USER MOD reduce.3.24.130724 H: found=0, std=0, add=330, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 313 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 6 CYS SG : rot 80:sc= 0.758 USER MOD Set 1.2: A 9 CYS SG : rot -92:sc= 0.182 USER MOD Set 1.3: A 39 CYS SG : rot 153:sc= 0.729 USER MOD Set 1.4: A 42 CYS SG : rot -42:sc= 0.871 USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 7 THR OG1 : rot -129:sc= -0.0413 USER MOD Single : A 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 TYR OH : rot 180:sc= -3.26! USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot 112:sc= 1.04 USER MOD Single : A 29 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ -146:sc= -1.57 (180deg=-3.15!) USER MOD Single : A 51 LYS NZ :NH3+ -160:sc=-0.00827 (180deg=-0.15) USER MOD Single : A 52 GLN : amide:sc=-0.00269 X(o=-0.0027,f=-0.047) USER MOD ----------------------------------------------------------------- ATOM 32 N ILE A 3 -4.877 7.554 -0.647 1.00 0.00 N ATOM 33 CA ILE A 3 -4.091 6.951 0.415 1.00 0.00 C ATOM 34 C ILE A 3 -4.818 5.712 0.942 1.00 0.00 C ATOM 35 O ILE A 3 -6.043 5.615 0.920 1.00 0.00 O ATOM 36 CB ILE A 3 -3.772 7.983 1.498 1.00 0.00 C ATOM 37 CG1 ILE A 3 -2.776 9.026 0.986 1.00 0.00 C ATOM 38 CG2 ILE A 3 -3.281 7.302 2.777 1.00 0.00 C ATOM 39 CD1 ILE A 3 -3.181 10.434 1.426 1.00 0.00 C ATOM 0 HA ILE A 3 -3.127 6.617 0.032 1.00 0.00 H new ATOM 0 HB ILE A 3 -4.692 8.511 1.747 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -1.779 8.797 1.362 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -2.725 8.982 -0.102 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -3.061 8.058 3.531 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -4.054 6.630 3.151 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -2.378 6.731 2.562 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -2.456 11.156 1.049 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -4.168 10.670 1.029 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -3.207 10.482 2.515 1.00 0.00 H new ATOM 51 N TYR A 4 -4.023 4.753 1.422 1.00 0.00 N ATOM 52 CA TYR A 4 -4.557 3.516 1.956 1.00 0.00 C ATOM 53 C TYR A 4 -3.825 3.149 3.238 1.00 0.00 C ATOM 54 O TYR A 4 -2.603 3.011 3.207 1.00 0.00 O ATOM 55 CB TYR A 4 -4.412 2.410 0.915 1.00 0.00 C ATOM 56 CG TYR A 4 -5.352 2.560 -0.259 1.00 0.00 C ATOM 57 CD1 TYR A 4 -5.043 3.451 -1.293 1.00 0.00 C ATOM 58 CD2 TYR A 4 -6.531 1.807 -0.312 1.00 0.00 C ATOM 59 CE1 TYR A 4 -5.913 3.590 -2.380 1.00 0.00 C ATOM 60 CE2 TYR A 4 -7.401 1.945 -1.400 1.00 0.00 C ATOM 61 CZ TYR A 4 -7.092 2.837 -2.434 1.00 0.00 C ATOM 62 OH TYR A 4 -7.940 2.972 -3.494 1.00 0.00 O ATOM 0 H TYR A 4 -3.005 4.818 1.448 1.00 0.00 H new ATOM 0 HA TYR A 4 -5.614 3.642 2.189 1.00 0.00 H new ATOM 0 HB2 TYR A 4 -3.385 2.399 0.549 1.00 0.00 H new ATOM 0 HB3 TYR A 4 -4.591 1.447 1.393 1.00 0.00 H new ATOM 0 HD1 TYR A 4 -4.133 4.031 -1.252 1.00 0.00 H new ATOM 0 HD2 TYR A 4 -6.769 1.120 0.486 1.00 0.00 H new ATOM 0 HE1 TYR A 4 -5.675 4.278 -3.177 1.00 0.00 H new ATOM 0 HE2 TYR A 4 -8.310 1.364 -1.442 1.00 0.00 H new ATOM 0 HH TYR A 4 -8.709 2.377 -3.375 1.00 0.00 H new ATOM 72 N VAL A 5 -4.569 2.999 4.325 1.00 0.00 N ATOM 73 CA VAL A 5 -3.969 2.648 5.600 1.00 0.00 C ATOM 74 C VAL A 5 -4.510 1.293 6.058 1.00 0.00 C ATOM 75 O VAL A 5 -5.671 0.969 5.814 1.00 0.00 O ATOM 76 CB VAL A 5 -4.213 3.765 6.618 1.00 0.00 C ATOM 77 CG1 VAL A 5 -5.692 3.841 7.003 1.00 0.00 C ATOM 78 CG2 VAL A 5 -3.333 3.580 7.856 1.00 0.00 C ATOM 0 H VAL A 5 -5.582 3.114 4.348 1.00 0.00 H new ATOM 0 HA VAL A 5 -2.888 2.549 5.499 1.00 0.00 H new ATOM 0 HB VAL A 5 -3.939 4.711 6.151 1.00 0.00 H new ATOM 0 HG11 VAL A 5 -5.839 4.642 7.727 1.00 0.00 H new ATOM 0 HG12 VAL A 5 -6.290 4.042 6.114 1.00 0.00 H new ATOM 0 HG13 VAL A 5 -6.003 2.893 7.443 1.00 0.00 H new ATOM 0 HG21 VAL A 5 -3.526 4.387 8.563 1.00 0.00 H new ATOM 0 HG22 VAL A 5 -3.562 2.623 8.325 1.00 0.00 H new ATOM 0 HG23 VAL A 5 -2.283 3.598 7.562 1.00 0.00 H new ATOM 88 N CYS A 6 -3.642 0.536 6.715 1.00 0.00 N ATOM 89 CA CYS A 6 -4.019 -0.777 7.210 1.00 0.00 C ATOM 90 C CYS A 6 -4.899 -0.590 8.447 1.00 0.00 C ATOM 91 O CYS A 6 -4.723 0.366 9.200 1.00 0.00 O ATOM 92 CB CYS A 6 -2.792 -1.642 7.507 1.00 0.00 C ATOM 93 SG CYS A 6 -3.163 -3.391 7.900 1.00 0.00 S ATOM 0 H CYS A 6 -2.679 0.807 6.916 1.00 0.00 H new ATOM 0 HA CYS A 6 -4.581 -1.310 6.444 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.126 -1.611 6.645 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -2.250 -1.203 8.344 1.00 0.00 H new ATOM 0 HG CYS A 6 -3.375 -4.048 6.798 1.00 0.00 H new ATOM 98 N THR A 7 -5.827 -1.520 8.619 1.00 0.00 N ATOM 99 CA THR A 7 -6.735 -1.470 9.752 1.00 0.00 C ATOM 100 C THR A 7 -6.308 -2.476 10.823 1.00 0.00 C ATOM 101 O THR A 7 -7.076 -2.783 11.733 1.00 0.00 O ATOM 102 CB THR A 7 -8.155 -1.703 9.231 1.00 0.00 C ATOM 103 OG1 THR A 7 -8.010 -2.768 8.296 1.00 0.00 O ATOM 104 CG2 THR A 7 -8.669 -0.534 8.389 1.00 0.00 C ATOM 0 H THR