USER MOD reduce.3.24.130724 H: found=0, std=0, add=288, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 286 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 NoAdj-H: A 29 HIS HE2 : A 29 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 33 HIS HE2 : A 33 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -114:sc= 0.0907 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 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 11 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0.00832 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=-0.45) USER MOD Single : A 24 ASN : amide:sc= -0.0364 X(o=-0.036,f=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.01) USER MOD Single : A 30 GLN : amide:sc= -0.276 K(o=-0.28,f=-2.4!) USER MOD Single : A 31 LYS NZ :NH3+ -127:sc= -0.102 (180deg=-2.21!) USER MOD Single : A 32 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -125:sc=-0.00251 (180deg=-0.879) USER MOD Single : A 37 SER OG : rot 180:sc= 0 USER MOD Single : A 40 SER OG : rot 46:sc= 0.788 USER MOD Single : A 41 SER OG : rot 20:sc= 0.438 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 3.861 -11.689 2.597 1.00 0.00 N ATOM 2 CA GLY A 1 3.080 -12.697 1.905 1.00 0.00 C ATOM 3 C GLY A 1 1.752 -12.968 2.582 1.00 0.00 C ATOM 4 O GLY A 1 1.518 -12.522 3.706 1.00 0.00 O ATOM 0 H1 GLY A 1 3.953 -10.847 1.994 1.00 0.00 H new ATOM 0 H2 GLY A 1 3.384 -11.429 3.484 1.00 0.00 H new ATOM 0 H3 GLY A 1 4.806 -12.068 2.810 1.00 0.00 H new ATOM 0 HA2 GLY A 1 2.902 -12.373 0.880 1.00 0.00 H new ATOM 0 HA3 GLY A 1 3.653 -13.623 1.852 1.00 0.00 H new ATOM 8 N SER A 2 0.878 -13.698 1.898 1.00 0.00 N ATOM 9 CA SER A 2 -0.437 -14.023 2.438 1.00 0.00 C ATOM 10 C SER A 2 -0.311 -14.847 3.716 1.00 0.00 C ATOM 11 O SER A 2 -0.800 -14.451 4.774 1.00 0.00 O ATOM 12 CB SER A 2 -1.263 -14.789 1.403 1.00 0.00 C ATOM 13 OG SER A 2 -1.487 -14.002 0.246 1.00 0.00 O ATOM 0 H SER A 2 1.057 -14.076 0.968 1.00 0.00 H new ATOM 0 HA SER A 2 -0.945 -13.089 2.677 1.00 0.00 H new ATOM 0 HB2 SER A 2 -0.745 -15.708 1.127 1.00 0.00 H new ATOM 0 HB3 SER A 2 -2.219 -15.080 1.839 1.00 0.00 H new ATOM 0 HG SER A 2 -2.016 -14.514 -0.401 1.00 0.00 H new ATOM 19 N SER A 3 0.349 -15.996 3.609 1.00 0.00 N ATOM 20 CA SER A 3 0.537 -16.879 4.754 1.00 0.00 C ATOM 21 C SER A 3 -0.807 -17.299 5.342 1.00 0.00 C ATOM 22 O SER A 3 -0.979 -17.341 6.560 1.00 0.00 O ATOM 23 CB SER A 3 1.381 -16.186 5.826 1.00 0.00 C ATOM 24 OG SER A 3 2.699 -15.950 5.363 1.00 0.00 O ATOM 0 H SER A 3 0.762 -16.337 2.741 1.00 0.00 H new ATOM 0 HA SER A 3 1.059 -17.772 4.411 1.00 0.00 H new ATOM 0 HB2 SER A 3 0.915 -15.241 6.105 1.00 0.00 H new ATOM 0 HB3 SER A 3 1.413 -16.803 6.724 1.00 0.00 H new ATOM 0 HG SER A 3 3.218 -15.505 6.065 1.00 0.00 H new ATOM 30 N GLY A 4 -1.758 -17.609 4.467 1.00 0.00 N ATOM 31 CA GLY A 4 -3.075 -18.022 4.917 1.00 0.00 C ATOM 32 C GLY A 4 -4.182 -17.506 4.020 1.00 0.00 C ATOM 33 O GLY A 4 -4.088 -17.588 2.795 1.00 0.00 O ATOM 0 H GLY A 4 -1.640 -17.582 3.454 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.118 -19.111 4.953 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -3.238 -17.663 5.933 1.00 0.00 H new ATOM 37 N SER A 5 -5.236 -16.974 4.630 1.00 0.00 N ATOM 38 CA SER A 5 -6.370 -16.448 3.879 1.00 0.00 C ATOM 39 C SER A 5 -6.248 -14.938 3.699 1.00 0.00 C ATOM 40 O SER A 5 -6.020 -14.204 4.661 1.00 0.00 O ATOM 41 CB SER A 5 -7.682 -16.784 4.590 1.00 0.00 C ATOM 42 OG SER A 5 -8.799 -16.422 3.798 1.00 0.00 O ATOM 0 H SER A 5 -5.328 -16.896 5.643 1.00 0.00 H new ATOM 0 HA SER A 5 -6.370 -16.916 2.894 1.00 0.00 H new ATOM 0 HB2 SER A 5 -7.718 -17.851 4.808 1.00 0.00 H new ATOM 0 HB3 SER A 5 -7.725 -16.262 5.546 1.00 0.00 H new ATOM 0 HG SER A 5 -9.625 -16.649 4.274 1.00 0.00 H new ATOM 48 N SER A 6 -6.403 -14.481 2.461 1.00 0.00 N ATOM 49 CA SER A 6 -6.307 -13.059 2.153 1.00 0.00 C ATOM 50 C SER A 6 -7.177 -12.703 0.951 1.00 0.00 C ATOM 51 O SER A 6 -7.179 -13.407 -0.058 1.00 0.00 O ATOM 52 CB SER A 6 -4.852 -12.672 1.876 1.00 0.00 C ATOM 53 OG SER A 6 -4.049 -12.849 3.030 1.00 0.00 O ATOM 0 H SER A 6 -6.596 -15.075 1.654 1.00 0.00 H new ATOM 0 HA SER A 6 -6.666 -12.501 3.018 1.00 0.00 H new ATOM 0 HB2 SER A 6 -4.460 -13.279 1.060 1.00 0.00 H new ATOM 0 HB3 SER A 6 -4.804 -11.632 1.552 1.00 0.00 H new ATOM 0 HG SER A 6 -3.124 -12.597 2.827 1.00 0.00 