USER MOD reduce.3.24.130724 H: found=0, std=0, add=335, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 333 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 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Set 1.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 1 GLY N :NH3+ 134:sc= 0.0456 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0.0298 USER MOD Single : A 3 SER OG : rot 42:sc= 1.02 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -157:sc= -0.131 (180deg=-0.629) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -2.18 K(o=-2.2,f=-5.3!) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.62) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot -12:sc= 0.511 USER MOD Single : A 37 LYS NZ :NH3+ -122:sc= 0 (180deg=-0.191) USER MOD Single : A 38 GLN : amide:sc= 0 K(o=0,f=-1) USER MOD Single : A 39 LYS NZ :NH3+ 174:sc= 0 (180deg=-0.0328) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot -59:sc= 0.00854 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.652 -16.260 6.685 1.00 0.00 N ATOM 2 CA GLY A 1 -1.036 -17.643 6.905 1.00 0.00 C ATOM 3 C GLY A 1 -1.476 -18.333 5.629 1.00 0.00 C ATOM 4 O GLY A 1 -1.958 -17.685 4.700 1.00 0.00 O ATOM 0 H1 GLY A 1 -1.085 -15.659 7.415 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.383 -16.175 6.736 1.00 0.00 H new ATOM 0 H3 GLY A 1 -0.978 -15.954 5.746 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -0.195 -18.186 7.337 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.847 -17.680 7.633 1.00 0.00 H new ATOM 8 N SER A 2 -1.307 -19.650 5.582 1.00 0.00 N ATOM 9 CA SER A 2 -1.685 -20.428 4.408 1.00 0.00 C ATOM 10 C SER A 2 -3.187 -20.695 4.394 1.00 0.00 C ATOM 11 O SER A 2 -3.747 -21.104 3.376 1.00 0.00 O ATOM 12 CB SER A 2 -0.920 -21.752 4.379 1.00 0.00 C ATOM 13 OG SER A 2 -0.840 -22.323 5.674 1.00 0.00 O ATOM 0 H SER A 2 -0.911 -20.201 6.343 1.00 0.00 H new ATOM 0 HA SER A 2 -1.428 -19.849 3.521 1.00 0.00 H new ATOM 0 HB2 SER A 2 -1.416 -22.447 3.701 1.00 0.00 H new ATOM 0 HB3 SER A 2 0.084 -21.587 3.988 1.00 0.00 H new ATOM 0 HG SER A 2 -0.348 -23.169 5.629 1.00 0.00 H new ATOM 19 N SER A 3 -3.834 -20.460 5.531 1.00 0.00 N ATOM 20 CA SER A 3 -5.271 -20.678 5.652 1.00 0.00 C ATOM 21 C SER A 3 -5.946 -19.489 6.327 1.00 0.00 C ATOM 22 O SER A 3 -6.115 -19.466 7.546 1.00 0.00 O ATOM 23 CB SER A 3 -5.549 -21.956 6.446 1.00 0.00 C ATOM 24 OG SER A 3 -5.043 -21.856 7.766 1.00 0.00 O ATOM 0 H SER A 3 -3.386 -20.119 6.381 1.00 0.00 H new ATOM 0 HA SER A 3 -5.683 -20.785 4.649 1.00 0.00 H new ATOM 0 HB2 SER A 3 -6.623 -22.142 6.478 1.00 0.00 H new ATOM 0 HB3 SER A 3 -5.093 -22.808 5.942 1.00 0.00 H new ATOM 0 HG SER A 3 -5.239 -20.965 8.125 1.00 0.00 H new ATOM 30 N GLY A 4 -6.330 -18.500 5.525 1.00 0.00 N ATOM 31 CA GLY A 4 -6.983 -17.320 6.063 1.00 0.00 C ATOM 32 C GLY A 4 -8.479 -17.506 6.220 1.00 0.00 C ATOM 33 O GLY A 4 -8.936 -18.548 6.688 1.00 0.00 O ATOM 0 H GLY A 4 -6.201 -18.495 4.513 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -6.547 -17.077 7.032 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -6.792 -16.472 5.406 1.00 0.00 H new ATOM 37 N SER A 5 -9.243 -16.491 5.829 1.00 0.00 N ATOM 38 CA SER A 5 -10.697 -16.545 5.934 1.00 0.00 C ATOM 39 C SER A 5 -11.341 -16.573 4.552 1.00 0.00 C ATOM 40 O SER A 5 -12.139 -17.458 4.244 1.00 0.00 O ATOM 41 CB SER A 5 -11.217 -15.344 6.727 1.00 0.00 C ATOM 42 OG SER A 5 -12.619 -15.203 6.578 1.00 0.00 O ATOM 0 H SER A 5 -8.880 -15.622 5.437 1.00 0.00 H new ATOM 0 HA SER A 5 -10.965 -17.462 6.459 1.00 0.00 H new ATOM 0 HB2 SER A 5 -10.971 -15.466 7.782 1.00 0.00 H new ATOM 0 HB3 SER A 5 -10.719 -14.436 6.387 1.00 0.00 H new ATOM 0 HG SER A 5 -12.927 -14.430 7.095 1.00 0.00 H new ATOM 48 N SER A 6 -10.988 -15.597 3.721 1.00 0.00 N ATOM 49 CA SER A 6 -11.533 -15.506 2.372 1.00 0.00 C ATOM 50 C SER A 6 -10.439 -15.710 1.329 1.00 0.00 C ATOM 51 O SER A 6 -10.502 -16.633 0.518 1.00 0.00 O ATOM 52 CB SER A 6 -12.208 -14.149 2.162 1.00 0.00 C ATOM 53 OG SER A 6 -13.304 -13.983 3.044 1.00 0.00 O ATOM 0 H SER A 6 -10.327 -14.858 3.959 1.00 0.00 H new ATOM 0 HA SER A 6 -12.276 -16.295 2.253 1.00 0.00 H new ATOM 0 HB2 SER A 6 -11.484 -13.350 2.323 1.00 0.00 H new ATOM 0 HB3 SER A 6 -12.551 -14.066 1.131 1.00 0.00 H new ATOM 0 HG SER A 6 -13.717 -13.108 2.891 1.00 0.00 H new ATOM 59 N GLY A 7 -9.434 -14.839 1.356 1.00 0.00 N ATOM 60 CA GLY A 7 -8.340 -14.940 0.408 1.00 0.00 C ATOM 61 C GLY A 7 -7.601 -13.628 0.235 1.00 0.00 C ATOM 62 O GLY A 7 -7.589 -12.788 1.136 1.00 0.00 O ATOM 0 H GLY A 7 -9.358 -14.066 2.017 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -7.641 -15.706 0.745 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -8.728 -15.265 -0.557 1.00 0.00 H new ATOM 66 N THR A 8 -6.979 -13.449 -0.926 1.00 0.00 N ATOM 67 CA THR A 8 -6.231 -12.232 -1.214 1.00 0.00 C ATOM 68 C THR A 8 -7.134 -11.005 -1.153 1.00 0.00 C ATOM 69 O THR A 8 -6.783 -9.993 -0.548 1.00 0.00 O ATOM 70 CB THR A 8 -5.565 -12.296 -2.601 1.00 0.00 C ATOM 71 OG1 THR A 8 -4.729 -13.455 -2.690 1.00 0.00 O ATOM 72 CG2 THR A 8 -4.737 -11.047 -2.863 1.00 0.00 C ATOM 0 H THR A 8 -6.979 -14.133 -1.683 1.00 0.00 H new ATOM 0 HA THR A 8 -5.457 -12.149 -0.451 1.00 0.00 H new ATOM 0 HB THR A 8 -6.351 -12.356 -3.354 1.00 0.00 H new ATOM 0 HG1 THR A 8 -4.311 -13.489 -3.576 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.277 -11.116 -3.849 1.00 0.00 H new ATOM 0 HG22 THR A 8 -5.381 -10.169 -2.824 1.00 0.00 H new ATOM 0 HG23 THR A 8 -3.959 -10.960 -2.104 1.00 0.00 H new ATOM 80 N GLY A 9 -8.300 -11.102 -1.785 1.00 0.00 N ATOM 81 CA GLY A 9 -9.236 -9.993 -1.790 1.00 0.00 C ATOM 82 C GLY A 9 -9.147 -9.164 -3.056 1.00 0.00 C ATOM 83 O GLY A 9 -8.633 -9.628 -4.073 1.00 0.00 O ATOM 0 H GLY A 9 -8.613 -11.929 -2.294 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -10.250 -10.377 -1.682 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -9.043 -9.355 -0.927 1.00 0.00 H new ATOM 87 N GLU A 10 -9.650 -7.935 -2.994 1.00 0.00 N ATOM 88 CA GLU A 10 -9.626 -7.042 -4.147 1.00 0.00 C ATOM 89 C GLU A 10 -9.452 -5.591 -3.707 1.00 0.00 C ATOM 90 O GLU A 10 -9.625 -5.261 -2.533 1.00 0.00 O ATOM 91 CB GLU A 10 -10.914 -7.189 -4.960 1.00 0.00 C ATOM 92 CG GLU A 10 -10.900 -6.414 -6.267 1.00 0.00 C ATOM 93 CD GLU A 10 -11.786 -7.040 -7.326 1.00 0.00 C ATOM 94 OE1 GLU A 10 -13.024 -6.934 -7.201 1.00 0.00 O ATOM 95 OE2 GLU A 10 -11.243 -7.636 -8.279 1.00 0.00 O ATOM 0 H GLU A 10 -10.078 -7.535 -2.159 1.00 0.00 H new ATOM 0 HA GLU A 10 -8.777 -7.319 -4.772 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -11.080 -8.245 -5.175 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -11.756 -6.851 -4.356 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -11.228 -5.391 -6.082 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.878 -6.358 -6.641 1.00 0.00 H new ATOM 102 N LYS A 11 -9.109 -4.728 -4.657 1.00 0.00 N ATOM 103 CA LYS A 11 -8.912 -3.312 -4.371 1.00 0.00 C ATOM 104 C LYS A 11 -9.167 -2.465 -5.614 1.00 0.00 C ATOM 105 O LYS A 11 -8.699 -2.772 -6.710 1.00 0.00 O ATOM 106 CB LYS A 11 -7.492 -3.068 -3.857 1.00 0.00 C ATOM 107 CG LYS A 11 -7.368 -1.841 -2.970 1.00 0.00 C ATOM 108 CD LYS A 11 -8.110 -2.025 -1.657 1.00 0.00 C ATOM 109 CE LYS A 11 -7.948 -0.814 -0.751 1.00 0.00 C ATOM 110 NZ LYS A 11 -8.322 -1.121 0.657 1.00 0.00 N ATOM 0 H LYS A 11 -8.961 -4.985 -5.633 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.626 -3.019 -3.601 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -7.161 -3.944 -3.299 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -6.820 -2.960 -4.708 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.315 -1.641 -2.769 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -7.764 -0.971 -3.494 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -9.168 -2.193 -1.856 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -7.737 -2.914 -1.148 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.914 -0.470 -0.785 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -8.568 0.002 -1.122 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.198 -0.270 1.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -9.316 -1.425 0.694 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.714 -1.883 1.020 1.00 0.00 H new ATOM 124 N PRO A 12 -9.926 -1.373 -5.440 1.00 0.00 N ATOM 125 CA PRO A 12 -10.258 -0.458 -6.537 1.00 0.00 C ATOM 126 C PRO A 12 -9.049 0.338 -7.015 1.00 0.00 C ATOM 127 O PRO A 12 -9.013 0.809 -8.152 1.00 0.00 O ATOM 128 CB PRO A 12 -11.301 0.475 -5.916 1.00 0.00 C ATOM 129 CG PRO A 12 -11.017 0.442 -4.454 1.00 0.00 C ATOM 130 CD PRO A 12 -10.517 -0.946 -4.161 1.00 0.00 C ATOM 0 HA PRO A 12 -10.613 -0.991 -7.419 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.214 1.486 -6.313 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.314 0.135 -6.130 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.272 1.190 -4.184 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.915 0.663 -3.877 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.780 -0.946 -3.358 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.326 -1.608 -3.852 1.00 0.00 H new ATOM 138 N TYR A 13 -8.060 0.484 -6.140 1.00 0.00 N ATOM 139 CA TYR A 13 -6.849 1.225 -6.473 1.00 0.00 C ATOM 140 C TYR A 13 -5.604 0.457 -6.039 1.00 0.00 C ATOM 141 O TYR A 13 -5.557 -0.103 -4.943 1.00 0.00 O ATOM 142 CB TYR A 13 -6.870 2.603 -5.808 1.00 0.00 C ATOM 143 CG TYR A 13 -7.937 3.523 -6.356 1.00 0.00 C ATOM 144 CD1 TYR A 13 -7.768 4.166 -7.576 1.00 0.00 C ATOM 145 CD2 TYR A 13 -9.114 3.749 -5.653 1.00 0.00 C ATOM 146 CE1 TYR A 13 -8.741 5.009 -8.079 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.093 4.588 -6.150 1.00 0.00 C ATOM 148 CZ TYR A 13 -9.901 5.216 -7.363 1.00 0.00 C ATOM 149 OH TYR A 13 -10.872 6.053 -7.862 1.00 0.00 O ATOM 0 H TYR A 13 -8.073 0.099 -5.195 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.817 1.352 -7.555 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.025 2.478 -4.736 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.895 3.074 -5.936 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.862 4.004 -8.141 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.266 3.261 -4.702 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -8.593 