A 7 -5.970 -2.312 7.993 1.00 0.00 H new ATOM 0 HA THR A 7 -6.707 -0.495 10.238 1.00 0.00 H new ATOM 0 HB THR A 7 -8.828 -1.867 10.072 1.00 0.00 H new ATOM 0 HG1 THR A 7 -8.434 -2.519 7.448 1.00 0.00 H new ATOM 0 HG21 THR A 7 -9.680 -0.751 8.044 1.00 0.00 H new ATOM 0 HG22 THR A 7 -8.678 0.373 8.993 1.00 0.00 H new ATOM 0 HG23 THR A 7 -8.015 -0.390 7.529 1.00 0.00 H new ATOM 112 N VAL A 8 -5.083 -2.960 10.679 1.00 0.00 N ATOM 113 CA VAL A 8 -4.544 -3.925 11.622 1.00 0.00 C ATOM 114 C VAL A 8 -3.470 -3.250 12.478 1.00 0.00 C ATOM 115 O VAL A 8 -3.442 -3.423 13.695 1.00 0.00 O ATOM 116 CB VAL A 8 -4.027 -5.155 10.875 1.00 0.00 C ATOM 117 CG1 VAL A 8 -3.566 -6.238 11.853 1.00 0.00 C ATOM 118 CG2 VAL A 8 -5.087 -5.699 9.915 1.00 0.00 C ATOM 0 H VAL A 8 -4.448 -2.702 9.923 1.00 0.00 H new ATOM 0 HA VAL A 8 -5.325 -4.276 12.297 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.164 -4.849 10.283 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.203 -7.101 11.295 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -2.763 -5.846 12.478 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -4.403 -6.539 12.484 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -4.694 -6.573 9.396 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -5.977 -5.981 10.478 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -5.346 -4.931 9.186 1.00 0.00 H new ATOM 128 N CYS A 9 -2.613 -2.494 11.807 1.00 0.00 N ATOM 129 CA CYS A 9 -1.540 -1.793 12.491 1.00 0.00 C ATOM 130 C CYS A 9 -1.741 -0.290 12.284 1.00 0.00 C ATOM 131 O CYS A 9 -2.009 0.441 13.236 1.00 0.00 O ATOM 132 CB CYS A 9 -0.164 -2.256 12.009 1.00 0.00 C ATOM 133 SG CYS A 9 -0.068 -2.651 10.225 1.00 0.00 S ATOM 0 H CYS A 9 -2.640 -2.352 10.797 1.00 0.00 H new ATOM 0 HA CYS A 9 -1.574 -2.021 13.556 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.565 -1.477 12.234 1.00 0.00 H new ATOM 0 HB3 CYS A 9 0.127 -3.139 12.578 1.00 0.00 H new ATOM 0 HG CYS A 9 -0.311 -3.916 10.047 1.00 0.00 H new ATOM 138 N GLY A 10 -1.602 0.126 11.034 1.00 0.00 N ATOM 139 CA GLY A 10 -1.765 1.529 10.690 1.00 0.00 C ATOM 140 C GLY A 10 -0.563 2.041 9.894 1.00 0.00 C ATOM 141 O GLY A 10 0.170 2.931 10.318 1.00 0.00 O ATOM 0 H GLY A 10 -1.378 -0.483 10.247 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -2.676 1.660 10.105 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -1.882 2.119 11.599 1.00 0.00 H new ATOM 145 N TYR A 11 -0.376 1.450 8.712 1.00 0.00 N ATOM 146 CA TYR A 11 0.719 1.820 7.838 1.00 0.00 C ATOM 147 C TYR A 11 0.175 2.490 6.584 1.00 0.00 C ATOM 148 O TYR A 11 -0.079 1.795 5.602 1.00 0.00 O ATOM 149 CB TYR A 11 1.525 0.575 7.480 1.00 0.00 C ATOM 150 CG TYR A 11 2.358 0.735 6.230 1.00 0.00 C ATOM 151 CD1 TYR A 11 3.585 1.406 6.287 1.00 0.00 C ATOM 152 CD2 TYR A 11 1.902 0.212 5.014 1.00 0.00 C ATOM 153 CE1 TYR A 11 4.357 1.554 5.129 1.00 0.00 C ATOM 154 CE2 TYR A 11 2.674 0.359 3.855 1.00 0.00 C ATOM 155 CZ TYR A 11 3.901 1.030 3.913 1.00 0.00 C ATOM 156 OH TYR A 11 4.654 1.174 2.784 1.00 0.00 O ATOM 0 H TYR A 11 -0.976 0.711 8.345 1.00 0.00 H new ATOM 0 HA TYR A 11 1.374 2.527 8.348 1.00 0.00 H new ATOM 0 HB2 TYR A 11 2.180 0.324 8.314 1.00 0.00 H new ATOM 0 HB3 TYR A 11 0.842 -0.264 7.347 1.00 0.00 H new ATOM 0 HD1 TYR A 11 3.936 1.810 7.225 1.00 0.00 H new ATOM 0 HD2 TYR A 11 0.955 -0.305 4.970 1.00 0.00 H new ATOM 0 HE1 TYR A 11 5.304 2.072 5.173 1.00 0.00 H new ATOM 0 HE2 TYR A 11 2.323 -0.045 2.917 1.00 0.00 H new ATOM 0 HH TYR A 11 4.194 0.752 2.028 1.00 0.00 H new ATOM 166 N GLU A 12 0.010 3.804 6.638 1.00 0.00 N ATOM 167 CA GLU A 12 -0.503 4.540 5.495 1.00 0.00 C ATOM 168 C GLU A 12 0.372 4.289 4.265 1.00 0.00 C ATOM 169 O GLU A 12 1.472 4.820 4.126 1.00 0.00 O ATOM 170 CB GLU A 12 -0.596 6.036 5.804 1.00 0.00 C ATOM 171 CG GLU A 12 0.716 6.558 6.391 1.00 0.00 C ATOM 172 CD GLU A 12 0.519 7.048 7.827 1.00 0.00 C ATOM 173 OE1 GLU A 12 0.188 6.249 8.715 1.00 0.00 O ATOM 174 OE2 GLU A 12 0.723 8.309 8.005 1.00 0.00 O ATOM 0 H GLU A 12 0.222 4.377 7.455 1.00 0.00 H new ATOM 0 HA GLU A 12 -1.510 4.182 5.280 1.00 0.00 H new ATOM 0 HB2 GLU A 12 -0.834 6.585 4.893 1.00 0.00 H new ATOM 0 HB3 GLU A 12 -1.410 6.216 6.507 1.00 0.00 H new ATOM 0 HG2 GLU A 12 1.466 5.768 6.373 1.00 0.00 H new ATOM 0 HG3 GLU A 12 1.096 7.372 5.774 1.00 0.00 H new ATOM 181 N TYR A 13 -0.150 3.454 3.363 1.00 0.00 N ATOM 182 CA TYR A 13 0.554 3.112 2.144 1.00 0.00 C ATOM 183 C TYR A 13 0.559 4.304 1.198 1.00 0.00 C ATOM 184 O TYR A 13 -0.452 4.999 1.113 1.00 0.00 O ATOM 185 CB TYR A 13 -0.117 1.906 1.492 1.00 0.00 C ATOM 186 CG TYR A 13 0.467 1.545 0.147 1.00 0.00 C ATOM 187 CD1 TYR A 13 1.538 0.647 0.067 1.00 0.00 C ATOM 188 CD2 TYR A 13 -0.064 2.107 -1.020 1.00 0.00 C ATOM 189 CE1 TYR A 13 2.079 0.312 -1.180 1.00 0.00 C ATOM 190 CE2 TYR A 13 0.477 1.772 -2.267 1.00 0.00 C ATOM 191 CZ TYR A 13 1.548 0.874 -2.347 1.00 0.00 C ATOM 192 OH TYR A 13 2.075 0.548 -3.562 1.00 0.00 O ATOM 0 H TYR A 13 -1.061 3.006 3.463 1.00 0.00 