H new ATOM 59 N GLY A 7 -7.915 -11.604 1.068 1.00 0.00 N ATOM 60 CA GLY A 7 -8.780 -11.173 -0.015 1.00 0.00 C ATOM 61 C GLY A 7 -8.027 -10.419 -1.093 1.00 0.00 C ATOM 62 O GLY A 7 -7.349 -9.432 -0.811 1.00 0.00 O ATOM 0 H GLY A 7 -7.930 -11.004 1.893 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -9.266 -12.043 -0.456 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -9.569 -10.537 0.386 1.00 0.00 H new ATOM 66 N GLU A 8 -8.145 -10.887 -2.332 1.00 0.00 N ATOM 67 CA GLU A 8 -7.467 -10.250 -3.456 1.00 0.00 C ATOM 68 C GLU A 8 -8.039 -8.861 -3.721 1.00 0.00 C ATOM 69 O GLU A 8 -9.255 -8.683 -3.802 1.00 0.00 O ATOM 70 CB GLU A 8 -7.594 -11.114 -4.712 1.00 0.00 C ATOM 71 CG GLU A 8 -6.966 -10.489 -5.947 1.00 0.00 C ATOM 72 CD GLU A 8 -7.823 -9.390 -6.544 1.00 0.00 C ATOM 73 OE1 GLU A 8 -9.062 -9.547 -6.559 1.00 0.00 O ATOM 74 OE2 GLU A 8 -7.255 -8.373 -6.995 1.00 0.00 O ATOM 0 H GLU A 8 -8.703 -11.703 -2.583 1.00 0.00 H new ATOM 0 HA GLU A 8 -6.413 -10.146 -3.200 1.00 0.00 H new ATOM 0 HB2 GLU A 8 -7.126 -12.081 -4.527 1.00 0.00 H new ATOM 0 HB3 GLU A 8 -8.650 -11.303 -4.908 1.00 0.00 H new ATOM 0 HG2 GLU A 8 -5.989 -10.082 -5.687 1.00 0.00 H new ATOM 0 HG3 GLU A 8 -6.800 -11.263 -6.697 1.00 0.00 H new ATOM 81 N LYS A 9 -7.154 -7.879 -3.854 1.00 0.00 N ATOM 82 CA LYS A 9 -7.569 -6.504 -4.111 1.00 0.00 C ATOM 83 C LYS A 9 -7.049 -6.022 -5.461 1.00 0.00 C ATOM 84 O LYS A 9 -5.987 -6.436 -5.928 1.00 0.00 O ATOM 85 CB LYS A 9 -7.065 -5.582 -2.998 1.00 0.00 C ATOM 86 CG LYS A 9 -8.016 -5.475 -1.819 1.00 0.00 C ATOM 87 CD LYS A 9 -7.928 -6.696 -0.919 1.00 0.00 C ATOM 88 CE LYS A 9 -8.496 -6.412 0.463 1.00 0.00 C ATOM 89 NZ LYS A 9 -9.970 -6.207 0.425 1.00 0.00 N ATOM 0 H LYS A 9 -6.144 -8.009 -3.788 1.00 0.00 H new ATOM 0 HA LYS A 9 -8.658 -6.477 -4.131 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -6.101 -5.947 -2.644 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -6.897 -4.587 -3.410 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -7.783 -4.580 -1.243 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -9.037 -5.363 -2.183 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -8.471 -7.524 -1.374 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -6.888 -7.009 -0.829 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -8.262 -7.242 1.130 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -8.017 -5.525 0.878 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.319 -6.016 1.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.192 -5.399 -0.191 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -10.430 -7.062 0.053 1.00 0.00 H new ATOM 103 N PRO A 10 -7.811 -5.125 -6.104 1.00 0.00 N ATOM 104 CA PRO A 10 -7.445 -4.566 -7.409 1.00 0.00 C ATOM 105 C PRO A 10 -6.245 -3.629 -7.322 1.00 0.00 C ATOM 106 O PRO A 10 -5.717 -3.185 -8.341 1.00 0.00 O ATOM 107 CB PRO A 10 -8.698 -3.792 -7.827 1.00 0.00 C ATOM 108 CG PRO A 10 -9.377 -3.450 -6.546 1.00 0.00 C ATOM 109 CD PRO A 10 -9.089 -4.588 -5.607 1.00 0.00 C ATOM 0 HA PRO A 10 -7.150 -5.341 -8.116 1.00 0.00 H new ATOM 0 HB2 PRO A 10 -8.440 -2.895 -8.390 1.00 0.00 H new ATOM 0 HB3 PRO A 10 -9.341 -4.396 -8.467 1.00 0.00 H new ATOM 0 HG2 PRO A 10 -9.002 -2.509 -6.145 1.00 0.00 H new ATOM 0 HG3 PRO A 10 -10.450 -3.328 -6.694 1.00 0.00 H new ATOM 0 HD2 PRO A 10 -9.007 -4.247 -4.575 1.00 0.00 H new ATOM 0 HD3 PRO A 10 -9.878 -5.340 -5.633 1.00 0.00 H new ATOM 117 N TYR A 11 -5.819 -3.333 -6.099 1.00 0.00 N ATOM 118 CA TYR A 11 -4.682 -2.447 -5.879 1.00 0.00 C ATOM 119 C TYR A 11 -3.513 -3.205 -5.258 1.00 0.00 C ATOM 120 O TYR A 11 -3.665 -3.869 -4.233 1.00 0.00 O ATOM 121 CB TYR A 11 -5.086 -1.279 -4.977 1.00 0.00 C ATOM 122 CG TYR A 11 -6.272 -0.497 -5.493 1.00 0.00 C ATOM 123 CD1 TYR A 11 -6.115 0.479 -6.469 1.00 0.00 C ATOM 124 CD2 TYR A 11 -7.551 -0.733 -5.003 1.00 0.00 C ATOM 125 CE1 TYR A 11 -7.196 1.196 -6.943 1.00 0.00 C ATOM 126 CE2 TYR A 11 -8.638 -0.022 -5.472 1.00 0.00 C ATOM 127 CZ TYR A 11 -8.456 0.942 -6.441 1.00 0.00 C ATOM 128 OH TYR A 11 -9.536 1.654 -6.910 1.00 0.00 O ATOM 0 H TYR A 11 -6.244 -3.694 -5.245 1.00 0.00 H new ATOM 0 HA TYR A 11 -4.365 -2.057 -6.846 1.00 0.00 H new ATOM 0 HB2 TYR A 11 -5.319 -1.662 -3.983 1.00 0.00 H new ATOM 0 HB3 TYR A 11 -4.237 -0.605 -4.868 1.00 0.00 H new ATOM 0 HD1 TYR A 11 -5.130 0.681 -6.864 1.00 0.00 H new ATOM 