HA PRO A 63 -0.653 -9.308 7.260 1.00 16.66 H new ATOM 0 HB2 PRO A 63 1.850 -8.759 5.592 1.00 16.66 H new ATOM 0 HB3 PRO A 63 1.074 -10.303 5.885 1.00 16.66 H new ATOM 0 HG2 PRO A 63 0.766 -9.003 3.549 1.00 16.66 H new ATOM 0 HG3 PRO A 63 -0.522 -9.977 4.229 1.00 16.66 H new ATOM 0 HD2 PRO A 63 -0.367 -7.012 3.985 1.00 16.66 H new ATOM 0 HD3 PRO A 63 -1.783 -8.018 4.217 1.00 16.66 H new ATOM 599 N LYS A 64 0.303 -8.006 9.095 1.00 25.00 N ATOM 600 CA LYS A 64 1.004 -7.514 10.287 1.00 25.00 C ATOM 601 C LYS A 64 1.501 -6.081 10.094 1.00 25.00 C ATOM 602 O LYS A 64 1.504 -5.563 8.976 1.00 25.00 O ATOM 603 CB LYS A 64 2.184 -8.433 10.640 1.00 25.00 C ATOM 604 CG LYS A 64 1.662 -9.839 10.962 1.00 25.00 C ATOM 605 CD LYS A 64 2.805 -10.711 11.494 1.00 25.00 C ATOM 606 CE LYS A 64 2.305 -12.145 11.698 1.00 25.00 C ATOM 607 NZ LYS A 64 1.161 -12.144 12.653 1.00 25.00 N ATOM 0 H LYS A 64 -0.659 -8.298 9.269 1.00 25.00 H new ATOM 0 HA LYS A 64 0.289 -7.519 11.110 1.00 25.00 H new ATOM 0 HB2 LYS A 64 2.886 -8.477 9.807 1.00 25.00 H new ATOM 0 HB3 LYS A 64 2.728 -8.031 11.495 1.00 25.00 H new ATOM 0 HG2 LYS A 64 0.864 -9.779 11.702 1.00 25.00 H new ATOM 0 HG3 LYS A 64 1.234 -10.291 10.067 1.00 25.00 H new ATOM 0 HD2 LYS A 64 3.639 -10.702 10.793 1.00 25.00 H new ATOM 0 HD3 LYS A 64 3.176 -10.307 12.436 1.00 25.00 H new ATOM 0 HE2 LYS A 64 1.995 -12.572 10.744 1.00 25.00 H new ATOM 0 HE3 LYS A 64 3.111 -12.771 12.081 1.00 25.00 H new ATOM 0 HZ1 LYS A 64 1.019 -13.104 13.026 1.00 25.00 H new ATOM 0 HZ2 LYS A 64 1.365 -11.494 13.439 1.00 25.00 H new ATOM 0 HZ3 LYS A 64 0.299 -11.833 12.162 1.00 25.00 H new ATOM 621 N GLY A 65 1.912 -5.453 11.204 1.00 25.00 N ATOM 622 CA GLY A 65 2.411 -4.072 11.188 1.00 25.00 C ATOM 623 C GLY A 65 1.834 -3.286 10.017 1.00 25.00 C ATOM 624 O GLY A 65 0.718 -2.770 10.093 1.00 25.00 O ATOM 0 H GLY A 65 1.908 -5.883 12.129 1.00 25.00 H new ATOM 0 HA2 GLY A 65 2.149 -3.578 12.124 1.00 25.00 H new ATOM 0 HA3 GLY A 65 3.499 -4.077 11.124 1.00 25.00 H new ATOM 628 N LYS A 66 2.598 -3.213 8.931 1.00 12.50 N ATOM 629 CA LYS A 66 2.153 -2.503 7.739 1.00 12.50 C ATOM 630 C LYS A 66 2.586 -3.256 6.480 1.00 12.50 C ATOM 631 O LYS A 66 3.431 -4.152 6.538 1.00 12.50 O ATOM 632 CB LYS A 66 2.724 -1.082 7.727 1.00 12.50 C ATOM 633 CG LYS A 66 