H new ATOM 0 HA TYR A 13 1.588 2.855 2.376 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -0.031 1.048 2.159 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.181 2.112 1.374 1.00 0.00 H new ATOM 0 HD1 TYR A 13 1.947 0.213 0.967 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -0.891 2.799 -0.958 1.00 0.00 H new ATOM 0 HE1 TYR A 13 2.906 -0.380 -1.242 1.00 0.00 H new ATOM 0 HE2 TYR A 13 0.068 2.206 -3.167 1.00 0.00 H new ATOM 0 HH TYR A 13 1.590 1.025 -4.268 1.00 0.00 H new ATOM 202 N ASP A 14 1.674 4.515 0.515 1.00 0.00 N ATOM 203 CA ASP A 14 1.783 5.626 -0.416 1.00 0.00 C ATOM 204 C ASP A 14 2.264 5.104 -1.771 1.00 0.00 C ATOM 205 O ASP A 14 3.108 4.216 -1.867 1.00 0.00 O ATOM 206 CB ASP A 14 2.795 6.661 0.079 1.00 0.00 C ATOM 207 CG ASP A 14 2.186 7.974 0.576 1.00 0.00 C ATOM 208 OD1 ASP A 14 1.059 8.000 1.091 1.00 0.00 O ATOM 209 OD2 ASP A 14 2.930 9.015 0.415 1.00 0.00 O ATOM 0 H ASP A 14 2.510 3.936 0.587 1.00 0.00 H new ATOM 0 HA ASP A 14 0.802 6.093 -0.501 1.00 0.00 H new ATOM 0 HB2 ASP A 14 3.378 6.219 0.887 1.00 0.00 H new ATOM 0 HB3 ASP A 14 3.490 6.884 -0.731 1.00 0.00 H new ATOM 214 N PRO A 15 1.699 5.686 -2.832 1.00 0.00 N ATOM 215 CA PRO A 15 2.006 5.351 -4.206 1.00 0.00 C ATOM 216 C PRO A 15 3.196 6.173 -4.679 1.00 0.00 C ATOM 217 O PRO A 15 3.885 5.744 -5.604 1.00 0.00 O ATOM 218 CB PRO A 15 0.745 5.712 -4.988 1.00 0.00 C ATOM 219 CG PRO A 15 0.309 7.008 -4.205 1.00 0.00 C ATOM 220 CD PRO A 15 0.704 6.734 -2.756 1.00 0.00 C ATOM 0 HA PRO A 15 2.272 4.302 -4.338 1.00 0.00 H new ATOM 0 HB2 PRO A 15 0.948 5.908 -6.041 1.00 0.00 H new ATOM 0 HB3 PRO A 15 -0.010 4.927 -4.950 1.00 0.00 H new ATOM 0 HG2 PRO A 15 0.813 7.894 -4.592 1.00 0.00 H new ATOM 0 HG3 PRO A 15 -0.763 7.185 -4.297 1.00 0.00 H new ATOM 0 HD2 PRO A 15 1.108 7.628 -2.281 1.00 0.00 H new ATOM 0 HD3 PRO A 15 -0.156 6.420 -2.165 1.00 0.00 H new ATOM 228 N ALA A 16 3.414 7.319 -4.051 1.00 0.00 N ATOM 229 CA ALA A 16 4.523 8.179 -4.426 1.00 0.00 C ATOM 230 C ALA A 16 5.828 7.580 -3.900 1.00 0.00 C ATOM 231 O ALA A 16 6.892 7.794 -4.480 1.00 0.00 O ATOM 232 CB ALA A 16 4.274 9.593 -3.895 1.00 0.00 C ATOM 0 H ALA A 16 2.841 7.672 -3.285 1.00 0.00 H new ATOM 0 HA ALA A 16 4.606 8.248 -5.511 1.00 0.00 H new ATOM 0 HB1 ALA A 16 5.106 10.239 -4.176 1.00 0.00 H new ATOM 0 HB2 ALA A 16 3.350 9.984 -4.322 1.00 0.00 H new ATOM 0 HB3 ALA A 16 4.188 9.564 -2.809 1.00 0.00 H new ATOM 238 N LYS A 17 5.705 6.840 -2.807 1.00 0.00 N ATOM 239 CA LYS A 17 6.862 6.209 -2.197 1.00 0.00 C ATOM 240 C LYS A 17 6.870 4.720 -2.548 1.00 0.00 C ATOM 241 O LYS A 17 7.922 4.151 -2.836 1.00 0.00 O ATOM 242 CB LYS A 17 6.892 6.485 -0.692 1.00 0.00 C ATOM 243 CG LYS A 17 8.251 7.044 -0.265 1.00 0.00 C ATOM 244 CD LYS A 17 8.230 7.474 1.203 1.00 0.00 C ATOM 245 CE LYS A 17 9.650 7.670 1.738 1.00 0.00 C ATOM 246 NZ LYS A 17 10.254 6.366 2.093 1.00 0.00 N ATOM 0 H LYS A 17 4.821 6.664 -2.329 1.00 0.00 H new ATOM 0 HA LYS A 17 7.782 6.636 -2.595 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.105 7.194 -0.433 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.685 5.565 -0.146 1.00 0.00 H new ATOM 0 HG2 LYS A 17 9.022 6.289 -0.415 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.512 7.896 -0.893 1.00 0.00 H new ATOM 0 HD2 LYS A 17 7.668 8.402 1.306 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.714 6.721 1.799 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.262 8.169 0.987 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.629 8.318 2.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.217 6.517 2.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.678 5.904 2.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.292 5.760 1.249 1.00 0.00 H new ATOM 257 N GLY A 18 5.684 4.130 -2.513 1.00 0.00 N ATOM 258 CA GLY A 18 5.540 2.718 -2.824 1.00 0.00 C ATOM 259 C GLY A 18 5.978 1.849 -1.644 1.00 0.00 C ATOM 260 O GLY A 18 5.558 2.077 -0.511 1.00 0.00 O ATOM 0 H GLY A 18 4.813 4.605 -2.274 1.00 0.00 H new ATOM 0 HA2 GLY A 18 4.501 2.501 -3.074 1.00 0.00 H new ATOM 0 HA3 GLY A 18 6.137 2.473 -3.702 1.00 0.00 H new ATOM 264 N ASP A 19 6.818 0.871 -1.950 1.00 0.00 N ATOM 265 CA ASP A 19 7.318 -0.033 -0.928 1.00 0.00 C ATOM 266 C ASP A 19 8.625 -0.666 -1.409 1.00 0.00 C ATOM 267 O ASP A 19 8.658 -1.775 -1.939 1.00 0.00 O ATOM 268 CB ASP A 19 6.320 -1.160 -0.654 1.00 0.00 C ATOM 269 CG ASP A 19 6.919 -2.411 -0.007 1.00 0.00 C ATOM 270 OD1 ASP A 19 7.562 -2.337 1.050 1.00 0.00 O ATOM 271 OD2 ASP A 19 6.699 -3.512 -0.643 1.00 0.00 O ATOM 0 H ASP A 19 7.165 0.685 -2.891 1.00 0.00 H new ATOM 0 HA ASP A 19 7.473 0.542 -0.015 1.00 0.00 H new ATOM 0 HB2 ASP A 19 5.531 -0.777 -0.007 1.00 0.00 H new ATOM 0 HB3 ASP A 19 5.850 -1.446 -1.595 1.00 0.00 H new ATOM 313 N GLY A 23 9.457 -5.269 -3.179 1.00 0.00 N ATOM 314 CA GLY A 23 9.784 -5.155 -4.590 1.00 0.00 C ATOM 315 C GLY A 23 8.922 -4.088 -5.268 1.00 0.00 C ATOM 316 O GLY A 23 8.431 -4.293 -6.377 1.00 0.00 O ATOM 0 HA2 