0 HD2 TYR A 11 -7.697 -1.485 -4.242 1.00 0.00 H new ATOM 0 HE1 TYR A 11 -7.056 1.951 -7.702 1.00 0.00 H new ATOM 0 HE2 TYR A 11 -9.625 -0.220 -5.082 1.00 0.00 H new ATOM 0 HH TYR A 11 -10.350 1.352 -6.454 1.00 0.00 H new ATOM 138 N SER A 12 -2.347 -3.099 -5.886 1.00 0.00 N ATOM 139 CA SER A 12 -1.151 -3.776 -5.397 1.00 0.00 C ATOM 140 C SER A 12 0.066 -2.861 -5.488 1.00 0.00 C ATOM 141 O SER A 12 0.174 -2.039 -6.398 1.00 0.00 O ATOM 142 CB SER A 12 -0.902 -5.056 -6.197 1.00 0.00 C ATOM 143 OG SER A 12 0.192 -5.784 -5.666 1.00 0.00 O ATOM 0 H SER A 12 -2.204 -2.551 -6.734 1.00 0.00 H new ATOM 0 HA SER A 12 -1.311 -4.035 -4.350 1.00 0.00 H new ATOM 0 HB2 SER A 12 -1.797 -5.677 -6.183 1.00 0.00 H new ATOM 0 HB3 SER A 12 -0.704 -4.805 -7.239 1.00 0.00 H new ATOM 0 HG SER A 12 0.330 -6.598 -6.193 1.00 0.00 H new ATOM 149 N CYS A 13 0.982 -3.010 -4.536 1.00 0.00 N ATOM 150 CA CYS A 13 2.193 -2.198 -4.506 1.00 0.00 C ATOM 151 C CYS A 13 3.377 -2.965 -5.087 1.00 0.00 C ATOM 152 O CYS A 13 3.689 -4.071 -4.647 1.00 0.00 O ATOM 153 CB CYS A 13 2.506 -1.765 -3.072 1.00 0.00 C ATOM 154 SG CYS A 13 3.905 -0.607 -2.934 1.00 0.00 S ATOM 0 H CYS A 13 0.908 -3.686 -3.775 1.00 0.00 H new ATOM 0 HA CYS A 13 2.022 -1.312 -5.117 1.00 0.00 H new ATOM 0 HB2 CYS A 13 1.619 -1.299 -2.643 1.00 0.00 H new ATOM 0 HB3 CYS A 13 2.721 -2.651 -2.475 1.00 0.00 H new ATOM 159 N ALA A 14 4.032 -2.370 -6.078 1.00 0.00 N ATOM 160 CA ALA A 14 5.182 -2.995 -6.718 1.00 0.00 C ATOM 161 C ALA A 14 6.462 -2.722 -5.935 1.00 0.00 C ATOM 162 O ALA A 14 7.557 -2.732 -6.496 1.00 0.00 O ATOM 163 CB ALA A 14 5.322 -2.502 -8.151 1.00 0.00 C ATOM 0 H ALA A 14 3.785 -1.455 -6.455 1.00 0.00 H new ATOM 0 HA ALA A 14 5.018 -4.072 -6.731 1.00 0.00 H new ATOM 0 HB1 ALA A 14 6.185 -2.977 -8.617 1.00 0.00 H new ATOM 0 HB2 ALA A 14 4.422 -2.754 -8.712 1.00 0.00 H new ATOM 0 HB3 ALA A 14 5.459 -1.421 -8.152 1.00 0.00 H new ATOM 169 N GLU A 15 6.315 -2.477 -4.637 1.00 0.00 N ATOM 170 CA GLU A 15 7.460 -2.199 -3.778 1.00 0.00 C ATOM 171 C GLU A 15 7.516 -3.181 -2.611 1.00 0.00 C ATOM 172 O GLU A 15 8.589 -3.653 -2.233 1.00 0.00 O ATOM 173 CB GLU A 15 7.394 -0.765 -3.250 1.00 0.00 C ATOM 174 CG GLU A 15 7.255 0.281 -4.343 1.00 0.00 C ATOM 175 CD GLU A 15 8.505 0.407 -5.192 1.00 0.00 C ATOM 176 OE1 GLU A 15 9.610 0.180 -4.656 1.00 0.00 O ATOM 177 OE2 GLU A 15 8.379 0.733 -6.390 1.00 0.00 O ATOM 0 H GLU A 15 5.415 -2.465 -4.157 1.00 0.00 H new ATOM 0 HA GLU A 15 8.365 -2.317 -4.373 1.00 0.00 H new ATOM 0 HB2 GLU A 15 6.550 -0.677 -2.566 1.00 0.00 H new ATOM 0 HB3 GLU A 15 8.295 -0.558 -2.673 1.00 0.00 H new ATOM 0 HG2 GLU A 15 6.411 0.023 -4.982 1.00 0.00 H new ATOM 0 HG3 GLU A 15 7.029 1.246 -3.890 1.00 0.00 H new ATOM 184 N CYS A 16 6.353 -3.484 -2.044 1.00 0.00 N ATOM 185 CA CYS A 16 6.267 -4.408 -0.920 1.00 0.00 C ATOM 186 C CYS A 16 5.233 -5.497 -1.189 1.00 0.00 C ATOM 187 O CYS A 16 5.067 -6.422 -0.393 1.00 0.00 O ATOM 188 CB CYS A 16 5.908 -3.653 0.361 1.00 0.00 C ATOM 189 SG CYS A 16 4.345 -2.722 0.262 1.00 0.00 S ATOM 0 H CYS A 16 5.456 -3.102 -2.345 1.00 0.00 H new ATOM 0 HA CYS A 16 7.241 -4.880 -0.794 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.843 -4.365 1.184 1.00 0.00 H new ATOM 0 HB3 CYS A 16 6.716 -2.962 0.601 1.00 0.00 H new ATOM 194 N LYS A 17 4.541 -5.382 -2.317 1.00 0.00 N ATOM 195 CA LYS A 17 3.524 -6.357 -2.694 1.00 0.00 C ATOM 196 C LYS A 17 2.384 -6.374 -1.680 1.00 0.00 C ATOM 197 O LYS A 17 1.924 -7.438 -1.268 1.00 0.00 O ATOM 198 CB LYS A 17 4.142 -7.752 -2.806 1.00 0.00 C ATOM 199 CG LYS A 17 5.181 -7.871 -3.906 1.00 0.00 C ATOM 200 CD LYS A 17 6.496 -7.223 -3.504 1.00 0.00 C ATOM 201 CE LYS A 17 7.596 -7.524 -4.510 1.00 0.00 C ATOM 202 NZ LYS A 17 8.213 -8.859 -4.275 1.00 0.00 N ATOM 0 H LYS A 17 4.666 -4.623 -2.987 1.00 0.00 H new ATOM 0 HA LYS A 17 3.120 -6.067 -3.664 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.602 -8.014 -1.853 1.00 0.00 H new ATOM 0 HB3 LYS A 17 3.349 -8.478 -2.987 1.00 0.00 H new ATOM 0 HG2 LYS A 17 5.348 -8.923 -4.137 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.805 -7.401 -4.815 1.00 0.00 H new ATOM 0 HD2 LYS A 17 6.361 -6.144 -3.422 1.00 0.00 H new ATOM 0 HD3 LYS A 17 6.794 -7.583 -2.519 1.00 0.00 H new ATOM 0 HE2 LYS A 17 7.185 -7.486 -5.519 1.00 0.00 H new ATOM 0 HE3 LYS A 17 8.364 -6.753 -4.449 