5.503 -9.028 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.003 4.751 -5.592 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.626 6.089 -7.237 1.00 0.00 H new ATOM 159 N ILE A 14 -4.597 0.437 -6.905 1.00 0.00 N ATOM 160 CA ILE A 14 -3.351 -0.260 -6.612 1.00 0.00 C ATOM 161 C ILE A 14 -2.155 0.483 -7.198 1.00 0.00 C ATOM 162 O ILE A 14 -2.047 0.648 -8.413 1.00 0.00 O ATOM 163 CB ILE A 14 -3.367 -1.698 -7.162 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.538 -2.482 -6.566 1.00 0.00 C ATOM 165 CG2 ILE A 14 -2.049 -2.395 -6.861 1.00 0.00 C ATOM 166 CD1 ILE A 14 -5.811 -2.376 -7.377 1.00 0.00 C ATOM 0 H ILE A 14 -4.620 0.896 -7.816 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.258 -0.296 -5.527 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.495 -1.656 -8.244 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -4.257 -3.532 -6.482 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.729 -2.121 -5.555 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -2.076 -3.411 -7.256 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -1.232 -1.845 -7.328 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.893 -2.429 -5.783 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -6.598 -2.956 -6.896 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -6.116 -1.332 -7.440 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -5.636 -2.764 -8.381 1.00 0.00 H new ATOM 178 N CYS A 15 -1.257 0.928 -6.325 1.00 0.00 N ATOM 179 CA CYS A 15 -0.066 1.652 -6.754 1.00 0.00 C ATOM 180 C CYS A 15 0.695 0.865 -7.817 1.00 0.00 C ATOM 181 O CYS A 15 1.158 -0.248 -7.568 1.00 0.00 O ATOM 182 CB CYS A 15 0.846 1.930 -5.558 1.00 0.00 C ATOM 183 SG CYS A 15 2.219 3.072 -5.920 1.00 0.00 S ATOM 0 H CYS A 15 -1.332 0.800 -5.316 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.384 2.600 -7.187 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.247 2.344 -4.747 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.257 0.986 -5.201 1.00 0.00 H new ATOM 188 N ALA A 16 0.822 1.453 -9.003 1.00 0.00 N ATOM 189 CA ALA A 16 1.529 0.808 -10.103 1.00 0.00 C ATOM 190 C ALA A 16 3.021 1.116 -10.051 1.00 0.00 C ATOM 191 O ALA A 16 3.668 1.271 -11.086 1.00 0.00 O ATOM 192 CB ALA A 16 0.943 1.249 -11.436 1.00 0.00 C ATOM 0 H ALA A 16 0.445 2.374 -9.226 1.00 0.00 H new ATOM 0 HA ALA A 16 1.404 -0.270 -10.002 1.00 0.00 H new ATOM 0 HB1 ALA A 16 1.480 0.760 -12.249 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.111 0.973 -11.479 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.039 2.330 -11.536 1.00 0.00 H new ATOM 198 N GLU A 17 3.561 1.202 -8.839 1.00 0.00 N ATOM 199 CA GLU A 17 4.978 1.492 -8.654 1.00 0.00 C ATOM 200 C GLU A 17 5.635 0.448 -7.755 1.00 0.00 C ATOM 201 O GLU A 17 6.719 -0.053 -8.055 1.00 0.00 O ATOM 202 CB GLU A 17 5.161 2.887 -8.051 1.00 0.00 C ATOM 203 CG GLU A 17 4.935 4.013 -9.045 1.00 0.00 C ATOM 204 CD GLU A 17 3.496 4.096 -9.516 1.00 0.00 C ATOM 205 OE1 GLU A 17 2.591 4.096 -8.656 1.00 0.00 O ATOM 206 OE2 GLU A 17 3.276 4.161 -10.744 1.00 0.00 O ATOM 0 H GLU A 17 3.039 1.075 -7.972 1.00 0.00 H new ATOM 0 HA GLU A 17 5.460 1.459 -9.631 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.470 3.006 -7.216 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.169 2.969 -7.645 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.218 4.960 -8.586 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.587 3.869 -9.906 1.00 0.00 H new ATOM 213 N CYS A 18 4.970 0.124 -6.651 1.00 0.00 N ATOM 214 CA CYS A 18 5.487 -0.859 -5.707 1.00 0.00 C ATOM 215 C CYS A 18 4.543 -2.053 -5.593 1.00 0.00 C ATOM 216 O CYS A 18 4.974 -3.204 -5.634 1.00 0.00 O ATOM 217 CB CYS A 18 5.688 -0.220 -4.331 1.00 0.00 C ATOM 218 SG CYS A 18 4.203 0.603 -3.670 1.00 0.00 S ATOM 0 H CYS A 18 4.071 0.528 -6.388 1.00 0.00 H new ATOM 0 HA CYS A 18 6.448 -1.213 -6.080 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.007 -0.989 -3.628 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.496 0.509 -4.395 1.00 0.00 H new ATOM 223 N GLY A 19 3.252 -1.768 -5.449 1.00 0.00 N ATOM 224 CA GLY A 19 2.268 -2.827 -5.331 1.00 0.00 C ATOM 225 C GLY A 19 1.194 -2.510 -4.309 1.00 0.00 C ATOM 226 O GLY A 19 0.164 -3.181 -4.250 1.00 0.00 O ATOM 0 H GLY A 19 2.871 -0.823 -5.412 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.803 -2.996 -6.302 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.768 -3.754 -5.052 1.00 0.00 H new ATOM 230 N LYS A 20 1.436 -1.485 -3.498 1.00 0.00 N ATOM 231 CA LYS A 20 0.483 -1.079 -2.472 1.00 0.00 C ATOM 232 C LYS A 20 -0.936 -1.040 -3.032 1.00 0.00 C ATOM 233 O LYS A 20 -1.133 -0.962 -4.244 1.00 0.00 O ATOM 234 CB LYS A 20 0.859 0.294 -1.912 1.00 0.00 C ATOM 235 CG LYS A 20 0.368 0.528 -0.494 1.00 0.00 C ATOM 236 CD LYS A 20 1.236 1.539 0.237 1.00 0.00 C ATOM 237 CE LYS A 20 2.541 0.916 0.709 1.00 0.00 C ATOM 238 NZ LYS A 20 2.308 -0.208 1.657 1.00 0.00 N ATOM 0 H LYS A 20 2.285 -0.920 -3.532 1.00 0.00 H new ATOM 0 HA LYS A 20 0.518 -1.814 -1.668 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.943 0.402 -1.934 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.449 1.067 -2.562 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.663 0.882 -0.519 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.368 -0.415 0.052 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.451 2.380 -0.422 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.691 1.936 1.093 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.103 0.554 -0.152 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.153 1.678 1.