GLY A 23 10.838 -4.902 -4.703 1.00 0.00 H new ATOM 0 HA3 GLY A 23 9.632 -6.116 -5.081 1.00 0.00 H new ATOM 320 N ILE A 24 8.765 -2.970 -4.573 1.00 0.00 N ATOM 321 CA ILE A 24 7.971 -1.870 -5.094 1.00 0.00 C ATOM 322 C ILE A 24 8.801 -0.585 -5.054 1.00 0.00 C ATOM 323 O ILE A 24 9.454 -0.295 -4.054 1.00 0.00 O ATOM 324 CB ILE A 24 6.641 -1.768 -4.345 1.00 0.00 C ATOM 325 CG1 ILE A 24 5.948 -3.130 -4.269 1.00 0.00 C ATOM 326 CG2 ILE A 24 5.741 -0.700 -4.970 1.00 0.00 C ATOM 327 CD1 ILE A 24 5.579 -3.636 -5.665 1.00 0.00 C ATOM 0 H ILE A 24 9.174 -2.803 -3.654 1.00 0.00 H new ATOM 0 HA ILE A 24 7.709 -2.048 -6.137 1.00 0.00 H new ATOM 0 HB ILE A 24 6.848 -1.456 -3.321 1.00 0.00 H new ATOM 0 HG12 ILE A 24 6.605 -3.849 -3.779 1.00 0.00 H new ATOM 0 HG13 ILE A 24 5.049 -3.051 -3.658 1.00 0.00 H new ATOM 0 HG21 ILE A 24 4.802 -0.648 -4.419 1.00 0.00 H new ATOM 0 HG22 ILE A 24 6.241 0.268 -4.928 1.00 0.00 H new ATOM 0 HG23 ILE A 24 5.538 -0.958 -6.009 1.00 0.00 H new ATOM 0 HD11 ILE A 24 5.088 -4.606 -5.583 1.00 0.00 H new ATOM 0 HD12 ILE A 24 4.903 -2.926 -6.142 1.00 0.00 H new ATOM 0 HD13 ILE A 24 6.483 -3.737 -6.266 1.00 0.00 H new ATOM 339 N LYS A 25 8.747 0.150 -6.155 1.00 0.00 N ATOM 340 CA LYS A 25 9.485 1.398 -6.258 1.00 0.00 C ATOM 341 C LYS A 25 8.523 2.572 -6.064 1.00 0.00 C ATOM 342 O LYS A 25 7.313 2.408 -5.928 1.00 0.00 O ATOM 343 CB LYS A 25 10.264 1.452 -7.574 1.00 0.00 C ATOM 344 CG LYS A 25 11.759 1.234 -7.335 1.00 0.00 C ATOM 345 CD LYS A 25 12.597 2.067 -8.307 1.00 0.00 C ATOM 346 CE LYS A 25 13.429 3.111 -7.560 1.00 0.00 C ATOM 347 NZ LYS A 25 14.658 2.497 -7.010 1.00 0.00 N ATOM 0 H LYS A 25 8.204 -0.094 -6.983 1.00 0.00 H new ATOM 0 HA LYS A 25 10.233 1.465 -5.468 1.00 0.00 H new ATOM 0 HB2 LYS A 25 9.886 0.690 -8.256 1.00 0.00 H new ATOM 0 HB3 LYS A 25 10.106 2.417 -8.055 1.00 0.00 H new ATOM 0 HG2 LYS A 25 12.010 1.504 -6.309 1.00 0.00 H new ATOM 0 HG3 LYS A 25 12.000 0.178 -7.455 1.00 0.00 H new ATOM 0 HD2 LYS A 25 13.256 1.412 -8.878 1.00 0.00 H new ATOM 0 HD3 LYS A 25 11.943 2.563 -9.023 1.00 0.00 H new ATOM 0 HE2 LYS A 25 13.693 3.925 -8.235 1.00 0.00 H new ATOM 0 HE3 LYS A 25 12.839 3.545 -6.752 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 15.211 3.219 -6.506 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 14.400 1.735 -6.350 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 15.227 2.104 -7.787 1.00 0.00 H new ATOM 358 N PRO A 26 9.098 3.776 -6.056 1.00 0.00 N ATOM 359 CA PRO A 26 8.380 5.022 -5.888 1.00 0.00 C ATOM 360 C PRO A 26 7.563 5.312 -7.139 1.00 0.00 C ATOM 361 O PRO A 26 8.097 5.186 -8.240 1.00 0.00 O ATOM 362 CB PRO A 26 9.467 6.076 -5.687 1.00 0.00 C ATOM 363 CG PRO A 26 10.798 5.293 -5.443 1.00 0.00 C ATOM 364 CD PRO A 26 10.518 4.005 -6.213 1.00 0.00 C ATOM 0 HA PRO A 26 7.683 5.001 -5.050 1.00 0.00 H new ATOM 0 HB2 PRO A 26 9.550 6.721 -6.562 1.00 0.00 H new ATOM 0 HB3 PRO A 26 9.233 6.719 -4.838 1.00 0.00 H new ATOM 0 HG2 PRO A 26 11.667 5.825 -5.830 1.00 0.00 H new ATOM 0 HG3 PRO A 26 10.982 5.110 -4.384 1.00 0.00 H new ATOM 0 HD2 PRO A 26 10.787 4.107 -7.264 1.00 0.00 H new ATOM 0 HD3 PRO A 26 11.098 3.173 -5.815 1.00 0.00 H new ATOM 372 N GLY A 27 6.306 5.687 -6.954 1.00 0.00 N ATOM 373 CA GLY A 27 5.440 5.986 -8.081 1.00 0.00 C ATOM 374 C GLY A 27 4.708 4.731 -8.559 1.00 0.00 C ATOM 375 O GLY A 27 4.701 4.427 -9.751 1.00 0.00 O ATOM 0 H GLY A 27 5.866 5.791 -6.039 1.00 0.00 H new ATOM 0 HA2 GLY A 27 4.714 6.747 -7.795 1.00 0.00 H new ATOM 0 HA3 GLY A 27 6.031 6.400 -8.898 1.00 0.00 H new ATOM 379 N THR A 28 4.110 4.034 -7.603 1.00 0.00 N ATOM 380 CA THR A 28 3.376 2.818 -7.911 1.00 0.00 C ATOM 381 C THR A 28 1.950 2.903 -7.365 1.00 0.00 C ATOM 382 O THR A 28 1.750 3.107 -6.168 1.00 0.00 O ATOM 383 CB THR A 28 4.170 1.634 -7.356 1.00 0.00 C ATOM 384 OG1 THR A 28 5.460 1.774 -7.945 1.00 0.00 O ATOM 385 CG2 THR A 28 3.662 0.290 -7.883 1.00 0.00 C ATOM 0 H THR A 28 4.119 4.288 -6.615 1.00 0.00 H new ATOM 0 HA THR A 28 3.270 2.681 -8.987 1.00 0.00 H new ATOM 0 HB THR A 28 4.117 1.640 -6.267 1.00 0.00 H new ATOM 0 HG1 THR A 28 6.114 1.997 -7.250 1.00 0.00 H new ATOM 0 HG21 THR A 28 4.260 -0.517 -7.458 1.00 0.00 H new ATOM 0 HG22 THR A 28 2.619 0.158 -7.597 1.00 0.00 H new ATOM 0 HG23 THR A 28 3.746 0.270 -8.970 1.00 0.00 H new ATOM 393 N LYS A 29 0.994 2.743 -8.268 1.00 0.00 N ATOM 394 CA LYS A 29 -0.409 2.799 -7.891 1.00 0.00 C ATOM 395 C LYS A 29 -0.750 1.580 -7.031 1.00 0.00 C ATOM 396 O LYS A 29 -0.176 0.508 -7.212 1.00 0.00 O ATOM 397 CB LYS A 29 -1.291 2.942 -9.133 1.00 0.00 C ATOM 398 CG LYS A 29 -1.050 4.285 -9.825 1.00 0.00 C ATOM 399 CD LYS A 29 -1.646 5.436 -9.012 1.00 0.00 C ATOM 400 CE LYS A 29 -2.810 6.090 -9.759 1.00 0.00 C ATOM 401 NZ LYS A 29 -3.510 7.057 -8.884 1.00 0.00 N ATOM 0 H LYS A 29 1.163 2.575 -9.260 1.00 0.00 H new ATOM 0 HA LYS A 29 -0.606 3.683 -7.284 1.00 0.00 H new ATOM 0 HB2 LYS A 29 -1.082 2.128 -9.828 1.00 0.00 H new ATOM 0 HB3 LYS A 29 -2.340 