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.958 -9.026 -4.981 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 8.627 -8.887 -3.322 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 7.485 -9.597 -4.358 1.00 0.00 H new ATOM 216 N GLU A 18 1.933 -5.188 -1.283 1.00 0.00 N ATOM 217 CA GLU A 18 0.847 -5.068 -0.318 1.00 0.00 C ATOM 218 C GLU A 18 -0.477 -4.786 -1.021 1.00 0.00 C ATOM 219 O GLU A 18 -0.521 -4.076 -2.026 1.00 0.00 O ATOM 220 CB GLU A 18 1.150 -3.956 0.689 1.00 0.00 C ATOM 221 CG GLU A 18 0.268 -3.998 1.925 1.00 0.00 C ATOM 222 CD GLU A 18 0.747 -3.059 3.016 1.00 0.00 C ATOM 223 OE1 GLU A 18 1.861 -3.275 3.538 1.00 0.00 O ATOM 224 OE2 GLU A 18 0.007 -2.109 3.347 1.00 0.00 O ATOM 0 H GLU A 18 2.303 -4.297 -1.615 1.00 0.00 H new ATOM 0 HA GLU A 18 0.761 -6.016 0.213 1.00 0.00 H new ATOM 0 HB2 GLU A 18 2.194 -4.029 0.995 1.00 0.00 H new ATOM 0 HB3 GLU A 18 1.028 -2.990 0.199 1.00 0.00 H new ATOM 0 HG2 GLU A 18 -0.753 -3.736 1.647 1.00 0.00 H new ATOM 0 HG3 GLU A 18 0.241 -5.016 2.313 1.00 0.00 H new ATOM 231 N THR A 19 -1.556 -5.349 -0.486 1.00 0.00 N ATOM 232 CA THR A 19 -2.882 -5.160 -1.062 1.00 0.00 C ATOM 233 C THR A 19 -3.638 -4.046 -0.348 1.00 0.00 C ATOM 234 O THR A 19 -3.484 -3.851 0.858 1.00 0.00 O ATOM 235 CB THR A 19 -3.713 -6.455 -0.994 1.00 0.00 C ATOM 236 OG1 THR A 19 -3.610 -7.036 0.311 1.00 0.00 O ATOM 237 CG2 THR A 19 -3.243 -7.456 -2.038 1.00 0.00 C ATOM 0 H THR A 19 -1.538 -5.940 0.345 1.00 0.00 H new ATOM 0 HA THR A 19 -2.737 -4.884 -2.107 1.00 0.00 H new ATOM 0 HB THR A 19 -4.754 -6.203 -1.198 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.143 -7.858 0.346 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.845 -8.362 -1.970 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.351 -7.022 -3.032 1.00 0.00 H new ATOM 0 HG23 THR A 19 -2.196 -7.702 -1.861 1.00 0.00 H new ATOM 245 N PHE A 20 -4.457 -3.317 -1.099 1.00 0.00 N ATOM 246 CA PHE A 20 -5.238 -2.222 -0.537 1.00 0.00 C ATOM 247 C PHE A 20 -6.674 -2.256 -1.054 1.00 0.00 C ATOM 248 O PHE A 20 -6.909 -2.334 -2.260 1.00 0.00 O ATOM 249 CB PHE A 20 -4.592 -0.878 -0.882 1.00 0.00 C ATOM 250 CG PHE A 20 -3.191 -0.735 -0.359 1.00 0.00 C ATOM 251 CD1 PHE A 20 -2.109 -1.156 -1.115 1.00 0.00 C ATOM 252 CD2 PHE A 20 -2.956 -0.179 0.888 1.00 0.00 C ATOM 253 CE1 PHE A 20 -0.819 -1.026 -0.636 1.00 0.00 C ATOM 254 CE2 PHE A 20 -1.668 -0.047 1.372 1.00 0.00 C ATOM 255 CZ PHE A 20 -0.599 -0.470 0.608 1.00 0.00 C ATOM 0 H PHE A 20 -4.597 -3.465 -2.098 1.00 0.00 H new ATOM 0 HA PHE A 20 -5.258 -2.341 0.546 1.00 0.00 H new ATOM 0 HB2 PHE A 20 -4.581 -0.756 -1.965 1.00 0.00 H new ATOM 0 HB3 PHE A 20 -5.206 -0.074 -0.477 1.00 0.00 H new ATOM 0 HD1 PHE A 20 -2.275 -1.591 -2.090 1.00 0.00 H new ATOM 0 HD2 PHE A 20 -3.789 0.155 1.489 1.00 0.00 H new ATOM 0 HE1 PHE A 20 0.016 -1.359 -1.235 1.00 0.00 H new ATOM 0 HE2 PHE A 20 -1.498 0.386 2.347 1.00 0.00 H new ATOM 0 HZ PHE A 20 0.408 -0.366 0.983 1.00 0.00 H new ATOM 265 N SER A 21 -7.630 -2.197 -0.133 1.00 0.00 N ATOM 266 CA SER A 21 -9.042 -2.226 -0.494 1.00 0.00 C ATOM 267 C SER A 21 -9.371 -1.116 -1.487 1.00 0.00 C ATOM 268 O SER A 21 -10.153 -1.313 -2.418 1.00 0.00 O ATOM 269 CB SER A 21 -9.913 -2.082 0.756 1.00 0.00 C ATOM 270 OG SER A 21 -9.484 -0.992 1.554 1.00 0.00 O ATOM 0 H SER A 21 -7.452 -2.129 0.869 1.00 0.00 H new ATOM 0 HA SER A 21 -9.252 -3.186 -0.966 1.00 0.00 H new ATOM 0 HB2 SER A 21 -10.953 -1.936 0.464 1.00 0.00 H new ATOM 0 HB3 SER A 21 -9.872 -3.002 1.339 1.00 0.00 H new ATOM 0 HG SER A 21 -10.058 -0.920 2.345 1.00 0.00 H new ATOM 276 N ASP A 22 -8.770 0.050 -1.282 1.00 0.00 N ATOM 277 CA ASP A 22 -8.997 1.193 -2.159 1.00 0.00 C ATOM 278 C ASP A 22 -7.674 1.781 -2.640 1.00 0.00 C ATOM 279 O ASP A 22 -6.602 1.306 -2.269 1.00 0.00 O ATOM 280 CB ASP A 22 -9.813 2.265 -1.435 1.00 0.00 C ATOM 281 CG ASP A 22 -11.284 1.910 -1.345 1.00 0.00 C ATOM 282 OD1 ASP A 22 -11.601 0.703 -1.283 1.00 0.00 O ATOM 283 OD2 ASP A 22 -12.119 2.839 -1.334 1.00 0.00 O ATOM 0 H ASP A 22 -8.121 0.229 -0.516 1.00 0.00 H new ATOM 0 HA ASP A 22 -9.557 0.847 -3.028 1.00 0.00 H new ATOM 0 HB2 ASP A 22 -9.414 2.405 -0.430 1.00 0.00 H new ATOM 0 HB3 ASP A 22 -9.703 3.216 -1.957 1.00 0.00 H new ATOM 288 N ASN A 23 -7.759 2.817 -3.468 1.00 0.00 N ATOM 289 CA ASN A 23 -6.568 3.469 -4.001 1.00 0.00 C ATOM 290 C ASN A 23 -5.996 