2.173 -0.297 8.927 1.00 12.50 C ATOM 634 CD LYS A 66 2.445 1.205 8.751 1.00 12.50 C ATOM 635 CE LYS A 66 3.692 1.600 9.547 1.00 12.50 C ATOM 636 NZ LYS A 66 3.288 2.032 10.914 1.00 12.50 N ATOM 0 H LYS A 66 3.523 -3.635 8.853 1.00 12.50 H new ATOM 0 HA LYS A 66 1.065 -2.444 7.754 1.00 12.50 H new ATOM 0 HB2 LYS A 66 3.813 -1.116 7.770 1.00 12.50 H new ATOM 0 HB3 LYS A 66 2.457 -0.580 6.797 1.00 12.50 H new ATOM 0 HG2 LYS A 66 1.101 -0.471 9.023 1.00 12.50 H new ATOM 0 HG3 LYS A 66 2.637 -0.652 9.847 1.00 12.50 H new ATOM 0 HD2 LYS A 66 2.587 1.438 7.696 1.00 12.50 H new ATOM 0 HD3 LYS A 66 1.586 1.783 9.092 1.00 12.50 H new ATOM 0 HE2 LYS A 66 4.380 0.757 9.608 1.00 12.50 H new ATOM 0 HE3 LYS A 66 4.221 2.407 9.040 1.00 12.50 H new ATOM 0 HZ1 LYS A 66 4.133 2.301 11.457 1.00 12.50 H new ATOM 0 HZ2 LYS A 66 2.647 2.848 10.845 1.00 12.50 H new ATOM 0 HZ3 LYS A 66 2.802 1.249 11.396 1.00 12.50 H new ATOM 650 N TRP A 67 1.990 -2.890 5.350 1.00 99.99 N ATOM 651 CA TRP A 67 2.296 -3.533 4.073 1.00 99.99 C ATOM 652 C TRP A 67 3.045 -2.566 3.156 1.00 99.99 C ATOM 653 O TRP A 67 3.003 -1.350 3.354 1.00 99.99 O ATOM 654 CB TRP A 67 0.980 -4.008 3.438 1.00 99.99 C ATOM 655 CG TRP A 67 1.039 -4.004 1.939 1.00 99.99 C ATOM 656 CD1 TRP A 67 0.882 -2.912 1.160 1.00 99.99 C ATOM 657 CD2 TRP A 67 1.241 -5.127 1.038 1.00 99.99 C ATOM 658 NE1 TRP A 67 0.954 -3.296 -0.164 1.00 99.99 N ATOM 659 CE2 TRP A 67 1.187 -4.648 -0.292 1.00 99.99 C ATOM 660 CE3 TRP A 67 1.460 -6.500 1.240 1.00 99.99 C ATOM 661 CZ2 TRP A 67 1.347 -5.503 -1.384 1.00 99.99 C ATOM 662 CZ3 TRP A 67 1.622 -7.362 0.144 1.00 99.99 C ATOM 663 CH2 TRP A 67 1.565 -6.864 -1.167 1.00 99.99 C ATOM 0 H TRP A 67 1.291 -2.150 5.291 1.00 99.99 H new ATOM 0 HA TRP A 67 2.946 -4.394 4.231 1.00 99.99 H new ATOM 0 HB2 TRP A 67 0.753 -5.015 3.788 1.00 99.99 H new ATOM 0 HB3 TRP A 67 0.166 -3.364 3.769 1.00 99.99 H new ATOM 0 HD1 TRP A 67 0.726 -1.904 1.515 1.00 99.99 H new ATOM 0 HE1 TRP A 67 0.848 -2.657 -0.952 1.00 99.99 H new ATOM 0 HE3 TRP A 67 1.504 -6.895 2.244 1.00 99.99 H new ATOM 0 HZ2 TRP A 67 1.302 -5.113 -2.390 1.00 99.99 H new ATOM 0 HZ3 TRP A 67 1.792 -8.415 0.311 1.00 99.99 H new ATOM 0 HH2 TRP A 67 1.690 -7.533 -2.006 1.00 99.99 H new ATOM 674 N TYR A 68 3.735 -3.118 2.159 1.00 99.99 N ATOM 675 CA