USER MOD reduce.3.24.130724 H: found=0, std=0, add=344, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 344 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 22 GLN : amide:sc= 0 X(o=-0.0078,f=-0.0078) USER MOD Set 1.2: A 26 LYS NZ :NH3+ -128:sc=-0.00778 (180deg=-0.264) USER MOD Single : A 1 VAL N :NH3+ -162:sc= -0.275 (180deg=-1.11) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -110:sc= -0.386 USER MOD Single : A 27 ASN : amide:sc= -4.25 K(o=-4.3,f=-5.4!) USER MOD Single : A 32 LYS NZ :NH3+ -159:sc= -0.0667 (180deg=-0.468) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -2.991 -7.780 7.105 1.00 0.00 N ATOM 2 CA VAL A 1 -3.378 -9.104 6.560 1.00 0.00 C ATOM 3 C VAL A 1 -2.478 -9.467 5.386 1.00 0.00 C ATOM 4 O VAL A 1 -1.979 -8.602 4.692 1.00 0.00 O ATOM 5 CB VAL A 1 -4.837 -9.059 6.070 1.00 0.00 C ATOM 6 CG1 VAL A 1 -5.349 -10.489 5.879 1.00 0.00 C ATOM 7 CG2 VAL A 1 -5.697 -8.356 7.121 1.00 0.00 C ATOM 0 H1 VAL A 1 -3.381 -7.671 8.063 1.00 0.00 H new ATOM 0 H2 VAL A 1 -1.954 -7.710 7.144 1.00 0.00 H new ATOM 0 H3 VAL A 1 -3.366 -7.029 6.491 1.00 0.00 H new ATOM 0 HA VAL A 1 -3.273 -9.850 7.348 1.00 0.00 H new ATOM 0 HB VAL A 1 -4.891 -8.519 5.125 1.00 0.00 H new ATOM 0 HG11 VAL A 1 -6.382 -10.462 5.532 1.00 0.00 H new ATOM 0 HG12 VAL A 1 -4.731 -11.001 5.141 1.00 0.00 H new ATOM 0 HG13 VAL A 1 -5.299 -11.023 6.828 1.00 0.00 H new ATOM 0 HG21 VAL A 1 -6.732 -8.321 6.780 1.00 0.00 H new ATOM 0 HG22 VAL A 1 -5.643 -8.905 8.061 1.00 0.00 H new ATOM 0 HG23 VAL A 1 -5.330 -7.341 7.272 1.00 0.00 H new ATOM 19 N ILE A 2 -2.283 -10.741 5.183 1.00 0.00 N ATOM 20 CA ILE A 2 -1.418 -11.176 4.057 1.00 0.00 C ATOM 21 C ILE A 2 -1.993 -10.698 2.728 1.00 0.00 C ATOM 22 O ILE A 2 -3.091 -10.176 2.678 1.00 0.00 O ATOM 23 CB ILE A 2 -1.362 -12.715 4.055 1.00 0.00 C ATOM 24 CG1 ILE A 2 -1.119 -13.238 5.487 1.00 0.00 C ATOM 25 CG2 ILE A 2 -0.206 -13.188 3.114 1.00 0.00 C ATOM 26 CD1 ILE A 2 0.054 -12.489 6.135 1.00 0.00 C ATOM 0 H ILE A 2 -2.683 -11.493 5.745 1.00 0.00 H new ATOM 0 HA ILE A 2 -0.422 -10.752 4.181 1.00 0.00 H new ATOM 0 HB ILE A 2 -2.311 -13.110 3.694 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.019 -13.107 6.087 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -0.907 -14.307 5.460 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -0.163 -14.277 3.110 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -0.391 -12.828 2.102 1.00 0.00 H new ATOM 0 HG23 ILE A 2 0.742 -12.789 3.474 1.00 0.00 H new ATOM 0 HD11 ILE A 2 0.214 -12.868 7.144 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.956 -12.643 5.542 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -0.174 -11.424 6.179 1.00 0.00 H new ATOM 38 N ALA A 3 -1.245 -10.883 1.671 1.00 0.00 N ATOM 39 CA ALA A 3 -1.739 -10.443 0.336 1.00 0.00 C ATOM 40 C ALA A 3 -1.018 -11.186 -0.785 1.00 0.00 C ATOM 41 O ALA A 3 -0.533 -12.284 -0.593 1.00 0.00 O ATOM 42 CB ALA A 3 -1.464 -8.938 0.193 1.00 0.00 C ATOM 0 H ALA A 3 -0.322 -11.316 1.675 1.00 0.00 H new ATOM 0 HA ALA A 3 -2.805 -10.657 0.262 1.00 0.00 H new ATOM 0 HB1 ALA A 3 -1.818 -8.594 -0.779 1.00 0.00 H new ATOM 0 HB2 ALA A 3 -1.986 -8.396 0.982 1.00 0.00 H new ATOM 0 HB3 ALA A 3 -0.393 -8.755 0.274 1.00 0.00 H new ATOM 48 N MET A 4 -0.959 -10.573 -1.941 1.00 0.00 N ATOM 49 CA MET A 4 -0.276 -11.233 -3.081 1.00 0.00 C ATOM 50 C MET A 4 1.263 -11.167 -2.908 1.00 0.00 C ATOM 51 O MET A 4 1.768 -10.247 -2.296 1.00 0.00 O ATOM 52 CB MET A 4 -0.662 -10.474 -4.363 1.00 0.00 C ATOM 53 CG MET A 4 -2.165 -10.625 -4.594 1.00 0.00 C ATOM 54 SD MET A 4 -2.870 -9.828 -6.057 1.00 0.00 S ATOM 55 CE MET A 4 -4.593 -10.286 -5.744 1.00 0.00 C ATOM 0 H MET A 4 -1.352 -9.653 -2.138 1.00 0.00 H new ATOM 0 HA MET A 4 -0.577 -12.280 -3.131 1.00 0.00 H new ATOM 0 HB2 MET A 4 -0.399 -9.420 -4.271 1.00 0.00 H new ATOM 0 HB3 MET A 4 -0.108 -10.868 -5.215 1.00 0.00 H new ATOM 0 HG2 MET A 4 -2.391 -11.690 -4.649 1.00 0.00 H new ATOM 0 HG3 MET A 4 -2.681 -10.234 -3.717 1.00 0.00 H new ATOM 0 HE1 MET A 4 -5.225 -9.891 -6.539 1.00 0.00 H new ATOM 0 HE2 MET A 4 -4.681 -11.372 -5.716 1.00 0.00 H new ATOM 0 HE3 MET A 4 -4.912 -9.871 -4.788 1.00 0.00 H new ATOM 65 N PRO A 5 1.996 -12.161 -3.444 1.00 0.00 N ATOM 66 CA PRO A 5 3.462 -12.170 -3.326 1.00 0.00 C ATOM 67 C PRO A 5 4.109 -11.030 -4.150 1.00 0.00 C ATOM 68 O PRO A 5 5.213 -11.172 -4.637 1.00 0.00 O ATOM 69 CB PRO A 5 3.892 -13.559 -3.908 1.00 0.00 C ATOM 70 CG PRO A 5 2.639 -14.158 -4.623 1.00 0.00 C ATOM 71 CD PRO A 5 1.419 -13.331 -4.155 1.00 0.00 C ATOM 0 HA PRO A 5 3.781 -12.019 -2.295 1.00 0.00 H new ATOM 0 HB2 PRO A 5 4.719 -13.445 -4.609 1.00 0.00 H new ATOM 0 HB3 PRO A 5 4.237 -14.221 -3.113 1.00 0.00 H new ATOM 0 HG2 PRO A 5 2.750 -14.105 -5.706 1.00 