USER MOD reduce.3.24.130724 H: found=0, std=0, add=365, rem=0, adj=11 USER MOD reduce.3.24.130724 removed 364 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 5 GLN : amide:sc= 0.584 K(o=1.2,f=-1) USER MOD Set 1.2: A 19 TYR OH : rot 149:sc= 0.642 USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.00504 USER MOD Single : A 12 SER OG : rot 180:sc= -0.786! USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -3.12! C(o=-3.1!,f=-6.4!) USER MOD Single : A 18 ASN : amide:sc= -0.347 K(o=-0.35,f=-4.1!) USER MOD Single : A 21 ASN : amide:sc= -0.0799 K(o=-0.08,f=-1.7!) USER MOD Single : B 1 PHE N :NH3+ -165:sc= 1.52 (180deg=1.13) USER MOD Single : B 3 ASN : amide:sc= -0.847 K(o=-0.85,f=-0.14) USER MOD Single : B 4 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.552 X(o=-0.55,f=-0.24) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot -44:sc= 0.228 USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -6.818 7.741 -6.154 1.00 0.00 N ATOM 2 CA GLY A 1 -7.738 7.974 -4.954 1.00 0.00 C ATOM 3 C GLY A 1 -8.764 6.949 -4.609 1.00 0.00 C ATOM 4 O GLY A 1 -9.007 6.022 -5.356 1.00 0.00 O ATOM 0 H1 GLY A 1 -6.167 8.546 -6.254 1.00 0.00 H new ATOM 0 H2 GLY A 1 -6.271 6.869 -6.008 1.00 0.00 H new ATOM 0 H3 GLY A 1 -7.390 7.650 -7.018 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -7.104 8.111 -4.078 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -8.260 8.916 -5.120 1.00 0.00 H new ATOM 10 N GLY A 2 -9.395 7.087 -3.474 1.00 0.00 N ATOM 11 CA GLY A 2 -10.434 6.096 -3.073 1.00 0.00 C ATOM 12 C GLY A 2 -9.871 4.680 -3.210 1.00 0.00 C ATOM 13 O GLY A 2 -10.195 3.961 -4.134 1.00 0.00 O ATOM 0 H GLY A 2 -9.236 7.843 -2.808 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -10.746 6.277 -2.044 1.00 0.00 H new ATOM 0 HA3 GLY A 2 -11.319 6.209 -3.699 1.00 0.00 H new ATOM 17 N GLY A 3 -9.030 4.276 -2.299 1.00 0.00 N ATOM 18 CA GLY A 3 -8.448 2.906 -2.383 1.00 0.00 C ATOM 19 C GLY A 3 -7.062 2.981 -3.025 1.00 0.00 C ATOM 20 O GLY A 3 -6.897 2.731 -4.202 1.00 0.00 O ATOM 0 H GLY A 3 -8.721 4.833 -1.502 1.00 0.00 H new ATOM 0 HA2 GLY A 3 -8.376 2.468 -1.388 1.00 0.00 H new ATOM 0 HA3 GLY A 3 -9.098 2.258 -2.971 1.00 0.00 H new ATOM 24 N GLU A 4 -6.063 3.327 -2.258 1.00 0.00 N ATOM 25 CA GLU A 4 -4.686 3.422 -2.821 1.00 0.00 C ATOM 26 C GLU A 4 -3.670 3.441 -1.677 1.00 0.00 C ATOM 27 O GLU A 4 -2.610 4.026 -1.784 1.00 0.00 O ATOM 28 CB GLU A 4 -4.558 4.709 -3.639 1.00 0.00 C ATOM 29 CG GLU A 4 -4.515 5.914 -2.695 1.00 0.00 C ATOM 30 CD GLU A 4 -5.793 5.952 -1.855 1.00 0.00 C ATOM 31 OE1 GLU A 4 -6.857 5.764 -2.422 1.00 0.00 O ATOM 32 OE2 GLU A 4 -5.688 6.168 -0.658 1.00 0.00 O ATOM 0 H GLU A 4 -6.142 3.548 -1.265 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.494 2.563 -3.464 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.654 4.678 -4.247 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.400 4.801 -4.325 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -3.642 5.849 -2.045 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.417 6.835 -3.269 1.00 0.00 H new ATOM 39 N GLN A 5 -3.988 2.810 -0.580 1.00 0.00 N ATOM 40 CA GLN A 5 -3.043 2.796 0.572 1.00 0.00 C ATOM 41 C GLN A 5 -1.631 2.471 0.078 1.00 0.00 C ATOM 42 O GLN A 5 -1.440 1.967 -1.011 1.00 0.00 O ATOM 43 CB GLN A 5 -3.486 1.736 1.584 1.00 0.00 C ATOM 44 CG GLN A 5 -2.961 2.100 2.974 1.00 0.00 C ATOM 45 CD GLN A 5 -3.356 1.007 3.971 1.00 0.00 C ATOM 46 OE1 GLN A 5 -3.218 -0.167 3.688 1.00 0.00 O ATOM 47 NE2 GLN A 5 -3.844 1.345 5.132 1.00 0.00 N ATOM 0 H GLN A 5 -4.861 2.304 -0.432 1.00 0.00 H new ATOM 0 HA GLN A 5 -3.042 3.776 1.048 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.574 1.668 1.602 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.110 0.757 1.288 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -1.877 2.209 2.948 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.370 3.060 3.289 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -3.960 2.330 5.369 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.110 0.624 5.803 1.00 0.00 H new ATOM 56 N CYS A 6 -0.643 2.749 0.881 1.00 0.00 N ATOM 57 CA CYS A 6 0.761 2.455 0.481 1.00 0.00 C ATOM 58 C CYS A 6 1.083 3.137 -0.850 1.00 0.00 C ATOM 59 O CYS A 6 2.010 2.763 -1.539 1.00 0.00 O ATOM 60 CB CYS A 6 0.935 0.945 0.340 1.00 0.00 C ATOM 61 SG CYS A 6 0.601 0.156 1.933 1.00 0.00 S ATOM 0 H CYS A 6 -0.749 3.170 1.804 1.00 0.00 H new ATOM 0 HA CYS A 6 1.441 2.835 1.244 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.256 0.558 -0.420 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.948 0.713 0.011 1.00 0.00 H new ATOM 66 N CYS A 7 0.333 4.140 -1.212 1.00 0.00 N ATOM 67 CA CYS A 7 0.610 4.849 -2.494 1.00 0.00 C ATOM 68 C CYS A 7 1.040 6.285 -2.186 1.00 0.00 C ATOM 69 O CYS A 7 1.584 6.975 -3.025 1.00 0.00 O ATOM 70 CB CYS A 7 -0.652 4.861 -3.361 1.00 0.00 C ATOM 71 SG CYS A 7 -0.287 5.643 -4.953 1.00 0.00 S ATOM 0 H CYS A 7 -0.458 4.499 -0.678 1.00 0.00 H new ATOM 0 HA CYS A 7 1.405 4.335 -3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -1.008 3.843 -3.518 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -1.450 5.403 -2.853 1.00 0.00 H new ATOM 76 N THR A 8 0.804 6.736 -0.984 1.00 0.00 N ATOM 77 CA THR A 8 1.200 8.124 -0.613 1.00 0.00 C ATOM 78 C THR A 8 2.366 8.065 0.375 1.00 0.00 C ATOM 79 O THR A 8 3.234 8.916 0.379 1.00 0.00 O ATOM 80 CB THR A 8 0.013 8.837 0.040 1.00 0.00 C ATOM 81 OG1 THR A 8 0.366 10.186 0.314 1.00 0.00 O ATOM 82 CG2 THR A 8 -0.357 8.128 1.345 1.00 0.00 C ATOM 0 H THR A 8 0.353 6.202 -0.241 1.00 0.00 H new ATOM 0 HA THR A 8 1.502 8.671 -1.506 1.00 0.00 H new ATOM 0 HB THR A 8 -0.842 8.815 -0.636 1.00 0.00 H new ATOM 0 HG1 