TYR A 68 4.498 -2.304 1.215 1.00 99.99 C ATOM 676 C TYR A 68 3.611 -1.839 0.076 1.00 99.99 C ATOM 677 O TYR A 68 3.161 -2.641 -0.735 1.00 99.99 O ATOM 678 CB TYR A 68 5.677 -3.102 0.662 1.00 99.99 C ATOM 679 CG TYR A 68 6.858 -2.901 1.577 1.00 99.99 C ATOM 680 CD1 TYR A 68 7.523 -1.667 1.601 1.00 99.99 C ATOM 681 CD2 TYR A 68 7.278 -3.941 2.412 1.00 99.99 C ATOM 682 CE1 TYR A 68 8.611 -1.479 2.461 1.00 99.99 C ATOM 683 CE2 TYR A 68 8.363 -3.749 3.273 1.00 99.99 C ATOM 684 CZ TYR A 68 9.030 -2.520 3.297 1.00 99.99 C ATOM 685 OH TYR A 68 10.098 -2.332 4.152 1.00 99.99 O ATOM 0 H TYR A 68 3.781 -4.122 1.985 1.00 99.99 H new ATOM 0 HA TYR A 68 4.877 -1.429 1.744 1.00 99.99 H new ATOM 0 HB2 TYR A 68 5.422 -4.160 0.598 1.00 99.99 H new ATOM 0 HB3 TYR A 68 5.919 -2.771 -0.348 1.00 99.99 H new ATOM 0 HD1 TYR A 68 7.196 -0.863 0.957 1.00 99.99 H new ATOM 0 HD2 TYR A 68 6.765 -4.891 2.392 1.00 99.99 H new ATOM 0 HE1 TYR A 68 9.127 -0.531 2.479 1.00 99.99 H new ATOM 0 HE2 TYR A 68 8.686 -4.551 3.920 1.00 99.99 H new ATOM 0 HH TYR A 68 10.257 -3.153 4.662 1.00 99.99 H new ATOM 695 N CYS A 69 3.366 -0.537 0.056 1.00 99.99 N ATOM 696 CA CYS A 69 2.516 0.105 -0.945 1.00 99.99 C ATOM 697 C CYS A 69 2.348 -0.699 -2.241 1.00 99.99 C ATOM 698 O CYS A 69 1.245 -0.760 -2.779 1.00 99.99 O ATOM 699 CB CYS A 69 3.054 1.497 -1.268 1.00 99.99 C ATOM 700 SG CYS A 69 4.866 1.618 -0.969 1.00 99.99 S ATOM 0 H CYS A 69 3.754 0.113 0.740 1.00 99.99 H new ATOM 0 HA CYS A 69 1.524 0.167 -0.498 1.00 99.99 H new ATOM 0 HB2 CYS A 69 2.841 1.736 -2.310 1.00 99.99 H new ATOM 0 HB3 CYS A 69 2.535 2.237 -0.659 1.00 99.99 H new ATOM 705 N SER A 70 3.420 -1.302 -2.752 1.00 99.99 N ATOM 706 CA SER A 70 3.313 -2.070 -3.998 1.00 99.99 C ATOM 707 C SER A 70 4.482 -3.032 -4.165 1.00 99.99 C ATOM 708 O SER A 70 5.389 -3.081 -3.333 1.00 99.99 O ATOM 709 CB SER A 70 3.283 -1.117 -5.197 1.00 99.99 C ATOM 710 OG SER A 70 2.010 -0.491 -5.273 1.00 99.99 O ATOM 0 H SER A 70 4.352 -1.278 -2.338 1.00 99.99 H new ATOM 0 HA SER A 70 2.390 -2.648 -3.949 1.00 99.99 H new ATOM 0 HB2 SER A 70 4.065 -0.364 -5.096 1.00 99.99 H new ATOM 0 HB3 SER A 70 3.486 -1.666 -6.117 1.00 99.99 H new ATOM 0 HG SER A 70 1.436 -0.829 -4.554 1.00 99.99 H new ATOM 716 N LYS A 71 4.450 -3.788 -5.267 1.00 99.99 N ATOM 717 CA