USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 200 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 LYS N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 13 THR OG1 : rot 180:sc= -0.0429 USER MOD Single : A 14 GLN : amide:sc= -2.93! C(o=-2.9!,f=-6.2!) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 HIS : no HD1:sc= -0.067 X(o=-0.067,f=0) USER MOD Single : A 25 ASN : amide:sc= -0.0481 X(o=-0.048,f=-0.048) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 THR OG1 : rot -150:sc= -0.14 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 6.286 9.594 -2.015 1.00 0.00 N ATOM 2 CA LYS A 1 4.843 9.753 -1.658 1.00 0.00 C ATOM 3 C LYS A 1 4.199 8.384 -1.405 1.00 0.00 C ATOM 4 O LYS A 1 4.460 7.427 -2.112 1.00 0.00 O ATOM 5 CB LYS A 1 4.203 10.436 -2.870 1.00 0.00 C ATOM 6 CG LYS A 1 3.297 11.579 -2.400 1.00 0.00 C ATOM 7 CD LYS A 1 1.832 11.141 -2.475 1.00 0.00 C ATOM 8 CE LYS A 1 1.280 11.422 -3.877 1.00 0.00 C ATOM 9 NZ LYS A 1 0.328 12.557 -3.705 1.00 0.00 N ATOM 0 H1 LYS A 1 6.707 10.530 -2.183 1.00 0.00 H new ATOM 0 H2 LYS A 1 6.787 9.124 -1.234 1.00 0.00 H new ATOM 0 H3 LYS A 1 6.369 9.017 -2.876 1.00 0.00 H new ATOM 0 HA LYS A 1 4.709 10.335 -0.746 1.00 0.00 H new ATOM 0 HB2 LYS A 1 4.977 10.822 -3.533 1.00 0.00 H new ATOM 0 HB3 LYS A 1 3.624 9.712 -3.444 1.00 0.00 H new ATOM 0 HG2 LYS A 1 3.551 11.860 -1.378 1.00 0.00 H new ATOM 0 HG3 LYS A 1 3.455 12.460 -3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 1 1.748 10.078 -2.247 1.00 0.00 H new ATOM 0 HD3 LYS A 1 1.244 11.675 -1.728 1.00 0.00 H new ATOM 0 HE2 LYS A 1 2.080 11.681 -4.570 1.00 0.00 H new ATOM 0 HE3 LYS A 1 0.777 10.545 -4.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 -0.088 12.803 -4.626 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 -0.428 12.280 -3.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 0.835 13.381 -3.323 1.00 0.00 H new ATOM 25 N CYS A 2 3.362 8.286 -0.403 1.00 0.00 N ATOM 26 CA CYS A 2 2.696 6.978 -0.097 1.00 0.00 C ATOM 27 C CYS A 2 1.582 6.684 -1.114 1.00 0.00 C ATOM 28 O CYS A 2 1.215 7.530 -1.909 1.00 0.00 O ATOM 29 CB CYS A 2 2.116 7.133 1.315 1.00 0.00 C ATOM 30 SG CYS A 2 1.026 8.580 1.396 1.00 0.00 S ATOM 0 H CYS A 2 3.109 9.055 0.218 1.00 0.00 H new ATOM 0 HA CYS A 2 3.397 6.145 -0.155 1.00 0.00 H new ATOM 0 HB2 CYS A 2 1.560 6.236 1.587 1.00 0.00 H new ATOM 0 HB3 CYS A 2 2.925 7.238 2.038 1.00 0.00 H new ATOM 35 N LEU A 3 1.050 5.484 -1.097 1.00 0.00 N ATOM 36 CA LEU A 3 -0.036 5.124 -2.065 1.00 0.00 C ATOM 37 C LEU A 3 -1.406 5.531 -1.506 1.00 0.00 C ATOM 38 O LEU A 3 -1.603 5.543 -0.307 1.00 0.00 O ATOM 39 CB LEU A 3 0.034 3.599 -2.220 1.00 0.00 C ATOM 40 CG LEU A 3 1.467 3.165 -2.552 1.00 0.00 C ATOM 41 CD1 LEU A 3 2.027 2.339 -1.392 1.00 0.00 C ATOM 42 CD2 LEU A 3 1.464 2.317 -3.828 1.00 0.00 C ATOM 0 H LEU A 3 1.321 4.739 -0.455 1.00 0.00 H new ATOM 