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 3.156 -0.349 2.243 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.497 0.016 2.269 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.108 -1.077 1.122 1.00 0.00 H new ATOM 252 N ALA A 21 -1.920 -1.093 -2.141 1.00 0.00 N ATOM 253 CA ALA A 21 -3.320 -1.060 -2.546 1.00 0.00 C ATOM 254 C ALA A 21 -4.134 -0.149 -1.633 1.00 0.00 C ATOM 255 O ALA A 21 -4.111 -0.297 -0.411 1.00 0.00 O ATOM 256 CB ALA A 21 -3.902 -2.466 -2.547 1.00 0.00 C ATOM 0 H ALA A 21 -1.774 -1.159 -1.134 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.371 -0.657 -3.557 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -4.948 -2.427 -2.851 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -3.344 -3.090 -3.245 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -3.831 -2.890 -1.545 1.00 0.00 H new ATOM 262 N PHE A 22 -4.853 0.793 -2.235 1.00 0.00 N ATOM 263 CA PHE A 22 -5.673 1.730 -1.476 1.00 0.00 C ATOM 264 C PHE A 22 -7.128 1.674 -1.934 1.00 0.00 C ATOM 265 O PHE A 22 -7.431 1.176 -3.019 1.00 0.00 O ATOM 266 CB PHE A 22 -5.133 3.153 -1.627 1.00 0.00 C ATOM 267 CG PHE A 22 -3.750 3.332 -1.068 1.00 0.00 C ATOM 268 CD1 PHE A 22 -2.635 3.080 -1.850 1.00 0.00 C ATOM 269 CD2 PHE A 22 -3.566 3.754 0.239 1.00 0.00 C ATOM 270 CE1 PHE A 22 -1.362 3.243 -1.338 1.00 0.00 C ATOM 271 CE2 PHE A 22 -2.296 3.919 0.756 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.192 3.664 -0.034 1.00 0.00 C ATOM 0 H PHE A 22 -4.884 0.928 -3.246 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.630 1.443 -0.425 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.127 3.420 -2.684 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.811 3.845 -1.127 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.762 2.752 -2.871 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -4.426 3.956 0.861 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.501 3.041 -1.957 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -2.166 4.247 1.777 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.198 3.794 0.367 1.00 0.00 H new ATOM 282 N THR A 23 -8.025 2.189 -1.100 1.00 0.00 N ATOM 283 CA THR A 23 -9.448 2.197 -1.417 1.00 0.00 C ATOM 284 C THR A 23 -9.876 3.543 -1.989 1.00 0.00 C ATOM 285 O THR A 23 -10.591 3.604 -2.989 1.00 0.00 O ATOM 286 CB THR A 23 -10.302 1.884 -0.174 1.00 0.00 C ATOM 287 OG1 THR A 23 -11.635 2.375 -0.360 1.00 0.00 O ATOM 288 CG2 THR A 23 -9.695 2.511 1.072 1.00 0.00 C ATOM 0 H THR A 23 -7.791 2.606 -0.199 1.00 0.00 H new ATOM 0 HA THR A 23 -9.610 1.420 -2.164 1.00 0.00 H new ATOM 0 HB THR A 23 -10.328 0.802 -0.041 1.00 0.00 H new ATOM 0 HG1 THR A 23 -12.172 2.171 0.434 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.316 2.276 1.937 1.00 0.00 H new ATOM 0 HG22 THR A 23 -8.692 2.114 1.227 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.642 3.592 0.946 1.00 0.00 H new ATOM 296 N ILE A 24 -9.434 4.620 -1.348 1.00 0.00 N ATOM 297 CA ILE A 24 -9.770 5.966 -1.795 1.00 0.00 C ATOM 298 C ILE A 24 -8.744 6.486 -2.796 1.00 0.00 C ATOM 299 O ILE A 24 -7.564 6.140 -2.726 1.00 0.00 O ATOM 300 CB ILE A 24 -9.859 6.947 -0.611 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.731 6.361 0.501 1.00 0.00 C ATOM 302 CG2 ILE A 24 -10.411 8.287 -1.073 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.935 7.301 1.668 1.00 0.00 C ATOM 0 H ILE A 24 -8.843 4.586 -0.518 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.745 5.903 -2.278 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.856 7.106 -0.215 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.703 6.093 0.086 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.274 5.440 0.863 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -10.468 8.969 -0.225 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.754 8.708 -1.834 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -11.407 8.145 -1.492 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -11.563 6.819 2.418 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.969 7.549 2.108 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -11.420 8.213 1.320 1.00 0.00 H new ATOM 315 N ARG A 25 -9.200 7.320 -3.724 1.00 0.00 N ATOM 316 CA ARG A 25 -8.321 7.889 -4.739 1.00 0.00 C ATOM 317 C ARG A 25 -7.231 8.742 -4.097 1.00 0.00 C ATOM 318 O ARG A 25 -6.062 8.659 -4.473 1.00 0.00 O ATOM 319 CB ARG A 25 -9.128 8.732 -5.728 1.00 0.00 C ATOM 320 CG ARG A 25 -8.305 9.257 -6.893 1.00 0.00 C ATOM 321 CD ARG A 25 -9.182 9.585 -8.092 1.00 0.00 C ATOM 322 NE ARG A 25 -10.007 10.767 -7.860 1.00 0.00 N ATOM 323 CZ ARG A 25 -9.526 12.006 -7.838 1.00 0.00 C ATOM 324 NH1 ARG A 25 -8.233 12.222 -8.033 1.00 0.00 N ATOM 325 NH2 ARG A 25 -10.340 13.031 -7.620 1.00 0.00 N ATOM 0 H ARG A 25 -10.173 7.617 -3.794 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.846 7.067 -5.276 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.951 8.132 -6.117 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.570 9.575 -5.197 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.762 10.150 -6.583 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.560 8.514 -7.178 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.553 9.748 -8.967 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.824 8.733 -8.315 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.007 10.635 -7.706 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -7.604 11.436 -8.201 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.867 13.174 -8.016 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.336 12.868 -7.469 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.970 13.981 -7.603 1.00 0.00 H new ATOM 339 N SER A 26 -7.623 9.563 -3.128 1.00 0.00 N ATOM 340 CA SER A 26 -6.680 10.435 -2.437 1.00 0.00 C ATOM 341 C SER A 26 -5.691 9.619 -1.611 1.00 0.00 C ATOM 342 O SER A 26 -4.499 9.923 -1.571 1.00 0.00 O ATOM 343 CB SER A 26 -7.428 11.417 -1.534 1.00 0.00 C ATOM 344 OG SER A 26 -8.256 10.731 -0.610 1.00 0.00 O ATOM 0 H SER A 26 -8.587 9.643 -2.804 1.00 0.00 H new ATOM 0 HA SER A 26 -6.124 10.995 -3.188 1.00 0.00 H new ATOM 0 HB2 SER A 26 -6.712 12.038 -0.995 1.00 0.00 H new ATOM 0 HB3 SER A 26 -8.035 12.087 -2.144 1.00 0.00 H new ATOM 0 HG SER A 26 -8.722 11.381 -0.043 1.00 0.00 H new ATOM 350 N ASN A 27 -6.195 8.581 -0.951 1.00 0.00 N ATOM 351 CA ASN A 27 -5.356 7.720 -0.125 1.00 0.00 C ATOM 352 C ASN A 27 -4.096 7.303 -0.877 1.00 0.00 C ATOM 353 O ASN A 27 -3.017 7.200 -0.293 1.00 0.00 O ATOM 354 CB ASN A 27 -6.138 6.479 0.312 1.00 0.00 C ATOM 355 CG ASN A 27 -6.874 6.691 1.621 1.00 0.00 C ATOM 356 OD1 ASN A 27 -7.790 7.508 1.706 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.474 5.953 2.650 1.00 0.00 N ATOM 0 H ASN A 27 -7.180 8.316 -0.972 1.00 0.00 H new ATOM 0 HA ASN A 27 -5.059 8.284 0.759 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.854 6.212 -0.465 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.452 5.638 0.416 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -6.931 6.052 3.557 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -5.710 5.288 2.534 1.00 0.00 H new ATOM 364 N LEU A 28 -4.241 7.065 -2.176 1.00 0.00 N ATOM 365 CA LEU A 28 -3.115 6.659 -3.009 1.00 0.00 C ATOM 366 C LEU A 28 -2.245 7.859 -3.370 1.00 0.00 C ATOM 367 O LEU A 28 -1.017 7.771 -3.364 1.00 0.00 O ATOM 368 CB LEU A 28 -3.618 5.978 -4.283 1.00 0.00 C ATOM 369 CG LEU A 28 -2.573 5.739 -5.374 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.547 4.714 -4.916 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.242 5.288 -6.664 1.00 0.00 C ATOM 0 H LEU A 28 -5.127 7.146 -2.675 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.510 5.952 -2.441 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.055 5.017 -4.009 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.420 6.585 -4.703 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.055 6.679 -5.566 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.812 4.557 -5.705 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.045 5.077 -4.019 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.048 3.772 -4.694 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.483 5.123 -7.429 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.786 4.360 -6.487 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.936 6.057 -7.002 1.00 0.00 H new ATOM 383 N ILE A 29 -2.889 8.978 -3.682 1.00 0.00 N ATOM 384 CA ILE A 29 -2.174 10.196 -4.042 1.00 0.00 C ATOM 385 C ILE A 29 -1.092 10.521 -3.017 1.00 0.00 C ATOM 386 O ILE A 29 0.044 10.834 -3.374 1.00 0.00 O ATOM 387 CB ILE A 29 -3.130 11.396 -4.161 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.161 11.148 -5.264 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.348 12.672 -4.438 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.576 11.188 -6.659 1.00 0.00 C ATOM 0 H ILE A 29 -3.905 9.067 -3.693 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.710 10.015 -5.012 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.658 11.515 -3.215 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.627 10.176 -5.102 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.950 11.897 -5.188 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.038 13.511 -4.519 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.649 12.855 -3.622 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.796 12.565 -5.371 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.364 11.004 -7.389 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.135 12.168 -6.840 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.807 10.421 -6.753 1.00 0.00 H new ATOM 402 N LYS A 30 -1.453 10.444 -1.741 1.00 0.00 N ATOM 403 CA LYS A 30 -0.514 10.727 -0.662 1.00 0.00 C ATOM 404 C LYS A 30 0.674 9.772 -0.710 1.00 0.00 C ATOM 405 O LYS A 30 1.825 10.189 -0.575 1.00 0.00 O ATOM 406 CB