4.463 -2.995 1.00 0.00 C ATOM 291 O ASN A 23 -4.810 4.421 -2.672 1.00 0.00 O ATOM 292 CB ASN A 23 -6.898 4.186 -5.312 1.00 0.00 C ATOM 293 CG ASN A 23 -5.967 5.353 -5.583 1.00 0.00 C ATOM 294 OD1 ASN A 23 -6.227 6.479 -5.160 1.00 0.00 O ATOM 295 ND2 ASN A 23 -4.876 5.087 -6.290 1.00 0.00 N ATOM 0 H ASN A 23 -8.640 3.223 -3.784 1.00 0.00 H new ATOM 0 HA ASN A 23 -5.818 2.701 -4.193 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -6.836 3.476 -6.137 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -7.926 4.546 -5.277 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -4.212 5.832 -6.503 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -4.701 4.138 -6.620 1.00 0.00 H new ATOM 302 N ASN A 24 -6.849 5.356 -2.503 1.00 0.00 N ATOM 303 CA ASN A 24 -6.428 6.360 -1.533 1.00 0.00 C ATOM 304 C ASN A 24 -5.395 5.786 -0.568 1.00 0.00 C ATOM 305 O ASN A 24 -4.386 6.426 -0.270 1.00 0.00 O ATOM 306 CB ASN A 24 -7.636 6.883 -0.753 1.00 0.00 C ATOM 307 CG ASN A 24 -7.428 8.296 -0.242 1.00 0.00 C ATOM 308 OD1 ASN A 24 -7.362 8.528 0.965 1.00 0.00 O ATOM 309 ND2 ASN A 24 -7.323 9.247 -1.163 1.00 0.00 N ATOM 0 H ASN A 24 -7.835 5.405 -2.760 1.00 0.00 H new ATOM 0 HA ASN A 24 -5.970 7.186 -2.078 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -8.517 6.858 -1.394 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -7.835 6.221 0.089 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -7.181 10.217 -0.881 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -7.384 9.008 -2.153 1.00 0.00 H new ATOM 316 N ARG A 25 -5.653 4.576 -0.085 1.00 0.00 N ATOM 317 CA ARG A 25 -4.747 3.916 0.847 1.00 0.00 C ATOM 318 C ARG A 25 -3.413 3.601 0.176 1.00 0.00 C ATOM 319 O ARG A 25 -2.349 3.781 0.770 1.00 0.00 O ATOM 320 CB ARG A 25 -5.378 2.628 1.380 1.00 0.00 C ATOM 321 CG ARG A 25 -6.610 2.864 2.238 1.00 0.00 C ATOM 322 CD ARG A 25 -7.582 1.697 2.150 1.00 0.00 C ATOM 323 NE ARG A 25 -8.536 1.696 3.255 1.00 0.00 N ATOM 324 CZ ARG A 25 -8.278 1.175 4.449 1.00 0.00 C ATOM 325 NH1 ARG A 25 -7.100 0.617 4.691 1.00 0.00 N ATOM 326 NH2 ARG A 25 -9.198 1.212 5.404 1.00 0.00 N ATOM 0 H ARG A 25 -6.482 4.032 -0.324 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.565 4.595 1.680 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -5.648 1.990 0.538 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -4.636 2.085 1.966 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -6.310 3.011 3.275 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.108 3.779 1.917 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.122 1.746 1.205 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -7.025 0.760 2.151 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.451 2.119 3.102 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -6.390 0.587 3.959 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -6.904 0.217 5.609 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -10.105 1.641 5.222 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -8.998 0.811 6.320 1.00 0.00 H new ATOM 340 N LEU A 26 -3.477 3.130 -1.065 1.00 0.00 N ATOM 341 CA LEU A 26 -2.275 2.789 -1.817 1.00 0.00 C ATOM 342 C LEU A 26 -1.495 4.045 -2.196 1.00 0.00 C ATOM 343 O LEU A 26 -0.319 4.184 -1.858 1.00 0.00 O ATOM 344 CB LEU A 26 -2.643 2.005 -3.078 1.00 0.00 C ATOM 345 CG LEU A 26 -1.513 1.781 -4.083 1.00 0.00 C ATOM 346 CD1 LEU A 26 -0.627 0.626 -3.643 1.00 0.00 C ATOM 347 CD2 LEU A 26 -2.079 1.522 -5.472 1.00 0.00 C ATOM 0 H LEU A 26 -4.349 2.976 -1.571 1.00 0.00 H new ATOM 0 HA LEU A 26 -1.643 2.168 -1.182 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -3.032 1.032 -2.776 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -3.454 2.529 -3.584 1.00 0.00 H new ATOM 0 HG LEU A 26 -0.904 2.684 -4.122 1.00 0.00 H new ATOM 0 HD11 LEU A 26 0.171 0.482 -4.371 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -0.193 0.851 -2.669 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -1.223 -0.284 -3.574 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -1.261 1.365 -6.175 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -2.712 0.635 -5.447 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -2.670 2.381 -5.790 1.00 0.00 H new ATOM 359 N VAL A 27 -2.159 4.958 -2.897 1.00 0.00 N ATOM 360 CA VAL A 27 -1.530 6.204 -3.318 1.00 0.00 C ATOM 361 C VAL A 27 -0.802 6.873 -2.158 1.00 0.00 