LYS A 71 5.509 -4.743 -5.574 1.00 99.99 C ATOM 718 C LYS A 71 6.861 -4.048 -5.499 1.00 99.99 C ATOM 719 O LYS A 71 7.845 -4.620 -5.028 1.00 99.99 O ATOM 720 CB LYS A 71 5.308 -5.317 -6.980 1.00 99.99 C ATOM 721 CG LYS A 71 3.931 -5.983 -7.081 1.00 99.99 C ATOM 722 CD LYS A 71 3.805 -6.677 -8.440 1.00 99.99 C ATOM 723 CE LYS A 71 2.349 -7.073 -8.688 1.00 99.99 C ATOM 724 NZ LYS A 71 1.554 -5.857 -9.017 1.00 99.99 N ATOM 0 H LYS A 71 3.701 -3.754 -5.958 1.00 99.99 H new ATOM 0 HA LYS A 71 5.475 -5.555 -4.848 1.00 99.99 H new ATOM 0 HB2 LYS A 71 5.393 -4.523 -7.722 1.00 99.99 H new ATOM 0 HB3 LYS A 71 6.090 -6.044 -7.201 1.00 99.99 H new ATOM 0 HG2 LYS A 71 3.804 -6.707 -6.276 1.00 99.99 H new ATOM 0 HG3 LYS A 71 3.144 -5.238 -6.966 1.00 99.99 H new ATOM 0 HD2 LYS A 71 4.150 -6.012 -9.231 1.00 99.99 H new ATOM 0 HD3 LYS A 71 4.441 -7.561 -8.467 1.00 99.99 H new ATOM 0 HE2 LYS A 71 2.290 -7.791 -9.506 1.00 99.99 H new ATOM 0 HE3 LYS A 71 1.938 -7.561 -7.804 1.00 99.99 H new ATOM 0 HZ1 LYS A 71 0.671 -6.137 -9.491 1.00 99.99 H new ATOM 0 HZ2 LYS A 71 1.329 -5.342 -8.142 1.00 99.99 H new ATOM 0 HZ3 LYS A 71 2.106 -5.242 -9.648 1.00 99.99 H new ATOM 738 N ASP A 72 6.889 -2.796 -5.954 1.00 99.99 N ATOM 739 CA ASP A 72 8.108 -2.002 -5.928 1.00 99.99 C ATOM 740 C ASP A 72 8.343 -1.471 -4.521 1.00 99.99 C ATOM 741 O ASP A 72 9.365 -1.760 -3.910 1.00 99.99 O ATOM 742 CB ASP A 72 8.002 -0.829 -6.909 1.00 99.99 C ATOM 743 CG ASP A 72 7.725 -1.333 -8.325 1.00 99.99 C ATOM 744 OD1 ASP A 72 8.178 -2.419 -8.650 1.00 99.99 O ATOM 745 OD2 ASP A 72 7.067 -0.621 -9.067 1.00 99.99 O ATOM 0 H ASP A 72 6.080 -2.313 -6.344 1.00 99.99 H new ATOM 0 HA ASP A 72 8.945 -2.634 -6.224 1.00 99.99 H new ATOM 0 HB2 ASP A 72 7.204 -0.156 -6.594 1.00 99.99 H new ATOM 0 HB3 ASP A 72 8.928 -0.253 -6.897 1.00 99.99 H new ATOM 750 N CYS A 73 7.372 -0.705 -4.016 1.00 12.50 N ATOM 751 CA CYS A 73 7.443 -0.136 -2.666 1.00 12.50 C ATOM 752 C CYS A 73 8.273 -1.053 -1.746 1.00 12.50 C ATOM 753 O CYS A 73 9.189 -0.596 -1.066 1.00 12.50 O ATOM 754 CB CYS A 73 6.012 0.016 -2.133 1.00 12.50 C ATOM 755 SG CYS A 73 5.714 1.689 -1.372 1.00 12.50 S ATOM 0 H CYS A 73 6.522 -0.463 -4.525 1.00 12.50 H new ATOM 0 HA CYS A 73 7.931 0.838 -2.692 1.00 12.50 H new ATOM 0 HB2 CYS A 73 5.305 -0.141 -2.948 1.00 