USER MOD reduce.3.24.130724 H: found=0, std=0, add=271, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 273 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 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 1.2: A 34 LYS NZ :NH3+ -132:sc= 0 (180deg=0) USER MOD Single : A 4 THR OG1 : rot 28:sc= 0.0334 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 ASN : amide:sc= -0.812 X(o=-0.81,f=-0.78) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 GLN : amide:sc= -0.528 X(o=-0.53,f=-0.52) USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 HIS :FLIP no HD1:sc= -2.82 F(o=-5.5!,f=-2.8) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 TYR OH : rot 30:sc= -0.783 USER MOD Single : A 25 ASN : amide:sc= -0.419 X(o=-0.42,f=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -141:sc= -0.209 (180deg=-0.986) USER MOD Single : A 30 ASN : amide:sc= 0 K(o=0,f=-2.5!) USER MOD ----------------------------------------------------------------- ATOM 1 N THR A 4 4.881 -5.053 -4.549 1.00 0.00 N ATOM 2 CA THR A 4 4.443 -4.288 -5.750 1.00 0.00 C ATOM 3 C THR A 4 5.208 -2.963 -5.822 1.00 0.00 C ATOM 4 O THR A 4 6.361 -2.925 -6.205 1.00 0.00 O ATOM 5 CB THR A 4 2.935 -4.024 -5.666 1.00 0.00 C ATOM 6 OG1 THR A 4 2.234 -5.257 -5.730 1.00 0.00 O ATOM 7 CG2 THR A 4 2.509 -3.130 -6.831 1.00 0.00 C ATOM 0 HA THR A 4 4.653 -4.867 -6.649 1.00 0.00 H new ATOM 0 HB THR A 4 2.704 -3.526 -4.724 1.00 0.00 H new ATOM 0 HG1 THR A 4 2.799 -5.974 -5.373 1.00 0.00 H new ATOM 0 HG21 THR A 4 1.437 -2.942 -6.772 1.00 0.00 H new ATOM 0 HG22 THR A 4 3.047 -2.183 -6.779 1.00 0.00 H new ATOM 0 HG23 THR A 4 2.739 -3.627 -7.774 1.00 0.00 H new ATOM 17 N ILE A 5 4.581 -1.879 -5.463 1.00 0.00 N ATOM 18 CA ILE A 5 5.276 -0.562 -5.518 1.00 0.00 C ATOM 19 C ILE A 5 6.489 -0.587 -4.588 1.00 0.00 C ATOM 20 O ILE A 5 7.020 -1.631 -4.263 1.00 0.00 O ATOM 21 CB ILE A 5 4.297 0.548 -5.098 1.00 0.00 C ATOM 22 CG1 ILE A 5 4.683 1.864 -5.779 1.00 0.00 C ATOM 23 CG2 ILE A 5 4.300 0.738 -3.578 1.00 0.00 C ATOM 24 CD1 ILE A 5 3.496 2.382 -6.594 1.00 0.00 C ATOM 0 H ILE A 5 3.616 -1.847 -5.133 1.00 0.00 H new ATOM 0 HA ILE A 5 5.618 -0.364 -6.534 1.00 0.00 H new ATOM 0 HB ILE A 5 3.294 0.253 -5.407 1.00 0.00 H new ATOM 0 HG12 ILE A 5 4.974 2.601 -5.031 1.00 0.00 H new ATOM 0 HG13 ILE A 5 5.545 1.711 -6.428 1.00 0.00 H new ATOM 0 HG21 ILE A 5 3.599 1.528 -3.309 1.00 0.00 H new ATOM 0 HG22 ILE A 5 4.001 -0.192 -3.094 1.00 0.00 H new ATOM 0 HG23 ILE A 5 5.302 1.013 -3.248 1.00 0.00 H new ATOM 0 HD11 ILE A 5 3.769 3.319 -7.079 1.00 0.00 H new ATOM 0 HD12 ILE A 5 3.226 1.646 -7.351 1.00 0.00 H new ATOM 0 HD13 ILE A 5 2.646 2.550 -5.932 1.00 0.00 H new ATOM 36 N SER A 6 6.924 0.557 -4.161 1.00 0.00 N ATOM 37 CA SER A 6 8.103 0.622 -3.249 1.00 0.00 C ATOM 38 C SER A 6 7.783 1.551 -2.078 1.00 0.00 C ATOM 39 O SER A 6 7.802 2.759 -2.207 1.00 0.00 O ATOM 40 CB SER A 6 9.312 1.161 -4.014 1.00 0.00 C ATOM 41 OG SER A 6 10.386 0.237 -3.906 1.00 0.00 O ATOM 0 H SER A 6 6.515 1.460 -4.403 1.00 0.00 H new ATOM 0 HA SER A 6 8.330 -0.376 -2.873 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.054 1.316 -5.062 1.00 0.00 H new ATOM 0 HB3 SER A 6 9.609 2.130 -3.612 1.00 0.00 H new ATOM 0 HG SER A 6 11.162 0.579 -4.397 1.00 0.00 H new ATOM 47 N CYS A 7 7.480 0.998 -0.937 1.00 0.00 N ATOM 48 CA CYS A 7 7.149 1.852 0.237 1.00 0.00 C ATOM 49 C CYS A 7 7.668 1.198 1.519 1.00 0.00 C ATOM 50 O CYS A 7 8.360 0.200 1.486 1.00 0.00 O ATOM 51 CB CYS A 7 5.629 2.006 0.331 1.00 0.00 C ATOM 52 SG CYS A 7 4.873 0.373 0.533 1.00 0.00 S ATOM 0 H CYS A 7 7.447 -0.007 -0.767 1.00 0.00 H new ATOM 0 HA CYS A 7 7.617 2.829 0.117 1.00 0.00 H new ATOM 0 HB2 CYS A 7 5.368 2.647 1.173 1.00 0.00 H new ATOM 0 HB3 CYS A 7 5.245 2.489 -0.568 1.00 0.00 H new ATOM 57 N THR A 8 7.330 1.756 2.648 1.00 0.00 N ATOM 58 CA THR A 8 7.786 1.178 3.941 1.00 0.00 C ATOM 59 C THR A 8 6.630 1.238 4.940 1.00 0.00 C ATOM 60 O THR A 8 6.282 0.257 5.566 1.00 0.00 O ATOM 61 CB THR A 8 8.970 1.988 4.478 1.00 0.00 C ATOM 62 OG1 