0.00 H new ATOM 0 HG3 PRO A 5 2.514 -15.210 -4.367 1.00 0.00 H new ATOM 0 HD2 PRO A 5 0.808 -13.016 -5.001 1.00 0.00 H new ATOM 0 HD3 PRO A 5 0.776 -13.915 -3.497 1.00 0.00 H new ATOM 79 N SER A 6 3.416 -9.922 -4.289 1.00 0.00 N ATOM 80 CA SER A 6 4.005 -8.792 -5.080 1.00 0.00 C ATOM 81 C SER A 6 3.486 -7.438 -4.607 1.00 0.00 C ATOM 82 O SER A 6 4.148 -6.431 -4.771 1.00 0.00 O ATOM 83 CB SER A 6 3.599 -8.976 -6.553 1.00 0.00 C ATOM 84 OG SER A 6 4.094 -7.810 -7.196 1.00 0.00 O ATOM 0 H SER A 6 2.489 -9.753 -3.899 1.00 0.00 H new ATOM 0 HA SER A 6 5.087 -8.808 -4.950 1.00 0.00 H new ATOM 0 HB2 SER A 6 4.035 -9.881 -6.977 1.00 0.00 H new ATOM 0 HB3 SER A 6 2.518 -9.062 -6.661 1.00 0.00 H new ATOM 0 HG SER A 6 3.877 -7.846 -8.151 1.00 0.00 H new ATOM 90 N VAL A 7 2.319 -7.428 -4.027 1.00 0.00 N ATOM 91 CA VAL A 7 1.759 -6.139 -3.544 1.00 0.00 C ATOM 92 C VAL A 7 2.437 -5.693 -2.250 1.00 0.00 C ATOM 93 O VAL A 7 3.041 -4.638 -2.190 1.00 0.00 O ATOM 94 CB VAL A 7 0.253 -6.330 -3.284 1.00 0.00 C ATOM 95 CG1 VAL A 7 -0.323 -5.051 -2.666 1.00 0.00 C ATOM 96 CG2 VAL A 7 -0.456 -6.607 -4.614 1.00 0.00 C ATOM 0 H VAL A 7 1.735 -8.249 -3.868 1.00 0.00 H new ATOM 0 HA VAL A 7 1.931 -5.373 -4.300 1.00 0.00 H new ATOM 0 HB VAL A 7 0.103 -7.167 -2.602 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -1.389 -5.184 -2.481 1.00 0.00 H new ATOM 0 HG12 VAL A 7 0.185 -4.841 -1.725 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -0.175 -4.217 -3.352 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -1.523 -6.743 -4.436 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -0.305 -5.765 -5.289 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -0.045 -7.511 -5.064 1.00 0.00 H new ATOM 106 N ARG A 8 2.330 -6.498 -1.235 1.00 0.00 N ATOM 107 CA ARG A 8 2.966 -6.119 0.048 1.00 0.00 C ATOM 108 C ARG A 8 4.477 -6.027 -0.099 1.00 0.00 C ATOM 109 O ARG A 8 5.107 -5.171 0.488 1.00 0.00 O ATOM 110 CB ARG A 8 2.641 -7.184 1.098 1.00 0.00 C ATOM 111 CG ARG A 8 3.035 -6.648 2.476 1.00 0.00 C ATOM 112 CD ARG A 8 2.565 -7.624 3.557 1.00 0.00 C ATOM 113 NE ARG A 8 2.640 -6.944 4.885 1.00 0.00 N ATOM 114 CZ ARG A 8 2.463 -7.639 5.976 1.00 0.00 C ATOM 115 NH1 ARG A 8 1.571 -8.590 5.982 1.00 0.00 N ATOM 116 NH2 ARG A 8 3.182 -7.352 7.027 1.00 0.00 N ATOM 0 H ARG A 8 1.836 -7.390 -1.238 1.00 0.00 H new ATOM 0 HA ARG A 8 2.582 -5.145 0.350 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.578 -7.425 1.076 1.00 0.00 H new ATOM 0 HB3 ARG A 8 3.182 -8.106 0.882 1.00 0.00 H new ATOM 0 HG2 ARG A 8 4.116 -6.519 2.532 1.00 0.00 H new ATOM 0 HG3 ARG A 8 2.588 -5.667 2.638 1.00 0.00 H new ATOM 0 HD2 ARG A 8 1.544 -7.947 3.356 1.00 0.00 H new ATOM 0 HD3 ARG A 8 3.188 -8.518 3.555 1.00 0.00 H new ATOM 0 HE ARG A 8 2.828 -5.943 4.939 1.00 0.00 H new ATOM 0 HH11 ARG A 8 1.024 -8.782 5.143 1.00 0.00 H new ATOM 0 HH12 ARG A 8 1.420 -9.142 6.826 1.00 0.00 H new ATOM 0 HH21 ARG A 8 3.867 -6.597 6.986 1.00 0.00 H new ATOM 0 HH22 ARG A 8 3.059 -7.883 7.889 1.00 0.00 H new ATOM 130 N LYS A 9 5.038 -6.909 -0.881 1.00 0.00 N ATOM 131 CA LYS A 9 6.501 -6.875 -1.067 1.00 0.00 C ATOM 132 C LYS A 9 6.943 -5.507 -1.558 1.00 0.00 C ATOM 133 O LYS A 9 7.957 -4.993 -1.130 1.00 0.00 O ATOM 134 CB LYS A 9 6.880 -7.940 -2.107 1.00 0.00 C ATOM 135 CG LYS A 9 6.387 -9.324 -1.636 1.00 0.00 C ATOM 136 CD LYS A 9 6.948 -9.636 -0.226 1.00 0.00 C ATOM 137 CE LYS A 9 7.005 -11.157 -0.016 1.00 0.00 C ATOM 138 NZ LYS A 9 7.230 -11.479 1.422 1.00 0.00 N ATOM 0 H LYS A 9 4.545 -7.642 -1.391 1.00 0.00 H new ATOM 0 HA LYS A 9 6.995 -7.075 -0.116 1.00 0.00 H new ATOM 0 HB2 LYS A 9 6.437 -7.694 -3.072 1.00 0.00 H new ATOM 0 HB3 LYS A 9 7.961 -7.957 -2.248 1.00 0.00 H new ATOM 0 HG2 LYS A 9 5.297 -9.343 -1.615 1.00 0.00 H new ATOM 0 HG3 LYS A 9 6.706 -10.092 -2.341 1.00 0.00 H new ATOM 0 HD2 LYS A 9 7.944 -9.207 -0.117 1.00 0.00 H new ATOM 0 HD3 LYS A 9 6.318 -9.177 0.536 1.00 0.00 H new ATOM 0 HE2 LYS A 9 6.074 -11.612 -0.355 1.00 0.00 H new ATOM 0 HE3 LYS A 9 7.806 -11.583 -0.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 7.266 -12.511 1.545 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 8.130 -11.062 1.735 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 6.452 -11.089 1.991 1.00 0.00 H new ATOM 152 N TYR A 10 6.182 -4.934 -2.449 1.00 0.00 N ATOM 153 CA TYR A 10 6.564 -3.607 -2.953 1.00 0.00 C ATOM 154 C TYR A 10 6.693 -2.650 -1.778 1.00 0.00 C ATOM 155 O TYR A 10 7.684 -1.967 -1.625 1.00 0.00 O ATOM 156 CB TYR A 10 5.457 -3.122 -3.920 1.00 0.00 C ATOM 157 CG TYR A 10 5.520 -1.601 -4.065 1.00 0.00 C ATOM 158 CD1 TYR A 10 6.321 -1.018 -5.017 1.00 0.00 C ATOM 159 CD2 TYR A 10 4.788 -0.801 -3.223 1.00 0.00 C ATOM 160 CE1 TYR A 10 6.390 0.357 -5.123 1.00 0.00 C ATOM 161 