LYS A 30 -1.215 10.617 0.694 1.00 0.00 C ATOM 407 CG LYS A 30 -2.011 11.855 1.069 1.00 0.00 C ATOM 408 CD LYS A 30 -3.430 11.791 0.527 1.00 0.00 C ATOM 409 CE LYS A 30 -4.140 13.129 0.663 1.00 0.00 C ATOM 410 NZ LYS A 30 -4.552 13.398 2.069 1.00 0.00 N ATOM 0 H LYS A 30 -2.390 10.188 -1.428 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.146 11.745 -0.793 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -1.883 9.756 0.679 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -0.468 10.428 1.465 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.039 11.956 2.154 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.511 12.742 0.679 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -3.407 11.495 -0.522 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -3.991 11.024 1.062 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.481 13.926 0.319 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -5.019 13.141 0.018 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.032 14.319 2.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -5.201 12.651 2.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -3.711 13.412 2.681 1.00 0.00 H new ATOM 424 N HIS A 31 0.389 8.488 -0.904 1.00 0.00 N ATOM 425 CA HIS A 31 1.435 7.474 -0.972 1.00 0.00 C ATOM 426 C HIS A 31 2.531 7.888 -1.950 1.00 0.00 C ATOM 427 O HIS A 31 3.718 7.794 -1.641 1.00 0.00 O ATOM 428 CB HIS A 31 0.843 6.128 -1.392 1.00 0.00 C ATOM 429 CG HIS A 31 1.875 5.074 -1.650 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.520 4.389 -0.641 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.373 4.587 -2.811 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.370 3.528 -1.171 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.300 3.628 -2.486 1.00 0.00 N ATOM 0 H HIS A 31 -0.558 8.125 -1.017 1.00 0.00 H new ATOM 0 HA HIS A 31 1.876 7.375 0.020 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.166 5.779 -0.612 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.246 6.268 -2.293 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.365 4.526 0.358 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.093 4.896 -3.807 1.00 0.00 H new ATOM 0 HE1 HIS A 31 4.013 2.856 -0.622 1.00 0.00 H new ATOM 441 N GLN A 32 2.123 8.347 -3.129 1.00 0.00 N ATOM 442 CA GLN A 32 3.071 8.774 -4.151 1.00 0.00 C ATOM 443 C GLN A 32 4.202 9.591 -3.537 1.00 0.00 C ATOM 444 O GLN A 32 5.296 9.675 -4.096 1.00 0.00 O ATOM 445 CB GLN A 32 2.358 9.596 -5.226 1.00 0.00 C ATOM 446 CG GLN A 32 1.418 8.776 -6.096 1.00 0.00 C ATOM 447 CD GLN A 32 0.806 9.588 -7.220 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.708 10.812 -7.135 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.389 8.909 -8.282 1.00 0.00 N ATOM 0 H GLN A 32 1.143 8.433 -3.400 1.00 0.00 H new ATOM 0 HA GLN A 32 3.499 7.882 -4.609 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.792 10.394 -4.745 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.104 10.073 -5.861 1.00 0.00 H new ATOM 0 HG2 GLN A 32 1.963 7.932 -6.518 1.00 0.00 H new ATOM 0 HG3 GLN A 32 0.622 8.364 -5.476 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.490 7.894 -8.310 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.032 9.402 -9.069 1.00 0.00 H new ATOM 458 N LYS A 33 3.933 10.192 -2.383 1.00 0.00 N ATOM 459 CA LYS A 33 4.928 11.003 -1.691 1.00 0.00 C ATOM 460 C LYS A 33 6.226 10.224 -1.500 1.00 0.00 C ATOM 461 O LYS A 33 7.300 10.688 -1.883 1.00 0.00 O ATOM 462 CB LYS A 33 4.389 11.458 -0.333 1.00 0.00 C ATOM 463 CG LYS A 33 3.345 12.557 -0.430 1.00 0.00 C ATOM 464 CD LYS A 33 3.979 13.904 -0.730 1.00 0.00 C ATOM 465 CE LYS A 33 3.003 15.046 -0.488 1.00 0.00 C ATOM 466 NZ LYS A 33 3.455 16.309 -1.135 1.00 0.00 N ATOM 0 H LYS A 33 3.033 10.133 -1.907 1.00 0.00 H new ATOM 0 HA LYS A 33 5.137 11.880 -2.304 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.955 10.601 0.182 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.220 11.810 0.279 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.627 12.310 -1.212 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.789 12.616 0.506 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.861 14.039 -0.105 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.316 13.926 -1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.021 14.772 -0.873 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.891 15.207 0.584 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 2.763 17.062 -0.