2.858 -8.850 1.00 0.00 H new ATOM 0 HG2 LYS A 29 0.020 4.444 -9.956 1.00 0.00 H new ATOM 0 HG3 LYS A 29 -1.494 4.270 -10.820 1.00 0.00 H new ATOM 0 HD2 LYS A 29 -1.991 5.064 -8.047 1.00 0.00 H new ATOM 0 HD3 LYS A 29 -0.876 6.180 -8.809 1.00 0.00 H new ATOM 0 HE2 LYS A 29 -2.439 6.598 -10.649 1.00 0.00 H new ATOM 0 HE3 LYS A 29 -3.509 5.325 -10.097 1.00 0.00 H new ATOM 0 HZ1 LYS A 29 -4.297 7.492 -9.407 1.00 0.00 H new ATOM 0 HZ2 LYS A 29 -3.881 6.563 -8.047 1.00 0.00 H new ATOM 0 HZ3 LYS A 29 -2.844 7.797 -8.582 1.00 0.00 H new ATOM 412 N PHE A 30 -1.684 1.787 -6.114 1.00 0.00 N ATOM 413 CA PHE A 30 -2.109 0.718 -5.225 1.00 0.00 C ATOM 414 C PHE A 30 -2.892 -0.351 -5.989 1.00 0.00 C ATOM 415 O PHE A 30 -3.246 -1.386 -5.427 1.00 0.00 O ATOM 416 CB PHE A 30 -3.023 1.349 -4.173 1.00 0.00 C ATOM 417 CG PHE A 30 -3.418 0.398 -3.042 1.00 0.00 C ATOM 418 CD1 PHE A 30 -2.547 0.147 -2.028 1.00 0.00 C ATOM 419 CD2 PHE A 30 -4.641 -0.197 -3.049 1.00 0.00 C ATOM 420 CE1 PHE A 30 -2.913 -0.735 -0.978 1.00 0.00 C ATOM 421 CE2 PHE A 30 -5.008 -1.080 -1.999 1.00 0.00 C ATOM 422 CZ PHE A 30 -4.136 -1.330 -0.986 1.00 0.00 C ATOM 0 H PHE A 30 -2.158 2.678 -5.967 1.00 0.00 H new ATOM 0 HA PHE A 30 -1.239 0.240 -4.774 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -2.522 2.218 -3.745 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -3.927 1.711 -4.662 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.576 0.619 -2.022 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.333 0.002 -3.854 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -2.221 -0.934 -0.173 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.979 -1.553 -2.005 1.00 0.00 H new ATOM 0 HZ PHE A 30 -4.415 -2.001 -0.187 1.00 0.00 H new ATOM 432 N GLU A 31 -3.140 -0.064 -7.259 1.00 0.00 N ATOM 433 CA GLU A 31 -3.875 -0.988 -8.105 1.00 0.00 C ATOM 434 C GLU A 31 -2.910 -1.777 -8.993 1.00 0.00 C ATOM 435 O GLU A 31 -3.273 -2.818 -9.539 1.00 0.00 O ATOM 436 CB GLU A 31 -4.916 -0.250 -8.948 1.00 0.00 C ATOM 437 CG GLU A 31 -6.336 -0.624 -8.518 1.00 0.00 C ATOM 438 CD GLU A 31 -7.308 0.531 -8.768 1.00 0.00 C ATOM 439 OE1 GLU A 31 -6.888 1.697 -8.800 1.00 0.00 O ATOM 440 OE2 GLU A 31 -8.538 0.182 -8.934 1.00 0.00 O ATOM 0 H GLU A 31 -2.845 0.796 -7.722 1.00 0.00 H new ATOM 0 HA GLU A 31 -4.407 -1.692 -7.465 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -4.774 0.826 -8.848 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -4.775 -0.494 -10.001 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -6.665 -1.506 -9.067 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -6.342 -0.886 -7.460 1.00 0.00 H new ATOM 447 N ASP A 32 -1.699 -1.252 -9.108 1.00 0.00 N ATOM 448 CA ASP A 32 -0.679 -1.894 -9.920 1.00 0.00 C ATOM 449 C ASP A 32 0.104 -2.885 -9.057 1.00 0.00 C ATOM 450 O ASP A 32 1.010 -3.559 -9.546 1.00 0.00 O ATOM 451 CB ASP A 32 0.309 -0.867 -10.476 1.00 0.00 C ATOM 452 CG ASP A 32 -0.315 0.227 -11.345 1.00 0.00 C ATOM 453 OD1 ASP A 32 -1.511 0.179 -11.671 1.00 0.00 O ATOM 454 OD2 ASP A 32 0.491 1.171 -11.696 1.00 0.00 O ATOM 0 H ASP A 32 -1.401 -0.389 -8.652 1.00 0.00 H new ATOM 0 HA ASP A 32 -1.176 -2.401 -10.747 1.00 0.00 H new ATOM 0 HB2 ASP A 32 0.827 -0.395 -9.641 1.00 0.00 H new ATOM 0 HB3 ASP A 32 1.062 -1.391 -11.064 1.00 0.00 H new ATOM 459 N LEU A 33 -0.273 -2.943 -7.788 1.00 0.00 N ATOM 460 CA LEU A 33 0.383 -3.840 -6.853 1.00 0.00 C ATOM 461 C LEU A 33 0.252 -5.279 -7.356 1.00 0.00 C ATOM 462 O LEU A 33 -0.753 -5.677 -7.940 1.00 0.00 O ATOM 463 CB LEU A 33 -0.162 -3.632 -5.438 1.00 0.00 C ATOM 464 CG LEU A 33 0.213 -2.311 -4.763 1.00 0.00 C ATOM 465 CD1 LEU A 33 -0.703 -2.026 -3.571 1.00 0.00 C ATOM 466 CD2 LEU A 33 1.691 -2.298 -4.367 1.00 0.00 C ATOM 0 H LEU A 33 -1.025 -2.383 -7.386 1.00 0.00 H new ATOM 0 HA LEU A 33 1.448 -3.617 -6.796 1.00 0.00 H new ATOM 0 HB2 LEU A 33 -1.249 -3.703 -5.475 1.00 0.00 H new ATOM 0 HB3 LEU A 33 0.190 -4.451 -4.810 1.00 0.00 H new ATOM 0 HG LEU A 33 0.066 -1.505 -5.482 1.00 0.00 H new ATOM 0 HD11 LEU A 33 -0.415 -1.082 -3.109 1.00 0.00 H new ATOM 0 HD12 LEU A 33 -1.736 -1.963 -3.913 1.00 0.00 H new ATOM 0 HD13 LEU A 33 -0.611 -2.830 -2.841 1.00 0.00 H new ATOM 0 HD21 LEU A 33 1.931 -1.348 -3.889 1.00 0.00 H new ATOM 0 HD22 LEU A 33 1.889 -3.114 -3.672 1.00 0.00 H new ATOM 0 HD23 LEU A 33 2.307 -2.423 -5.257 1.00 0.00 H new ATOM 478 N PRO A 34 1.307 -6.060 -7.112 1.00 0.00 N ATOM 479 CA PRO A 34 1.398 -7.452 -7.498 1.00 0.00 C ATOM 480 C PRO A 34 0.318 -8.251 -6.784 1.00 0.00 C ATOM 481 O PRO A 34 -0.238 -7.756 -5.804 1.00 0.00 O ATOM 482 CB PRO A 34 2.791 -7.892 -7.050 1.00 0.00 C ATOM 483 CG PRO A 34 3.209 -6.912 -6.007 1.00 0.00 C ATOM 484 CD PRO A 34 2.505 -5.624 -6.428 1.00 0.00 C ATOM 0 HA PRO A 34 1.254 -7.606 -8.567 1.00 0.00 H new ATOM 0 HB2 PRO A 34 2.771 -8.905 -6.649 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.489 -7.894 -7.887 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.902 -7.230 -5.011 1.00 