0 HA LEU A 3 0.092 5.636 -3.019 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -0.295 3.117 -1.299 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -0.644 3.275 -3.010 1.00 0.00 H new ATOM 0 HG LEU A 3 2.088 4.047 -2.706 1.00 0.00 H new ATOM 0 HD11 LEU A 3 3.046 2.029 -1.625 1.00 0.00 H new ATOM 0 HD12 LEU A 3 2.030 2.942 -0.484 1.00 0.00 H new ATOM 0 HD13 LEU A 3 1.405 1.457 -1.240 1.00 0.00 H new ATOM 0 HD21 LEU A 3 2.483 2.009 -4.063 1.00 0.00 H new ATOM 0 HD22 LEU A 3 0.844 1.433 -3.676 1.00 0.00 H new ATOM 0 HD23 LEU A 3 1.063 2.904 -4.654 1.00 0.00 H new ATOM 54 N PRO A 4 -2.316 5.847 -2.399 1.00 0.00 N ATOM 55 CA PRO A 4 -3.689 6.256 -1.987 1.00 0.00 C ATOM 56 C PRO A 4 -4.434 5.086 -1.324 1.00 0.00 C ATOM 57 O PRO A 4 -3.995 3.952 -1.391 1.00 0.00 O ATOM 58 CB PRO A 4 -4.347 6.671 -3.302 1.00 0.00 C ATOM 59 CG PRO A 4 -3.583 5.942 -4.359 1.00 0.00 C ATOM 60 CD PRO A 4 -2.166 5.844 -3.862 1.00 0.00 C ATOM 0 HA PRO A 4 -3.695 7.057 -1.247 1.00 0.00 H new ATOM 0 HB2 PRO A 4 -5.403 6.400 -3.319 1.00 0.00 H new ATOM 0 HB3 PRO A 4 -4.293 7.750 -3.448 1.00 0.00 H new ATOM 0 HG2 PRO A 4 -4.005 4.952 -4.531 1.00 0.00 H new ATOM 0 HG3 PRO A 4 -3.626 6.476 -5.308 1.00 0.00 H new ATOM 0 HD2 PRO A 4 -1.679 4.935 -4.214 1.00 0.00 H new ATOM 0 HD3 PRO A 4 -1.561 6.683 -4.205 1.00 0.00 H new ATOM 68 N PRO A 5 -5.536 5.407 -0.687 1.00 0.00 N ATOM 69 CA PRO A 5 -6.344 4.375 0.015 1.00 0.00 C ATOM 70 C PRO A 5 -7.019 3.420 -0.981 1.00 0.00 C ATOM 71 O PRO A 5 -7.638 3.845 -1.940 1.00 0.00 O ATOM 72 CB PRO A 5 -7.377 5.190 0.790 1.00 0.00 C ATOM 73 CG PRO A 5 -7.487 6.479 0.044 1.00 0.00 C ATOM 74 CD PRO A 5 -6.134 6.744 -0.563 1.00 0.00 C ATOM 0 HA PRO A 5 -5.741 3.737 0.661 1.00 0.00 H new ATOM 0 HB2 PRO A 5 -8.336 4.675 0.832 1.00 0.00 H new ATOM 0 HB3 PRO A 5 -7.059 5.355 1.819 1.00 0.00 H new ATOM 0 HG2 PRO A 5 -8.252 6.415 -0.729 1.00 0.00 H new ATOM 0 HG3 PRO A 5 -7.777 7.290 0.713 1.00 0.00 H new ATOM 0 HD2 PRO A 5 -6.220 7.235 -1.532 1.00 0.00 H new ATOM 0 HD3 PRO A 5 -5.532 7.394 0.071 1.00 0.00 H new ATOM 82 N GLY A 6 -6.904 2.134 -0.750 1.00 0.00 N ATOM 83 CA GLY A 6 -7.535 1.137 -1.667 1.00 0.00 C ATOM 84 C GLY A 6 -6.495 0.543 -2.631 1.00 0.00 C ATOM 85 O GLY A 6 -6.829 -0.261 -3.480 1.00 0.00 O ATOM 0 H GLY A 6 -6.397 1.732 0.039 1.00 0.00 H new ATOM 0 HA2 GLY A 6 -7.993 0.339 -1.083 1.00 0.00 H new ATOM 0 HA3 GLY A 6 -8.333 1.614 -2.236 1.00 0.00 H new ATOM 89 N LYS A 7 -5.242 0.922 -2.514 1.00 0.00 N ATOM 90 CA LYS A 7 -4.200 0.363 -3.433 1.00 0.00 C ATOM 91 C LYS A 7 -3.802 -1.053 -2.985 1.00 0.00 C ATOM 92 O LYS A 7 -3.836 -1.357 -1.810 1.00 0.00 O ATOM 93 CB LYS A 7 -3.004 1.312 -3.320 1.00 0.00 C ATOM 94 CG LYS A 7 -3.288 2.594 -4.107 1.00 0.00 C ATOM 95 CD LYS A 7 -3.132 2.328 -5.607 1.00 0.00 C ATOM 96 CE LYS A 7 -1.645 2.335 -5.979 1.00 0.00 C ATOM 97 NZ LYS A 7 -1.560 