12.50 H new ATOM 0 HB3 CYS A 73 5.819 -0.758 -1.390 1.00 12.50 H new ATOM 0 HG CYS A 73 4.850 1.579 -0.407 1.00 12.50 H new ATOM 760 N LYS A 74 7.957 -2.354 -1.757 1.00 12.50 N ATOM 761 CA LYS A 74 8.691 -3.331 -0.944 1.00 12.50 C ATOM 762 C LYS A 74 10.125 -3.482 -1.443 1.00 12.50 C ATOM 763 O LYS A 74 11.078 -3.295 -0.685 1.00 12.50 O ATOM 764 CB LYS A 74 7.990 -4.697 -0.997 1.00 16.66 C ATOM 765 CG LYS A 74 8.706 -5.692 -0.073 1.00 16.66 C ATOM 766 CD LYS A 74 7.780 -6.877 0.226 1.00 50.00 C ATOM 767 CE LYS A 74 7.641 -7.749 -1.027 1.00 50.00 C ATOM 768 NZ LYS A 74 6.901 -8.997 -0.691 1.00 50.00 N ATOM 0 H LYS A 74 7.203 -2.752 -2.316 1.00 12.50 H new ATOM 0 HA LYS A 74 8.710 -2.969 0.084 1.00 12.50 H new ATOM 0 HB2 LYS A 74 6.948 -4.592 -0.694 1.00 16.66 H new ATOM 0 HB3 LYS A 74 7.988 -5.074 -2.020 1.00 16.66 H new ATOM 0 HG2 LYS A 74 9.624 -6.045 -0.544 1.00 16.66 H new ATOM 0 HG3 LYS A 74 8.993 -5.199 0.856 1.00 16.66 H new ATOM 0 HD2 LYS A 74 8.182 -7.467 1.049 1.00 50.00 H new ATOM 0 HD3 LYS A 74 6.801 -6.516 0.541 1.00 50.00 H new ATOM 0 HE2 LYS A 74 7.113 -7.200 -1.807 1.00 50.00 H new ATOM 0 HE3 LYS A 74 8.627 -7.995 -1.422 1.00 50.00 H new ATOM 0 HZ1 LYS A 74 6.809 -9.586 -1.543 1.00 50.00 H new ATOM 0 HZ2 LYS A 74 7.422 -9.524 0.039 1.00 50.00 H new ATOM 0 HZ3 LYS A 74 5.955 -8.754 -0.334 1.00 50.00 H new ATOM 782 N GLU A 75 10.268 -3.830 -2.719 1.00 12.50 N ATOM 783 CA GLU A 75 11.587 -4.016 -3.312 1.00 12.50 C ATOM 784 C GLU A 75 12.427 -2.745 -3.206 1.00 12.50 C ATOM 785 O GLU A 75 13.637 -2.818 -3.019 1.00 12.50 O ATOM 786 CB GLU A 75 11.439 -4.426 -4.781 1.00 50.00 C ATOM 787 CG GLU A 75 10.749 -5.793 -4.865 1.00 50.00 C ATOM 788 CD GLU A 75 11.599 -6.861 -4.178 1.00 50.00 C ATOM 789 OE1 GLU A 75 12.793 -6.893 -4.426 1.00 50.00 O ATOM 790 OE2 GLU A 75 11.042 -7.633 -3.414 1.00 50.00 O ATOM 0 H GLU A 75 9.490 -3.988 -3.359 1.00 12.50 H new ATOM 0 HA GLU A 75 12.101 -4.805 -2.762 1.00 12.50 H new ATOM 0 HB2 GLU A 75 10.857 -3.679 -5.321 1.00 50.00 H new ATOM 0 HB3 GLU A 75 12.418 -4.472 -5.257 1.00 50.00 H new ATOM 0 HG2 GLU A 75 9.767 -5.742 -4.394 1.00 50.00 H new ATOM 0 HG3 GLU A 75 10.588 -6.063 -5.909 1.00 50.00 H new ATOM 797 N ILE A 76 11.783 -1.584 -3.317 1.00 16.66 N ATOM 798 CA ILE A 76 12.496 -0.309 -3.224 1.00 16.66 