CE2 TYR A 10 4.850 0.565 -3.322 1.00 0.00 C ATOM 162 CZ TYR A 10 5.653 1.161 -4.274 1.00 0.00 C ATOM 163 OH TYR A 10 5.720 2.536 -4.378 1.00 0.00 O ATOM 0 H TYR A 10 5.326 -5.328 -2.839 1.00 0.00 H new ATOM 0 HA TYR A 10 7.518 -3.650 -3.479 1.00 0.00 H new ATOM 0 HB2 TYR A 10 5.581 -3.594 -4.895 1.00 0.00 H new ATOM 0 HB3 TYR A 10 4.478 -3.420 -3.544 1.00 0.00 H new ATOM 0 HD1 TYR A 10 6.899 -1.638 -5.686 1.00 0.00 H new ATOM 0 HD2 TYR A 10 4.156 -1.253 -2.473 1.00 0.00 H new ATOM 0 HE1 TYR A 10 7.023 0.807 -5.873 1.00 0.00 H new ATOM 0 HE2 TYR A 10 4.267 1.179 -2.651 1.00 0.00 H new ATOM 0 HH TYR A 10 5.137 2.944 -3.704 1.00 0.00 H new ATOM 173 N ALA A 11 5.678 -2.625 -0.974 1.00 0.00 N ATOM 174 CA ALA A 11 5.700 -1.731 0.202 1.00 0.00 C ATOM 175 C ALA A 11 6.988 -1.917 0.978 1.00 0.00 C ATOM 176 O ALA A 11 7.634 -0.966 1.374 1.00 0.00 O ATOM 177 CB ALA A 11 4.515 -2.101 1.111 1.00 0.00 C ATOM 0 H ALA A 11 4.833 -3.186 -1.081 1.00 0.00 H new ATOM 0 HA ALA A 11 5.630 -0.694 -0.127 1.00 0.00 H new ATOM 0 HB1 ALA A 11 4.512 -1.452 1.987 1.00 0.00 H new ATOM 0 HB2 ALA A 11 3.582 -1.974 0.562 1.00 0.00 H new ATOM 0 HB3 ALA A 11 4.611 -3.139 1.429 1.00 0.00 H new ATOM 183 N ARG A 12 7.335 -3.144 1.174 1.00 0.00 N ATOM 184 CA ARG A 12 8.571 -3.447 1.919 1.00 0.00 C ATOM 185 C ARG A 12 9.792 -2.911 1.183 1.00 0.00 C ATOM 186 O ARG A 12 10.651 -2.286 1.774 1.00 0.00 O ATOM 187 CB ARG A 12 8.695 -4.971 2.047 1.00 0.00 C ATOM 188 CG ARG A 12 7.532 -5.493 2.894 1.00 0.00 C ATOM 189 CD ARG A 12 7.772 -6.965 3.224 1.00 0.00 C ATOM 190 NE ARG A 12 8.861 -7.060 4.240 1.00 0.00 N ATOM 191 CZ ARG A 12 8.966 -8.138 4.971 1.00 0.00 C ATOM 192 NH1 ARG A 12 9.523 -9.200 4.456 1.00 0.00 N ATOM 193 NH2 ARG A 12 8.505 -8.117 6.193 1.00 0.00 N ATOM 0 H ARG A 12 6.812 -3.957 0.848 1.00 0.00 H new ATOM 0 HA ARG A 12 8.523 -2.975 2.900 1.00 0.00 H new ATOM 0 HB2 ARG A 12 8.681 -5.435 1.061 1.00 0.00 H new ATOM 0 HB3 ARG A 12 9.646 -5.234 2.509 1.00 0.00 H new ATOM 0 HG2 ARG A 12 7.445 -4.912 3.812 1.00 0.00 H new ATOM 0 HG3 ARG A 12 6.592 -5.378 2.354 1.00 0.00 H new ATOM 0 HD2 ARG A 12 6.858 -7.420 3.607 1.00 0.00 H new ATOM 0 HD3 ARG A 12 8.048 -7.513 2.323 1.00 0.00 H new ATOM 0 HE ARG A 12 9.518 -6.290 4.363 1.00 0.00 H new ATOM 0 HH11 ARG A 12 9.869 -9.180 3.497 1.00 0.00 H new ATOM 0 HH12 ARG A 12 9.613 -10.050 5.013 1.00 0.00 H new ATOM 0 HH21 ARG A 12 8.073 -7.269 6.560 1.00 0.00 H new ATOM 0 HH22 ARG A 12 8.577 -8.948 6.780 1.00 0.00 H new ATOM 207 N GLU A 13 9.848 -3.164 -0.097 1.00 0.00 N ATOM 208 CA GLU A 13 11.008 -2.673 -0.883 1.00 0.00 C ATOM 209 C GLU A 13 11.221 -1.180 -0.658 1.00 0.00 C ATOM 210 O GLU A 13 12.289 -0.754 -0.267 1.00 0.00 O ATOM 211 CB GLU A 13 10.725 -2.917 -2.376 1.00 0.00 C ATOM 212 CG GLU A 13 10.853 -4.411 -2.678 1.00 0.00 C ATOM 213 CD GLU A 13 10.591 -4.651 -4.165 1.00 0.00 C ATOM 214 OE1 GLU A 13 11.351 -4.098 -4.943 1.00 0.00 O ATOM 215 OE2 GLU A 13 9.644 -5.369 -4.441 1.00 0.00 O ATOM 0 H GLU A 13 9.147 -3.684 -0.625 1.00 0.00 H new ATOM 0 HA GLU A 13 11.904 -3.205 -0.565 1.00 0.00 H new ATOM 0 HB2 GLU A 13 9.724 -2.568 -2.630 1.00 0.00 H new ATOM 0 HB3 GLU A 13 11.426 -2.349 -2.988 1.00 0.00 H new ATOM 0 HG2 GLU A 13 11.849 -4.763 -2.411 1.00 0.00 H new ATOM 0 HG3 GLU A 13 10.143 -4.977 -2.076 1.00 0.00 H new ATOM 222 N LYS A 14 10.197 -0.412 -0.909 1.00 0.00 N ATOM 223 CA LYS A 14 10.318 1.052 -0.715 1.00 0.00 C ATOM 224 C LYS A 14 10.470 1.393 0.761 1.00 0.00 C ATOM 225 O LYS A 14 11.499 1.874 1.189 1.00 0.00 O ATOM 226 CB LYS A 14 9.030 1.716 -1.247 1.00 0.00 C ATOM 227 CG LYS A 14 9.006 1.653 -2.793 1.00 0.00 C ATOM 228 CD LYS A 14 9.736 2.873 -3.379 1.00 0.00 C ATOM 229 CE LYS A 14 10.040 2.614 -4.857 1.00 0.00 C ATOM 230 NZ LYS A 14 10.790 3.758 -5.446 1.00 0.00 N ATOM 0 H LYS A 14 9.288 -0.737 -1.238 1.00 0.00 H new ATOM 0 HA LYS A 14 11.198 1.412 -1.248 1.00 0.00 H new ATOM 0 HB2 LYS A 14 8.155 1.210 -0.840 1.00 0.00 H new ATOM 0 HB3 LYS A 14 8.981 2.753 -0.916 1.00 0.00 H new ATOM 0 HG2 LYS A 14 9.482 0.734 -3.135 1.00 0.00 H new ATOM 0 HG3 LYS A 14 7.976 1.630 -3.149 1.00 0.00 H new ATOM 0 HD2 LYS A 14 9.120 3.766 -3.273 1.00 0.00 H new ATOM 0 HD3 LYS A 14 10.661 3.056 -2.832 1.00 0.00 H new ATOM 0 HE2 LYS A 14 10.623 1.699 -4.959 1.00 0.00 H new ATOM 0 HE3 LYS A 14 9.110 2.462 -5.404 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 10.987 3.564 -6.449 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 10.220 4.624 -5.