THR A 8 -0.393 10.645 0.731 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.202 8.637 1.809 1.00 0.00 H new ATOM 0 HG22 THR A 8 -0.628 7.094 1.133 1.00 0.00 H new ATOM 0 HG23 THR A 8 0.495 8.148 2.024 1.00 0.00 H new ATOM 90 N SER A 9 2.395 7.064 1.212 1.00 0.00 N ATOM 91 CA SER A 9 3.505 6.945 2.198 1.00 0.00 C ATOM 92 C SER A 9 4.410 5.776 1.796 1.00 0.00 C ATOM 93 O SER A 9 4.622 5.521 0.627 1.00 0.00 O ATOM 94 CB SER A 9 2.926 6.696 3.592 1.00 0.00 C ATOM 95 OG SER A 9 3.827 7.199 4.571 1.00 0.00 O ATOM 0 H SER A 9 1.696 6.322 1.255 1.00 0.00 H new ATOM 0 HA SER A 9 4.086 7.867 2.212 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.956 7.184 3.688 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.762 5.629 3.745 1.00 0.00 H new ATOM 0 HG SER A 9 3.459 7.043 5.466 1.00 0.00 H new ATOM 101 N ILE A 10 4.950 5.064 2.749 1.00 0.00 N ATOM 102 CA ILE A 10 5.838 3.920 2.403 1.00 0.00 C ATOM 103 C ILE A 10 5.460 2.696 3.241 1.00 0.00 C ATOM 104 O ILE A 10 5.461 2.738 4.457 1.00 0.00 O ATOM 105 CB ILE A 10 7.293 4.305 2.681 1.00 0.00 C ATOM 106 CG1 ILE A 10 7.623 5.606 1.944 1.00 0.00 C ATOM 107 CG2 ILE A 10 8.218 3.193 2.188 1.00 0.00 C ATOM 108 CD1 ILE A 10 8.996 6.114 2.387 1.00 0.00 C ATOM 0 H ILE A 10 4.815 5.225 3.747 1.00 0.00 H new ATOM 0 HA ILE A 10 5.720 3.678 1.347 1.00 0.00 H new ATOM 0 HB ILE A 10 7.434 4.446 3.753 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.617 5.437 0.867 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.861 6.357 2.153 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.254 3.467 2.386 1.00 0.00 H new ATOM 0 HG22 ILE A 10 7.982 2.265 2.710 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.078 3.052 1.116 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.228 7.040 1.861 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.986 6.299 3.461 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.753 5.365 2.155 1.00 0.00 H new ATOM 120 N CYS A 11 5.137 1.607 2.598 1.00 0.00 N ATOM 121 CA CYS A 11 4.759 0.373 3.347 1.00 0.00 C ATOM 122 C CYS A 11 5.883 -0.657 3.225 1.00 0.00 C ATOM 123 O CYS A 11 6.967 -0.357 2.766 1.00 0.00 O ATOM 124 CB CYS A 11 3.480 -0.218 2.749 1.00 0.00 C ATOM 125 SG CYS A 11 2.068 0.843 3.142 1.00 0.00 S ATOM 0 H CYS A 11 5.118 1.518 1.582 1.00 0.00 H new ATOM 0 HA CYS A 11 4.595 0.624 4.395 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.584 -0.314 1.668 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.313 -1.220 3.143 1.00 0.00 H new ATOM 130 N SER A 12 5.625 -1.873 3.619 1.00 0.00 N ATOM 131 CA SER A 12 6.667 -2.930 3.512 1.00 0.00 C ATOM 132 C SER A 12 5.990 -4.284 3.347 1.00 0.00 C ATOM 133 O SER A 12 4.780 -4.398 3.389 1.00 0.00 O ATOM 134 CB SER A 12 7.526 -2.959 4.772 1.00 0.00 C ATOM 135 OG SER A 12 8.283 -4.161 4.794 1.00 0.00 O ATOM 0 H SER A 12 4.735 -2.180 4.011 1.00 0.00 H new ATOM 0 HA SER A 12 7.301 -2.714 2.652 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.191 -2.096 4.793 1.00 0.00 H new ATOM 0 HB3 SER A 12 6.895 -2.896 5.658 1.00 0.00 H new ATOM 0 HG SER A 12 8.838 -4.183 5.601 1.00 0.00 H new ATOM 141 N LEU A 13 6.768 -5.309 3.171 1.00 0.00 N ATOM 142 CA LEU A 13 6.180 -6.667 3.001 1.00 0.00 C ATOM 143 C LEU A 13 5.240 -6.957 4.166 1.00 0.00 C ATOM 144 O LEU A 13 4.327 -7.752 4.064 1.00 0.00 O ATOM 145 CB LEU A 13 7.299 -7.712 2.964 1.00 0.00 C ATOM 146 CG LEU A 13 8.407 -7.237 2.023 1.00 0.00 C ATOM 147 CD1 LEU A 13 9.597 -6.738 2.847 1.00 0.00 C ATOM 148 CD2 LEU A 13 8.855 -8.398 1.134 1.00 0.00 C ATOM 0 H LEU A 13 7.787 -5.269 3.137 1.00 0.00 H new ATOM 0 HA LEU A 13 5.622 -6.710 2.065 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.699 -7.868 3.966 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.905 -8.670 2.626 1.00 0.00 H new ATOM 0 HG LEU A 13 8.030 -6.426 1.399 1.00 0.00 H new ATOM 0 HD11 LEU A 13 10.387 -6.399 2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.279 -5.910 3.481 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.973 -7.549 3.471 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.645 -8.059 0.463 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.231 -9.209 1.757 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.009 -8.754 0.547 1.00 0.00 H new ATOM 160 N TYR A 14 5.454 -6.305 5.266 1.00 0.00 N ATOM 161 CA TYR A 14 4.579 -6.515 6.446 1.00 0.00 C ATOM 162 C TYR A 14 3.163 -6.073 6.106 1.00 0.00 C ATOM 163 O TYR A 14 2.238 -6.861 6.074 1.00 0.00 O ATOM 164 CB TYR A 14 5.101 -5.674 7.601 1.00 0.00 C ATOM 165 CG TYR A 14 6.203 -6.424 8.309 1.00 0.00 C ATOM 166 CD1 TYR A 14 7.068 -7.249 7.578 1.00 0.00 C ATOM 167 CD2 TYR A 14 6.361 -6.296 9.695 1.00 0.00 C ATOM 168 CE1 TYR A 14 8.093 -7.946 8.233 1.00 0.00 C ATOM 169 CE2 TYR A 14 7.385 -6.992 10.350 1.00 0.00 C ATOM 170 CZ TYR A 14 8.250 -7.817 9.620 1.00 0.00 C ATOM 171 OH TYR A 14 9.259 -8.502 10.266 1.00 0.00 O ATOM 0 H TYR A 14 6.205 -5.628 5.401 1.00 0.00 H new ATOM 0 HA TYR A 14 4.576 -7.569 6.724 1.00 0.00 H new ATOM 0 HB2 TYR A 14 5.475 -4.720 7.230 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.293 -5.451 8.297 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.945 -7.348 6.510 1.00 0.00 H new ATOM 0 HD2 TYR A 14 5.693 -5.661 10.258 1.00 0.00 H new ATOM 0 HE1 TYR A 14 8.761 -8.581 7.670 1.00 0.00 H new ATOM 0 HE2 TYR A 14 7.508 -6.892 11.418 1.00 0.00 H new ATOM 0 HH TYR A 14 9.229 -8.301 11.225 1.00 0.00 H new ATOM 181 N GLN A 15 2.992 -4.813 5.850 1.00 0.00 N ATOM 182 CA GLN A 15 1.638 -4.303 5.505 1.00 0.00 C ATOM 183 C GLN A 15 1.076 -5.156 4.375 1.00 0.00 C ATOM 184 O GLN A 15 -0.117 -5.352 4.259 1.00 0.00 O ATOM 185 CB GLN A 15 1.730 -2.841 5.059 1.00 0.00 C ATOM 186 CG