C ATOM 362 O VAL A 27 0.301 7.393 -2.322 1.00 0.00 O ATOM 363 CB VAL A 27 -2.565 7.188 -3.896 1.00 0.00 C ATOM 364 CG1 VAL A 27 -3.639 7.499 -2.865 1.00 0.00 C ATOM 365 CG2 VAL A 27 -1.882 8.463 -4.367 1.00 0.00 C ATOM 0 H VAL A 27 -3.132 4.858 -3.185 1.00 0.00 H new ATOM 0 HA VAL A 27 -0.810 5.947 -4.095 1.00 0.00 H new ATOM 0 HB VAL A 27 -3.045 6.721 -4.756 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -4.361 8.195 -3.291 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -4.147 6.578 -2.580 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -3.179 7.947 -1.984 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -2.628 9.147 -4.772 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -1.375 8.936 -3.526 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -1.153 8.221 -5.141 1.00 0.00 H new ATOM 375 N GLN A 28 -1.427 6.853 -0.985 1.00 0.00 N ATOM 376 CA GLN A 28 -0.838 7.458 0.204 1.00 0.00 C ATOM 377 C GLN A 28 0.297 6.596 0.748 1.00 0.00 C ATOM 378 O GLN A 28 1.158 7.077 1.486 1.00 0.00 O ATOM 379 CB GLN A 28 -1.904 7.657 1.282 1.00 0.00 C ATOM 380 CG GLN A 28 -2.676 8.960 1.142 1.00 0.00 C ATOM 381 CD GLN A 28 -3.547 9.255 2.346 1.00 0.00 C ATOM 382 OE1 GLN A 28 -4.251 8.378 2.848 1.00 0.00 O ATOM 383 NE2 GLN A 28 -3.504 10.496 2.818 1.00 0.00 N ATOM 0 H GLN A 28 -2.340 6.425 -0.833 1.00 0.00 H new ATOM 0 HA GLN A 28 -0.430 8.429 -0.077 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -2.605 6.823 1.246 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -1.427 7.630 2.262 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -1.973 9.780 0.997 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -3.300 8.914 0.250 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.906 11.191 2.371 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.069 10.754 3.627 1.00 0.00 H new ATOM 392 N HIS A 29 0.292 5.319 0.379 1.00 0.00 N ATOM 393 CA HIS A 29 1.322 4.389 0.830 1.00 0.00 C ATOM 394 C HIS A 29 2.518 4.402 -0.117 1.00 0.00 C ATOM 395 O HIS A 29 3.648 4.140 0.293 1.00 0.00 O ATOM 396 CB HIS A 29 0.752 2.974 0.932 1.00 0.00 C ATOM 397 CG HIS A 29 1.797 1.902 0.873 1.00 0.00 C ATOM 398 ND1 HIS A 29 2.057 1.047 1.922 1.00 0.00 N ATOM 399 CD2 HIS A 29 2.647 1.548 -0.119 1.00 0.00 C ATOM 400 CE1 HIS A 29 3.024 0.214 1.579 1.00 0.00 C ATOM 401 NE2 HIS A 29 3.399 0.497 0.345 1.00 0.00 N ATOM 0 H HIS A 29 -0.413 4.905 -0.231 1.00 0.00 H new ATOM 0 HA HIS A 29 1.659 4.709 1.816 1.00 0.00 H new ATOM 0 HB2 HIS A 29 0.199 2.880 1.867 1.00 0.00 H new ATOM 0 HB3 HIS A 29 0.038 2.819 0.123 1.00 0.00 H new ATOM 0 HD1 HIS A 29 1.578 1.056 2.822 1.00 0.00 H new ATOM 0 HD2 HIS A 29 2.720 2.007 -1.094 1.00 0.00 H new ATOM 0 HE1 HIS A 29 3.437 -0.565 2.202 1.00 0.00 H new ATOM 409 N GLN A 30 2.260 4.707 -1.384 1.00 0.00 N ATOM 410 CA GLN A 30 3.315 4.752 -2.389 1.00 0.00 C ATOM 411 C GLN A 30 4.354 5.813 -2.041 1.00 0.00 C ATOM 412 O GLN A 30 5.557 5.587 -2.173 1.00 0.00 O ATOM 413 CB GLN A 30 2.722 5.036 -3.770 1.00 0.00 C ATOM 414 CG GLN A 30 1.925 3.874 -4.341 1.00 0.00 C ATOM 415 CD GLN A 30 1.914 3.861 -5.857 1.00 0.00 C ATOM 416 OE1 GLN A 30 2.659 4.601 -6.500 1.00 0.00 O ATOM 417 NE2 GLN A 30 1.066 3.019 -6.436 1.00 0.00 N ATOM 0 H GLN A 30 1.329 4.927 -1.739 1.00 0.00 H new ATOM 0 HA GLN A 30 3.807 3.779 -2.406 1.00 0.00 H new ATOM 0 HB2 GLN A 30 2.076 5.912 -3.706 1.00 0.00 H new ATOM 0 HB3 GLN A 30 3.529 5.285 -4.459 1.00 0.00 H new ATOM 0 HG2 GLN A 30 2.345 2.937 -3.977 1.00 0.00 H new ATOM 0 HG3 GLN A 30 0.900 3.927 -3.975 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.467 2.424 -5.863 1.00 0.00 H new ATOM 0 HE22 GLN A 30 1.014 2.967 -7.453 1.00 0.00 H new ATOM 426 N LYS A 31 3.881 6.973 -1.597 1.00 0.00 N ATOM 427 CA LYS A 31 4.767 8.070 -1.228 1.00 0.00 C ATOM 428 C LYS A 31 5.525 7.750 0.056 1.00 0.00 C ATOM 429 O LYS A 31 6.634 8.238 0.272 1.00 0.00 O ATOM 430 CB LYS A 31 3.967 9.363 -1.051 1.00 0.00 C ATOM 431 CG LYS A 31 2.976 9.312 0.099 1.00 0.00 C ATOM 432 CD LYS A 31 2.636 10.704 0.603 1.00 0.00 C ATOM 433 CE LYS A 31 1.590 11.375 -0.275 1.00 0.00 C ATOM 434 NZ LYS A 31 0.206 10.998 0.125 1.00 0.00 N ATOM 0 H LYS A 31 2.888 7.177 -1.484 1.00 0.00 H new ATOM 0 HA LYS A 31 5.490 8.204 -2.032 1.00 0.00 H new ATOM 0 HB2 LYS A 31 4.659 10.189 -0.887 1.00 0.00 H new ATOM 0 HB3 LYS A 31 3.429 9.577 -1.974 1.00 0.00 H new ATOM 0 HG2 LYS A 31 2.065 8.809 -0.226 1.00 0.00 H new ATOM 0 HG3 LYS A 31 3.393 8.721 0.914 1.00 0.00 H new ATOM 0 HD2 LYS A 31 2.267 10.641 1.627 1.00 0.00 H new ATOM 0 HD3 LYS A 31 3.539 11.314 0.626 1.00 0.00 H new ATOM 0 HE2 LYS A 31 1.704 12.457 -0.213 1.00 0.00 H new ATOM 0 HE3 LYS A 31 1.756 11.096 -1.