3.134 -7.236 1.00 0.00 N ATOM 0 H LYS A 7 -4.899 1.591 -1.825 1.00 0.00 H new ATOM 0 HA LYS A 7 -4.561 0.287 -4.459 1.00 0.00 H new ATOM 0 HB2 LYS A 7 -2.814 1.551 -2.274 1.00 0.00 H new ATOM 0 HB3 LYS A 7 -2.106 0.829 -3.705 1.00 0.00 H new ATOM 0 HG2 LYS A 7 -4.297 2.946 -3.894 1.00 0.00 H new ATOM 0 HG3 LYS A 7 -2.603 3.382 -3.795 1.00 0.00 H new ATOM 0 HD2 LYS A 7 -3.577 1.367 -5.864 1.00 0.00 H new ATOM 0 HD3 LYS A 7 -3.664 3.089 -6.179 1.00 0.00 H new ATOM 0 HE2 LYS A 7 -1.043 2.781 -5.187 1.00 0.00 H new ATOM 0 HE3 LYS A 7 -1.272 1.322 -6.130 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 -0.570 3.182 -7.551 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 -2.136 2.682 -7.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 -1.914 4.096 -7.061 1.00 0.00 H new ATOM 111 N PRO A 8 -3.433 -1.872 -3.943 1.00 0.00 N ATOM 112 CA PRO A 8 -3.026 -3.267 -3.634 1.00 0.00 C ATOM 113 C PRO A 8 -1.640 -3.289 -2.969 1.00 0.00 C ATOM 114 O PRO A 8 -0.623 -3.284 -3.635 1.00 0.00 O ATOM 115 CB PRO A 8 -2.995 -3.944 -5.003 1.00 0.00 C ATOM 116 CG PRO A 8 -2.773 -2.835 -5.981 1.00 0.00 C ATOM 117 CD PRO A 8 -3.362 -1.583 -5.382 1.00 0.00 C ATOM 0 HA PRO A 8 -3.698 -3.767 -2.937 1.00 0.00 H new ATOM 0 HB2 PRO A 8 -2.197 -4.684 -5.059 1.00 0.00 H new ATOM 0 HB3 PRO A 8 -3.930 -4.467 -5.205 1.00 0.00 H new ATOM 0 HG2 PRO A 8 -1.709 -2.703 -6.177 1.00 0.00 H new ATOM 0 HG3 PRO A 8 -3.247 -3.064 -6.935 1.00 0.00 H new ATOM 0 HD2 PRO A 8 -2.737 -0.713 -5.583 1.00 0.00 H new ATOM 0 HD3 PRO A 8 -4.348 -1.370 -5.795 1.00 0.00 H new ATOM 125 N CYS A 9 -1.599 -3.311 -1.657 1.00 0.00 N ATOM 126 CA CYS A 9 -0.281 -3.331 -0.949 1.00 0.00 C ATOM 127 C CYS A 9 0.208 -4.773 -0.772 1.00 0.00 C ATOM 128 O CYS A 9 -0.574 -5.684 -0.574 1.00 0.00 O ATOM 129 CB CYS A 9 -0.533 -2.666 0.411 1.00 0.00 C ATOM 130 SG CYS A 9 -1.526 -3.750 1.467 1.00 0.00 S ATOM 0 H CYS A 9 -2.418 -3.316 -1.049 1.00 0.00 H new ATOM 0 HA CYS A 9 0.491 -2.806 -1.511 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.417 -2.445 0.897 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -1.047 -1.715 0.269 1.00 0.00 H new ATOM 135 N TYR A 10 1.498 -4.989 -0.852 1.00 0.00 N ATOM 136 CA TYR A 10 2.037 -6.375 -0.695 1.00 0.00 C ATOM 137 C TYR A 10 2.614 -6.574 0.711 1.00 0.00 C ATOM 138 O TYR A 10 2.853 -5.627 1.436 1.00 0.00 O ATOM 139 CB TYR A 10 3.138 -6.497 -1.751 1.00 0.00 C ATOM 140 CG TYR A 10 2.552 -7.067 -3.021 1.00 0.00 C ATOM 141 CD1 TYR A 10 2.267 -8.435 -3.110 1.00 0.00 C ATOM 142 CD2 TYR A 10 2.288 -6.225 -4.109 1.00 0.00 C ATOM 143 CE1 TYR A 10 1.721 -8.962 -4.286 1.00 0.00 C ATOM 144 CE2 TYR A 10 1.739 -6.751 -5.283 1.00 0.00 C ATOM 145 CZ TYR A 10 1.456 -8.121 -5.373 1.00 0.00 C ATOM 146 OH TYR A 10 0.917 -8.640 -6.531 1.00 0.00 O ATOM 0 H TYR A 10 2.199 -4.267 -1.019 1.00 0.00 H new ATOM 0 HA TYR A 10 1.262 -7.131 -0.824 