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 11.687 3.885 -4.935 1.00 0.00 H new ATOM 244 N GLY A 15 9.431 1.131 1.518 1.00 0.00 N ATOM 245 CA GLY A 15 9.469 1.427 2.987 1.00 0.00 C ATOM 246 C GLY A 15 8.183 2.137 3.401 1.00 0.00 C ATOM 247 O GLY A 15 8.203 3.278 3.814 1.00 0.00 O ATOM 0 H GLY A 15 8.558 0.725 1.182 1.00 0.00 H new ATOM 0 HA2 GLY A 15 9.583 0.502 3.552 1.00 0.00 H new ATOM 0 HA3 GLY A 15 10.332 2.051 3.220 1.00 0.00 H new ATOM 251 N VAL A 16 7.080 1.436 3.282 1.00 0.00 N ATOM 252 CA VAL A 16 5.766 2.037 3.659 1.00 0.00 C ATOM 253 C VAL A 16 4.873 0.993 4.329 1.00 0.00 C ATOM 254 O VAL A 16 4.821 -0.146 3.909 1.00 0.00 O ATOM 255 CB VAL A 16 5.083 2.531 2.356 1.00 0.00 C ATOM 256 CG1 VAL A 16 3.606 2.865 2.617 1.00 0.00 C ATOM 257 CG2 VAL A 16 5.796 3.794 1.866 1.00 0.00 C ATOM 0 H VAL A 16 7.035 0.476 2.941 1.00 0.00 H new ATOM 0 HA VAL A 16 5.921 2.858 4.359 1.00 0.00 H new ATOM 0 HB VAL A 16 5.143 1.743 1.606 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.142 3.210 1.693 1.00 0.00 H new ATOM 0 HG12 VAL A 16 3.089 1.974 2.972 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.538 3.649 3.372 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.322 4.147 0.950 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.731 4.568 2.630 1.00 0.00 H new ATOM 0 HG23 VAL A 16 6.843 3.567 1.668 1.00 0.00 H new ATOM 267 N ASP A 17 4.185 1.406 5.364 1.00 0.00 N ATOM 268 CA ASP A 17 3.289 0.457 6.078 1.00 0.00 C ATOM 269 C ASP A 17 1.934 0.372 5.381 1.00 0.00 C ATOM 270 O ASP A 17 1.150 1.299 5.424 1.00 0.00 O ATOM 271 CB ASP A 17 3.083 0.970 7.508 1.00 0.00 C ATOM 272 CG ASP A 17 2.318 -0.078 8.321 1.00 0.00 C ATOM 273 OD1 ASP A 17 1.473 -0.719 7.716 1.00 0.00 O ATOM 274 OD2 ASP A 17 2.623 -0.179 9.496 1.00 0.00 O ATOM 0 H ASP A 17 4.207 2.354 5.741 1.00 0.00 H new ATOM 0 HA ASP A 17 3.743 -0.534 6.082 1.00 0.00 H new ATOM 0 HB2 ASP A 17 4.047 1.175 7.974 1.00 0.00 H new ATOM 0 HB3 ASP A 17 2.530 1.909 7.493 1.00 0.00 H new ATOM 279 N ILE A 18 1.689 -0.744 4.757 1.00 0.00 N ATOM 280 CA ILE A 18 0.397 -0.930 4.043 1.00 0.00 C ATOM 281 C ILE A 18 -0.787 -0.432 4.883 1.00 0.00 C ATOM 282 O ILE A 18 -1.700 0.190 4.378 1.00 0.00 O ATOM 283 CB ILE A 18 0.255 -2.448 3.740 1.00 0.00 C ATOM 284 CG1 ILE A 18 -0.642 -2.660 2.518 1.00 0.00 C ATOM 285 CG2 ILE A 18 -0.372 -3.195 4.952 1.00 0.00 C ATOM 286 CD1 ILE A 18 -0.612 -4.140 2.103 1.00 0.00 C ATOM 0 H ILE A 18 2.329 -1.537 4.710 1.00 0.00 H new ATOM 0 HA ILE A 18 0.391 -0.347 3.122 1.00 0.00 H new ATOM 0 HB ILE A 18 1.251 -2.845 3.545 1.00 0.00 H new ATOM 0 HG12 ILE A 18 -1.664 -2.358 2.748 1.00 0.00 H new ATOM 0 HG13 ILE A 18 -0.302 -2.034 1.693 1.00 0.00 H new ATOM 0 HG21 ILE A 18 -0.462 -4.256 4.718 1.00 0.00 H new ATOM 0 HG22 ILE A 18 0.266 -3.069 5.827 1.00 0.00 H new ATOM 0 HG23 ILE A 18 -1.360 -2.784 5.161 1.00 0.00 H new ATOM 0 HD11 ILE A 18 -1.252 -4.287 1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 18 0.410 -4.428 1.855 1.00 0.00 H new ATOM 0 HD13 ILE A 18 -0.973 -4.756 2.927 1.00 0.00 H new ATOM 298 N ARG A 19 -0.734 -0.722 6.142 1.00 0.00 N ATOM 299 CA ARG A 19 -1.830 -0.292 7.059 1.00 0.00 C ATOM 300 C ARG A 19 -2.160 1.200 6.914 1.00 0.00 C ATOM 301 O ARG A 19 -3.281 1.562 6.621 1.00 0.00 O ATOM 302 CB ARG A 19 -1.367 -0.552 8.503 1.00 0.00 C ATOM 303 CG ARG A 19 -2.501 -0.210 9.474 1.00 0.00 C ATOM 304 CD ARG A 19 -2.088 -0.617 10.892 1.00 0.00 C ATOM 305 NE ARG A 19 -0.904 0.190 11.305 1.00 0.00 N ATOM 306 CZ ARG A 19 -0.368 -0.018 12.478 1.00 0.00 C ATOM 307 NH1 ARG A 19 -1.017 0.361 13.546 1.00 0.00 N ATOM 308 NH2 ARG A 19 0.801 -0.596 12.543 1.00 0.00 N ATOM 0 H ARG A 19 0.023 -1.242 6.587 1.00 0.00 H new ATOM 0 HA ARG A 19 -2.728 -0.856 6.808 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -1.076 -1.596 8.620 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -0.487 0.051 8.728 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -2.718 0.858 9.438 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.414 -0.731 9.184 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.914 -0.456 11.585 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -1.848 -1.680 10.924 1.00 0.00 H new ATOM 0 HE ARG A 19 -0.517 0.896 10.679 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -1.928 0.812 13.456 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -0.613 0.206 14.470 1.00 0.00 H new ATOM 0 HH21 ARG A 19 1.279 -0.877 11.687 1.00 0.00 H new ATOM 0 HH22 ARG A 19 1.236 -0.767 13.450 1.00 0.00 H new ATOM 322 N LEU A 20 -1.177 2.033 7.126 1.00 0.00 N ATOM 323 CA LEU A 20 -1.411 3.497 7.012 1.00 0.00 C ATOM 324 C LEU A 20 -2.001 3.886 5.660 1.00 0.00 C ATOM 325 O LEU A 20 -2.706 4.869 5.554 1.00 0.00 O ATOM 326 CB LEU A 20 -0.065 4.215 7.178 1.00 0.00 C ATOM 327 CG LEU A 20 0.576 3.800 8.513 1.00 0.00 C ATOM 328 CD1 LEU A 20 1.985 4.402 8.597 1.00 0.00 C ATOM 329 CD2 LEU A 20 -0.276 4.322 9.689 1.00 0.00 C ATOM 0 H LEU A 20 -0.225 1.762 7.372 1.00 0.00 H new ATOM 0 HA LEU A 20 -2.124 