GLN A 15 1.509 -1.924 6.265 1.00 0.00 C ATOM 187 CD GLN A 15 0.496 -0.836 5.903 1.00 0.00 C ATOM 188 OE1 GLN A 15 0.288 -0.546 4.742 1.00 0.00 O ATOM 189 NE2 GLN A 15 -0.148 -0.216 6.855 1.00 0.00 N ATOM 0 H GLN A 15 3.731 -4.110 5.864 1.00 0.00 H new ATOM 0 HA GLN A 15 0.984 -4.359 6.376 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.706 -2.646 4.615 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.984 -2.636 4.291 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.147 -2.504 7.114 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.453 -1.470 6.568 1.00 0.00 H new ATOM 0 HE21 GLN A 15 0.026 -0.459 7.830 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.825 0.511 6.623 1.00 0.00 H new ATOM 198 N LEU A 16 1.937 -5.686 3.557 1.00 0.00 N ATOM 199 CA LEU A 16 1.471 -6.552 2.444 1.00 0.00 C ATOM 200 C LEU A 16 1.118 -7.922 3.018 1.00 0.00 C ATOM 201 O LEU A 16 0.198 -8.579 2.574 1.00 0.00 O ATOM 202 CB LEU A 16 2.583 -6.698 1.403 1.00 0.00 C ATOM 203 CG LEU A 16 2.876 -5.333 0.778 1.00 0.00 C ATOM 204 CD1 LEU A 16 4.161 -5.417 -0.049 1.00 0.00 C ATOM 205 CD2 LEU A 16 1.709 -4.928 -0.126 1.00 0.00 C ATOM 0 H LEU A 16 2.947 -5.556 3.612 1.00 0.00 H new ATOM 0 HA LEU A 16 0.598 -6.110 1.964 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.483 -7.097 1.870 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.283 -7.407 0.631 1.00 0.00 H new ATOM 0 HG LEU A 16 3.001 -4.589 1.565 1.00 0.00 H new ATOM 0 HD11 LEU A 16 4.371 -4.445 -0.495 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.990 -5.707 0.596 1.00 0.00 H new ATOM 0 HD13 LEU A 16 4.038 -6.159 -0.838 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.915 -3.955 -0.573 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.585 -5.670 -0.914 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.795 -4.869 0.464 1.00 0.00 H new ATOM 217 N GLU A 17 1.837 -8.352 4.020 1.00 0.00 N ATOM 218 CA GLU A 17 1.530 -9.673 4.634 1.00 0.00 C ATOM 219 C GLU A 17 0.311 -9.530 5.542 1.00 0.00 C ATOM 220 O GLU A 17 -0.188 -10.496 6.084 1.00 0.00 O ATOM 221 CB GLU A 17 2.727 -10.156 5.456 1.00 0.00 C ATOM 222 CG GLU A 17 3.821 -10.660 4.514 1.00 0.00 C ATOM 223 CD GLU A 17 4.636 -11.752 5.211 1.00 0.00 C ATOM 224 OE1 GLU A 17 4.165 -12.268 6.212 1.00 0.00 O ATOM 225 OE2 GLU A 17 5.716 -12.053 4.732 1.00 0.00 O ATOM 0 H GLU A 17 2.619 -7.848 4.437 1.00 0.00 H new ATOM 0 HA GLU A 17 1.323 -10.400 3.848 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.110 -9.343 6.073 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.419 -10.953 6.133 1.00 0.00 H new ATOM 0 HG2 GLU A 17 3.375 -11.052 3.600 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.472 -9.836 4.223 1.00 0.00 H new ATOM 232 N ASN A 18 -0.177 -8.330 5.716 1.00 0.00 N ATOM 233 CA ASN A 18 -1.364 -8.136 6.588 1.00 0.00 C ATOM 234 C ASN A 18 -2.639 -8.380 5.776 1.00 0.00 C ATOM 235 O ASN A 18 -3.736 -8.346 6.300 1.00 0.00 O ATOM 236 CB ASN A 18 -1.372 -6.707 7.131 1.00 0.00 C ATOM 237 CG ASN A 18 -1.508 -6.741 8.654 1.00 0.00 C ATOM 238 OD1 ASN A 18 -1.539 -7.800 9.250 1.00 0.00 O ATOM 239 ND2 ASN A 18 -1.591 -5.619 9.313 1.00 0.00 N ATOM 0 H ASN A 18 0.196 -7.481 5.292 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.322 -8.840 7.419 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -0.453 -6.194 6.849 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -2.197 -6.145 6.694 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.682 -5.630 10.329 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.565 -4.731 8.813 1.00 0.00 H new ATOM 246 N TYR A 19 -2.506 -8.622 4.498 1.00 0.00 N ATOM 247 CA TYR A 19 -3.715 -8.862 3.657 1.00 0.00 C ATOM 248 C TYR A 19 -3.830 -10.349 3.320 1.00 0.00 C ATOM 249 O TYR A 19 -4.799 -10.783 2.730 1.00 0.00 O ATOM 250 CB TYR A 19 -3.604 -8.060 2.359 1.00 0.00 C ATOM 251 CG TYR A 19 -3.836 -6.597 2.647 1.00 0.00 C ATOM 252 CD1 TYR A 19 -4.875 -6.205 3.502 1.00 0.00 C ATOM 253 CD2 TYR A 19 -3.010 -5.630 2.060 1.00 0.00 C ATOM 254 CE1 TYR A 19 -5.088 -4.846 3.769 1.00 0.00 C ATOM 255 CE2 TYR A 19 -3.223 -4.272 2.326 1.00 0.00 C ATOM 256 CZ TYR A 19 -4.262 -3.880 3.181 1.00 0.00 C ATOM 257 OH TYR A 19 -4.473 -2.542 3.444 1.00 0.00 O ATOM 0 H TYR A 19 -1.616 -8.664 4.002 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.600 -8.547 4.210 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.619 -8.202 1.915 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -4.335 -8.419 1.634 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.512 -6.950 3.955 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -2.209 -5.932 1.402 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -5.889 -4.544 4.428 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.587 -3.527 1.872 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.619 -2.063 3.408 1.00 0.00 H new ATOM 267 N CYS A 20 -2.857 -11.137 3.683 1.00 0.00 N ATOM 268 CA CYS A 20 -2.942 -12.591 3.365 1.00 0.00 C ATOM 269 C CYS A 20 -4.236 -13.152 3.947 1.00 0.00 C ATOM 270 O CYS A 20 -5.064 -12.429 4.464 1.00 0.00 O ATOM 271 CB CYS A 20 -1.757 -13.351 3.972 1.00 0.00 C ATOM 272 SG CYS A 20 -0.240 -12.374 3.817 1.00 0.00 S ATOM 0 H CYS A 20 -2.016 -10.843 4.180 1.00 0.00 H new ATOM 0 HA CYS A 20 -2.922 -12.713 2.282 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -1.954 -13.566 5.022 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -1.634 -14.309 3.468 1.00 0.00 H new ATOM 277 N ASN A 21 -4.412 -14.438 3.868 1.00 0.00 N ATOM 278 CA ASN A 21 -5.650 -15.057 4.420 1.00 0.00 C ATOM 279 C ASN A 21 -5.571 -15.077 5.948 1.00 0.00 C ATOM 280 O ASN A 21 -5.684 -14.018 6.541 1.00 0.00 O ATOM 281 CB ASN A 21 -5.785 -16.489 3.901 1.00 0.00 C ATOM 282 CG ASN A 21 -7.152 -17.047 4.302 1.00 0.00 C ATOM 283 OD1 ASN A 21 -8.074 -16.300 4.564 1.00 0.00 O ATOM 284 ND2 ASN A 21 -7.322 -18.340 4.364 1.00 0.00 N ATOM 285 OXT ASN A 21 -5.398 -16.152 6.498 1.00 0.00 O ATOM 0 H ASN A 21 -3.752 -15.091 3.445 1.00 0.00 H new ATOM 0 HA ASN A 21 -6.516 -14.475 4.105 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -5.676 -16.506 2.817 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -4.991 -17.113 4.311 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.229 -18.723 4.632 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -6.548 -18.967 4.144 1.00 0.00 H new TER 292 ASN A 21 ATOM 293 N PHE B 1 15.119 -4.313 1.008 1.00 0.00 N ATOM 294 CA PHE B 1 14.246 -3.894 -0.125 1.00 0.00 C ATOM 295 C PHE B 1 13.084 -3.055 0.411 1.00 0.00 C ATOM 296 O PHE B 1 11.930 -3.347 0.166 1.00 0.00 O ATOM 297 CB PHE B 1 13.693 -5.135 -0.833 1.00 0.00 C ATOM 298 CG PHE B 1 13.479 -6.238 0.174 1.00 0.00 C ATOM 299 CD1 PHE B 1 12.721 -5.997 1.328 1.00 0.00 C ATOM 300 CD2 PHE B 1 14.039 -7.505 -0.044 1.00 0.00 C ATOM 301 CE1 PHE B 1 12.522 -7.022 2.264 1.00 0.00 C ATOM 302 CE2 PHE B 1 13.840 -8.529 0.891 1.00 0.00 C ATOM 303 CZ PHE B 1 13.082 -8.288 2.045 1.00 0.00 C ATOM 0 H1 PHE B 1 16.028 -4.657 0.637 1.00 0.00 H new ATOM 0 H2 PHE B 1 15.286 -3.501 1.636 1.00 0.00 H new ATOM 0 H3 PHE B 1 14.653 -5.074 1.542 1.00 0.00 H new ATOM 0 HA PHE B 1 14.828 -3.303 -0.831 1.00 0.00 H new ATOM 0 HB2 PHE B 1 12.753 -4.894 -1.329 1.00 0.00 H new ATOM 0 HB3 PHE B 1 14.387 -5.464 -1.607 1.00 0.00 H new ATOM 0 HD1 PHE B 1 12.290 -5.021 1.496 1.00 0.00 H new ATOM 0 HD2 PHE B 1 14.624 -7.691 -0.933 1.00 0.00 H new ATOM 0 HE1 PHE B 1 11.938 -6.836 3.153 1.00 0.00 H new ATOM 0 HE2 PHE B 1 14.271 -9.505 0.722 1.00 0.00 H new ATOM 0 HZ PHE B 1 12.929 -9.078 2.766 1.00 0.00 H new ATOM 315 N VAL B 2 13.378 -2.013 1.137 1.00 0.00 N ATOM 316 CA VAL B 2 12.290 -1.156 1.684 1.00 0.00 C ATOM 317 C VAL B 2 12.041 0.014 0.737 1.00 0.00 C ATOM 318 O VAL B 2 12.386 -0.023 -0.428 1.00 0.00 O ATOM 319 CB VAL B 2 12.692 -0.643 3.079 1.00 0.00 C ATOM 320 CG1 VAL B 2 13.461 0.681 2.973 1.00 0.00 C ATOM 321 CG2 VAL B 2 11.433 -0.436 3.926 1.00 0.00 C ATOM 0 H VAL B 2 14.325 -1.718 1.375 1.00 0.00 H new ATOM 0 HA VAL B 2 11.372 -1.737 1.775 1.00 0.00 H new ATOM 0 HB VAL B 2 13.340 -1.383 3.549 1.00 0.00 H new ATOM 0 HG11 VAL B 2 13.734 1.024 3.971 1.00 0.00 H new ATOM 0 HG12 VAL B 2 14.364 0.531 2.381 1.00 0.00 H new ATOM 0 HG13 VAL B 2 12.832 1.430 2.492 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.715 -0.073 4.914 1.00 0.00 H new ATOM 0 HG22 VAL B 2 10.785 0.295 3.442 1.00 0.00 H new ATOM 0 HG23 VAL B 2 10.902 -1.383 4.025 1.00 0.00 H new ATOM 331 N ASN B 3 11.442 1.049 1.236 1.00 0.00 N ATOM 332 CA ASN B 3 11.161 2.237 0.383 1.00 0.00 C ATOM 333 C ASN B 3 10.455 1.790 -0.897 1.00 0.00 C ATOM 334 O ASN B 3 11.065 1.649 -1.938 1.00 0.00 O ATOM 335 CB ASN B 3 12.478 2.929 0.026 1.00 0.00 C ATOM 336 CG ASN B 3 12.659 4.164 0.909 1.00 0.00 C ATOM 337 OD1 ASN B 3 13.296 5.120 0.512 1.00 0.00 O ATOM 338 ND2 ASN B 3 12.123 4.185 2.097 1.00 0.00 N ATOM 0 H ASN B 3 11.131 1.129 2.204 1.00 0.00 H new ATOM 0 HA ASN B 3 10.521 2.932 0.926 1.00 0.00 H new ATOM 0 HB2 ASN B 3 13.312 2.242 0.167 1.00 0.00 H new ATOM 0 HB3 ASN B 3 12.477 3.217 -1.025 1.00 0.00 H new ATOM 0 HD21 ASN B 3 12.238 5.004 2.694 1.00 0.00 H new ATOM 0 HD22 ASN B 3 11.589 3.382 2.430 1.00 0.00 H new ATOM 345 N GLN B 4 9.172 1.564 -0.829 1.00 0.00 N ATOM 346 CA GLN B 4 8.428 1.128 -2.042 1.00 0.00 C ATOM 347 C GLN B 4 6.994 1.652 -1.976 1.00 0.00 C ATOM 348 O GLN B 4 6.257 1.363 -1.054 1.00 0.00 O ATOM 349 CB GLN B 4 8.416 -0.401 -2.110 1.00 0.00 C ATOM 350 CG GLN B 4 9.630 -0.883 -2.908 1.00 0.00 C ATOM 351 CD GLN B 4 9.618 -2.412 -2.985 1.00 0.00 C ATOM 352 OE1 GLN B 4 9.819 -3.083 -1.992 1.00 0.00 O ATOM 353 NE2 GLN B 4 9.391 -2.992 -4.131 1.00 0.00 N ATOM 0 H GLN B 4 8.607 1.663 0.015 1.00 0.00 H new ATOM 0 HA GLN B 4 8.916 1.525 -2.932 1.00 0.00 H new ATOM 0 HB2 GLN B 4 8.438 -0.821 -1.104 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.496 -0.748 -2.581 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.611 -0.458 -3.911 1.00 0.00 H new ATOM 0 HG3 GLN B 4 10.549 -0.540 -2.434 1.00 0.00 H new ATOM 0 HE21 GLN B 4 9.222 -2.428 -4.964 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.382 -4.010 -4.194 1.00 0.00 H new ATOM 362 N HIS B 5 6.594 2.427 -2.948 1.00 0.00 N ATOM 363 CA HIS B 5 5.207 2.979 -2.944 1.00 0.00 C ATOM 364 C HIS B 5 4.356 2.229 -3.971 1.00 0.00 C ATOM 365 O HIS B 5 4.594 2.302 -5.161 1.00 0.00 O ATOM 366 CB HIS B 5 5.225 4.477 -3.299 1.00 0.00 C ATOM 367 CG HIS B 5 6.624 4.924 -3.642 1.00 0.00 C ATOM 368 ND1 HIS B 5 7.004 5.164 -4.946 1.00 0.00 N ATOM 369 CD2 HIS B 5 7.711 5.166 -2.848 1.00 0.00 C ATOM 370 CE1 HIS B 5 8.291 5.539 -4.908 1.00 0.00 C ATOM 371 NE2 HIS B 5 8.766 5.555 -3.645 1.00 0.00 N ATOM 0 H HIS B 5 7.168 2.702 -3.745 1.00 0.00 H new ATOM 0 HA HIS B 5 4.783 2.854 -1.948 1.00 0.00 H new ATOM 0 HB2 HIS B 5 4.560 4.664 -4.142 1.00 0.00 H new ATOM 0 HB3 HIS B 5 4.847 5.060 -2.459 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.738 5.068 -1.773 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.875 5.796 -5.780 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.708 5.803 -3.343 1.00 0.00 H new ATOM 379 N LEU B 6 3.361 1.514 -3.523 1.00 0.00 N ATOM 380 CA LEU B 6 2.490 0.768 -4.475 1.00 0.00 C ATOM 381 C LEU B 6 1.201 1.561 -4.691 1.00 0.00 C ATOM 382 O LEU B 6 0.876 2.449 -3.927 1.00 0.00 O ATOM 383 CB LEU B 6 2.155 -0.609 -3.896 1.00 0.00 C ATOM 384 CG LEU B 6 3.396 -1.504 -3.947 1.00 0.00 C ATOM 385 CD1 LEU B 6 3.902 -1.602 -5.387 1.00 0.00 C ATOM 386 CD2 LEU B 6 4.492 -0.904 -3.063 1.00 0.00 C ATOM 0 H LEU B 6 3.113 1.414 -2.539 1.00 0.00 H new ATOM 0 HA LEU B 6 3.008 0.638 -5.425 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.809 -0.508 -2.867 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.342 -1.065 -4.462 1.00 0.00 H new ATOM 0 HG LEU B 6 3.138 -2.500 -3.586 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.785 -2.240 -5.420 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.123 -2.029 -6.018 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.159 -0.607 -5.751 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.377 -1.540 -3.098 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.747 0.092 -3.425 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.134 -0.836 -2.036 1.00 0.00 H new ATOM 398 N CYS B 7 0.460 1.258 -5.722 1.00 0.00 N ATOM 399 CA CYS B 7 -0.801 2.013 -5.968 1.00 0.00 C ATOM 400 C CYS B 7 -1.811 1.131 -6.709 1.00 0.00 C ATOM 401 O CYS B 7 -1.764 0.990 -7.915 1.00 0.00 O ATOM 402 CB CYS B 7 -0.493 3.254 -6.808 1.00 0.00 C ATOM 403 SG CYS B 7 0.767 4.251 -5.972 1.00 0.00 S ATOM 0 H CYS B 7 0.671 0.526 -6.400 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.229 2.312 -5.011 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.142 2.959 -7.797 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -1.399 3.842 -6.954 1.00 0.00 H new ATOM 408 N GLY B 8 -2.736 0.554 -5.992 1.00 0.00 N ATOM 409 CA GLY B 8 -3.771 -0.305 -6.638 1.00 0.00 C ATOM 410 C GLY B 8 -3.113 -1.439 -7.429 1.00 0.00 C ATOM 411 O GLY B 8 -2.582 -2.376 -6.868 1.00 0.00 O ATOM 0 H GLY B 8 -2.820 0.641 -4.979 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.432 -0.721 -5.878 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.389 0.298 -7.303 1.00 0.00 H new ATOM 415 N SER B 9 -3.164 -1.366 -8.732 1.00 0.00 N ATOM 416 CA SER B 9 -2.564 -2.441 -9.578 1.00 0.00 C ATOM 417 C SER B 9 -1.231 -2.904 -8.985 1.00 0.00 C ATOM 418 O SER B 9 -1.006 -4.082 -8.785 1.00 0.00 O ATOM 419 CB SER B 9 -2.325 -1.903 -10.990 1.00 0.00 C ATOM 420 OG SER B 9 -3.479 -2.142 -11.784 1.00 0.00 O ATOM 0 H SER B 9 -3.598 -0.603 -9.251 1.00 0.00 H new ATOM 0 HA SER B 9 -3.252 -3.286 -9.612 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.109 -0.835 -10.953 1.00 0.00 H new ATOM 0 HB3 SER B 9 -1.456 -2.389 -11.435 1.00 0.00 H new ATOM 0 HG SER B 9 -3.330 -1.797 -12.689 1.00 0.00 H new ATOM 426 N ASP B 10 -0.337 -1.994 -8.719 1.00 0.00 N ATOM 427 CA ASP B 10 0.984 -2.395 -8.159 1.00 0.00 C ATOM 428 C ASP B 10 0.832 -2.810 -6.694 1.00 0.00 C ATOM 429 O ASP B 10 1.714 -3.417 -6.122 1.00 0.00 O ATOM 430 CB ASP B 10 1.960 -1.222 -8.268 1.00 0.00 C ATOM 431 CG ASP B 10 2.074 -0.796 -9.732 1.00 0.00 C ATOM 432 OD1 ASP B 10 1.735 -1.594 -10.589 1.00 0.00 O ATOM 433 OD2 ASP B 10 2.500 0.322 -9.972 1.00 0.00 O ATOM 0 H ASP B 10 -0.463 -0.992 -8.864 1.00 0.00 H new ATOM 0 HA ASP B 10 1.370 -3.243 -8.725 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.612 -0.387 -7.660 1.00 0.00 H new ATOM 0 HB3 ASP B 10 2.938 -1.511 -7.884 1.00 0.00 H new ATOM 438 N LEU B 11 -0.274 -2.494 -6.081 1.00 0.00 N ATOM 439 CA LEU B 11 -0.462 -2.886 -4.653 1.00 0.00 C ATOM 440 C LEU B 11 -0.779 -4.374 -4.576 1.00 0.00 C ATOM 441 O LEU B 11 -0.247 -5.093 -3.754 1.00 0.00 O ATOM 442 CB LEU B 11 -1.610 -2.083 -4.038 1.00 0.00 C ATOM 443 CG LEU B 11 -1.046 -1.067 -3.044 1.00 0.00 C ATOM 444 CD1 LEU B 11 -2.143 -0.079 -2.645 1.00 0.00 C ATOM 445 CD2 LEU B 11 -0.544 -1.795 -1.796 1.00 0.00 C ATOM 0 H LEU B 11 -1.052 -1.985 -6.501 1.00 0.00 H new ATOM 0 HA LEU B 11 0.453 -2.678 -4.099 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.169 -1.570 -4.820 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.307 -2.752 -3.534 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.220 -0.528 -3.509 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -1.741 0.645 -1.936 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.503 0.443 -3.532 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.969 -0.619 -2.182 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.142 -1.070 -1.089 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.370 -2.335 -1.333 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.238 -2.500 -2.076 1.00 0.00 H new ATOM 457 N VAL B 12 -1.632 -4.844 -5.434 1.00 0.00 N ATOM 458 CA VAL B 12 -1.971 -6.293 -5.419 1.00 0.00 C ATOM 459 C VAL B 12 -0.777 -7.068 -5.948 1.00 0.00 C ATOM 460 O VAL B 12 -0.492 -8.168 -5.515 1.00 0.00 O ATOM 461 CB VAL B 12 -3.197 -6.550 -6.298 1.00 0.00 C ATOM 462 CG1 VAL B 12 -2.958 -5.969 -7.692 1.00 0.00 C ATOM 463 CG2 VAL B 12 -3.439 -8.057 -6.406 1.00 0.00 C ATOM 0 H VAL B 12 -2.110 -4.291 -6.145 1.00 0.00 H new ATOM 0 HA VAL B 12 -2.203 -6.615 -4.404 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.070 -6.073 -5.853 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.832 -6.153 -8.317 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -2.786 -4.895 -7.614 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.085 -6.444 -8.140 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.312 -8.241 -7.032 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.566 -8.535 -6.851 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.611 -8.470 -5.412 1.00 0.00 H new ATOM 473 N GLU B 13 -0.055 -6.492 -6.861 1.00 0.00 N ATOM 474 CA GLU B 13 1.145 -7.184 -7.388 1.00 0.00 C ATOM 475 C GLU B 13 2.090 -7.420 -6.215 1.00 0.00 C ATOM 476 O GLU B 13 2.844 -8.372 -6.183 1.00 0.00 O ATOM 477 CB GLU B 13 1.834 -6.310 -8.439 1.00 0.00 C ATOM 478 CG GLU B 13 2.335 -7.193 -9.583 1.00 0.00 C ATOM 