1.00 0.00 H new ATOM 0 HB2 TYR A 10 3.579 -5.520 -1.947 1.00 0.00 H new ATOM 0 HB3 TYR A 10 3.938 -7.140 -1.386 1.00 0.00 H new ATOM 0 HD1 TYR A 10 2.469 -9.084 -2.271 1.00 0.00 H new ATOM 0 HD2 TYR A 10 2.508 -5.170 -4.041 1.00 0.00 H new ATOM 0 HE1 TYR A 10 1.504 -10.018 -4.355 1.00 0.00 H new ATOM 0 HE2 TYR A 10 1.533 -6.101 -6.121 1.00 0.00 H new ATOM 0 HH TYR A 10 0.795 -7.921 -7.186 1.00 0.00 H new ATOM 156 N GLY A 11 2.834 -7.807 1.098 1.00 0.00 N ATOM 157 CA GLY A 11 3.392 -8.085 2.454 1.00 0.00 C ATOM 158 C GLY A 11 4.895 -7.800 2.464 1.00 0.00 C ATOM 159 O GLY A 11 5.332 -6.763 2.927 1.00 0.00 O ATOM 0 H GLY A 11 2.650 -8.634 0.530 1.00 0.00 H new ATOM 0 HA2 GLY A 11 2.890 -7.466 3.198 1.00 0.00 H new ATOM 0 HA3 GLY A 11 3.208 -9.124 2.727 1.00 0.00 H new ATOM 163 N ALA A 12 5.688 -8.713 1.959 1.00 0.00 N ATOM 164 CA ALA A 12 7.168 -8.500 1.940 1.00 0.00 C ATOM 165 C ALA A 12 7.666 -8.237 0.511 1.00 0.00 C ATOM 166 O ALA A 12 8.798 -8.533 0.178 1.00 0.00 O ATOM 167 CB ALA A 12 7.757 -9.801 2.490 1.00 0.00 C ATOM 0 H ALA A 12 5.374 -9.597 1.559 1.00 0.00 H new ATOM 0 HA ALA A 12 7.464 -7.632 2.530 1.00 0.00 H new ATOM 0 HB1 ALA A 12 8.844 -9.728 2.510 1.00 0.00 H new ATOM 0 HB2 ALA A 12 7.386 -9.969 3.501 1.00 0.00 H new ATOM 0 HB3 ALA A 12 7.461 -10.633 1.851 1.00 0.00 H new ATOM 173 N THR A 13 6.835 -7.670 -0.332 1.00 0.00 N ATOM 174 CA THR A 13 7.266 -7.377 -1.734 1.00 0.00 C ATOM 175 C THR A 13 6.696 -6.029 -2.187 1.00 0.00 C ATOM 176 O THR A 13 5.836 -5.959 -3.046 1.00 0.00 O ATOM 177 CB THR A 13 6.703 -8.521 -2.589 1.00 0.00 C ATOM 178 OG1 THR A 13 7.098 -9.775 -2.041 1.00 0.00 O ATOM 179 CG2 THR A 13 7.241 -8.394 -4.019 1.00 0.00 C ATOM 0 H THR A 13 5.878 -7.398 -0.108 1.00 0.00 H new ATOM 0 HA THR A 13 8.350 -7.312 -1.823 1.00 0.00 H new ATOM 0 HB THR A 13 5.615 -8.464 -2.599 1.00 0.00 H new ATOM 0 HG1 THR A 13 6.735 -10.501 -2.590 1.00 0.00 H new ATOM 0 HG21 THR A 13 6.844 -9.204 -4.630 1.00 0.00 H new ATOM 0 HG22 THR A 13 6.933 -7.437 -4.440 1.00 0.00 H new ATOM 0 HG23 THR A 13 8.329 -8.450 -4.005 1.00 0.00 H new ATOM 187 N GLN A 14 7.176 -4.956 -1.612 1.00 0.00 N ATOM 188 CA GLN A 14 6.674 -3.606 -2.000 1.00 0.00 C ATOM 189 C GLN A 14 7.662 -2.526 -1.544 1.00 0.00 C ATOM 190 O GLN A 14 7.936 -2.382 -0.366 1.00 0.00 O ATOM 191 CB GLN A 14 5.331 -3.457 -1.271 1.00 0.00 C ATOM 192 CG GLN A 14 4.809 -2.028 -1.437 1.00 0.00 C ATOM 193 CD GLN A 14 3.341 -1.961 -1.016 1.00 0.00 C ATOM 194 OE1 GLN A 14 2.456 -2.087 -1.836 1.00 0.00 O ATOM 195 NE2 GLN A 14 3.043 -1.764 0.241 1.00 0.00 N ATOM 0 H GLN A 14 7.896 -4.958 -0.889 1.00 0.00 H new ATOM 0 HA GLN A 14 6.563 -3.498 -3.079 1.00 0.00 H new ATOM 0 HB2 GLN A 14 4.608 -4.167 -1.672 1.00 0.00 H new ATOM 0 HB3 GLN A 14 5.453 -3.689 -0.213 1.00 0.00 H new ATOM 0 HG2 GLN A 14 5.402 -1.342 -0.832 1.00 0.00 H new ATOM 0 HG3 GLN A 14 