3.785 7.784 1.00 0.00 H new ATOM 0 HB2 LEU A 20 0.598 3.963 6.350 1.00 0.00 H new ATOM 0 HB3 LEU A 20 -0.211 5.295 7.153 1.00 0.00 H new ATOM 0 HG LEU A 20 0.631 2.713 8.569 1.00 0.00 H new ATOM 0 HD11 LEU A 20 2.448 4.113 9.541 1.00 0.00 H new ATOM 0 HD12 LEU A 20 2.589 4.032 7.768 1.00 0.00 H new ATOM 0 HD13 LEU A 20 1.920 5.489 8.542 1.00 0.00 H new ATOM 0 HD21 LEU A 20 0.184 4.025 10.632 1.00 0.00 H new ATOM 0 HD22 LEU A 20 -0.335 5.409 9.641 1.00 0.00 H new ATOM 0 HD23 LEU A 20 -1.280 3.901 9.626 1.00 0.00 H new ATOM 341 N VAL A 21 -1.709 3.119 4.656 1.00 0.00 N ATOM 342 CA VAL A 21 -2.258 3.456 3.314 1.00 0.00 C ATOM 343 C VAL A 21 -3.781 3.405 3.310 1.00 0.00 C ATOM 344 O VAL A 21 -4.375 2.562 3.942 1.00 0.00 O ATOM 345 CB VAL A 21 -1.719 2.446 2.295 1.00 0.00 C ATOM 346 CG1 VAL A 21 -1.996 2.971 0.888 1.00 0.00 C ATOM 347 CG2 VAL A 21 -0.207 2.302 2.481 1.00 0.00 C ATOM 0 H VAL A 21 -1.124 2.285 4.699 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.950 4.469 3.056 1.00 0.00 H new ATOM 0 HB VAL A 21 -2.203 1.480 2.438 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -1.617 2.261 0.153 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -3.070 3.096 0.751 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -1.499 3.932 0.754 1.00 0.00 H new ATOM 0 HG21 VAL A 21 0.182 1.584 1.758 1.00 0.00 H new ATOM 0 HG22 VAL A 21 0.272 3.269 2.326 1.00 0.00 H new ATOM 0 HG23 VAL A 21 0.003 1.950 3.491 1.00 0.00 H new ATOM 357 N GLN A 22 -4.388 4.330 2.585 1.00 0.00 N ATOM 358 CA GLN A 22 -5.877 4.367 2.516 1.00 0.00 C ATOM 359 C GLN A 22 -6.365 4.744 1.115 1.00 0.00 C ATOM 360 O GLN A 22 -6.948 5.791 0.921 1.00 0.00 O ATOM 361 CB GLN A 22 -6.345 5.444 3.492 1.00 0.00 C ATOM 362 CG GLN A 22 -7.860 5.335 3.688 1.00 0.00 C ATOM 363 CD GLN A 22 -8.280 6.215 4.869 1.00 0.00 C ATOM 364 OE1 GLN A 22 -8.480 7.405 4.731 1.00 0.00 O ATOM 365 NE2 GLN A 22 -8.426 5.668 6.046 1.00 0.00 N ATOM 0 H GLN A 22 -3.911 5.052 2.045 1.00 0.00 H new ATOM 0 HA GLN A 22 -6.274 3.382 2.760 1.00 0.00 H new ATOM 0 HB2 GLN A 22 -5.835 5.329 4.448 1.00 0.00 H new ATOM 0 HB3 GLN A 22 -6.087 6.432 3.110 1.00 0.00 H new ATOM 0 HG2 GLN A 22 -8.379 5.649 2.783 1.00 0.00 H new ATOM 0 HG3 GLN A 22 -8.141 4.298 3.874 1.00 0.00 H new ATOM 0 HE21 GLN A 22 -8.260 4.669 6.168 1.00 0.00 H new ATOM 0 HE22 GLN A 22 -8.707 6.240 6.843 1.00 0.00 H new ATOM 374 N GLY A 23 -6.116 3.883 0.159 1.00 0.00 N ATOM 375 CA GLY A 23 -6.569 4.188 -1.238 1.00 0.00 C ATOM 376 C GLY A 23 -8.022 3.745 -1.413 1.00 0.00 C ATOM 377 O GLY A 23 -8.932 4.410 -0.959 1.00 0.00 O ATOM 0 H GLY A 23 -5.627 2.996 0.279 1.00 0.00 H new ATOM 0 HA2 GLY A 23 -6.477 5.256 -1.436 1.00 0.00 H new ATOM 0 HA3 GLY A 23 -5.932 3.674 -1.958 1.00 0.00 H new ATOM 381 N THR A 24 -8.211 2.635 -2.072 1.00 0.00 N ATOM 382 CA THR A 24 -9.585 2.137 -2.283 1.00 0.00 C ATOM 383 C THR A 24 -10.072 1.437 -1.019 1.00 0.00 C ATOM 384 O THR A 24 -11.134 1.730 -0.504 1.00 0.00 O ATOM 385 CB THR A 24 -9.547 1.130 -3.441 1.00 0.00 C ATOM 386 OG1 THR A 24 -8.250 0.579 -3.403 1.00 0.00 O ATOM 387 CG2 THR A 24 -9.622 1.848 -4.797 1.00 0.00 C ATOM 0 H THR A 24 -7.470 2.057 -2.470 1.00 0.00 H new ATOM 0 HA THR A 24 -10.259 2.962 -2.514 1.00 0.00 H new ATOM 0 HB THR A 24 -10.368 0.420 -3.343 1.00 0.00 H new ATOM 0 HG1 THR A 24 -7.738 0.893 -4.178 1.00 0.00 H new ATOM 0 HG21 THR A 24 -9.593 1.112 -5.600 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.551 2.415 -4.857 1.00 0.00 H new ATOM 0 HG23 THR A 24 -8.775 2.527 -4.897 1.00 0.00 H new ATOM 395 N GLY A 25 -9.271 0.519 -0.547 1.00 0.00 N ATOM 396 CA GLY A 25 -9.636 -0.234 0.684 1.00 0.00 C ATOM 397 C GLY A 25 -8.360 -0.669 1.412 1.00 0.00 C ATOM 398 O GLY A 25 -7.597 -1.462 0.900 1.00 0.00 O ATOM 0 H GLY A 25 -8.377 0.259 -0.964 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -10.246 0.390 1.338 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -10.236 -1.107 0.425 1.00 0.00 H new ATOM 402 N LYS A 26 -8.149 -0.131 2.584 1.00 0.00 N ATOM 403 CA LYS A 26 -6.928 -0.509 3.348 1.00 0.00 C ATOM 404 C LYS A 26 -7.079 -1.890 3.972 1.00 0.00 C ATOM 405 O LYS A 26 -6.937 -2.054 5.169 1.00 0.00 O ATOM 406 CB LYS A 26 -6.721 0.516 4.472 1.00 0.00 C ATOM 407 CG LYS A 26 -8.029 0.694 5.249 1.00 0.00 C ATOM 408 CD LYS A 26 -7.744 1.500 6.519 1.00 0.00 C ATOM 409 CE LYS A 26 -9.058 1.751 7.264 1.00 0.00 C ATOM 410 NZ LYS A 26 -9.916 2.703 6.502 1.00 0.00 N ATOM 0 H LYS A 26 -8.762 0.545 3.040 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.078 -0.525 2.666 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.930 0.181 5.143 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.401 1.470 4.054 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.766 1.209 4.633 