THR A 8 9.247 1.591 5.813 1.00 0.00 O ATOM 63 CG2 THR A 8 8.626 3.478 4.448 1.00 0.00 C ATOM 0 H THR A 8 6.753 2.593 2.730 1.00 0.00 H new ATOM 0 HA THR A 8 8.099 0.144 3.795 1.00 0.00 H new ATOM 0 HB THR A 8 9.846 1.807 3.856 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.005 2.107 6.157 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.469 4.054 4.830 1.00 0.00 H new ATOM 0 HG22 THR A 8 8.414 3.782 3.423 1.00 0.00 H new ATOM 0 HG23 THR A 8 7.750 3.662 5.069 1.00 0.00 H new ATOM 71 N ASN A 9 6.025 2.386 5.083 1.00 0.00 N ATOM 72 CA ASN A 9 4.882 2.516 6.028 1.00 0.00 C ATOM 73 C ASN A 9 3.579 2.222 5.280 1.00 0.00 C ATOM 74 O ASN A 9 3.475 2.438 4.089 1.00 0.00 O ATOM 75 CB ASN A 9 4.843 3.938 6.590 1.00 0.00 C ATOM 76 CG ASN A 9 6.243 4.344 7.055 1.00 0.00 C ATOM 77 OD1 ASN A 9 6.886 3.620 7.790 1.00 0.00 O ATOM 78 ND2 ASN A 9 6.748 5.478 6.655 1.00 0.00 N ATOM 0 H ASN A 9 6.274 3.240 4.585 1.00 0.00 H new ATOM 0 HA ASN A 9 5.000 1.809 6.849 1.00 0.00 H new ATOM 0 HB2 ASN A 9 4.486 4.631 5.828 1.00 0.00 H new ATOM 0 HB3 ASN A 9 4.142 3.992 7.423 1.00 0.00 H new ATOM 0 HD21 ASN A 9 7.681 5.756 6.959 1.00 0.00 H new ATOM 0 HD22 ASN A 9 6.210 6.087 6.038 1.00 0.00 H new ATOM 85 N GLU A 10 2.585 1.729 5.965 1.00 0.00 N ATOM 86 CA GLU A 10 1.294 1.422 5.285 1.00 0.00 C ATOM 87 C GLU A 10 0.656 2.720 4.782 1.00 0.00 C ATOM 88 O GLU A 10 -0.185 2.709 3.905 1.00 0.00 O ATOM 89 CB GLU A 10 0.345 0.728 6.270 1.00 0.00 C ATOM 90 CG GLU A 10 -0.139 1.724 7.331 1.00 0.00 C ATOM 91 CD GLU A 10 0.931 1.880 8.413 1.00 0.00 C ATOM 92 OE1 GLU A 10 1.371 0.868 8.933 1.00 0.00 O ATOM 93 OE2 GLU A 10 1.291 3.009 8.703 1.00 0.00 O ATOM 0 H GLU A 10 2.610 1.525 6.964 1.00 0.00 H new ATOM 0 HA GLU A 10 1.480 0.761 4.439 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -0.509 0.314 5.733 1.00 0.00 H new ATOM 0 HB3 GLU A 10 0.855 -0.107 6.750 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -0.348 2.689 6.870 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -1.071 1.374 7.775 1.00 0.00 H new ATOM 100 N LYS A 11 1.046 3.835 5.335 1.00 0.00 N ATOM 101 CA LYS A 11 0.459 5.133 4.893 1.00 0.00 C ATOM 102 C LYS A 11 0.947 5.467 3.481 1.00 0.00 C ATOM 103 O LYS A 11 0.348 6.256 2.779 1.00 0.00 O ATOM 104 CB LYS A 11 0.897 6.239 5.858 1.00 0.00 C ATOM 105 CG LYS A 11 0.583 7.609 5.250 1.00 0.00 C ATOM 106 CD LYS A 11 -0.003 8.524 6.328 1.00 0.00 C ATOM 107 CE LYS A 11 1.123 9.308 7.003 1.00 0.00 C ATOM 108 NZ LYS A 11 1.332 8.791 8.387 1.00 0.00 N ATOM 0 H LYS A 11 1.746 3.904 6.074 1.00 0.00 H new ATOM 0 HA LYS A 11 -0.628 5.057 4.889 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.382 6.127 6.812 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.965 6.156 6.060 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.489 8.051 4.836 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.123 7.500 4.427 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.723 9.211 5.884 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -0.542 7.932 7.068 1.00 0.00 H new ATOM 0 HE2 LYS A 11 2.043 9.213 6.426 1.00 0.00 H new ATOM 0 HE3 LYS A 11 0.874 10.369 7.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.098 9.325 8.845 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.456 8.903 8.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.588 7.784 8.346 1.00 0.00 H new ATOM 122 N GLN A 12 2.030 4.877 3.060 1.00 0.00 N ATOM 123 CA GLN A 12 2.556 5.167 1.696 1.00 0.00 C ATOM 124 C GLN A 12 1.575 4.649 0.640 1.00 0.00 C ATOM 125 O GLN A 12 1.447 5.215 -0.428 1.00 0.00 O ATOM 126 CB GLN A 12 3.909 4.477 1.515 1.00 0.00 C ATOM 127 CG GLN A 12 5.015 5.347 2.114 1.00 0.00 C ATOM 128 CD GLN A 12 4.990 6.729 1.460 1.00 0.00 C ATOM 129 OE1 GLN A 12 5.264 6.863 0.284 1.00 0.00 O ATOM 130 NE2 GLN A 12 4.673 7.771 2.179 1.00 0.00 N ATOM 0 H GLN A 12 2.575 4.206 3.601 1.00 0.00 H new ATOM 0 HA GLN A 12 2.675 6.244 1.578 1.00 0.00 H new ATOM 0 HB2 GLN A 12 3.898 3.501 2.000 1.00 0.00 H new ATOM 0 HB3 GLN A 12 4.102 4.305 0.456 1.00 0.00 