0.00 H new ATOM 0 HG3 PRO A 34 4.292 -6.789 -5.983 1.00 0.00 H new ATOM 0 HD2 PRO A 34 2.263 -5.005 -5.564 1.00 0.00 H new ATOM 0 HD3 PRO A 34 3.137 -5.024 -7.083 1.00 0.00 H new ATOM 492 N ASP A 35 0.042 -9.450 -7.276 1.00 0.00 N ATOM 493 CA ASP A 35 -0.974 -10.292 -6.669 1.00 0.00 C ATOM 494 C ASP A 35 -0.324 -11.186 -5.611 1.00 0.00 C ATOM 495 O ASP A 35 0.094 -12.304 -5.910 1.00 0.00 O ATOM 496 CB ASP A 35 -1.634 -11.197 -7.712 1.00 0.00 C ATOM 497 CG ASP A 35 -2.587 -10.486 -8.675 1.00 0.00 C ATOM 498 OD1 ASP A 35 -2.875 -9.290 -8.521 1.00 0.00 O ATOM 499 OD2 ASP A 35 -3.046 -11.222 -9.630 1.00 0.00 O ATOM 0 H ASP A 35 0.505 -9.858 -8.088 1.00 0.00 H new ATOM 0 HA ASP A 35 -1.729 -9.643 -6.225 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -0.852 -11.686 -8.293 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -2.184 -11.982 -7.194 1.00 0.00 H new ATOM 504 N ASP A 36 -0.259 -10.660 -4.397 1.00 0.00 N ATOM 505 CA ASP A 36 0.333 -11.396 -3.293 1.00 0.00 C ATOM 506 C ASP A 36 0.805 -10.410 -2.223 1.00 0.00 C ATOM 507 O ASP A 36 0.905 -10.764 -1.049 1.00 0.00 O ATOM 508 CB ASP A 36 1.546 -12.205 -3.758 1.00 0.00 C ATOM 509 CG ASP A 36 1.286 -13.698 -3.968 1.00 0.00 C ATOM 510 OD1 ASP A 36 0.139 -14.164 -3.889 1.00 0.00 O ATOM 511 OD2 ASP A 36 2.335 -14.404 -4.224 1.00 0.00 O ATOM 0 H ASP A 36 -0.607 -9.733 -4.153 1.00 0.00 H new ATOM 0 HA ASP A 36 -0.423 -12.074 -2.896 1.00 0.00 H new ATOM 0 HB2 ASP A 36 1.910 -11.780 -4.693 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.343 -12.090 -3.024 1.00 0.00 H new ATOM 516 N TRP A 37 1.083 -9.193 -2.667 1.00 0.00 N ATOM 517 CA TRP A 37 1.542 -8.153 -1.761 1.00 0.00 C ATOM 518 C TRP A 37 0.611 -8.140 -0.547 1.00 0.00 C ATOM 519 O TRP A 37 -0.609 -8.184 -0.695 1.00 0.00 O ATOM 520 CB TRP A 37 1.616 -6.801 -2.472 1.00 0.00 C ATOM 521 CG TRP A 37 2.197 -5.676 -1.612 1.00 0.00 C ATOM 522 CD1 TRP A 37 3.467 -5.255 -1.553 1.00 0.00 C ATOM 523 CD2 TRP A 37 1.472 -4.842 -0.684 1.00 0.00 C ATOM 524 NE1 TRP A 37 3.614 -4.214 -0.659 1.00 0.00 N ATOM 525 CE2 TRP A 37 2.362 -3.955 -0.114 1.00 0.00 C ATOM 526 CE3 TRP A 37 0.109 -4.837 -0.338 1.00 0.00 C ATOM 527 CZ2 TRP A 37 1.987 -2.997 0.836 1.00 0.00 C ATOM 528 CZ3 TRP A 37 -0.250 -3.874 0.613 1.00 0.00 C ATOM 529 CH2 TRP A 37 0.634 -2.974 1.196 1.00 0.00 C ATOM 0 H TRP A 37 0.999 -8.904 -3.642 1.00 0.00 H new ATOM 0 HA TRP A 37 2.557 -8.358 -1.420 1.00 0.00 H new ATOM 0 HB2 TRP A 37 2.223 -6.908 -3.371 1.00 0.00 H new ATOM 0 HB3 TRP A 37 0.615 -6.517 -2.795 1.00 0.00 H new ATOM 0 HD1 TRP A 37 4.275 -5.677 -2.132 1.00 0.00 H new ATOM 0 HE1 TRP A 37 4.482 -3.725 -0.439 1.00 0.00 H new ATOM 0 HE3 TRP A 37 -0.605 -5.522 -0.772 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 2.703 -2.313 1.268 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 -1.286 -3.827 0.914 1.00 0.00 H new ATOM 0 HH2 TRP A 37 0.279 -2.260 1.924 1.00 0.00 H new ATOM 540 N ALA A 38 1.223 -8.078 0.627 1.00 0.00 N ATOM 541 CA ALA A 38 0.465 -8.057 1.866 1.00 0.00 C ATOM 542 C ALA A 38 1.092 -7.044 2.826 1.00 0.00 C ATOM 543 O ALA A 38 2.278 -6.736 2.722 1.00 0.00 O ATOM 544 CB ALA A 38 0.416 -9.467 2.458 1.00 0.00 C ATOM 0 H ALA A 38 2.235 -8.042 0.746 1.00 0.00 H new ATOM 0 HA ALA A 38 -0.563 -7.744 1.682 1.00 0.00 H new ATOM 0 HB1 ALA A 38 -0.153 -9.452 3.388 1.00 0.00 H new ATOM 0 HB2 ALA A 38 -0.064 -10.142 1.750 1.00 0.00 H new ATOM 0 HB3 ALA A 38 1.430 -9.813 2.659 1.00 0.00 H new ATOM 550 N CYS A 39 0.267 -6.553 3.739 1.00 0.00 N ATOM 551 CA CYS A 39 0.725 -5.581 4.717 1.00 0.00 C ATOM 552 C CYS A 39 2.076 -6.049 5.263 1.00 0.00 C ATOM 553 O CYS A 39 2.165 -6.935 6.110 1.00 0.00 O ATOM 554 CB CYS A 39 -0.301 -5.374 5.833 1.00 0.00 C ATOM 555 SG CYS A 39 0.155 -4.103 7.068 1.00 0.00 S ATOM 0 H CYS A 39 -0.717 -6.810 3.822 1.00 0.00 H new ATOM 0 HA CYS A 39 0.844 -4.609 4.239 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.255 -5.098 5.384 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -0.453 -6.323 6.348 1.00 0.00 H new ATOM 0 HG CYS A 39 -0.923 -3.606 7.598 1.00 0.00 H new ATOM 560 N PRO A 40 3.139 -5.425 4.751 1.00 0.00 N ATOM 561 CA PRO A 40 4.508 -5.706 5.123 1.00 0.00 C ATOM 562 C PRO A 40 4.759 -5.228 6.546 1.00 0.00 C ATOM 563 O PRO A 40 5.863 -5.422 7.053 1.00 0.00 O ATOM 564 CB PRO A 40 5.355 -4.921 4.124 1.00 0.00 C ATOM 565 CG PRO A 40 4.415 -4.431 3.033 1.00 0.00 C ATOM 566 CD PRO A 40 3.069 -4.379 3.753 1.00 0.00 C ATOM 0 HA PRO A 40 4.744 -6.770 5.099 1.00 0.00 H new ATOM 0 HB2 PRO A 40 5.849 -4.082 4.613 1.00 0.00 H new ATOM 0 HB3 PRO A 40 6.139 -5.551 3.704 1.00 0.00 H new ATOM 0 HG2 PRO A 40 4.710 -3.453 2.653 1.00 0.00 H new ATOM 0 HG3 PRO A 40 4.393 -5.111 2.181 1.00 0.00 H new ATOM 0 HD2 PRO A 40 2.905 -3.405 4.213 1.00 0.00 H new ATOM 0 HD3 PRO A 40 2.244 -4.548 3.061 1.00 0.00 H new ATOM 574 N VAL A 41 3.750 -4.620 7.155 1.00 0.00 N ATOM 575 CA VAL A 41 3.886 -4.124 8.513 1.00 0.00 C ATOM 576 C VAL A 41 3.526 -5.239 9.497 1.00 