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.381 16.585 -0.749 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 3.537 16.163 -2.161 1.00 0.00 H new ATOM 480 N ILE A 34 6.119 9.040 -0.907 1.00 0.00 N ATOM 481 CA ILE A 34 7.284 8.198 -0.668 1.00 0.00 C ATOM 482 C ILE A 34 7.964 7.816 -1.979 1.00 0.00 C ATOM 483 O ILE A 34 9.122 7.398 -1.991 1.00 0.00 O ATOM 484 CB ILE A 34 6.904 6.914 0.093 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.028 6.016 -0.783 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.187 7.259 1.390 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.180 4.542 -0.480 1.00 0.00 C ATOM 0 H ILE A 34 5.237 8.642 -0.583 1.00 0.00 H new ATOM 0 HA ILE A 34 7.975 8.781 -0.059 1.00 0.00 H new ATOM 0 HB ILE A 34 7.817 6.372 0.338 1.00 0.00 H new ATOM 0 HG12 ILE A 34 4.984 6.300 -0.651 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.275 6.191 -1.830 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.925 6.341 1.916 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.842 7.863 2.018 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.280 7.820 1.166 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.530 3.966 -1.139 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.216 4.243 -0.640 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.904 4.353 0.558 1.00 0.00 H new ATOM 499 N HIS A 35 7.237 7.964 -3.082 1.00 0.00 N ATOM 500 CA HIS A 35 7.771 7.637 -4.399 1.00 0.00 C ATOM 501 C HIS A 35 8.407 8.863 -5.047 1.00 0.00 C ATOM 502 O HIS A 35 9.380 8.750 -5.793 1.00 0.00 O ATOM 503 CB HIS A 35 6.664 7.086 -5.299 1.00 0.00 C ATOM 504 CG HIS A 35 6.353 5.643 -5.050 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.299 4.643 -5.136 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.192 5.032 -4.715 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.733 3.480 -4.866 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.455 3.689 -4.607 1.00 0.00 N ATOM 0 H HIS A 35 6.277 8.308 -3.090 1.00 0.00 H new ATOM 0 HA HIS A 35 8.540 6.875 -4.273 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.759 7.675 -5.150 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.958 7.211 -6.341 1.00 0.00 H new ATOM 0 HD1 HIS A 35 8.282 4.780 -5.371 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.237 5.512 -4.561 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.231 2.522 -4.858 1.00 0.00 H new ATOM 516 N THR A 36 7.850 10.035 -4.758 1.00 0.00 N ATOM 517 CA THR A 36 8.361 11.282 -5.314 1.00 0.00 C ATOM 518 C THR A 36 9.588 11.763 -4.548 1.00 0.00 C ATOM 519 O THR A 36 10.480 12.393 -5.116 1.00 0.00 O ATOM 520 CB THR A 36 7.289 12.388 -5.291 1.00 0.00 C ATOM 521 OG1 THR A 36 6.816 12.585 -3.953 1.00 0.00 O ATOM 522 CG2 THR A 36 6.122 12.030 -6.199 1.00 0.00 C ATOM 0 H THR A 36 7.045 10.147 -4.142 1.00 0.00 H new ATOM 0 HA THR A 36 8.639 11.077 -6.348 1.00 0.00 H new ATOM 0 HB THR A 36 7.743 13.310 -5.655 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.137 11.856 -3.382 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.378 12.826 -6.166 1.00 0.00 H new ATOM 0 HG22 THR A 36 6.480 11.910 -7.221 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.671 11.097 -5.861 1.00 0.00 H new ATOM 530 N LYS A 37 9.628 11.462 -3.254 1.00 0.00 N ATOM 531 CA LYS A 37 10.747 11.862 -2.409 1.00 0.00 C ATOM 532 C LYS A 37 11.377 10.650 -1.731 1.00 0.00 C ATOM 533 O LYS A 37 10.684 9.696 -1.377 1.00 0.00 O ATOM 534 CB LYS A 37 10.281 12.866 -1.352 1.00 0.00 C ATOM 535 CG LYS A 37 9.303 12.283 -0.348 1.00 0.00 C ATOM 536 CD LYS A 37 9.293 13.077 0.947 1.00 0.00 C ATOM 537 CE LYS A 37 8.408 14.310 0.839 1.00 0.00 C ATOM 538 NZ LYS A 37 9.163 15.492 0.340 1.00 0.00 N ATOM 0 H LYS A 37 8.898 10.942 -2.768 1.00 0.00 H new ATOM 0 HA LYS A 37 11.498 12.333 -3.043 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.151 13.249 -0.819 1.00 0.00 H new ATOM 0 HB3 LYS A 37 9.814 13.715 -1.851 1.00 0.00 H new ATOM 0 HG2 LYS A 37 8.301 12.274 -0.778 1.00 0.00 H new ATOM 0 HG3 LYS A 37 9.570 11.247 -0.139 1.00 0.00 H new ATOM 0 HD2 LYS A 37 8.939 12.444 1.760 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.310 13.379 1.198 1.00 0.00 H new ATOM 0 HE2 LYS A 37 7.575 14.101 0.168 1.00 0.00 H new ATOM 0 HE3 LYS A 37 7.981 14.537 1.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 9.101 16.263 1.036 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 10.160 15.233 0.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 8.756 15.808 -0.564 1.00 0.00 H new ATOM 552 N GLN A 38 12.693 10.695 -1.552 1.00 0.00 N ATOM 553 CA GLN A 38 13.415 9.600 -0.915 1.00 0.00 C ATOM 554 C GLN A 38 13.438 9.772 0.600 1.00 0.00 C ATOM 555 O GLN A 38 13.230 8.816 1.348 1.00 0.00 O ATOM 556 CB GLN A 38 14.844 9.522 -1.454 1.00 0.00 C ATOM 557 CG GLN A 38 15.608 10.831 -1.344 1.00 0.00 C ATOM 558 CD GLN A 38 17.047 10.708 -1.805 1.00 0.00 C ATOM 559 OE1 GLN A 38 17.516 9.616 -2.128 1.00 0.00 O ATOM 560 NE2 GLN A 38 17.757 11.830 -1.838 1.00 0.00 N ATOM 0 H GLN A 38 13.281 11.478 -1.839 1.00 0.00 H new ATOM 0 HA GLN A 38 12.895 8.671 -1.148 1.00 0.00 H new ATOM 0 HB2 GLN A 38 15.386 8.748 -0.911 1.00 0.00 H new ATOM 0 HB3 GLN A 38 14.813 9.216 -2.500 1.00 0.00 H new ATOM 0 HG2 GLN A 38 15.104 11.593 -1.939 1.00 0.00 H new ATOM 0 HG3 GLN A 38 15.590 11.172 -0.309 1.00 0.00 H new ATOM 0 HE21 GLN A 38 17.328 12.713 -1.562 1.00 0.00 H new ATOM 0 HE22 GLN A 38 18.731 11.808 -2.140 1.00 0.00 H new ATOM 569 N LYS A 39 13.694 10.996 1.048 1.00 0.00 N ATOM 570 CA LYS A 39 13.745 11.295 2.474 1.00 0.00 C ATOM 571 C LYS A 39 13.912 12.793 2.710 1.00 0.00 C ATOM 572 O LYS A 39 14.648 13.479 2.001 1.00 0.00 O ATOM 573 CB LYS A 39 14.894 10.532 3.135 1.00 0.00 C ATOM 574 CG LYS A 39 14.631 10.175 4.588 1.00 0.00 C ATOM 575 CD LYS A 39 15.534 