4.914 -1.711 -2.475 1.00 0.00 H new ATOM 0 HE21 GLN A 14 3.787 -1.658 0.931 1.00 0.00 H new ATOM 0 HE22 GLN A 14 2.067 -1.716 0.532 1.00 0.00 H new ATOM 204 N LYS A 15 8.192 -1.760 -2.468 1.00 0.00 N ATOM 205 CA LYS A 15 9.156 -0.679 -2.087 1.00 0.00 C ATOM 206 C LYS A 15 8.419 0.644 -1.829 1.00 0.00 C ATOM 207 O LYS A 15 9.013 1.708 -1.840 1.00 0.00 O ATOM 208 CB LYS A 15 10.109 -0.552 -3.280 1.00 0.00 C ATOM 209 CG LYS A 15 11.016 -1.784 -3.346 1.00 0.00 C ATOM 210 CD LYS A 15 12.127 -1.552 -4.376 1.00 0.00 C ATOM 211 CE LYS A 15 11.692 -2.109 -5.736 1.00 0.00 C ATOM 212 NZ LYS A 15 12.870 -2.871 -6.244 1.00 0.00 N ATOM 0 H LYS A 15 7.999 -1.836 -3.467 1.00 0.00 H new ATOM 0 HA LYS A 15 9.690 -0.916 -1.166 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.540 -0.457 -4.205 1.00 0.00 H new ATOM 0 HB3 LYS A 15 10.712 0.351 -3.183 1.00 0.00 H new ATOM 0 HG2 LYS A 15 11.451 -1.981 -2.366 1.00 0.00 H new ATOM 0 HG3 LYS A 15 10.432 -2.663 -3.618 1.00 0.00 H new ATOM 0 HD2 LYS A 15 12.342 -0.487 -4.460 1.00 0.00 H new ATOM 0 HD3 LYS A 15 13.046 -2.038 -4.050 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.819 -2.754 -5.636 1.00 0.00 H new ATOM 0 HE3 LYS A 15 11.418 -1.306 -6.420 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.644 -3.281 -7.173 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 13.684 -2.230 -6.337 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 13.104 -3.634 -5.577 1.00 0.00 H new ATOM 226 N ILE A 16 7.134 0.583 -1.593 1.00 0.00 N ATOM 227 CA ILE A 16 6.341 1.819 -1.330 1.00 0.00 C ATOM 228 C ILE A 16 5.266 1.542 -0.261 1.00 0.00 C ATOM 229 O ILE A 16 4.358 0.763 -0.479 1.00 0.00 O ATOM 230 CB ILE A 16 5.718 2.174 -2.690 1.00 0.00 C ATOM 231 CG1 ILE A 16 5.020 3.536 -2.594 1.00 0.00 C ATOM 232 CG2 ILE A 16 4.704 1.103 -3.113 1.00 0.00 C ATOM 233 CD1 ILE A 16 6.049 4.655 -2.780 1.00 0.00 C ATOM 0 H ILE A 16 6.594 -0.282 -1.571 1.00 0.00 H new ATOM 0 HA ILE A 16 6.944 2.640 -0.942 1.00 0.00 H new ATOM 0 HB ILE A 16 6.510 2.219 -3.438 1.00 0.00 H new ATOM 0 HG12 ILE A 16 4.243 3.612 -3.355 1.00 0.00 H new ATOM 0 HG13 ILE A 16 4.529 3.637 -1.626 1.00 0.00 H new ATOM 0 HG21 ILE A 16 4.273 1.371 -4.078 1.00 0.00 H new ATOM 0 HG22 ILE A 16 5.206 0.139 -3.195 1.00 0.00 H new ATOM 0 HG23 ILE A 16 3.912 1.037 -2.367 1.00 0.00 H new ATOM 0 HD11 ILE A 16 5.551 5.622 -2.711 1.00 0.00 H new ATOM 0 HD12 ILE A 16 6.810 4.583 -2.003 1.00 0.00 H new ATOM 0 HD13 ILE A 16 6.520 4.558 -3.758 1.00 0.00 H new ATOM 245 N PRO A 17 5.413 2.183 0.872 1.00 0.00 N ATOM 246 CA PRO A 17 4.447 1.998 1.988 1.00 0.00 C ATOM 247 C PRO A 17 3.139 2.758 1.721 1.00 0.00 C ATOM 248 O PRO A 17 3.139 3.811 1.109 1.00 0.00 O ATOM 249 CB PRO A 17 5.175 2.591 3.190 1.00 0.00 C ATOM 250 CG PRO A 17 6.140 3.583 2.618 1.00 0.00 C ATOM 251 CD PRO A 17 6.481 3.130 1.222 1.00 0.00 C ATOM 0 HA PRO A 17 4.162 