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.451 -0.278 5.506 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -7.048 0.958 7.159 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.271 2.448 6.263 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.588 0.809 7.407 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.850 2.153 8.255 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.214 3.479 7.127 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.378 3.091 5.701 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.756 2.204 6.145 1.00 0.00 H new ATOM 424 N ASN A 27 -7.362 -2.865 3.149 1.00 0.00 N ATOM 425 CA ASN A 27 -7.530 -4.251 3.665 1.00 0.00 C ATOM 426 C ASN A 27 -7.035 -5.256 2.642 1.00 0.00 C ATOM 427 O ASN A 27 -6.306 -4.913 1.734 1.00 0.00 O ATOM 428 CB ASN A 27 -9.029 -4.490 3.913 1.00 0.00 C ATOM 429 CG ASN A 27 -9.807 -4.172 2.635 1.00 0.00 C ATOM 430 OD1 ASN A 27 -10.284 -5.055 1.949 1.00 0.00 O ATOM 431 ND2 ASN A 27 -9.959 -2.925 2.280 1.00 0.00 N ATOM 0 H ASN A 27 -7.484 -2.759 2.142 1.00 0.00 H new ATOM 0 HA ASN A 27 -6.957 -4.372 4.584 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -9.200 -5.525 4.209 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -9.379 -3.862 4.732 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -10.476 -2.696 1.431 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -9.561 -2.180 2.852 1.00 0.00 H new ATOM 438 N GLY A 28 -7.437 -6.476 2.799 1.00 0.00 N ATOM 439 CA GLY A 28 -6.995 -7.518 1.834 1.00 0.00 C ATOM 440 C GLY A 28 -7.268 -7.058 0.399 1.00 0.00 C ATOM 441 O GLY A 28 -6.821 -7.675 -0.547 1.00 0.00 O ATOM 0 H GLY A 28 -8.049 -6.801 3.547 1.00 0.00 H new ATOM 0 HA2 GLY A 28 -5.931 -7.717 1.964 1.00 0.00 H new ATOM 0 HA3 GLY A 28 -7.520 -8.453 2.030 1.00 0.00 H new ATOM 445 N ARG A 29 -8.007 -5.973 0.268 1.00 0.00 N ATOM 446 CA ARG A 29 -8.331 -5.445 -1.100 1.00 0.00 C ATOM 447 C ARG A 29 -7.507 -4.212 -1.438 1.00 0.00 C ATOM 448 O ARG A 29 -7.981 -3.309 -2.100 1.00 0.00 O ATOM 449 CB ARG A 29 -9.819 -5.060 -1.133 1.00 0.00 C ATOM 450 CG ARG A 29 -10.675 -6.294 -0.799 1.00 0.00 C ATOM 451 CD ARG A 29 -10.411 -7.411 -1.827 1.00 0.00 C ATOM 452 NE ARG A 29 -11.621 -8.281 -1.917 1.00 0.00 N ATOM 453 CZ ARG A 29 -12.635 -7.897 -2.649 1.00 0.00 C ATOM 454 NH1 ARG A 29 -13.567 -7.168 -2.099 1.00 0.00 N ATOM 455 NH2 ARG A 29 -12.679 -8.256 -3.902 1.00 0.00 N ATOM 0 H ARG A 29 -8.395 -5.436 1.044 1.00 0.00 H new ATOM 0 HA ARG A 29 -8.101 -6.221 -1.830 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -10.015 -4.263 -0.416 1.00 0.00 H new ATOM 0 HB3 ARG A 29 -10.085 -4.676 -2.118 1.00 0.00 H new ATOM 0 HG2 ARG A 29 -10.440 -6.649 0.205 1.00 0.00 H new ATOM 0 HG3 ARG A 29 -11.732 -6.026 -0.804 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -10.183 -6.980 -2.802 1.00 0.00 H new ATOM 0 HD3 ARG A 29 -9.544 -8.001 -1.529 1.00 0.00 H new ATOM 0 HE ARG A 29 -11.657 -9.167 -1.412 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -13.497 -6.908 -1.115 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -14.366 -6.858 -2.653 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -11.931 -8.827 -4.296 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -13.462 -7.966 -4.488 1.00 0.00 H new ATOM 469 N VAL A 30 -6.292 -4.192 -0.981 1.00 0.00 N ATOM 470 CA VAL A 30 -5.422 -3.017 -1.273 1.00 0.00 C ATOM 471 C VAL A 30 -4.904 -3.137 -2.708 1.00 0.00 C ATOM 472 O VAL A 30 -4.654 -4.227 -3.181 1.00 0.00 O ATOM 473 CB VAL A 30 -4.238 -3.020 -0.255 1.00 0.00 C ATOM 474 CG1 VAL A 30 -3.024 -2.276 -0.836 1.00 0.00 C ATOM 475 CG2 VAL A 30 -4.688 -2.304 1.026 1.00 0.00 C ATOM 0 H VAL A 30 -5.862 -4.929 -0.422 1.00 0.00 H new ATOM 0 HA VAL A 30 -5.974 -2.082 -1.176 1.00 0.00 H new ATOM 0 HB VAL A 30 -3.954 -4.051 -0.044 1.00 0.00 H new ATOM 0 HG11 VAL A 30 -2.209 -2.289 -0.112 1.00 0.00 H new ATOM 0 HG12 VAL A 30 -2.702 -2.767 -1.754 1.00 0.00 H new ATOM 0 HG13 VAL A 30 -3.300 -1.244 -1.054 1.00 0.00 H new ATOM 0 HG21 VAL A 30 -3.870 -2.299 1.746 1.00 0.00 H new ATOM 0 HG22 VAL A 30 -4.970 -1.278 0.789 1.00 0.00 H new ATOM 0 HG23 VAL A 30 -5.544 -2.826 1.453 1.00 0.00 H new ATOM 485 N LEU A 31 -4.752 -2.011 -3.381 1.00 0.00 N ATOM 486 CA LEU A 31 -4.247 -2.065 -4.804 1.00 0.00 C ATOM 487 C LEU A 31 -2.773 -1.672 -4.896 1.00 0.00 C ATOM 488 O LEU A 31 -2.167 -1.260 -3.925 1.00 0.00 O ATOM 489 CB LEU A 31 -5.089 -1.054 -5.649 1.00 0.00 C ATOM 490 CG LEU A 31 -6.294 -1.771 -6.277 1.00 0.00 C ATOM 491 CD1 LEU A 31 -7.276 -2.173 -5.175 1.00 0.00 C ATOM 492 CD2 LEU A 31 -6.987 -0.819 -7.249 1.00 0.00 C ATOM 0 H LEU A 31 -4.950 -1.078 -3.019 1.00 0.00 H new ATOM 0 HA LEU A 31 -4.347 -3.085 -5.175 1.00 0.00 H new ATOM 0 HB2 LEU A 31 -5.432 -0.235 -5.016 