0.00 C ATOM 577 O VAL A 41 4.363 -5.667 10.290 1.00 0.00 O ATOM 578 CB VAL A 41 3.036 -2.866 8.698 1.00 0.00 C ATOM 579 CG1 VAL A 41 3.236 -2.268 10.092 1.00 0.00 C ATOM 580 CG2 VAL A 41 3.340 -1.834 7.610 1.00 0.00 C ATOM 0 H VAL A 41 2.836 -4.460 6.732 1.00 0.00 H new ATOM 0 HA VAL A 41 4.918 -3.835 8.713 1.00 0.00 H new ATOM 0 HB VAL A 41 1.989 -3.153 8.604 1.00 0.00 H new ATOM 0 HG11 VAL A 41 2.620 -1.375 10.197 1.00 0.00 H new ATOM 0 HG12 VAL A 41 2.946 -2.999 10.847 1.00 0.00 H new ATOM 0 HG13 VAL A 41 4.285 -2.003 10.227 1.00 0.00 H new ATOM 0 HG21 VAL A 41 2.722 -0.949 7.765 1.00 0.00 H new ATOM 0 HG22 VAL A 41 4.392 -1.555 7.657 1.00 0.00 H new ATOM 0 HG23 VAL A 41 3.122 -2.262 6.631 1.00 0.00 H new ATOM 590 N CYS A 42 2.278 -5.677 9.414 1.00 0.00 N ATOM 591 CA CYS A 42 1.797 -6.734 10.288 1.00 0.00 C ATOM 592 C CYS A 42 1.672 -8.018 9.465 1.00 0.00 C ATOM 593 O CYS A 42 2.013 -9.100 9.940 1.00 0.00 O ATOM 594 CB CYS A 42 0.475 -6.355 10.958 1.00 0.00 C ATOM 595 SG CYS A 42 -0.901 -6.010 9.802 1.00 0.00 S ATOM 0 H CYS A 42 1.586 -5.320 8.756 1.00 0.00 H new ATOM 0 HA CYS A 42 2.508 -6.891 11.099 1.00 0.00 H new ATOM 0 HB2 CYS A 42 0.177 -7.164 11.624 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.638 -5.474 11.579 1.00 0.00 H new ATOM 0 HG CYS A 42 -0.463 -5.299 8.805 1.00 0.00 H new ATOM 600 N GLY A 43 1.181 -7.855 8.245 1.00 0.00 N ATOM 601 CA GLY A 43 1.007 -8.988 7.351 1.00 0.00 C ATOM 602 C GLY A 43 -0.363 -8.946 6.673 1.00 0.00 C ATOM 603 O GLY A 43 -0.518 -9.418 5.548 1.00 0.00 O ATOM 0 H GLY A 43 0.898 -6.956 7.855 1.00 0.00 H new ATOM 0 HA2 GLY A 43 1.791 -8.982 6.594 1.00 0.00 H new ATOM 0 HA3 GLY A 43 1.111 -9.917 7.911 1.00 0.00 H new ATOM 607 N ALA A 44 -1.324 -8.375 7.386 1.00 0.00 N ATOM 608 CA ALA A 44 -2.676 -8.265 6.867 1.00 0.00 C ATOM 609 C ALA A 44 -2.630 -8.228 5.338 1.00 0.00 C ATOM 610 O ALA A 44 -1.784 -7.551 4.756 1.00 0.00 O ATOM 611 CB ALA A 44 -3.352 -7.027 7.460 1.00 0.00 C ATOM 0 H ALA A 44 -1.192 -7.984 8.319 1.00 0.00 H new ATOM 0 HA ALA A 44 -3.270 -9.131 7.158 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -4.367 -6.945 7.070 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -3.386 -7.116 8.546 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -2.785 -6.137 7.187 1.00 0.00 H new ATOM 617 N SER A 45 -3.550 -8.964 4.732 1.00 0.00 N ATOM 618 CA SER A 45 -3.625 -9.024 3.282 1.00 0.00 C ATOM 619 C SER A 45 -3.938 -7.637 2.717 1.00 0.00 C ATOM 620 O SER A 45 -3.935 -6.649 3.450 1.00 0.00 O ATOM 621 CB SER A 45 -4.680 -10.033 2.826 1.00 0.00 C ATOM 622 OG SER A 45 -4.617 -11.245 3.572 1.00 0.00 O ATOM 0 H SER A 45 -4.250 -9.524 5.219 1.00 0.00 H new ATOM 0 HA SER A 45 -2.658 -9.355 2.903 1.00 0.00 H new ATOM 0 HB2 SER A 45 -5.672 -9.593 2.932 1.00 0.00 H new ATOM 0 HB3 SER A 45 -4.539 -10.251 1.767 1.00 0.00 H new ATOM 0 HG SER A 45 -5.307 -11.862 3.252 1.00 0.00 H new ATOM 628 N LYS A 46 -4.199 -7.607 1.418 1.00 0.00 N ATOM 629 CA LYS A 46 -4.513 -6.358 0.746 1.00 0.00 C ATOM 630 C LYS A 46 -6.027 -6.137 0.770 1.00 0.00 C ATOM 631 O LYS A 46 -6.595 -5.605 -0.182 1.00 0.00 O ATOM 632 CB LYS A 46 -3.911 -6.340 -0.660 1.00 0.00 C ATOM 633 CG LYS A 46 -3.781 -4.908 -1.183 1.00 0.00 C ATOM 634 CD LYS A 46 -3.168 -4.889 -2.584 1.00 0.00 C ATOM 635 CE LYS A 46 -4.242 -5.085 -3.656 1.00 0.00 C ATOM 636 NZ LYS A 46 -4.788 -6.460 -3.597 1.00 0.00 N ATOM 0 H LYS A 46 -4.199 -8.428 0.813 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.060 -5.518 1.272 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -2.931 -6.816 -0.646 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -4.538 -6.922 -1.335 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -4.763 -4.435 -1.205 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -3.161 -4.324 -0.503 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -2.655 -3.941 -2.747 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -2.418 -5.676 -2.667 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -5.045 -4.362 -3.511 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.818 -4.898 -4.643 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -5.029 -6.779 -4.557 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -4.076 -7.099 -3.188 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.642 -6.469 -3.004 1.00 0.00 H new ATOM 647 N ASP A 47 -6.637 -6.557 1.869 1.00 0.00 N ATOM 648 CA ASP A 47 -8.073 -6.413 2.030 1.00 0.00 C ATOM 649 C ASP A 47 -8.359 -5.490 3.216 1.00 0.00 C ATOM 650 O ASP A 47 -9.282 -4.678 3.167 1.00 0.00 O ATOM 651 CB ASP A 47 -8.735 -7.763 2.311 1.00 0.00 C ATOM 652 CG ASP A 47 -7.981 -8.660 3.294 1.00 0.00 C ATOM 653 OD1 ASP A 47 -7.107 -8.196 4.041 1.00 0.00 O ATOM 654 OD2 ASP A 47 -8.326 -9.903 3.274 1.00 0.00 O ATOM 0 H ASP A 47 -6.162 -6.997 2.657 1.00 0.00 H new ATOM 0 HA ASP A 47 -8.476 -6.000 1.105 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -9.738 -7.585 2.700 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -8.849 -8.298 1.368 1.00 0.00 H new ATOM 659 N ALA A 48 -7.550 -5.644 4.253 1.00 0.00 N ATOM 660 CA ALA A 48 -7.705 -4.835 5.450 1.00 0.00 C ATOM 661 C ALA A 48 -7.745 -3.356 5.059 1.00 0.00 C ATOM 662 O ALA A 48 -8.745 -2.677 5.285 1.00 0.00 O ATOM 663 CB ALA A 48 -6.571 -5.148 6.429 1.00 0.00 C ATOM 0 H ALA A 48 -6.785 -6.317 4.289 1.00 0.00 H new ATOM 0 HA ALA A 48 -8.644 -5.069 5.952 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -6.687 -4.541 7.327 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -6.604 -6.204 6.698 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -5.613 -4.922 5.960 1.00 0.00 H new ATOM 669 N PHE A 49 -6.644 -2.901 4.478 1.00 0.00 N ATOM 670 CA PHE A 49 -6.541 -1.515 4.053 1.00 0.00 C ATOM 671 C PHE A 49 -7.885 -0.999 3.535 1.00 0.00 C ATOM 672 O PHE A 49 -8.680 -1.764 2.990 1.00 0.00 O ATOM 673 CB PHE A 49 -5.519 -1.471 2.915 1.00 0.00 C ATOM 674 CG PHE A 49 -4.088 -1.788 3.352 1.00 0.00 C ATOM 675 CD1 PHE A 49 -3.272 -0.790 3.784 1.00 0.00 C ATOM 676 CD2 PHE A 49 -3.631 -3.069 3.308 1.00 0.00 C ATOM 677 CE1 PHE A 49 -1.943 -1.084 4.189 1.00 0.00 C ATOM 678 CE2 PHE A 49 -2.303 -3.363 3.713 1.00 0.00 C ATOM 679 CZ PHE A 49 -1.487 -2.365 4.146 1.00 0.00 C ATOM 0 H PHE A 49 -5.816 -3.467 4.292 1.00 0.00 H new ATOM 0 HA PHE A 49 -6.241 -0.889 4.894 1.00 0.00 H new ATOM 0 HB2 PHE A 49 -5.818 -2.181 2.144 1.00 0.00 H new ATOM 0 HB3 PHE A 49 -5.538 -0.480 2.461 1.00 0.00 H new ATOM 0 HD1 PHE A 49 -3.635 0.227 3.819 1.00 0.00 H new ATOM 0 HD2 PHE A 49 -4.279 -3.862 2.965 1.00 0.00 H new ATOM 0 HE1 PHE A 49 -1.295 -0.291 4.531 1.00 0.00 H new ATOM 0 HE2 PHE A 49 -1.940 -4.380 3.677 1.00 0.00 H new ATOM 0 HZ PHE A 49 -0.477 -2.589 4.456 1.00 0.00 H new ATOM 689 N GLU A 50 -8.099 0.295 3.724 1.00 0.00 N ATOM 690 CA GLU A 50 -9.333 0.923 3.283 1.00 0.00 C ATOM 691 C GLU A 50 -9.079 2.382 2.899 1.00 0.00 C ATOM 692 O GLU A 50 -8.602 3.168 3.716 1.00 0.00 O ATOM 693 CB GLU A 50 -10.415 0.819 4.359 1.00 0.00 C ATOM 694 CG GLU A 50 -9.895 1.318 5.709 1.00 0.00 C ATOM 695 CD GLU A 50 -11.050 1.587 6.676 1.00 0.00 C ATOM 696 OE1 GLU A 50 -12.093 0.920 6.598 1.00 0.00 O ATOM 697 OE2 GLU A 50 -10.835 2.527 7.534 1.00 0.00 O ATOM 0 H GLU A 50 -7.438 0.926 4.177 1.00 0.00 H new ATOM 0 HA GLU A 50 -9.692 0.394 2.401 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -11.286 1.404 4.062 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -10.743 -0.216 4.452 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -9.221 0.577 6.139 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -9.316 2.230 5.565 1.00 0.00 H new ATOM 704 N LYS A 51 -9.408 2.699 1.655 1.00 0.00 N ATOM 705 CA LYS A 51 -9.222 4.049 1.153 1.00 0.00 C ATOM 706 C LYS A 51 -9.615 5.052 2.240 1.00 0.00 C ATOM 707 O LYS A 51 -10.795 5.346 2.420 1.00 0.00 O ATOM 708 CB LYS A 51 -9.978 4.241 -0.163 1.00 0.00 C ATOM 709 CG LYS A 51 -9.302 5.300 -1.035 1.00 0.00 C ATOM 710 CD LYS A 51 -9.864 6.693 -0.741 1.00 0.00 C ATOM 711 CE LYS A 51 -10.921 7.086 -1.774 1.00 0.00 C ATOM 712 NZ LYS A 51 -10.285 7.400 -3.073 1.00 0.00 N ATOM 0 H LYS A 51 -9.802 2.044 0.980 1.00 0.00 H new ATOM 0 HA LYS A 51 -8.172 4.227 0.919 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -10.022 3.295 -0.702 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -11.006 4.538 0.044 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.227 5.292 -0.855 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -9.451 5.059 -2.087 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -10.302 6.709 0.257 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -9.055 7.424 -0.746 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -11.635 6.272 -1.899 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -11.482 7.951 -1.418 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -10.934 7.974 -3.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -9.406 7.930 -2.910 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -10.068 6.516 -3.576 1.00 0.00 H new ATOM 723 N GLN A 52 -8.603 5.549 2.935 1.00 0.00 N ATOM 724 CA GLN A 52 -8.828 6.513 4.000 1.00 0.00 C ATOM 725 C GLN A 52 -9.315 7.841 3.418 1.00 0.00 C ATOM 726 O GLN A 52 -10.518 8.066 3.297 1.00 0.00 O ATOM 727 CB GLN A 52 -7.563 6.711 4.837 1.00 0.00 C ATOM 728 CG GLN A 52 -7.909 7.186 6.249 1.00 0.00 C ATOM 729 CD GLN A 52 -6.739 7.951 6.872 1.00 0.00 C ATOM 730 OE1 GLN A 52 -5.585 7.573 6.758 1.00 0.00 O ATOM 731 NE2 GLN A 52 -7.101 9.046 7.535 1.00 0.00 N ATOM 732 OXT GLN A 52 -8.440 8.668 3.081 1.00 0.00 O ATOM 0 H GLN A 52 -7.625 5.303 2.782 1.00 0.00 H new ATOM 0 HA GLN A 52 -9.602 6.122 4.660 1.00 0.00 H new ATOM 0 HB2 GLN A 52 -7.008 5.775 4.890 1.00 0.00 H new ATOM 0 HB3 GLN A 52 -6.913 7.440 4.353 1.00 0.00 H new ATOM 0 HG2 GLN A 52 -8.790 7.827 6.215 1.00 0.00 H new ATOM 0 HG3 GLN A 52 -8.161 6.329 6.873 1.00 0.00 H new ATOM 0 HE21 GLN A 52 -8.086 9.306 7.592 1.00 0.00 H new ATOM 0 HE22 GLN A 52 -6.394 9.626 7.986 1.00 0.00 H new