0.955 2.129 1.00 0.00 H new ATOM 0 HB2 PRO A 17 4.476 3.072 3.875 1.00 0.00 H new ATOM 0 HB3 PRO A 17 5.695 1.818 3.756 1.00 0.00 H new ATOM 0 HG2 PRO A 17 5.700 4.580 2.601 1.00 0.00 H new ATOM 0 HG3 PRO A 17 7.039 3.642 3.232 1.00 0.00 H new ATOM 0 HD2 PRO A 17 6.510 3.970 0.528 1.00 0.00 H new ATOM 0 HD3 PRO A 17 7.461 2.654 1.187 1.00 0.00 H new ATOM 259 N CYS A 18 2.030 2.238 2.191 1.00 0.00 N ATOM 260 CA CYS A 18 0.718 2.936 1.984 1.00 0.00 C ATOM 261 C CYS A 18 0.672 4.208 2.838 1.00 0.00 C ATOM 262 O CYS A 18 1.414 4.345 3.794 1.00 0.00 O ATOM 263 CB CYS A 18 -0.354 1.946 2.459 1.00 0.00 C ATOM 264 SG CYS A 18 -0.256 0.415 1.497 1.00 0.00 S ATOM 0 H CYS A 18 1.975 1.361 2.709 1.00 0.00 H new ATOM 0 HA CYS A 18 0.567 3.226 0.944 1.00 0.00 H new ATOM 0 HB2 CYS A 18 -0.216 1.729 3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 18 -1.344 2.390 2.351 1.00 0.00 H new ATOM 269 N CYS A 19 -0.196 5.136 2.511 1.00 0.00 N ATOM 270 CA CYS A 19 -0.284 6.392 3.325 1.00 0.00 C ATOM 271 C CYS A 19 -0.645 6.046 4.778 1.00 0.00 C ATOM 272 O CYS A 19 -0.206 6.701 5.706 1.00 0.00 O ATOM 273 CB CYS A 19 -1.388 7.231 2.675 1.00 0.00 C ATOM 274 SG CYS A 19 -0.826 7.843 1.063 1.00 0.00 S ATOM 0 H CYS A 19 -0.842 5.080 1.724 1.00 0.00 H new ATOM 0 HA CYS A 19 0.661 6.935 3.348 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -2.289 6.630 2.552 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -1.649 8.069 3.321 1.00 0.00 H new ATOM 279 N GLY A 20 -1.427 5.011 4.977 1.00 0.00 N ATOM 280 CA GLY A 20 -1.805 4.599 6.361 1.00 0.00 C ATOM 281 C GLY A 20 -1.151 3.251 6.674 1.00 0.00 C ATOM 282 O GLY A 20 -0.045 3.194 7.179 1.00 0.00 O ATOM 0 H GLY A 20 -1.820 4.433 4.234 1.00 0.00 H new ATOM 0 HA2 GLY A 20 -1.480 5.351 7.080 1.00 0.00 H new ATOM 0 HA3 GLY A 20 -2.889 4.521 6.448 1.00 0.00 H new ATOM 286 N VAL A 21 -1.822 2.165 6.370 1.00 0.00 N ATOM 287 CA VAL A 21 -1.238 0.808 6.642 1.00 0.00 C ATOM 288 C VAL A 21 -1.600 -0.157 5.506 1.00 0.00 C ATOM 289 O VAL A 21 -2.304 0.192 4.580 1.00 0.00 O ATOM 290 CB VAL A 21 -1.861 0.327 7.969 1.00 0.00 C ATOM 291 CG1 VAL A 21 -0.916 -0.671 8.643 1.00 0.00 C ATOM 292 CG2 VAL A 21 -2.094 1.508 8.922 1.00 0.00 C ATOM 0 H VAL A 21 -2.749 2.158 5.945 1.00 0.00 H new ATOM 0 HA VAL A 21 -0.151 0.848 6.707 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.818 -0.145 7.748 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.355 -1.012 9.581 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -0.759 -1.525 7.984 1.00 0.00 H new ATOM 0 HG13 VAL A 21 0.040 -0.188 8.844 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -2.534 1.145 9.851 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.143 1.995 9.137 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.771 2.224 8.456 1.00 0.00 H new ATOM 302 N CYS A 22 -1.123 -1.373 5.579 1.00 0.00 N ATOM 303 CA CYS A 