H new ATOM 0 HG2 GLN A 12 4.875 5.440 3.191 1.00 0.00 H new ATOM 0 HG3 GLN A 12 5.986 4.877 1.958 1.00 0.00 H new ATOM 0 HE21 GLN A 12 4.443 7.658 3.166 1.00 0.00 H new ATOM 0 HE22 GLN A 12 4.655 8.698 1.754 1.00 0.00 H new ATOM 139 N CYS A 13 0.889 3.574 0.920 1.00 0.00 N ATOM 140 CA CYS A 13 -0.072 3.024 -0.080 1.00 0.00 C ATOM 141 C CYS A 13 -1.503 3.412 0.305 1.00 0.00 C ATOM 142 O CYS A 13 -2.458 2.965 -0.299 1.00 0.00 O ATOM 143 CB CYS A 13 0.049 1.500 -0.116 1.00 0.00 C ATOM 144 SG CYS A 13 0.703 0.988 -1.724 1.00 0.00 S ATOM 0 H CYS A 13 0.952 3.054 1.795 1.00 0.00 H new ATOM 0 HA CYS A 13 0.159 3.434 -1.063 1.00 0.00 H new ATOM 0 HB2 CYS A 13 0.707 1.157 0.683 1.00 0.00 H new ATOM 0 HB3 CYS A 13 -0.925 1.042 0.055 1.00 0.00 H new ATOM 149 N TYR A 14 -1.662 4.239 1.301 1.00 0.00 N ATOM 150 CA TYR A 14 -3.034 4.649 1.716 1.00 0.00 C ATOM 151 C TYR A 14 -3.685 5.508 0.622 1.00 0.00 C ATOM 152 O TYR A 14 -4.778 5.215 0.181 1.00 0.00 O ATOM 153 CB TYR A 14 -2.959 5.448 3.020 1.00 0.00 C ATOM 154 CG TYR A 14 -3.350 4.565 4.179 1.00 0.00 C ATOM 155 CD1 TYR A 14 -2.886 3.246 4.245 1.00 0.00 C ATOM 156 CD2 TYR A 14 -4.181 5.066 5.188 1.00 0.00 C ATOM 157 CE1 TYR A 14 -3.252 2.429 5.321 1.00 0.00 C ATOM 158 CE2 TYR A 14 -4.548 4.248 6.264 1.00 0.00 C ATOM 159 CZ TYR A 14 -4.083 2.929 6.331 1.00 0.00 C ATOM 160 OH TYR A 14 -4.445 2.123 7.391 1.00 0.00 O ATOM 0 H TYR A 14 -0.903 4.648 1.845 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.639 3.755 1.870 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.949 5.831 3.166 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.622 6.311 2.968 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.246 2.859 3.466 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.539 6.084 5.137 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -2.893 1.412 5.372 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.190 4.635 7.042 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.023 2.626 8.002 1.00 0.00 H new ATOM 170 N PRO A 15 -2.997 6.546 0.220 1.00 0.00 N ATOM 171 CA PRO A 15 -3.489 7.471 -0.818 1.00 0.00 C ATOM 172 C PRO A 15 -3.297 6.871 -2.214 1.00 0.00 C ATOM 173 O PRO A 15 -4.116 7.048 -3.095 1.00 0.00 O ATOM 174 CB PRO A 15 -2.608 8.710 -0.638 1.00 0.00 C ATOM 175 CG PRO A 15 -1.320 8.227 0.069 1.00 0.00 C ATOM 176 CD PRO A 15 -1.667 6.896 0.760 1.00 0.00 C ATOM 0 HA PRO A 15 -4.553 7.687 -0.725 1.00 0.00 H new ATOM 0 HB2 PRO A 15 -2.376 9.165 -1.601 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -3.118 9.467 -0.042 1.00 0.00 H new ATOM 0 HG2 PRO A 15 -0.512 8.091 -0.650 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.979 8.963 0.797 1.00 0.00 H new ATOM 0 HD2 PRO A 15 -0.930 6.126 0.534 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -1.693 7.005 1.844 1.00 0.00 H new ATOM 184 N HIS A 16 -2.217 6.171 -2.425 1.00 0.00 N ATOM 185 CA HIS A 16 -1.965 5.568 -3.763 1.00 0.00 C ATOM 186 C HIS A 16 -3.099 4.587 -4.099 1.00 0.00 C ATOM 187 O HIS A 16 -3.694 4.648 -5.159 1.00 0.00 O ATOM 188 CB HIS A 16 -0.591 4.860 -3.733 1.00 0.00 C ATOM 189 CG HIS A 16 -0.663 3.475 -4.328 1.00 0.00 C ATOM 190 ND1 HIS A 16 -1.120 2.285 -3.821 1.00 0.00 N flip ATOM 191 CD2 HIS A 16 -0.213 3.194 -5.608 1.00 0.00 C flip ATOM 192 CE1 HIS A 16 -0.958 1.278 -4.768 1.00 0.00 C flip ATOM 193 NE2 HIS A 16 -0.407 1.879 -5.826 1.00 0.00 N flip ATOM 0 H HIS A 16 -1.496 5.990 -1.726 1.00 0.00 H new ATOM 0 HA HIS A 16 -1.945 6.334 -4.538 1.00 0.00 H new ATOM 0 HB2 HIS A 16 0.137 5.455 -4.284 1.00 0.00 H new ATOM 0 HB3 HIS A 16 -0.237 4.796 -2.704 1.00 0.00 H new ATOM 0 HD2 HIS A 16 0.215 3.900 -6.304 1.00 0.00 H new ATOM 0 HE1 HIS A 16 -1.221 0.235 -4.669 1.00 0.00 H new ATOM 0 HE2 HIS A 16 -0.163 1.401 -6.693 1.00 0.00 H new ATOM 201 N CYS A 17 -3.400 3.683 -3.209 1.00 0.00 N ATOM 202 CA CYS A 17 -4.490 2.704 -3.487 1.00 0.00 C ATOM 203 C CYS A 17 -5.850 3.397 -3.396 1.00 0.00 C ATOM 204 O CYS A 17 -6.767 3.075 -4.122 1.00 0.00 O ATOM 205 CB CYS A 17 -4.429 1.563 -2.469 1.00 