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 31 -0.310 10.642 -0.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 31 0.245 10.256 0.853 1.00 0.00 H new ATOM 0 HZ3 LYS A 31 -0.284 11.832 0.506 1.00 0.00 H new ATOM 448 N MET A 32 4.920 6.925 0.905 1.00 0.00 N ATOM 449 CA MET A 32 5.540 6.538 2.167 1.00 0.00 C ATOM 450 C MET A 32 6.867 5.825 1.924 1.00 0.00 C ATOM 451 O MET A 32 7.777 5.889 2.751 1.00 0.00 O ATOM 452 CB MET A 32 4.600 5.633 2.965 1.00 0.00 C ATOM 453 CG MET A 32 3.397 6.362 3.540 1.00 0.00 C ATOM 454 SD MET A 32 3.802 7.309 5.021 1.00 0.00 S ATOM 455 CE MET A 32 3.079 6.274 6.292 1.00 0.00 C ATOM 0 H MET A 32 4.002 6.512 0.742 1.00 0.00 H new ATOM 0 HA MET A 32 5.734 7.444 2.741 1.00 0.00 H new ATOM 0 HB2 MET A 32 4.251 4.826 2.320 1.00 0.00 H new ATOM 0 HB3 MET A 32 5.158 5.171 3.780 1.00 0.00 H new ATOM 0 HG2 MET A 32 2.988 7.033 2.785 1.00 0.00 H new ATOM 0 HG3 MET A 32 2.618 5.638 3.778 1.00 0.00 H new ATOM 0 HE1 MET A 32 3.247 6.727 7.269 1.00 0.00 H new ATOM 0 HE2 MET A 32 2.008 6.177 6.116 1.00 0.00 H new ATOM 0 HE3 MET A 32 3.542 5.288 6.265 1.00 0.00 H new ATOM 465 N HIS A 33 6.970 5.147 0.786 1.00 0.00 N ATOM 466 CA HIS A 33 8.186 4.423 0.435 1.00 0.00 C ATOM 467 C HIS A 33 9.343 5.388 0.195 1.00 0.00 C ATOM 468 O HIS A 33 10.511 5.016 0.315 1.00 0.00 O ATOM 469 CB HIS A 33 7.954 3.567 -0.811 1.00 0.00 C ATOM 470 CG HIS A 33 7.462 2.186 -0.506 1.00 0.00 C ATOM 471 ND1 HIS A 33 8.133 1.315 0.327 1.00 0.00 N ATOM 472 CD2 HIS A 33 6.358 1.526 -0.926 1.00 0.00 C ATOM 473 CE1 HIS A 33 7.463 0.179 0.405 1.00 0.00 C ATOM 474 NE2 HIS A 33 6.381 0.282 -0.347 1.00 0.00 N ATOM 0 H HIS A 33 6.226 5.084 0.091 1.00 0.00 H new ATOM 0 HA HIS A 33 8.446 3.773 1.270 1.00 0.00 H new ATOM 0 HB2 HIS A 33 7.231 4.067 -1.456 1.00 0.00 H new ATOM 0 HB3 HIS A 33 8.886 3.496 -1.372 1.00 0.00 H new ATOM 0 HD1 HIS A 33 9.010 1.517 0.808 1.00 0.00 H new ATOM 0 HD2 HIS A 33 5.599 1.908 -1.593 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.750 -0.686 0.984 1.00 0.00 H new ATOM 482 N THR A 34 9.011 6.629 -0.145 1.00 0.00 N ATOM 483 CA THR A 34 10.022 7.647 -0.404 1.00 0.00 C ATOM 484 C THR A 34 11.213 7.490 0.534 1.00 0.00 C ATOM 485 O THR A 34 11.062 7.069 1.681 1.00 0.00 O ATOM 486 CB THR A 34 9.444 9.066 -0.247 1.00 0.00 C ATOM 487 OG1 THR A 34 10.352 10.029 -0.793 1.00 0.00 O ATOM 488 CG2 THR A 34 9.180 9.384 1.217 1.00 0.00 C ATOM 0 H THR A 34 8.050 6.954 -0.248 1.00 0.00 H new ATOM 0 HA THR A 34 10.352 7.509 -1.433 1.00 0.00 H new ATOM 0 HB THR A 34 8.499 9.111 -0.789 1.00 0.00 H new ATOM 0 HG1 THR A 34 9.976 10.928 -0.691 1.00 0.00 H new ATOM 0 HG21 THR A 34 8.772 10.391 1.303 1.00 0.00 H new ATOM 0 HG22 THR A 34 8.465 8.667 1.622 1.00 0.00 H new ATOM 0 HG23 THR A 34 10.113 9.322 1.777 1.00 0.00 H new ATOM 496 N VAL A 35 12.399 7.831 0.040 1.00 0.00 N ATOM 497 CA VAL A 35 13.617 7.729 0.835 1.00 0.00 C ATOM 498 C VAL A 35 14.168 9.109 1.176 1.00 0.00 C ATOM 499 O VAL A 35 14.239 9.991 0.320 1.00 0.00 O ATOM 500 CB VAL A 35 14.703 6.923 0.098 1.00 0.00 C ATOM 501 CG1 VAL A 35 15.976 6.859 0.928 1.00 0.00 C ATOM 502 CG2 VAL A 35 14.199 5.526 -0.230 1.00 0.00 C ATOM 0 H VAL A 35 12.542 8.180 -0.908 1.00 0.00 H new ATOM 0 HA VAL A 35 13.351 7.209 1.755 1.00 0.00 H new ATOM 0 HB VAL A 35 14.934 7.430 -0.839 1.00 0.00 H new ATOM 0 HG11 VAL A 35 16.732 6.286 0.391 1.00 0.00 H new ATOM 0 HG12 VAL A 35 16.345 7.869 1.106 1.00 0.00 H new ATOM 0 HG13 VAL A 35 15.764 6.376 1.882 1.00 0.00 H new ATOM 0 HG21 VAL A 35 14.979 4.971 -0.751 1.00 0.00 H new ATOM 0 HG22 VAL A 35 13.938 5.007 0.693 1.00 0.00 H new ATOM 0 HG23 VAL A 35 13.318 5.597 -0.867 1.00 0.00 H new ATOM 512 N LYS A 36 14.556 9.290 2.434 1.00 0.00 N ATOM 513 CA LYS A 36 15.103 10.563 2.890 1.00 0.00 C ATOM 514 C LYS A 36 16.421 10.355 3.629 1.00 0.00 C ATOM 515 O LYS A 36 16.466 10.384 4.859 1.00 0.00 O ATOM 516 CB LYS A 36 14.101 11.273 3.803 1.00 0.00 C ATOM 517 CG LYS A 36 14.560 12.648 4.257 1.00 0.00 C ATOM 518 CD LYS A 36 13.611 13.243 