1.00 0.00 H new ATOM 0 HB3 LEU A 31 -4.469 -0.615 -6.430 1.00 0.00 H new ATOM 0 HG LEU A 31 -5.959 -2.662 -6.807 1.00 0.00 H new ATOM 0 HD11 LEU A 31 -8.132 -2.682 -5.618 1.00 0.00 H new ATOM 0 HD12 LEU A 31 -6.780 -2.842 -4.472 1.00 0.00 H new ATOM 0 HD13 LEU A 31 -7.617 -1.282 -4.648 1.00 0.00 H new ATOM 0 HD21 LEU A 31 -7.844 -1.320 -7.700 1.00 0.00 H new ATOM 0 HD22 LEU A 31 -7.326 0.067 -6.712 1.00 0.00 H new ATOM 0 HD23 LEU A 31 -6.287 -0.524 -8.030 1.00 0.00 H new ATOM 504 N LYS A 32 -2.223 -1.830 -6.072 1.00 0.00 N ATOM 505 CA LYS A 32 -0.805 -1.478 -6.267 1.00 0.00 C ATOM 506 C LYS A 32 -0.665 0.032 -6.302 1.00 0.00 C ATOM 507 O LYS A 32 0.234 0.592 -5.704 1.00 0.00 O ATOM 508 CB LYS A 32 -0.336 -2.054 -7.614 1.00 0.00 C ATOM 509 CG LYS A 32 1.102 -1.601 -7.882 1.00 0.00 C ATOM 510 CD LYS A 32 1.676 -2.419 -9.042 1.00 0.00 C ATOM 511 CE LYS A 32 3.040 -1.847 -9.433 1.00 0.00 C ATOM 512 NZ LYS A 32 2.887 -0.491 -10.033 1.00 0.00 N ATOM 0 H LYS A 32 -2.702 -2.188 -6.898 1.00 0.00 H new ATOM 0 HA LYS A 32 -0.205 -1.884 -5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 32 -0.390 -3.143 -7.596 1.00 0.00 H new ATOM 0 HB3 LYS A 32 -0.992 -1.716 -8.416 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.123 -0.539 -8.124 1.00 0.00 H new ATOM 0 HG3 LYS A 32 1.712 -1.736 -6.989 1.00 0.00 H new ATOM 0 HD2 LYS A 32 1.776 -3.465 -8.751 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.998 -2.389 -9.895 1.00 0.00 H new ATOM 0 HE2 LYS A 32 3.683 -1.792 -8.554 1.00 0.00 H new ATOM 0 HE3 LYS A 32 3.529 -2.512 -10.144 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 3.727 -0.267 -10.603 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 2.042 -0.473 -10.639 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 2.784 0.214 -9.276 1.00 0.00 H new ATOM 526 N GLU A 33 -1.566 0.670 -7.007 1.00 0.00 N ATOM 527 CA GLU A 33 -1.507 2.144 -7.093 1.00 0.00 C ATOM 528 C GLU A 33 -1.898 2.746 -5.751 1.00 0.00 C ATOM 529 O GLU A 33 -1.833 3.943 -5.552 1.00 0.00 O ATOM 530 CB GLU A 33 -2.506 2.612 -8.162 1.00 0.00 C ATOM 531 CG GLU A 33 -2.146 1.967 -9.502 1.00 0.00 C ATOM 532 CD GLU A 33 -3.214 2.325 -10.538 1.00 0.00 C ATOM 533 OE1 GLU A 33 -4.370 2.089 -10.227 1.00 0.00 O ATOM 534 OE2 GLU A 33 -2.813 2.810 -11.582 1.00 0.00 O ATOM 0 H GLU A 33 -2.330 0.230 -7.520 1.00 0.00 H new ATOM 0 HA GLU A 33 -0.497 2.461 -7.353 1.00 0.00 H new ATOM 0 HB2 GLU A 33 -3.521 2.338 -7.874 1.00 0.00 H new ATOM 0 HB3 GLU A 33 -2.482 3.698 -8.249 1.00 0.00 H new ATOM 0 HG2 GLU A 33 -1.168 2.315 -9.835 1.00 0.00 H new ATOM 0 HG3 GLU A 33 -2.078 0.885 -9.391 1.00 0.00 H new ATOM 541 N ASP A 34 -2.298 1.884 -4.858 1.00 0.00 N ATOM 542 CA ASP A 34 -2.707 2.335 -3.516 1.00 0.00 C ATOM 543 C ASP A 34 -1.493 2.860 -2.742 1.00 0.00 C ATOM 544 O ASP A 34 -1.471 3.994 -2.294 1.00 0.00 O ATOM 545 CB ASP A 34 -3.295 1.093 -2.794 1.00 0.00 C ATOM 546 CG ASP A 34 -4.389 1.501 -1.817 1.00 0.00 C ATOM 547 OD1 ASP A 34 -4.143 2.444 -1.084 1.00 0.00 O ATOM 548 OD2 ASP A 34 -5.414 0.829 -1.852 1.00 0.00 O ATOM 0 H ASP A 34 -2.357 0.877 -5.011 1.00 0.00 H new ATOM 0 HA ASP A 34 -3.437 3.142 -3.579 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -3.699 0.397 -3.529 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -2.502 0.568 -2.261 1.00 0.00 H new ATOM 553 N ILE A 35 -0.506 2.021 -2.610 1.00 0.00 N ATOM 554 CA ILE A 35 0.706 2.429 -1.883 1.00 0.00 C ATOM 555 C ILE A 35 1.519 3.440 -2.681 1.00 0.00 C ATOM 556 O ILE A 35 2.186 4.290 -2.119 1.00 0.00 O ATOM 557 CB ILE A 35 1.548 1.181 -1.630 1.00 0.00 C ATOM 558 CG1 ILE A 35 0.637 0.056 -1.131 1.00 0.00 C ATOM 559 CG2 ILE A 35 2.600 1.520 -0.551 1.00 0.00 C ATOM 560 CD1 ILE A 35 1.462 -1.072 -0.503 1.00 0.00 C ATOM 0 H ILE A 35 -0.495 1.070 -2.978 1.00 0.00 H new ATOM 0 HA ILE A 35 0.418 2.903 -0.945 1.00 0.00 H new ATOM 0 HB ILE A 35 2.044 0.859 -2.545 1.00 0.00 H new ATOM 0 HG12 ILE A 35 -0.067 0.450 -0.398 1.00 0.00 H new ATOM 0 HG13 ILE A 35 0.048 -0.336 -1.960 1.00 0.00 H new ATOM 0 HG21 ILE A 35 3.214 0.642 -0.353 1.00 0.00 H new ATOM 0 HG22 ILE A 35 3.233 2.334 -0.903 1.00 0.00 H new ATOM 0 HG23 ILE A 35 2.096 1.824 0.366 1.00 0.00 H new ATOM 0 HD11 ILE A 35 0.795 -1.861 -0.155 1.00 0.00 H new ATOM 0 HD12 ILE A 35 2.148 -1.478 -1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 35 2.031 -0.680 0.340 1.00 0.00 H new ATOM 572 N ASP A 36 1.461 3.337 -3.980 1.00 0.00 N ATOM 573 CA ASP A 36 2.229 4.295 -4.800 1.00 0.00 C ATOM 574 C ASP A 36 1.870 5.712 -4.394 1.00 0.00 C ATOM 575 O ASP A 36 2.724 6.568 -4.274 1.00 0.00 O ATOM 576 CB ASP A 36 1.855 4.087 -6.268 1.00 0.00 C ATOM 577 CG ASP A 36 2.356 2.716 -6.730 1.00 0.00 C ATOM 578 OD1 ASP A 36 2.727 1.951 -5.854 1.00 0.00 O ATOM 579 OD2 