0.00 C ATOM 206 SG CYS A 17 -3.623 0.130 -3.224 1.00 0.00 S ATOM 0 H CYS A 17 -2.941 3.579 -2.304 1.00 0.00 H new ATOM 0 HA CYS A 17 -4.359 2.302 -4.492 1.00 0.00 H new ATOM 0 HB2 CYS A 17 -3.878 1.880 -1.583 1.00 0.00 H new ATOM 0 HB3 CYS A 17 -5.434 1.298 -2.141 1.00 0.00 H new ATOM 211 N LYS A 18 -5.993 4.346 -2.516 1.00 0.00 N ATOM 212 CA LYS A 18 -7.302 5.046 -2.395 1.00 0.00 C ATOM 213 C LYS A 18 -7.657 5.693 -3.736 1.00 0.00 C ATOM 214 O LYS A 18 -8.802 5.720 -4.139 1.00 0.00 O ATOM 215 CB LYS A 18 -7.207 6.125 -1.316 1.00 0.00 C ATOM 216 CG LYS A 18 -8.609 6.637 -0.982 1.00 0.00 C ATOM 217 CD LYS A 18 -8.761 8.076 -1.478 1.00 0.00 C ATOM 218 CE LYS A 18 -7.846 8.995 -0.665 1.00 0.00 C ATOM 219 NZ LYS A 18 -8.389 10.381 -0.687 1.00 0.00 N ATOM 0 H LYS A 18 -5.265 4.667 -1.878 1.00 0.00 H new ATOM 0 HA LYS A 18 -8.075 4.328 -2.121 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -6.734 5.719 -0.422 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -6.581 6.947 -1.663 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -9.361 6.000 -1.448 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -8.777 6.593 0.094 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.507 8.136 -2.536 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -9.798 8.398 -1.380 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -7.773 8.638 0.362 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -6.838 8.981 -1.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -7.768 11.006 -0.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.436 10.720 -1.669 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -9.343 10.387 -0.272 1.00 0.00 H new ATOM 233 N LYS A 19 -6.683 6.217 -4.429 1.00 0.00 N ATOM 234 CA LYS A 19 -6.966 6.865 -5.740 1.00 0.00 C ATOM 235 C LYS A 19 -7.091 5.799 -6.834 1.00 0.00 C ATOM 236 O LYS A 19 -7.747 6.002 -7.837 1.00 0.00 O ATOM 237 CB LYS A 19 -5.825 7.821 -6.093 1.00 0.00 C ATOM 238 CG LYS A 19 -6.265 8.742 -7.234 1.00 0.00 C ATOM 239 CD LYS A 19 -6.328 10.185 -6.729 1.00 0.00 C ATOM 240 CE LYS A 19 -6.836 11.096 -7.849 1.00 0.00 C ATOM 241 NZ LYS A 19 -5.677 11.641 -8.611 1.00 0.00 N ATOM 0 H LYS A 19 -5.704 6.224 -4.144 1.00 0.00 H new ATOM 0 HA LYS A 19 -7.902 7.419 -5.669 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -5.549 8.412 -5.220 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -4.941 7.256 -6.388 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -5.565 8.667 -8.067 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -7.241 8.434 -7.609 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -6.989 10.250 -5.865 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -5.341 10.510 -6.401 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -7.493 10.538 -8.516 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -7.425 11.912 -7.430 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -6.022 12.260 -9.372 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -5.066 12.187 -7.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -5.133 10.856 -9.023 1.00 0.00 H new ATOM 255 N GLU A 20 -6.460 4.670 -6.658 1.00 0.00 N ATOM 256 CA GLU A 20 -6.538 3.605 -7.699 1.00 0.00 C ATOM 257 C GLU A 20 -7.905 2.917 -7.649 1.00 0.00 C ATOM 258 O GLU A 20 -8.671 2.974 -8.591 1.00 0.00 O ATOM 259 CB GLU A 20 -5.437 2.571 -7.453 1.00 0.00 C ATOM 260 CG GLU A 20 -5.545 1.456 -8.494 1.00 0.00 C ATOM 261 CD GLU A 20 -4.279 0.599 -8.460 1.00 0.00 C ATOM 262 OE1 GLU A 20 -3.451 0.832 -7.595 1.00 0.00 O ATOM 263 OE2 GLU A 20 -4.158 -0.277 -9.300 1.00 0.00 O ATOM 0 H GLU A 20 -5.895 4.439 -5.841 1.00 0.00 H new ATOM 0 HA GLU A 20 -6.405 4.058 -8.681 1.00 0.00 H new ATOM 0 HB2 GLU A 20 -4.457 3.045 -7.513 1.00 0.00 H new ATOM 0 HB3 GLU A 20 -5.530 2.157 -6.449 1.00 0.00 H new ATOM 0 HG2 GLU A 20 -6.420 0.839 -8.291 1.00 0.00 H new ATOM 0 HG3 GLU A 20 -5.680 1.884 -9.487 1.00 0.00 H new ATOM 270 N THR A 21 -8.215 2.261 -6.566 1.00 0.00 N ATOM 271 CA THR A 21 -9.529 1.562 -6.472 1.00 0.00 C ATOM 272 C THR A 21 -10.417 2.248 -5.429 1.00 0.00 C ATOM 273 O THR A 21 -11.629 2.220 -5.521 1.00 0.00 O ATOM 274 CB THR A 21 -9.301 0.103 -6.069 1.00 0.00 C ATOM 275 OG1 THR A 21 -10.540 -0.593 -6.093 1.00 0.00 O ATOM 276 CG2 THR A 21 -8.708 0.042 -4.660 1.00 0.00 C ATOM 0 H THR A 21 -7.618 2.178 -5.743 1.00 0.00 H new ATOM 0 HA THR A 21 -10.025 1.602 -7.442 1.00 0.00 H new ATOM 0 HB THR A 21 -8.608 -0.361 -6.771 1.00 0.00 H new ATOM 0 HG1 THR A 21 -10.395 -1.528 -5.837 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.547 -0.998 -4.378 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.757 0.574 -4.642 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.397 0.507 -3.955 1.00 0.00 H new ATOM 284 N GLY A 22 -9.833 2.862 -4.438 1.00 0.00 N ATOM 285 CA GLY A 22 -10.659 3.544 -3.399 1.00 0.00 C ATOM 286 C GLY A 22 -10.489 2.831 -2.056 1.00 0.00 C ATOM 287 O GLY A 22 -11.325 2.930 -1.181 1.00 0.00 O ATOM 0 H GLY A 22 -8.824 2.922 -4.301 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -10.358 4.588 -3.308 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -11.708 3.539 -3.694 1.00 0.00 H new ATOM 291 N TYR A 23 -9.413 2.113 -1.885 1.00 0.00 N ATOM 292 CA TYR A 23 -9.194 1.397 -0.598 1.00 0.00 C ATOM 293 C TYR A 23 -7.824 1.783 -0.027 1.00 0.00 C ATOM 294 O TYR A 23 -6.805 1.370 -0.545 1.00 0.00 O ATOM 295 CB TYR A 23 -9.230 -0.112 -0.845 1.00 0.00 C ATOM 296 CG TYR A 23 -10.629 -0.630 -0.602 1.00 0.00 C ATOM 297 CD1 TYR A 23 -11.594 -0.546 -1.613 1.00 0.00 C ATOM 298 CD2 TYR A 23 -10.958 -1.194 0.636 1.00 0.00 C ATOM 299 CE1 TYR A 23 -12.889 -1.026 -1.385 1.00 0.00 C ATOM 300 CE2 TYR A 23 -12.254 -1.674 0.864 1.00 0.00 C ATOM 301 CZ TYR A 23 -13.219 -1.590 -0.147 1.00 0.00 C ATOM 302 OH TYR A 23 -14.496 -2.065 0.078 1.00 0.00 O ATOM 0 H TYR A 23 -8.677 1.992 -2.581 1.00 0.00 H new ATOM 0 HA TYR A 23 -9.976 1.672 0.109 1.00 0.00 H new ATOM 0 HB2 TYR A 23 -8.922 -0.331 -1.867 1.00 0.00 H new ATOM 0 HB3 TYR A 23 -8.524 -0.616 -0.185 1.00 0.00 H new ATOM 0 HD1 TYR A 23 -11.339 -0.111 -2.568 1.00 0.00 H new ATOM 0 HD2 TYR A 23 -10.213 -1.259 1.415 1.00 0.00 H new ATOM 0 HE1 TYR A 23 -13.634 -0.961 -2.164 1.00 0.00 H new ATOM 0 HE2 TYR A 23 -12.509 -2.109 1.819 1.00 0.00 H new ATOM 0 HH TYR A 23 -14.882 -2.379 -0.766 1.00 0.00 H new ATOM 312 N PRO A 24 -7.835 2.566 1.024 1.00 0.00 N ATOM 313 CA PRO A 24 -6.598 3.019 1.681 1.00 0.00 C ATOM 314 C PRO A 24 -6.005 1.895 2.535 1.00 0.00 C ATOM 315 O PRO A 24 -4.807 1.689 2.559 1.00 0.00 O ATOM 316 CB PRO A 24 -7.059 4.190 2.554 1.00 0.00 C ATOM 317 CG PRO A 24 -8.574 3.987 2.787 1.00 0.00 C ATOM 318 CD PRO A 24 -9.073 3.068 1.656 1.00 0.00 C ATOM 0 HA PRO A 24 -5.818 3.306 0.976 1.00 0.00 H new ATOM 0 HB2 PRO A 24 -6.519 4.206 3.501 1.00 0.00 H new ATOM 0 HB3 PRO A 24 -6.866 5.143 2.061 1.00 0.00 H new ATOM 0 HG2 PRO A 24 -8.759 3.537 3.762 1.00 0.00 H new ATOM 0 HG3 PRO A 24 -9.100 4.942 2.771 1.00 0.00 H new ATOM 0 HD2 PRO A 24 -9.681 2.251 2.045 1.00 0.00 H new ATOM 0 HD3 PRO A 24 -9.691 3.614 0.943 1.00 0.00 H new ATOM 326 N ASN A 25 -6.831 1.166 3.233 1.00 0.00 N ATOM 327 CA ASN A 25 -6.309 0.057 4.078 1.00 0.00 C ATOM 328 C ASN A 25 -5.298 -0.758 3.269 1.00 0.00 C ATOM 329 O ASN A 25 -5.661 -1.539 2.412 1.00 0.00 O ATOM 330 CB ASN A 25 -7.464 -0.848 4.510 1.00 0.00 C ATOM 331 CG ASN A 25 -7.078 -1.592 5.790 1.00 0.00 C ATOM 332 OD1 ASN A 25 -7.674 -1.386 6.829 1.00 0.00 O ATOM 333 ND2 ASN A 25 -6.099 -2.452 5.758 1.00 0.00 N ATOM 0 H ASN A 25 -7.843 1.290 3.255 1.00 0.00 H new ATOM 0 HA ASN A 25 -5.825 0.470 4.963 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -8.362 -0.254 4.679 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -7.697 -1.561 3.719 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -5.832 -2.953 6.606 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -5.600 -2.624 4.885 1.00 0.00 H new ATOM 340 N ALA A 26 -4.033 -0.580 3.528 1.00 0.00 N ATOM 341 CA ALA A 26 -3.002 -1.342 2.770 1.00 0.00 C ATOM 342 C ALA A 26 -1.815 -1.645 3.684 1.00 0.00 C ATOM 343 