22 -1.436 -2.376 4.515 1.00 0.00 C ATOM 304 C CYS A 22 -2.193 -3.562 5.128 1.00 0.00 C ATOM 305 O CYS A 22 -1.636 -4.340 5.882 1.00 0.00 O ATOM 306 CB CYS A 22 -0.073 -2.815 3.963 1.00 0.00 C ATOM 307 SG CYS A 22 -0.267 -4.305 2.947 1.00 0.00 S ATOM 0 H CYS A 22 -0.528 -1.717 6.333 1.00 0.00 H new ATOM 0 HA CYS A 22 -2.070 -1.969 3.727 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.363 -2.013 3.368 1.00 0.00 H new ATOM 0 HB3 CYS A 22 0.615 -3.012 4.785 1.00 0.00 H new ATOM 312 N SER A 23 -3.458 -3.699 4.815 1.00 0.00 N ATOM 313 CA SER A 23 -4.258 -4.829 5.378 1.00 0.00 C ATOM 314 C SER A 23 -5.054 -5.509 4.263 1.00 0.00 C ATOM 315 O SER A 23 -5.644 -4.851 3.426 1.00 0.00 O ATOM 316 CB SER A 23 -5.197 -4.179 6.397 1.00 0.00 C ATOM 317 OG SER A 23 -5.869 -5.194 7.131 1.00 0.00 O ATOM 0 H SER A 23 -3.971 -3.075 4.192 1.00 0.00 H new ATOM 0 HA SER A 23 -3.634 -5.596 5.836 1.00 0.00 H new ATOM 0 HB2 SER A 23 -4.631 -3.539 7.074 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.921 -3.543 5.888 1.00 0.00 H new ATOM 0 HG SER A 23 -6.470 -4.781 7.786 1.00 0.00 H new ATOM 323 N HIS A 24 -5.064 -6.824 4.240 1.00 0.00 N ATOM 324 CA HIS A 24 -5.806 -7.565 3.169 1.00 0.00 C ATOM 325 C HIS A 24 -5.363 -7.067 1.784 1.00 0.00 C ATOM 326 O HIS A 24 -6.161 -6.934 0.876 1.00 0.00 O ATOM 327 CB HIS A 24 -7.292 -7.254 3.411 1.00 0.00 C ATOM 328 CG HIS A 24 -7.816 -8.102 4.542 1.00 0.00 C ATOM 329 ND1 HIS A 24 -9.146 -8.484 4.620 1.00 0.00 N ATOM 330 CD2 HIS A 24 -7.205 -8.644 5.648 1.00 0.00 C ATOM 331 CE1 HIS A 24 -9.291 -9.222 5.737 1.00 0.00 C ATOM 332 NE2 HIS A 24 -8.139 -9.350 6.400 1.00 0.00 N ATOM 0 H HIS A 24 -4.588 -7.416 4.920 1.00 0.00 H new ATOM 0 HA HIS A 24 -5.613 -8.637 3.200 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -7.417 -6.198 3.649 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -7.865 -7.447 2.504 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -6.159 -8.538 5.896 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -10.226 -9.658 6.058 1.00 0.00 H new ATOM 0 HE2 HIS A 24 -7.978 -9.856 7.271 1.00 0.00 H new ATOM 340 N ASN A 25 -4.085 -6.780 1.632 1.00 0.00 N ATOM 341 CA ASN A 25 -3.554 -6.273 0.326 1.00 0.00 C ATOM 342 C ASN A 25 -4.210 -4.933 -0.043 1.00 0.00 C ATOM 343 O ASN A 25 -4.466 -4.657 -1.198 1.00 0.00 O ATOM 344 CB ASN A 25 -3.895 -7.354 -0.707 1.00 0.00 C ATOM 345 CG ASN A 25 -2.732 -7.503 -1.694 1.00 0.00 C ATOM 346 OD1 ASN A 25 -1.863 -8.330 -1.504 1.00 0.00 O ATOM 347 ND2 ASN A 25 -2.678 -6.730 -2.745 1.00 0.00 N ATOM 0 H ASN A 25 -3.384 -6.878 2.367 1.00 0.00 H new ATOM 0 HA ASN A 25 -2.480 -6.090 0.371 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -4.085 -8.303 -0.206 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -4.807 -7.087 -1.241 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -1.906 -6.821 -3.406 