5.284 1.00 0.00 C ATOM 519 CE LYS A 36 12.452 13.968 4.617 1.00 0.00 C ATOM 520 NZ LYS A 36 11.311 13.053 4.338 1.00 0.00 N ATOM 0 H LYS A 36 14.502 8.571 3.156 1.00 0.00 H new ATOM 0 HA LYS A 36 15.292 11.184 2.014 1.00 0.00 H new ATOM 0 HB2 LYS A 36 13.151 11.371 3.278 1.00 0.00 H new ATOM 0 HB3 LYS A 36 13.918 10.652 4.680 1.00 0.00 H new ATOM 0 HG2 LYS A 36 15.560 12.576 4.684 1.00 0.00 H new ATOM 0 HG3 LYS A 36 14.628 13.312 3.396 1.00 0.00 H new ATOM 0 HD2 LYS A 36 13.225 12.451 5.926 1.00 0.00 H new ATOM 0 HD3 LYS A 36 14.155 13.937 5.925 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.116 14.782 5.259 1.00 0.00 H new ATOM 0 HE3 LYS A 36 12.793 14.417 3.684 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 11.067 13.100 3.328 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 11.579 12.079 4.584 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 10.489 13.340 4.906 1.00 0.00 H new ATOM 534 N SER A 37 17.492 10.147 2.871 1.00 0.00 N ATOM 535 CA SER A 37 18.812 9.932 3.454 1.00 0.00 C ATOM 536 C SER A 37 19.440 11.256 3.879 1.00 0.00 C ATOM 537 O SER A 37 19.392 12.242 3.146 1.00 0.00 O ATOM 538 CB SER A 37 19.724 9.219 2.455 1.00 0.00 C ATOM 539 OG SER A 37 19.987 10.039 1.329 1.00 0.00 O ATOM 0 H SER A 37 17.472 10.123 1.851 1.00 0.00 H new ATOM 0 HA SER A 37 18.694 9.305 4.338 1.00 0.00 H new ATOM 0 HB2 SER A 37 20.662 8.951 2.941 1.00 0.00 H new ATOM 0 HB3 SER A 37 19.257 8.289 2.131 1.00 0.00 H new ATOM 0 HG SER A 37 20.574 9.561 0.706 1.00 0.00 H new ATOM 545 N GLY A 38 20.029 11.268 5.071 1.00 0.00 N ATOM 546 CA GLY A 38 20.658 12.475 5.575 1.00 0.00 C ATOM 547 C GLY A 38 20.387 12.698 7.049 1.00 0.00 C ATOM 548 O GLY A 38 19.501 12.080 7.640 1.00 0.00 O ATOM 0 H GLY A 38 20.082 10.464 5.696 1.00 0.00 H new ATOM 0 HA2 GLY A 38 21.734 12.416 5.412 1.00 0.00 H new ATOM 0 HA3 GLY A 38 20.296 13.333 5.008 1.00 0.00 H new ATOM 552 N PRO A 39 21.163 13.601 7.668 1.00 0.00 N ATOM 553 CA PRO A 39 21.022 13.924 9.091 1.00 0.00 C ATOM 554 C PRO A 39 19.734 14.684 9.387 1.00 0.00 C ATOM 555 O PRO A 39 19.293 15.512 8.591 1.00 0.00 O ATOM 556 CB PRO A 39 22.240 14.805 9.377 1.00 0.00 C ATOM 557 CG PRO A 39 22.590 15.408 8.061 1.00 0.00 C ATOM 558 CD PRO A 39 22.238 14.375 7.026 1.00 0.00 C ATOM 0 HA PRO A 39 20.972 13.028 9.710 1.00 0.00 H new ATOM 0 HB2 PRO A 39 22.008 15.573 10.115 1.00 0.00 H new ATOM 0 HB3 PRO A 39 23.068 14.219 9.776 1.00 0.00 H new ATOM 0 HG2 PRO A 39 22.035 16.332 7.895 1.00 0.00 H new ATOM 0 HG3 PRO A 39 23.650 15.660 8.016 1.00 0.00 H new ATOM 0 HD2 PRO A 39 21.902 14.835 6.097 1.00 0.00 H new ATOM 0 HD3 PRO A 39 23.093 13.746 6.779 1.00 0.00 H new ATOM 566 N SER A 40 19.134 14.397 10.538 1.00 0.00 N ATOM 567 CA SER A 40 17.894 15.051 10.938 1.00 0.00 C ATOM 568 C SER A 40 17.995 15.580 12.366 1.00 0.00 C ATOM 569 O SER A 40 17.501 14.958 13.306 1.00 0.00 O ATOM 570 CB SER A 40 16.719 14.078 10.825 1.00 0.00 C ATOM 571 OG SER A 40 16.907 12.952 11.665 1.00 0.00 O ATOM 0 H SER A 40 19.487 13.716 11.210 1.00 0.00 H new ATOM 0 HA SER A 40 17.724 15.893 10.267 1.00 0.00 H new ATOM 0 HB2 SER A 40 15.794 14.587 11.095 1.00 0.00 H new ATOM 0 HB3 SER A 40 16.612 13.750 9.791 1.00 0.00 H new ATOM 0 HG SER A 40 17.204 13.250 12.550 1.00 0.00 H new ATOM 577 N SER A 41 18.638 16.733 12.519 1.00 0.00 N ATOM 578 CA SER A 41 18.808 17.345 13.832 1.00 0.00 C ATOM 579 C SER A 41 18.947 18.859 13.712 1.00 0.00 C ATOM 580 O SER A 41 19.248 19.383 12.640 1.00 0.00 O ATOM 581 CB SER A 41 20.037 16.763 14.534 1.00 0.00 C ATOM 582 OG SER A 41 19.739 15.514 15.132 1.00 0.00 O ATOM 0 H SER A 41 19.050 17.262 11.750 1.00 0.00 H new ATOM 0 HA SER A 41 17.921 17.125 14.426 1.00 0.00 H new ATOM 0 HB2 SER A 41 20.847 16.641 13.815 1.00 0.00 H new ATOM 0 HB3 SER A 41 20.389 17.459 15.295 1.00 0.00 H new ATOM 0 HG SER A 41 18.939 15.134 14.714 1.00 0.00 H new ATOM 588 N GLY A 42 18.725 19.558 14.821 1.00 0.00 N ATOM 589 CA GLY A 42 18.829 21.005 14.819 1.00 0.00 C ATOM 590 C GLY A 42 17.693 21.669 15.573 1.00 0.00 C ATOM 591 O GLY A 42 17.767 22.869 15.832 1.00 0.00 O ATOM 0 H GLY A 42 18.475 19.148 15.721 1.00 0.00 H new ATOM 0 HA2 GLY A 42 19.779 21.299 15.266 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.837 21.364 13.790 1.00 0.00 H new TER 595 GLY A 42 HETATM 596 ZN ZN A 201 4.616 -0.672 -0.761 1.00 0.00 ZN