O ALA A 26 -1.811 -1.297 4.848 1.00 0.00 O ATOM 344 CB ALA A 26 -2.527 -0.509 1.578 1.00 0.00 C ATOM 0 H ALA A 26 -3.668 0.061 4.233 1.00 0.00 H new ATOM 0 HA ALA A 26 -3.433 -2.277 2.413 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -1.772 -1.066 1.023 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -3.373 -0.293 0.925 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -2.097 0.426 1.936 1.00 0.00 H new ATOM 350 N LYS A 27 -0.806 -2.291 3.166 1.00 0.00 N ATOM 351 CA LYS A 27 0.381 -2.617 4.007 1.00 0.00 C ATOM 352 C LYS A 27 1.662 -2.253 3.253 1.00 0.00 C ATOM 353 O LYS A 27 1.665 -2.101 2.048 1.00 0.00 O ATOM 354 CB LYS A 27 0.386 -4.115 4.322 1.00 0.00 C ATOM 355 CG LYS A 27 0.589 -4.321 5.824 1.00 0.00 C ATOM 356 CD LYS A 27 -0.710 -3.994 6.564 1.00 0.00 C ATOM 357 CE LYS A 27 -0.440 -3.936 8.068 1.00 0.00 C ATOM 358 NZ LYS A 27 -0.962 -2.652 8.615 1.00 0.00 N ATOM 0 H LYS A 27 -0.752 -2.607 2.198 1.00 0.00 H new ATOM 0 HA LYS A 27 0.333 -2.048 4.935 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -0.554 -4.567 4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 27 1.181 -4.612 3.766 1.00 0.00 H new ATOM 0 HG2 LYS A 27 0.885 -5.351 6.024 1.00 0.00 H new ATOM 0 HG3 LYS A 27 1.396 -3.682 6.184 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -1.108 -3.040 6.218 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -1.464 -4.751 6.348 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -0.919 -4.778 8.567 1.00 0.00 H new ATOM 0 HE3 LYS A 27 0.630 -4.018 8.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -0.779 -2.611 9.638 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -0.486 -1.856 8.146 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -1.986 -2.592 8.444 1.00 0.00 H new ATOM 372 N CYS A 28 2.753 -2.118 3.957 1.00 0.00 N ATOM 373 CA CYS A 28 4.040 -1.770 3.291 1.00 0.00 C ATOM 374 C CYS A 28 5.173 -2.552 3.960 1.00 0.00 C ATOM 375 O CYS A 28 5.851 -2.050 4.834 1.00 0.00 O ATOM 376 CB CYS A 28 4.303 -0.270 3.434 1.00 0.00 C ATOM 377 SG CYS A 28 3.553 0.614 2.042 1.00 0.00 S ATOM 0 H CYS A 28 2.808 -2.234 4.969 1.00 0.00 H new ATOM 0 HA CYS A 28 3.987 -2.026 2.233 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.889 0.094 4.374 1.00 0.00 H new ATOM 0 HB3 CYS A 28 5.376 -0.080 3.463 1.00 0.00 H new ATOM 382 N MET A 29 5.377 -3.779 3.565 1.00 0.00 N ATOM 383 CA MET A 29 6.458 -4.590 4.192 1.00 0.00 C ATOM 384 C MET A 29 7.572 -4.858 3.176 1.00 0.00 C ATOM 385 O MET A 29 7.320 -5.237 2.048 1.00 0.00 O ATOM 386 CB MET A 29 5.877 -5.921 4.672 1.00 0.00 C ATOM 387 CG MET A 29 6.882 -6.620 5.589 1.00 0.00 C ATOM 388 SD MET A 29 5.992 -7.553 6.858 1.00 0.00 S ATOM 389 CE MET A 29 5.384 -6.132 7.799 1.00 0.00 C ATOM 0 H MET A 29 4.843 -4.254 2.837 1.00 0.00 H new ATOM 0 HA MET A 29 6.873 -4.041 5.037 1.00 0.00 H new ATOM 0 HB2 MET A 29 4.942 -5.750 5.205 1.00 0.00 H new ATOM 0 HB3 MET A 29 5.645 -6.557 3.818 1.00 0.00 H new ATOM 0 HG2 MET A 29 7.516 -7.289 5.008 1.00 0.00 H new ATOM 0 HG3 MET A 29 7.538 -5.885 6.056 1.00 0.00 H new ATOM 0 HE1 MET A 29 5.434 -6.353 8.865 1.00 0.00 H new ATOM 0 HE2 MET A 29 6.001 -5.260 7.580 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.351 -5.925 7.519 1.00 0.00 H new ATOM 399 N ASN A 30 8.801 -4.669 3.577 1.00 0.00 N ATOM 400 CA ASN A 30 9.950 -4.915 2.657 1.00 0.00 C ATOM 401 C ASN A 30 9.606 -4.438 1.243 1.00 0.00 C ATOM 402 O ASN A 30 9.695 -5.183 0.289 1.00 0.00 O ATOM 403 CB ASN A 30 10.264 -6.412 2.630 1.00 0.00 C ATOM 404 CG ASN A 30 10.834 -6.836 3.985 1.00 0.00 C ATOM 405 OD1 ASN A 30 10.095 -7.182 4.886 1.00 0.00 O ATOM 406 ND2 ASN A 30 12.126 -6.822 4.171 1.00 0.00 N ATOM 0 H ASN A 30 9.060 -4.352 4.511 1.00 0.00 H new ATOM 0 HA ASN A 30 10.819 -4.362 3.014 1.00 0.00 H new ATOM 0 HB2 ASN A 30 9.361 -6.980 2.409 1.00 0.00 H new ATOM 0 HB3 ASN A 30 10.980 -6.630 1.837 1.00 0.00 H new ATOM 0 HD21 ASN A 30 12.515 -7.101 5.072 1.00 0.00 H new ATOM 0 HD22 ASN A 30 12.747 -6.532 3.416 1.00 0.00 H new ATOM 413 N ARG A 31 9.220 -3.200 