479 CD GLU B 13 2.412 -6.367 -10.868 1.00 0.00 C ATOM 480 OE1 GLU B 13 1.515 -5.571 -11.091 1.00 0.00 O ATOM 481 OE2 GLU B 13 3.367 -6.545 -11.608 1.00 0.00 O ATOM 0 H GLU B 13 -0.244 -5.574 -7.264 1.00 0.00 H new ATOM 0 HA GLU B 13 0.867 -8.128 -7.857 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.138 -5.562 -8.820 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.667 -5.770 -7.990 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.317 -7.599 -9.340 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.665 -8.041 -9.723 1.00 0.00 H new ATOM 488 N ALA B 14 2.032 -6.557 -5.234 1.00 0.00 N ATOM 489 CA ALA B 14 2.901 -6.723 -4.042 1.00 0.00 C ATOM 490 C ALA B 14 2.239 -7.718 -3.091 1.00 0.00 C ATOM 491 O ALA B 14 2.873 -8.271 -2.215 1.00 0.00 O ATOM 492 CB ALA B 14 3.075 -5.375 -3.340 1.00 0.00 C ATOM 0 H ALA B 14 1.417 -5.744 -5.211 1.00 0.00 H new ATOM 0 HA ALA B 14 3.881 -7.093 -4.344 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.713 -5.500 -2.465 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.535 -4.664 -4.026 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.101 -4.999 -3.027 1.00 0.00 H new ATOM 498 N LEU B 15 0.965 -7.961 -3.265 1.00 0.00 N ATOM 499 CA LEU B 15 0.270 -8.931 -2.377 1.00 0.00 C ATOM 500 C LEU B 15 0.290 -10.301 -3.046 1.00 0.00 C ATOM 501 O LEU B 15 0.284 -11.329 -2.400 1.00 0.00 O ATOM 502 CB LEU B 15 -1.179 -8.491 -2.162 1.00 0.00 C ATOM 503 CG LEU B 15 -1.245 -7.484 -1.015 1.00 0.00 C ATOM 504 CD1 LEU B 15 -2.649 -6.878 -0.952 1.00 0.00 C ATOM 505 CD2 LEU B 15 -0.939 -8.194 0.306 1.00 0.00 C ATOM 0 H LEU B 15 0.381 -7.530 -3.982 1.00 0.00 H new ATOM 0 HA LEU B 15 0.774 -8.976 -1.411 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.573 -8.044 -3.075 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.802 -9.356 -1.936 1.00 0.00 H new ATOM 0 HG LEU B 15 -0.513 -6.694 -1.182 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.699 -6.159 -0.134 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -2.870 -6.374 -1.893 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.380 -7.669 -0.784 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.986 -7.476 1.125 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.672 -8.983 0.473 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.059 -8.629 0.262 1.00 0.00 H new ATOM 517 N TYR B 16 0.319 -10.308 -4.346 1.00 0.00 N ATOM 518 CA TYR B 16 0.345 -11.594 -5.094 1.00 0.00 C ATOM 519 C TYR B 16 1.765 -12.171 -5.036 1.00 0.00 C ATOM 520 O TYR B 16 1.977 -13.346 -5.262 1.00 0.00 O ATOM 521 CB TYR B 16 -0.081 -11.320 -6.550 1.00 0.00 C ATOM 522 CG TYR B 16 0.704 -12.180 -7.521 1.00 0.00 C ATOM 523 CD1 TYR B 16 1.964 -11.756 -7.961 1.00 0.00 C ATOM 524 CD2 TYR B 16 0.174 -13.396 -7.978 1.00 0.00 C ATOM 525 CE1 TYR B 16 2.696 -12.544 -8.858 1.00 0.00 C ATOM 526 CE2 TYR B 16 0.908 -14.184 -8.875 1.00 0.00 C ATOM 527 CZ TYR B 16 2.167 -13.758 -9.315 1.00 0.00 C ATOM 528 OH TYR B 16 2.889 -14.535 -10.199 1.00 0.00 O ATOM 0 H TYR B 16 0.326 -9.471 -4.929 1.00 0.00 H new ATOM 0 HA TYR B 16 -0.342 -12.318 -4.655 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -1.147 -11.519 -6.664 1.00 0.00 H new ATOM 0 HB3 TYR B 16 0.074 -10.267 -6.785 1.00 0.00 H new ATOM 0 HD1 TYR B 16 2.372 -10.820 -7.608 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -0.798 -13.724 -7.639 1.00 0.00 H new ATOM 0 HE1 TYR B 16 3.668 -12.216 -9.197 1.00 0.00 H new ATOM 0 HE2 TYR B 16 0.502 -15.121 -9.227 1.00 0.00 H new ATOM 0 HH TYR B 16 2.380 -15.344 -10.415 1.00 0.00 H new ATOM 538 N LEU B 17 2.736 -11.351 -4.742 1.00 0.00 N ATOM 539 CA LEU B 17 4.136 -11.854 -4.677 1.00 0.00 C ATOM 540 C LEU B 17 4.571 -11.982 -3.217 1.00 0.00 C ATOM 541 O LEU B 17 5.520 -12.671 -2.898 1.00 0.00 O ATOM 542 CB LEU B 17 5.055 -10.874 -5.409 1.00 0.00 C ATOM 543 CG LEU B 17 6.514 -11.221 -5.117 1.00 0.00 C ATOM 544 CD1 LEU B 17 7.300 -11.248 -6.428 1.00 0.00 C ATOM 545 CD2 LEU B 17 7.111 -10.163 -4.185 1.00 0.00 C ATOM 0 H LEU B 17 2.621 -10.357 -4.544 1.00 0.00 H new ATOM 0 HA LEU B 17 4.196 -12.834 -5.151 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.868 -10.918 -6.482 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.843 -9.854 -5.090 1.00 0.00 H new ATOM 0 HG LEU B 17 6.569 -12.199 -4.639 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.342 -11.495 -6.223 1.00 0.00 H new ATOM 0 HD12 LEU B 17 6.873 -11.999 -7.093 1.00 0.00 H new ATOM 0 HD13 LEU B 17 7.247 -10.269 -6.904 1.00 0.00 H new ATOM 0 HD21 LEU B 17 8.152 -10.409 -3.975 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.058 -9.185 -4.664 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.548 -10.141 -3.252 1.00 0.00 H new ATOM 557 N VAL B 18 3.879 -11.333 -2.326 1.00 0.00 N ATOM 558 CA VAL B 18 4.247 -11.427 -0.886 1.00 0.00 C ATOM 559 C VAL B 18 3.640 -12.700 -0.298 1.00 0.00 C ATOM 560 O VAL B 18 4.331 -13.578 0.175 1.00 0.00 O ATOM 561 CB VAL B 18 3.702 -10.200 -0.136 1.00 0.00 C ATOM 562 CG1 VAL B 18 3.563 -10.511 1.358 1.00 0.00 C ATOM 563 CG2 VAL B 18 4.663 -9.021 -0.310 1.00 0.00 C ATOM 0 H VAL B 18 3.074 -10.741 -2.531 1.00 0.00 H new ATOM 0 HA VAL B 18 5.332 -11.457 -0.783 1.00 0.00 H new ATOM 0 HB VAL B 18 2.724 -9.947 -0.546 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.176 -9.634 1.878 1.00 0.00 H new ATOM 0 HG12 VAL B 18 2.875 -11.346 1.493 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.538 -10.774 1.767 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.274 -8.153 0.222 1.00 0.00 H new ATOM 0 HG22 VAL B 18 5.641 -9.286 0.093 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.759 -8.783 -1.369 1.00 0.00 H new ATOM 573 N CYS B 19 2.347 -12.789 -0.324 1.00 0.00 N ATOM 574 CA CYS B 19 1.663 -13.988 0.234 1.00 0.00 C ATOM 575 C CYS B 19 1.119 -14.843 -0.906 1.00 0.00 C ATOM 576 O CYS B 19 0.095 -15.485 -0.777 1.00 0.00 O ATOM 577 CB CYS B 19 0.511 -13.547 1.136 1.00 0.00 C ATOM 578 SG CYS B 19 1.044 -13.606 2.865 1.00 0.00 S ATOM 0 H CYS B 19 1.725 -12.079 -0.710 1.00 0.00 H new ATOM 0 HA CYS B 19 2.376 -14.572 0.816 1.00 0.00 H new ATOM 0 HB2 CYS B 19 0.197 -12.536 0.875 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -0.351 -14.197 0.987 1.00 0.00 H new ATOM 583 N GLY B 20 1.788 -14.854 -2.023 1.00 0.00 N ATOM 584 CA GLY B 20 1.303 -15.668 -3.175 1.00 0.00 C ATOM 585 C GLY B 20 1.398 -17.160 -2.835 1.00 0.00 C ATOM 586 O GLY B 20 2.042 -17.920 -3.529 1.00 0.00 O ATOM 0 H GLY B 20 2.650 -14.335 -2.190 1.00 0.00 H new ATOM 0 HA2 GLY B 20 0.272 -15.404 -3.409 1.00 0.00 H new ATOM 0 HA3 GLY B 20 1.897 -15.449 -4.062 1.00 0.00 H new ATOM 590 N GLU B 21 0.752 -17.583 -1.778 1.00 0.00 N ATOM 591 CA GLU B 21 0.794 -19.024 -1.393 1.00 0.00 C ATOM 592 C GLU B 21 0.101 -19.215 -0.040 1.00 0.00 C ATOM 593 O GLU B 21 -0.739 -20.078 0.119 1.00 0.00 O ATOM 594 CB GLU B 21 2.246 -19.496 -1.281 1.00 0.00 C ATOM 595 CG GLU B 21 2.267 -20.974 -0.890 1.00 0.00 C ATOM 596 CD GLU B 21 3.675 -21.366 -0.439 1.00 0.00 C ATOM 597 OE1 GLU B 21 4.540 -21.475 -1.293 1.00 0.00 O ATOM 598 OE2 GLU B 21 3.864 -21.551 0.751 1.00 0.00 O ATOM 0 H GLU B 21 0.195 -16.989 -1.164 1.00 0.00 H new ATOM 0 HA GLU B 21 0.281 -19.608 -2.158 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.762 -19.352 -2.230 1.00 0.00 H new ATOM 0 HB3 GLU B 21 2.777 -18.903 -0.536 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.553 -21.158 -0.088 1.00 0.00 H new ATOM 0 HG3 GLU B 21 1.961 -21.589 -1.736 1.00 0.00 H new ATOM 605 N ARG B 22 0.451 -18.420 0.939 1.00 0.00 N ATOM 606 CA ARG B 22 -0.189 -18.565 2.280 1.00 0.00 C ATOM 607 C ARG B 22 -1.693 -18.313 2.159 1.00 0.00 C ATOM 608 O ARG B 22 -2.498 -18.996 2.762 1.00 0.00 O ATOM 609 CB ARG B 22 0.419 -17.551 3.255 1.00 0.00 C ATOM 610 CG ARG B 22 1.927 -17.788 3.374 1.00 0.00 C ATOM 611 CD ARG B 22 2.544 -16.734 4.297 1.00 0.00 C ATOM 612 NE ARG B 22 1.998 -16.893 5.675 1.00 0.00 N ATOM 613 CZ ARG B 22 2.743 -16.608 6.708 1.00 0.00 C ATOM 614 NH1 ARG B 22 3.802 -17.325 6.967 1.00 0.00 N ATOM 615 NH2 ARG B 22 2.431 -15.605 7.483 1.00 0.00 N ATOM 0 H ARG B 22 1.149 -17.680 0.868 1.00 0.00 H new ATOM 0 HA ARG B 22 -0.017 -19.575 2.653 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.227 -16.536 2.906 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -0.052 -17.646 4.233 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.118 -18.786 3.767 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.391 -17.739 2.389 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.629 -16.839 4.311 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.325 -15.734 3.921 1.00 0.00 H new ATOM 0 HE ARG B 22 1.043 -17.224 5.810 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.048 -18.109 6.362 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.384 -17.102 7.774 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.604 -15.043 7.282 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.014 -15.383 8.290 1.00 0.00 H new ATOM 629 N GLY B 23 -2.076 -17.337 1.384 1.00 0.00 N ATOM 630 CA GLY B 23 -3.527 -17.035 1.221 1.00 0.00 C ATOM 631 C GLY B 23 -3.685 -15.635 0.628 1.00 0.00 C ATOM 632 O GLY B 23 -2.765 -15.093 0.047 1.00 0.00 O ATOM 0 H GLY B 23 -1.446 -16.734 0.855 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.994 -17.774 0.569 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -4.034 -17.094 2.184 1.00 0.00 H new ATOM 636 N PHE B 24 -4.837 -15.041 0.769 1.00 0.00 N ATOM 637 CA PHE B 24 -5.035 -13.676 0.209 1.00 0.00 C ATOM 638 C PHE B 24 -6.443 -13.180 0.550 1.00 0.00 C ATOM 639 O PHE B 24 -7.431 -13.763 0.149 1.00 0.00 O ATOM 640 CB PHE B 24 -4.859 -13.726 -1.313 1.00 0.00 C ATOM 641 CG PHE B 24 -4.505 -12.357 -1.857 1.00 0.00 C ATOM 642 CD1 PHE B 24 -4.556 -11.225 -1.029 1.00 0.00 C ATOM 643 CD2 PHE B 24 -4.126 -12.222 -3.200 1.00 0.00 C ATOM 644 CE1 PHE B 24 -4.230 -9.962 -1.545 1.00 0.00 C ATOM 645 CE2 PHE B 24 -3.800 -10.960 -3.715 1.00 0.00 C ATOM 646 CZ PHE B 24 -3.852 -9.831 -2.888 1.00 0.00 C ATOM 0 H PHE B 24 -5.646 -15.440 1.245 1.00 0.00 H new ATOM 0 HA PHE B 24 -4.302 -12.993 0.639 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -4.075 -14.439 -1.570 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -5.778 -14.081 -1.779 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -4.846 -11.326 0.006 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.085 -13.092 -3.839 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -4.270 -9.091 -0.908 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -3.509 -10.858 -4.750 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.601 -8.859 -3.286 1.00 0.00 H new ATOM 656 N PHE B 25 -6.540 -12.111 1.292 1.00 0.00 N ATOM 657 CA PHE B 25 -7.881 -11.577 1.664 1.00 0.00 C ATOM 658 C PHE B 25 -7.962 -10.095 1.295 1.00 0.00 C ATOM 659 O PHE B 25 -7.968 -9.232 2.150 1.00 0.00 O ATOM 660 CB PHE B 25 -8.090 -11.737 3.171 1.00 0.00 C ATOM 661 CG PHE B 25 -9.510 -11.359 3.527 1.00 0.00 C ATOM 662 CD1 PHE B 25 -10.550 -12.278 3.330 1.00 0.00 C ATOM 663 CD2 PHE B 25 -9.787 -10.090 4.054 1.00 0.00 C ATOM 664 CE1 PHE B 25 -11.866 -11.927 3.660 1.00 0.00 C ATOM 665 CE2 PHE B 25 -11.103 -9.740 4.384 1.00 0.00 C ATOM 666 CZ PHE B 25 -12.142 -10.659 4.188 1.00 0.00 C ATOM 0 H PHE B 25 -5.747 -11.583 1.657 1.00 0.00 H new ATOM 0 HA PHE B 25 -8.653 -12.127 1.127 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.891 -12.766 3.469 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -7.387 -11.106 3.715 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.337 -13.256 2.924 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.986 -9.382 4.206 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -12.668 -12.634 3.507 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -11.316 -8.762 4.789 1.00 0.00 H new ATOM 0 HZ PHE B 25 -13.156 -10.390 4.444 1.00 0.00 H new ATOM 676 N TYR B 26 -8.028 -9.790 0.028 1.00 0.00 N ATOM 677 CA TYR B 26 -8.110 -8.362 -0.391 1.00 0.00 C ATOM 678 C TYR B 26 -9.431 -8.123 -1.127 1.00 0.00 C ATOM 679 O TYR B 26 -9.784 -8.843 -2.040 1.00 0.00 O ATOM 680 CB TYR B 26 -6.939 -8.037 -1.320 1.00 0.00 C ATOM 681 CG TYR B 26 -6.781 -6.541 -1.435 1.00 0.00 C ATOM 682 CD1 TYR B 26 -6.649 -5.759 -0.279 1.00 0.00 C ATOM 683 CD2 TYR B 26 -6.767 -5.932 -2.697 1.00 0.00 C ATOM 684 CE1 TYR B 26 -6.503 -4.370 -0.386 1.00 0.00 C ATOM 685 CE2 TYR B 26 -6.622 -4.543 -2.804 1.00 0.00 C ATOM 686 CZ TYR B 26 -6.490 -3.762 -1.648 1.00 0.00 C ATOM 687 OH TYR B 26 -6.346 -2.394 -1.753 1.00 0.00 O ATOM 0 H TYR B 26 -8.029 -10.467 -0.735 1.00 0.00 H new ATOM 0 HA TYR B 26 -8.064 -7.720 0.488 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.022 -8.481 -0.933 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -7.112 -8.471 -2.305 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.660 -6.227 0.694 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.868 -6.534 -3.588 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.400 -3.768 0.505 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.612 -4.074 -3.777 1.00 0.00 H new ATOM 0 HH TYR B 26 -6.356 -2.136 -2.698 1.00 0.00 H new ATOM 697 N THR B 27 -10.171 -7.121 -0.733 1.00 0.00 N ATOM 698 CA THR B 27 -11.472 -6.846 -1.408 1.00 0.00 C ATOM 699 C THR B 27 -11.836 -5.368 -1.252 1.00 0.00 C ATOM 700 O THR B 27 -12.972 -4.975 -1.427 1.00 0.00 O ATOM 701 CB THR B 27 -12.559 -7.713 -0.771 1.00 0.00 C ATOM 702 OG1 THR B 27 -13.699 -7.743 -1.618 1.00 0.00 O ATOM 703 CG2 THR B 27 -12.950 -7.144 0.597 1.00 0.00 C ATOM 0 H THR B 27 -9.931 -6.483 0.025 1.00 0.00 H new ATOM 0 HA THR B 27 -11.389 -7.081 -2.469 1.00 0.00 H new ATOM 0 HB THR B 27 -12.176 -8.725 -0.639 1.00 0.00 H new ATOM 0 HG1 THR B 27 -13.884 -6.840 -1.950 1.00 0.00 H new ATOM 0 HG21 THR B 27 -13.725 -7.768 1.043 1.00 0.00 H new ATOM 0 HG22 THR B 27 -12.076 -7.130 1.248 1.00 0.00 H new ATOM 0 HG23 THR B 27 -13.328 -6.129 0.474 1.00 0.00 H new ATOM 711 N LYS B 28 -10.881 -4.550 -0.917 1.00 0.00 N ATOM 712 CA LYS B 28 -11.166 -3.098 -0.742 1.00 0.00 C ATOM 713 C LYS B 28 -11.972 -2.895 0.545 1.00 0.00 C ATOM 714 O LYS B 28 -13.115 -2.487 0.503 1.00 0.00 O ATOM 715 CB LYS B 28 -11.972 -2.582 -1.937 1.00 0.00 C ATOM 716 CG LYS B 28 -11.926 -1.054 -1.962 1.00 0.00 C ATOM 717 CD LYS B 28 -12.633 -0.542 -3.219 1.00 0.00 C ATOM 718 CE LYS B 28 -13.471 0.687 -2.867 1.00 0.00 C ATOM 719 NZ LYS B 28 -12.590 1.886 -2.806 1.00 0.00 N ATOM 0 H LYS B 28 -9.912 -4.824 -0.756 1.00 0.00 H new ATOM 0 HA LYS B 28 -10.227 -2.548 -0.679 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.565 -2.984 -2.865 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -13.005 -2.924 -1.868 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -12.408 -0.651 -1.071 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -10.892 -0.711 -1.948 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -11.899 -0.288 -3.984 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -13.270 -1.323 -3.635 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -14.252 0.834 -3.613 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -13.969 0.539 -1.909 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -13.159 2.723 -2.567 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -11.860 1.744 -2.079 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -12.135 2.030 -3.730 1.00 0.00 H new ATOM 733 N PRO B 29 -11.344 -3.196 1.653 1.00 0.00 N ATOM 734 CA PRO B 29 -11.967 -3.065 2.982 1.00 0.00 C ATOM 735 C PRO B 29 -11.987 -1.601 3.427 1.00 0.00 C ATOM 736 O PRO B 29 -12.354 -1.288 4.543 1.00 0.00 O ATOM 737 CB PRO B 29 -11.056 -3.898 3.887 1.00 0.00 C ATOM 738 CG PRO B 29 -9.687 -3.984 3.171 1.00 0.00 C ATOM 739 CD PRO B 29 -9.951 -3.690 1.683 1.00 0.00 C ATOM 0 HA PRO B 29 -13.004 -3.399 3.002 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -10.953 -3.433 4.867 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -11.473 -4.892 4.048 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -8.985 -3.263 3.590 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -9.244 -4.972 3.298 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -9.256 -2.946 1.295 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -9.833 -4.585 1.073 1.00 0.00 H new ATOM 747 N THR B 30 -11.598 -0.702 2.566 1.00 0.00 N ATOM 748 CA THR B 30 -11.598 0.737 2.944 1.00 0.00 C ATOM 749 C THR B 30 -10.588 0.959 4.078 1.00 0.00 C ATOM 750 O THR B 30 -10.334 2.107 4.404 1.00 0.00 O ATOM 751 CB THR B 30 -13.029 1.144 3.368 1.00 0.00 C ATOM 752 OG1 THR B 30 -13.468 2.217 2.548 1.00 0.00 O ATOM 753 CG2 THR B 30 -13.079 1.584 4.838 1.00 0.00 C ATOM 754 OXT THR B 30 -10.086 -0.024 4.597 1.00 0.00 O ATOM 0 H THR B 30 -11.280 -0.902 1.618 1.00 0.00 H new ATOM 0 HA THR B 30 -11.301 1.359 2.100 1.00 0.00 H new ATOM 0 HB THR B 30 -13.678 0.277 3.250 1.00 0.00 H new ATOM 0 HG1 THR B 30 -14.375 2.479 2.810 1.00 0.00 H new ATOM 0 HG21 THR B 30 -14.100 1.862 5.100 1.00 0.00 H new ATOM 0 HG22 THR B 30 -12.752 0.762 5.475 1.00 0.00 H new ATOM 0 HG23 THR B 30 -12.421 2.440 4.984 1.00 0.00 H new TER 762 THR B 30