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -3.407 -6.035 -2.905 1.00 0.00 H new ATOM 354 N LYS A 26 -4.481 -4.096 0.935 1.00 0.00 N ATOM 355 CA LYS A 26 -5.120 -2.772 0.646 1.00 0.00 C ATOM 356 C LYS A 26 -4.417 -1.662 1.436 1.00 0.00 C ATOM 357 O LYS A 26 -4.099 -1.827 2.600 1.00 0.00 O ATOM 358 CB LYS A 26 -6.577 -2.902 1.111 1.00 0.00 C ATOM 359 CG LYS A 26 -7.216 -4.165 0.520 1.00 0.00 C ATOM 360 CD LYS A 26 -8.321 -3.774 -0.465 1.00 0.00 C ATOM 361 CE LYS A 26 -7.761 -3.778 -1.892 1.00 0.00 C ATOM 362 NZ LYS A 26 -8.765 -4.525 -2.707 1.00 0.00 N ATOM 0 H LYS A 26 -4.286 -4.275 1.920 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.053 -2.516 -0.411 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.616 -2.942 2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -7.143 -2.023 0.804 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.459 -4.764 0.013 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.629 -4.782 1.318 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -9.154 -4.472 -0.388 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.709 -2.786 -0.218 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.628 -2.763 -2.265 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -6.785 -4.262 -1.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.447 -4.567 -3.696 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.866 -5.491 -2.334 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.683 -4.038 -2.659 1.00 0.00 H new ATOM 376 N CYS A 27 -4.185 -0.530 0.820 1.00 0.00 N ATOM 377 CA CYS A 27 -3.516 0.594 1.545 1.00 0.00 C ATOM 378 C CYS A 27 -4.556 1.374 2.357 1.00 0.00 C ATOM 379 O CYS A 27 -5.333 2.135 1.816 1.00 0.00 O ATOM 380 CB CYS A 27 -2.909 1.489 0.457 1.00 0.00 C ATOM 381 SG CYS A 27 -1.366 0.764 -0.157 1.00 0.00 S ATOM 0 H CYS A 27 -4.429 -0.336 -0.151 1.00 0.00 H new ATOM 0 HA CYS A 27 -2.754 0.238 2.238 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -3.616 1.607 -0.364 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -2.718 2.484 0.859 1.00 0.00 H new ATOM 386 N THR A 28 -4.579 1.186 3.651 1.00 0.00 N ATOM 387 CA THR A 28 -5.572 1.917 4.502 1.00 0.00 C ATOM 388 C THR A 28 -4.977 3.252 4.991 1.00 0.00 C ATOM 389 O THR A 28 -4.178 3.825 4.264 1.00 0.00 O ATOM 390 CB THR A 28 -5.868 0.973 5.678 1.00 0.00 C ATOM 391 OG1 THR A 28 -4.655 0.641 6.341 1.00 0.00 O ATOM 392 CG2 THR A 28 -6.534 -0.304 5.157 1.00 0.00 C ATOM 393 OXT THR A 28 -5.335 3.682 6.077 1.00 0.00 O ATOM 0 H THR A 28 -3.954 0.559 4.158 1.00 0.00 H new ATOM 0 HA THR A 28 -6.481 2.168 3.956 1.00 0.00 H new ATOM 0 HB THR A 28 -6.538 1.470 6.379 1.00 0.00 H new ATOM 0 HG1 THR A 28 -4.731 -0.254 6.733 1.00 0.00 H new ATOM 0 HG21 THR A 28 -6.743 -0.972 5.992 1.00 0.00 H new ATOM 0 HG22 THR A 28 -7.467 -0.049 4.654 1.00 0.00 H new ATOM 0 HG23 THR A 28 -5.867 -0.801 4.453 1.00 0.00 H new TER 401 THR A 28