1.103 1.00 0.00 N ATOM 414 CA ARG A 31 8.877 -2.674 -0.249 1.00 0.00 C ATOM 415 C ARG A 31 7.801 -3.551 -0.892 1.00 0.00 C ATOM 416 O ARG A 31 7.928 -3.979 -2.022 1.00 0.00 O ATOM 417 CB ARG A 31 10.128 -2.676 -1.131 1.00 0.00 C ATOM 418 CG ARG A 31 11.297 -2.040 -0.370 1.00 0.00 C ATOM 419 CD ARG A 31 10.823 -0.763 0.327 1.00 0.00 C ATOM 420 NE ARG A 31 11.928 0.237 0.348 1.00 0.00 N ATOM 421 CZ ARG A 31 12.021 1.129 -0.601 1.00 0.00 C ATOM 422 NH1 ARG A 31 10.943 1.687 -1.082 1.00 0.00 N ATOM 423 NH2 ARG A 31 13.193 1.464 -1.065 1.00 0.00 N ATOM 0 H ARG A 31 9.127 -2.530 1.866 1.00 0.00 H new ATOM 0 HA ARG A 31 8.499 -1.656 -0.151 1.00 0.00 H new ATOM 0 HB2 ARG A 31 10.381 -3.697 -1.418 1.00 0.00 H new ATOM 0 HB3 ARG A 31 9.937 -2.124 -2.051 1.00 0.00 H new ATOM 0 HG2 ARG A 31 11.691 -2.742 0.365 1.00 0.00 H new ATOM 0 HG3 ARG A 31 12.110 -1.810 -1.059 1.00 0.00 H new ATOM 0 HD2 ARG A 31 9.958 -0.353 -0.194 1.00 0.00 H new ATOM 0 HD3 ARG A 31 10.505 -0.989 1.345 1.00 0.00 H new ATOM 0 HE ARG A 31 12.612 0.225 1.104 1.00 0.00 H new ATOM 0 HH11 ARG A 31 10.027 1.426 -0.716 1.00 0.00 H new ATOM 0 HH12 ARG A 31 11.017 2.384 -1.823 1.00 0.00 H new ATOM 0 HH21 ARG A 31 14.035 1.029 -0.687 1.00 0.00 H new ATOM 0 HH22 ARG A 31 13.268 2.161 -1.806 1.00 0.00 H new ATOM 437 N LYS A 32 6.737 -3.817 -0.185 1.00 0.00 N ATOM 438 CA LYS A 32 5.651 -4.657 -0.763 1.00 0.00 C ATOM 439 C LYS A 32 4.296 -4.073 -0.364 1.00 0.00 C ATOM 440 O LYS A 32 3.870 -4.183 0.769 1.00 0.00 O ATOM 441 CB LYS A 32 5.771 -6.089 -0.234 1.00 0.00 C ATOM 442 CG LYS A 32 5.674 -7.072 -1.403 1.00 0.00 C ATOM 443 CD LYS A 32 4.509 -8.037 -1.166 1.00 0.00 C ATOM 444 CE LYS A 32 3.311 -7.610 -2.017 1.00 0.00 C ATOM 445 NZ LYS A 32 2.552 -8.818 -2.448 1.00 0.00 N ATOM 0 H LYS A 32 6.573 -3.489 0.767 1.00 0.00 H new ATOM 0 HA LYS A 32 5.737 -4.669 -1.850 1.00 0.00 H new ATOM 0 HB2 LYS A 32 6.720 -6.218 0.286 1.00 0.00 H new ATOM 0 HB3 LYS A 32 4.981 -6.289 0.490 1.00 0.00 H new ATOM 0 HG2 LYS A 32 5.526 -6.529 -2.337 1.00 0.00 H new ATOM 0 HG3 LYS A 32 6.606 -7.628 -1.502 1.00 0.00 H new ATOM 0 HD2 LYS A 32 4.807 -9.054 -1.423 1.00 0.00 H new ATOM 0 HD3 LYS A 32 4.236 -8.042 -0.111 1.00 0.00 H new ATOM 0 HE2 LYS A 32 2.663 -6.945 -1.445 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.651 -7.051 -2.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 1.738 -8.528 -3.026 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 3.173 -9.436 -3.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.215 -9.334 -1.610 1.00 0.00 H new ATOM 459 N CYS A 33 3.618 -3.442 -1.284 1.00 0.00 N ATOM 460 CA CYS A 33 2.294 -2.841 -0.954 1.00 0.00 C ATOM 461 C CYS A 33 1.208 -3.919 -0.985 1.00 0.00 C ATOM 462 O CYS A 33 1.043 -4.623 -1.961 1.00 0.00 O ATOM 463 CB CYS A 33 1.957 -1.754 -1.976 1.00 0.00 C ATOM 464 SG CYS A 33 2.325 -0.128 -1.268 1.00 0.00 S ATOM 0 H CYS A 33 3.923 -3.317 -2.249 1.00 0.00 H new ATOM 0 HA CYS A 33 2.340 -2.406 0.044 1.00 0.00 H new ATOM 0 HB2 CYS A 33 2.535 -1.905 -2.888 1.00 0.00 H new ATOM 0 HB3 CYS A 33 0.904 -1.813 -2.252 1.00 0.00 H new ATOM 469 N LYS A 34 0.460 -4.043 0.076 1.00 0.00 N ATOM 470 CA LYS A 34 -0.624 -5.063 0.112 1.00 0.00 C ATOM 471 C LYS A 34 -1.959 -4.360 0.364 1.00 0.00 C ATOM 472 O LYS A 34 -2.345 -4.123 1.492 1.00 0.00 O ATOM 473 CB LYS A 34 -0.351 -6.065 1.237 1.00 0.00 C ATOM 474 CG LYS A 34 -0.259 -7.474 0.648 1.00 0.00 C ATOM 475 CD LYS A 34 0.055 -8.476 1.761 1.00 0.00 C ATOM 476 CE LYS A 34 -0.285 -9.889 1.286 1.00 0.00 C ATOM 477 NZ LYS A 34 0.825 -10.413 0.440 1.00 0.00 N ATOM 0 H LYS A 34 0.553 -3.480 0.922 1.00 0.00 H new ATOM 0 HA LYS A 34 -0.661 -5.595 -0.838 1.00 0.00 H new ATOM 0 HB2 LYS A 34 0.577 -5.811 1.748 1.00 0.00 H new ATOM 0 HB3 LYS A 34 -1.147 -6.020 1.980 1.00 0.00 H new ATOM 0 HG2 LYS A 34 -1.198 -7.738 0.162 1.00 0.00 H new ATOM 0 HG3 LYS A 34 0.517 -7.509 -0.117 1.00 0.00 H new ATOM 0 HD2 LYS A 34 1.109 -8.416 2.032 1.00 0.00 H new ATOM 0 HD3 LYS A 34 -0.519 -8.234 2.656 1.00 0.00 H new ATOM 0 HE2 LYS A 34 -0.443 -10.544 2.143 1.00 0.00 H new ATOM 0 HE3 LYS A 34 -1.215 -9.879 0.718 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 0.434 -10.820 -0.