C ATOM 799 C ILE A 76 13.139 -0.157 -1.845 1.00 16.66 C ATOM 800 O ILE A 76 14.308 0.217 -1.736 1.00 16.66 O ATOM 801 CB ILE A 76 11.533 0.860 -3.473 1.00 50.00 C ATOM 802 CG1 ILE A 76 10.906 0.725 -4.868 1.00 50.00 C ATOM 803 CG2 ILE A 76 12.298 2.187 -3.389 1.00 50.00 C ATOM 804 CD1 ILE A 76 9.676 1.632 -4.970 1.00 50.00 C ATOM 0 H ILE A 76 10.778 -1.499 -3.470 1.00 16.66 H new ATOM 0 HA ILE A 76 13.277 -0.298 -3.985 1.00 16.66 H new ATOM 0 HB ILE A 76 10.748 0.843 -2.717 1.00 50.00 H new ATOM 0 HG12 ILE A 76 11.634 0.996 -5.633 1.00 50.00 H new ATOM 0 HG13 ILE A 76 10.622 -0.311 -5.051 1.00 50.00 H new ATOM 0 HG21 ILE A 76 11.611 3.015 -3.566 1.00 50.00 H new ATOM 0 HG22 ILE A 76 12.742 2.289 -2.399 1.00 50.00 H new ATOM 0 HG23 ILE A 76 13.086 2.201 -4.142 1.00 50.00 H new ATOM 0 HD11 ILE A 76 9.233 1.534 -5.961 1.00 50.00 H new ATOM 0 HD12 ILE A 76 8.945 1.340 -4.216 1.00 50.00 H new ATOM 0 HD13 ILE A 76 9.973 2.668 -4.806 1.00 50.00 H new ATOM 816 N ALA A 77 12.369 -0.449 -0.797 1.00 50.00 N ATOM 817 CA ALA A 77 12.875 -0.342 0.570 1.00 50.00 C ATOM 818 C ALA A 77 13.939 -1.398 0.833 1.00 50.00 C ATOM 819 O ALA A 77 14.902 -1.152 1.561 1.00 50.00 O ATOM 820 CB ALA A 77 11.734 -0.518 1.572 1.00 50.00 C ATOM 0 H ALA A 77 11.400 -0.759 -0.868 1.00 50.00 H new ATOM 0 HA ALA A 77 13.316 0.647 0.690 1.00 50.00 H new ATOM 0 HB1 ALA A 77 12.125 -0.436 2.586 1.00 50.00 H new ATOM 0 HB2 ALA A 77 10.984 0.256 1.409 1.00 50.00 H new ATOM 0 HB3 ALA A 77 11.279 -1.499 1.437 1.00 50.00 H new ATOM 826 N ASN A 78 13.754 -2.574 0.240 1.00 50.00 N ATOM 827 CA ASN A 78 14.703 -3.668 0.414 1.00 50.00 C ATOM 828 C ASN A 78 15.903 -3.482 -0.509 1.00 50.00 C ATOM 829 O ASN A 78 17.010 -3.924 -0.197 1.00 50.00 O ATOM 830 CB ASN A 78 14.016 -5.005 0.113 1.00 50.00 C ATOM 831 CG ASN A 78 14.815 -6.164 0.708 1.00 50.00 C ATOM 832 OD1 ASN A 78 15.959 -5.987 1.128 1.00 50.00 O ATOM 833 ND2 ASN A 78 14.275 -7.352 0.765 1.00 50.00 N ATOM 0 H ASN A 78 12.960 -2.793 -0.362 1.00 50.00 H new ATOM 0 HA ASN A 78 15.053 -3.668 1.446 1.00 50.00 H new ATOM 0 HB2 ASN A 78 13.007 -5.003 0.524 1.00 50.00 H new ATOM 0 HB3 ASN A 78 13.921 -5.137 -0.965 1.00 50.00 H new ATOM 0 HD21 ASN A 78 14.801 -8.133 1.157 1.00 50.00 H new ATOM 0 HD22 ASN A 78 13.327 -7.499 0.417 1.00 50.00 H new