9.047 5.057 1.00 0.00 C ATOM 576 CE LYS A 39 15.308 8.726 6.527 1.00 0.00 C ATOM 577 NZ LYS A 39 13.975 8.105 6.760 1.00 0.00 N ATOM 0 H LYS A 39 13.870 11.798 0.443 1.00 0.00 H new ATOM 0 HA LYS A 39 12.803 10.978 2.921 1.00 0.00 H new ATOM 0 HB2 LYS A 39 15.082 9.617 2.573 1.00 0.00 H new ATOM 0 HB3 LYS A 39 15.800 11.134 3.076 1.00 0.00 H new ATOM 0 HG2 LYS A 39 14.789 11.053 5.214 1.00 0.00 H new ATOM 0 HG3 LYS A 39 13.588 9.882 4.709 1.00 0.00 H new ATOM 0 HD2 LYS A 39 15.348 8.157 4.456 1.00 0.00 H new ATOM 0 HD3 LYS A 39 16.576 9.325 4.900 1.00 0.00 H new ATOM 0 HE2 LYS A 39 16.089 8.051 6.876 1.00 0.00 H new ATOM 0 HE3 LYS A 39 15.391 9.640 7.115 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 13.899 7.809 7.754 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 13.228 8.796 6.547 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 13.866 7.276 6.142 1.00 0.00 H new ATOM 591 N PRO A 40 13.215 13.313 3.731 1.00 0.00 N ATOM 592 CA PRO A 40 13.272 14.734 4.086 1.00 0.00 C ATOM 593 C PRO A 40 14.621 15.131 4.676 1.00 0.00 C ATOM 594 O PRO A 40 14.773 15.225 5.894 1.00 0.00 O ATOM 595 CB PRO A 40 12.165 14.883 5.133 1.00 0.00 C ATOM 596 CG PRO A 40 12.021 13.525 5.728 1.00 0.00 C ATOM 597 CD PRO A 40 12.318 12.554 4.619 1.00 0.00 C ATOM 0 HA PRO A 40 13.143 15.377 3.215 1.00 0.00 H new ATOM 0 HB2 PRO A 40 12.433 15.620 5.890 1.00 0.00 H new ATOM 0 HB3 PRO A 40 11.232 15.217 4.678 1.00 0.00 H new ATOM 0 HG2 PRO A 40 12.710 13.389 6.561 1.00 0.00 H new ATOM 0 HG3 PRO A 40 11.015 13.375 6.119 1.00 0.00 H new ATOM 0 HD2 PRO A 40 12.796 11.649 4.995 1.00 0.00 H new ATOM 0 HD3 PRO A 40 11.410 12.244 4.103 1.00 0.00 H new ATOM 605 N SER A 41 15.597 15.364 3.805 1.00 0.00 N ATOM 606 CA SER A 41 16.935 15.748 4.241 1.00 0.00 C ATOM 607 C SER A 41 17.427 14.831 5.356 1.00 0.00 C ATOM 608 O SER A 41 18.001 15.288 6.344 1.00 0.00 O ATOM 609 CB SER A 41 16.941 17.201 4.719 1.00 0.00 C ATOM 610 OG SER A 41 16.909 18.099 3.623 1.00 0.00 O ATOM 0 H SER A 41 15.487 15.294 2.793 1.00 0.00 H new ATOM 0 HA SER A 41 17.610 15.650 3.391 1.00 0.00 H new ATOM 0 HB2 SER A 41 16.080 17.378 5.364 1.00 0.00 H new ATOM 0 HB3 SER A 41 17.832 17.386 5.319 1.00 0.00 H new ATOM 0 HG SER A 41 16.912 19.021 3.955 1.00 0.00 H new ATOM 616 N GLY A 42 17.196 13.532 5.191 1.00 0.00 N ATOM 617 CA GLY A 42 17.621 12.570 6.191 1.00 0.00 C ATOM 618 C GLY A 42 19.103 12.264 6.108 1.00 0.00 C ATOM 619 O GLY A 42 19.746 12.476 5.080 1.00 0.00 O ATOM 0 H GLY A 42 16.722 13.129 4.383 1.00 0.00 H new ATOM 0 HA2 GLY A 42 17.388 12.955 7.184 1.00 0.00 H new ATOM 0 HA3 GLY A 42 17.055 11.647 6.066 1.00 0.00 H new ATOM 623 N PRO A 43 19.669 11.753 7.212 1.00 0.00 N ATOM 624 CA PRO A 43 21.092 11.408 7.285 1.00 0.00 C ATOM 625 C PRO A 43 21.439 10.195 6.429 1.00 0.00 C ATOM 626 O PRO A 43 22.395 10.224 5.654 1.00 0.00 O ATOM 627 CB PRO A 43 21.305 11.093 8.768 1.00 0.00 C ATOM 628 CG PRO A 43 19.963 10.675 9.263 1.00 0.00 C ATOM 629 CD PRO A 43 18.963 11.474 8.474 1.00 0.00 C ATOM 0 HA PRO A 43 21.726 12.212 6.910 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.041 10.300 8.903 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.673 11.965 9.309 1.00 0.00 H new ATOM 0 HG2 PRO A 43 19.809 9.606 9.118 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.863 10.870 10.331 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.044 10.913 8.305 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.685 12.393 8.991 1.00 0.00 H new ATOM 637 N SER A 44 20.656 9.131 6.573 1.00 0.00 N ATOM 638 CA SER A 44 20.882 7.906 5.814 1.00 0.00 C ATOM 639 C SER A 44 22.375 7.652 5.628 1.00 0.00 C ATOM 640 O SER A 44 22.823 7.291 4.539 1.00 0.00 O ATOM 641 CB SER A 44 20.194 7.991 4.451 1.00 0.00 C ATOM 642 OG SER A 44 19.993 6.701 3.899 1.00 0.00 O ATOM 0 H SER A 44 19.859 9.092 7.208 1.00 0.00 H new ATOM 0 HA SER A 44 20.456 7.075 6.376 1.00 0.00 H new ATOM 0 HB2 SER A 44 19.235 8.499 4.555 1.00 0.00 H new ATOM 0 HB3 SER A 44 20.800 8.590 3.771 1.00 0.00 H new ATOM 0 HG SER A 44 20.857 6.249 3.801 1.00 0.00 H new ATOM 648 N SER A 45 23.140 7.842 6.698 1.00 0.00 N ATOM 649 CA SER A 45 24.583 7.637 6.653 1.00 0.00 C ATOM 650 C SER A 45 24.938 6.198 7.015 1.00 0.00 C ATOM 651 O SER A 45 25.586 5.493 6.242 1.00 0.00 O ATOM 652 CB SER A 45 25.287 8.604 7.606 1.00 0.00 C ATOM 653 OG SER A 45 26.674 8.676 7.327 1.00 0.00 O ATOM 0 H SER A 45 22.784 8.138 7.607 1.00 0.00 H new ATOM 0 HA SER A 45 24.922 7.831 5.635 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.843 9.595 7.516 1.00 0.00 H new ATOM 0 HB3 SER A 45 25.136 8.279 8.635 1.00 0.00 H new ATOM 0 HG SER A 45 27.101 9.302 7.949 1.00 0.00 H new ATOM 659 N GLY A 46 24.510 5.769 8.199 1.00 0.00 N ATOM 660 CA GLY A 46 24.792 4.417 8.645 1.00 0.00 C ATOM 661 C GLY A 46 24.941 4.323 10.150 1.00 0.00 C ATOM 662 O GLY A 46 24.039 3.811 10.810 1.00 0.00 O ATOM 0 H GLY A 46 23.973 6.334 8.857 1.00 0.00 H new ATOM 0 HA2 GLY A 46 23.989 3.756 8.320 1.00 0.00 H new ATOM 0 HA3 GLY A 46 25.707 4.064 8.170 1.00 0.00 H new TER 666 GLY A 46 HETATM 667 ZN ZN A 201 3.749 2.663 -4.297 1.00 0.00 ZN