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 1.474 -9.637 0.200 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 1.343 -11.148 0.963 1.00 0.00 H new ATOM 491 N CYS A 35 -2.664 -4.017 -0.678 1.00 0.00 N ATOM 492 CA CYS A 35 -3.969 -3.321 -0.499 1.00 0.00 C ATOM 493 C CYS A 35 -5.091 -4.354 -0.389 1.00 0.00 C ATOM 494 O CYS A 35 -5.091 -5.362 -1.066 1.00 0.00 O ATOM 495 CB CYS A 35 -4.227 -2.412 -1.701 1.00 0.00 C ATOM 496 SG CYS A 35 -3.077 -1.016 -1.655 1.00 0.00 S ATOM 0 H CYS A 35 -2.393 -4.189 -1.646 1.00 0.00 H new ATOM 0 HA CYS A 35 -3.940 -2.723 0.412 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -4.101 -2.971 -2.628 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -5.255 -2.051 -1.684 1.00 0.00 H new ATOM 501 N PHE A 36 -6.050 -4.108 0.462 1.00 0.00 N ATOM 502 CA PHE A 36 -7.173 -5.072 0.619 1.00 0.00 C ATOM 503 C PHE A 36 -8.119 -4.953 -0.578 1.00 0.00 C ATOM 504 O PHE A 36 -8.319 -5.894 -1.319 1.00 0.00 O ATOM 505 CB PHE A 36 -7.938 -4.755 1.907 1.00 0.00 C ATOM 506 CG PHE A 36 -7.416 -5.618 3.033 1.00 0.00 C ATOM 507 CD1 PHE A 36 -6.069 -6.000 3.058 1.00 0.00 C ATOM 508 CD2 PHE A 36 -8.281 -6.033 4.053 1.00 0.00 C ATOM 509 CE1 PHE A 36 -5.588 -6.798 4.103 1.00 0.00 C ATOM 510 CE2 PHE A 36 -7.799 -6.832 5.098 1.00 0.00 C ATOM 511 CZ PHE A 36 -6.452 -7.214 5.122 1.00 0.00 C ATOM 0 H PHE A 36 -6.103 -3.280 1.055 1.00 0.00 H new ATOM 0 HA PHE A 36 -6.778 -6.087 0.670 1.00 0.00 H new ATOM 0 HB2 PHE A 36 -7.823 -3.701 2.160 1.00 0.00 H new ATOM 0 HB3 PHE A 36 -9.003 -4.934 1.762 1.00 0.00 H new ATOM 0 HD1 PHE A 36 -5.402 -5.679 2.272 1.00 0.00 H new ATOM 0 HD2 PHE A 36 -9.320 -5.737 4.034 1.00 0.00 H new ATOM 0 HE1 PHE A 36 -4.549 -7.093 4.123 1.00 0.00 H new ATOM 0 HE2 PHE A 36 -8.466 -7.153 5.885 1.00 0.00 H new ATOM 0 HZ PHE A 36 -6.080 -7.830 5.927 1.00 0.00 H new ATOM 521 N GLY A 37 -8.701 -3.802 -0.771 1.00 0.00 N ATOM 522 CA GLY A 37 -9.634 -3.621 -1.920 1.00 0.00 C ATOM 523 C GLY A 37 -10.781 -4.626 -1.812 1.00 0.00 C ATOM 524 O GLY A 37 -11.036 -5.391 -2.721 1.00 0.00 O ATOM 0 H GLY A 37 -8.571 -2.979 -0.183 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -10.027 -2.604 -1.926 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -9.101 -3.762 -2.860 1.00 0.00 H new ATOM 528 N ARG A 38 -11.479 -4.628 -0.710 1.00 0.00 N ATOM 529 CA ARG A 38 -12.611 -5.583 -0.548 1.00 0.00 C ATOM 530 C ARG A 38 -13.494 -5.544 -1.798 1.00 0.00 C ATOM 531 O ARG A 38 -13.589 -6.562 -2.462 1.00 0.00 O ATOM 532 CB ARG A 38 -13.442 -5.187 0.676 1.00 0.00 C ATOM 533 CG ARG A 38 -14.504 -6.256 0.938 1.00 0.00 C ATOM 534 CD ARG A 38 -13.829 -7.620 1.099 1.00 0.00 C ATOM 535 NE ARG A 38 -14.717 -8.523 1.883 1.00 0.00 N ATOM 536 CZ ARG A 38 -14.971 -8.261 3.136 1.00 0.00 C ATOM 537 NH1 ARG A 38 -14.186 -8.724 4.070 1.00 0.00 N ATOM 538 NH2 ARG A 38 -16.009 -7.536 3.454 1.00 0.00 N ATOM 539 OXT ARG A 38 -14.057 -4.497 -2.068 1.00 0.00 O ATOM 0 H ARG A 38 -11.315 -4.010 0.085 1.00 0.00 H new ATOM 0 HA ARG A 38 -12.219 -6.591 -0.411 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -12.797 -5.079 1.548 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -13.917 -4.220 0.509 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -15.069 -6.010 1.837 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -15.216 -6.286 0.113 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -13.624 -8.054 0.120 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -12.870 -7.506 1.605 1.00 0.00 H new ATOM 0 HE ARG A 38 -15.126 -9.346 1.441 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -13.375 -9.290 3.820 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -14.383 -8.520 5.050 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -16.622 -7.174 2.723 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -16.207 -7.331 4.433 1.00 0.00 H new TER 553 ARG A 38