ASP A 36 2.340 2.512 -7.931 1.00 0.00 O ATOM 0 H ASP A 36 0.923 2.641 -4.496 1.00 0.00 H new ATOM 0 HA ASP A 36 3.297 4.136 -4.654 1.00 0.00 H new ATOM 0 HB2 ASP A 36 0.774 4.152 -6.392 1.00 0.00 H new ATOM 0 HB3 ASP A 36 2.295 4.873 -6.882 1.00 0.00 H new ATOM 584 N ALA A 37 0.598 5.931 -4.186 1.00 0.00 N ATOM 585 CA ALA A 37 0.151 7.280 -3.784 1.00 0.00 C ATOM 586 C ALA A 37 0.653 7.607 -2.385 1.00 0.00 C ATOM 587 O ALA A 37 0.984 8.739 -2.092 1.00 0.00 O ATOM 588 CB ALA A 37 -1.385 7.303 -3.777 1.00 0.00 C ATOM 0 H ALA A 37 -0.140 5.233 -4.279 1.00 0.00 H new ATOM 0 HA ALA A 37 0.546 8.015 -4.485 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -1.733 8.293 -3.482 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -1.757 7.070 -4.775 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -1.757 6.562 -3.069 1.00 0.00 H new ATOM 594 N PHE A 38 0.702 6.602 -1.535 1.00 0.00 N ATOM 595 CA PHE A 38 1.184 6.845 -0.148 1.00 0.00 C ATOM 596 C PHE A 38 2.407 7.739 -0.138 1.00 0.00 C ATOM 597 O PHE A 38 2.350 8.881 0.272 1.00 0.00 O ATOM 598 CB PHE A 38 1.587 5.520 0.480 1.00 0.00 C ATOM 599 CG PHE A 38 1.890 5.767 1.941 1.00 0.00 C ATOM 600 CD1 PHE A 38 0.864 5.841 2.838 1.00 0.00 C ATOM 601 CD2 PHE A 38 3.196 5.912 2.385 1.00 0.00 C ATOM 602 CE1 PHE A 38 1.114 6.045 4.172 1.00 0.00 C ATOM 603 CE2 PHE A 38 3.453 6.118 3.722 1.00 0.00 C ATOM 604 CZ PHE A 38 2.410 6.186 4.618 1.00 0.00 C ATOM 0 H PHE A 38 0.432 5.641 -1.745 1.00 0.00 H new ATOM 0 HA PHE A 38 0.376 7.325 0.405 1.00 0.00 H new ATOM 0 HB2 PHE A 38 0.785 4.789 0.376 1.00 0.00 H new ATOM 0 HB3 PHE A 38 2.461 5.109 -0.026 1.00 0.00 H new ATOM 0 HD1 PHE A 38 -0.155 5.738 2.495 1.00 0.00 H new ATOM 0 HD2 PHE A 38 4.013 5.863 1.681 1.00 0.00 H new ATOM 0 HE1 PHE A 38 0.294 6.095 4.873 1.00 0.00 H new ATOM 0 HE2 PHE A 38 4.471 6.226 4.067 1.00 0.00 H new ATOM 0 HZ PHE A 38 2.607 6.349 5.667 1.00 0.00 H new ATOM 614 N LEU A 39 3.499 7.199 -0.597 1.00 0.00 N ATOM 615 CA LEU A 39 4.740 7.991 -0.623 1.00 0.00 C ATOM 616 C LEU A 39 4.661 9.077 -1.689 1.00 0.00 C ATOM 617 O LEU A 39 4.658 10.252 -1.380 1.00 0.00 O ATOM 618 CB LEU A 39 5.905 7.035 -0.940 1.00 0.00 C ATOM 619 CG LEU A 39 7.230 7.820 -1.020 1.00 0.00 C ATOM 620 CD1 LEU A 39 7.476 8.569 0.308 1.00 0.00 C ATOM 621 CD2 LEU A 39 8.375 6.826 -1.262 1.00 0.00 C ATOM 0 H LEU A 39 3.578 6.246 -0.952 1.00 0.00 H new ATOM 0 HA LEU A 39 4.890 8.476 0.342 1.00 0.00 H new ATOM 0 HB2 LEU A 39 5.975 6.267 -0.170 1.00 0.00 H new ATOM 0 HB3 LEU A 39 5.719 6.524 -1.884 1.00 0.00 H new ATOM 0 HG LEU A 39 7.181 8.544 -1.833 1.00 0.00 H new ATOM 0 HD11 LEU A 39 8.413 9.122 0.246 1.00 0.00 H new ATOM 0 HD12 LEU A 39 6.656 9.264 0.491 1.00 0.00 H new ATOM 0 HD13 LEU A 39 7.532 7.851 1.126 1.00 0.00 H new ATOM 0 HD21 LEU A 39 9.320 7.367 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 39 8.416 6.112 -0.440 1.00 0.00 H new ATOM 0 HD23 LEU A 39 8.203 6.293 -2.197 1.00 0.00 H new ATOM 633 N ALA A 40 4.594 8.668 -2.928 1.00 0.00 N ATOM 634 CA ALA A 40 4.512 9.666 -4.015 1.00 0.00 C ATOM 635 C ALA A 40 3.411 10.679 -3.730 1.00 0.00 C ATOM 636 O ALA A 40 2.735 10.594 -2.724 1.00 0.00 O ATOM 637 CB ALA A 40 4.185 8.933 -5.326 1.00 0.00 C ATOM 0 H ALA A 40 4.593 7.692 -3.226 1.00 0.00 H new ATOM 0 HA ALA A 40 5.463 10.192 -4.090 1.00 0.00 H new ATOM 0 HB1 ALA A 40 4.121 9.655 -6.140 1.00 0.00 H new ATOM 0 HB2 ALA A 40 4.970 8.209 -5.544 1.00 0.00 H new ATOM 0 HB3 ALA A 40 3.232 8.414 -5.225 1.00 0.00 H new ATOM 643 N GLY A 41 3.248 11.620 -4.618 1.00 0.00 N ATOM 644 CA GLY A 41 2.188 12.648 -4.406 1.00 0.00 C ATOM 645 C GLY A 41 2.261 13.199 -2.981 1.00 0.00 C ATOM 646 O GLY A 41 1.260 13.555 -2.394 1.00 0.00 O ATOM 0 H GLY A 41 3.795 11.723 -5.472 1.00 0.00 H new ATOM 0 HA2 GLY A 41 2.310 13.459 -5.124 1.00 0.00 H new ATOM 0 HA3 GLY A 41 1.206 12.210 -4.584 1.00 0.00 H new ATOM 650 N GLY A 42 3.454 13.259 -2.456 1.00 0.00 N ATOM 651 CA GLY A 42 3.622 13.783 -1.077 1.00 0.00 C ATOM 652 C GLY A 42 4.992 13.382 -0.526 1.00 0.00 C ATOM 653 O GLY A 42 5.794 12.787 -1.218 1.00 0.00 O ATOM 0 H GLY A 42 4.314 12.969 -2.922 1.00 0.00 H new ATOM 0 HA2 GLY A 42 3.525 14.869 -1.078 1.00 0.00 H new ATOM 0 HA3 GLY A 42 2.834 13.393 -0.433 1.00 0.00 H new ATOM 657 N ALA A 43 5.234 13.715 0.713 1.00 0.00 N ATOM 658 CA ALA A 43 6.540 13.361 1.316 1.00 0.00 C ATOM 659 C ALA A 43 6.500 13.519 2.833 1.00 0.00 C ATOM 660 CB ALA A 43 7.607 14.310 0.748 1.00 0.00 C ATOM 0 H ALA A 43 4.587 14.212 1.325 1.00 0.00 H new ATOM 0 HA ALA A 43 6.771 12.322 1.080 1.00 0.00 H new ATOM 0 HB1 ALA A 43 8.578 14.066 1.180 1.00 0.00 H new ATOM 0 HB2 ALA A 43 7.653 14.199 -0.335 1.00 0.00 H new ATOM 0 HB3 ALA A 43 7.348 15.339 0.996 1.00 0.00 H new TER 666 ALA A 43