USER MOD reduce.3.24.130724 H: found=0, std=0, add=356, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 352 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= 1.45 K(o=2.6,f=-0.045) USER MOD Set 1.2: A 15 GLN : amide:sc= 0.769 K(o=2.6,f=-0.55) USER MOD Set 1.3: A 19 TYR OH : rot 30:sc= 0.416 USER MOD Set 2.1: A 12 SER OG : rot 180:sc= 0 USER MOD Set 2.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.0587 USER MOD Single : A 18 ASN : amide:sc= 0.556 K(o=0.56,f=0) USER MOD Single : A 21 ASN : amide:sc= -0.0565 K(o=-0.056,f=-1) USER MOD Single : B 1 PHE N :NH3+ -148:sc= 0.322 (180deg=-0.0903) USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= 0.28 X(o=0.28,f=0) USER MOD Single : B 5 HIS : no HD1:sc=-0.00578 K(o=-0.0058,f=-1.6) USER MOD Single : B 9 SER OG : rot 180:sc= 0.0254 USER MOD Single : B 10 HIS : no HD1:sc= -0.251 X(o=-0.25,f=-0.4) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -1.44 X(o=-1.4,f=-1.5) USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD Single : B 27 THR OG1 : rot 46:sc= 0.1 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.525 3.001 -0.021 1.00 0.00 N ATOM 11 CA ILE A 2 -6.289 2.182 -0.032 1.00 0.00 C ATOM 12 C ILE A 2 -5.769 2.107 -1.476 1.00 0.00 C ATOM 13 O ILE A 2 -5.053 3.010 -1.900 1.00 0.00 O ATOM 14 CB ILE A 2 -6.418 0.831 0.738 1.00 0.00 C ATOM 15 CG1 ILE A 2 -5.221 -0.126 0.552 1.00 0.00 C ATOM 16 CG2 ILE A 2 -7.704 0.026 0.443 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.839 0.479 0.803 1.00 0.00 C ATOM 0 HA ILE A 2 -5.512 2.669 0.558 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.451 1.183 1.769 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -5.352 -0.976 1.222 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -5.247 -0.516 -0.466 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -7.699 -0.895 1.026 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -8.576 0.621 0.713 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -7.746 -0.217 -0.619 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -3.075 -0.281 0.644 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.675 1.309 0.115 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.782 0.842 1.829 1.00 0.00 H new ATOM 29 N VAL A 3 -6.183 1.107 -2.254 1.00 0.00 N ATOM 30 CA VAL A 3 -6.116 1.119 -3.723 1.00 0.00 C ATOM 31 C VAL A 3 -7.276 2.002 -4.205 1.00 0.00 C ATOM 32 O VAL A 3 -8.433 1.773 -3.854 1.00 0.00 O ATOM 33 CB VAL A 3 -6.108 -0.314 -4.302 1.00 0.00 C ATOM 34 CG1 VAL A 3 -7.371 -1.146 -4.008 1.00 0.00 C ATOM 35 CG2 VAL A 3 -5.812 -0.328 -5.805 1.00 0.00 C ATOM 0 H VAL A 3 -6.583 0.247 -1.878 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.180 1.543 -4.088 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.294 -0.801 -3.766 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.268 -2.134 -4.456 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.497 -1.247 -2.930 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -8.243 -0.646 -4.430 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.817 -1.356 -6.167 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.575 0.246 -6.331 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.834 0.116 -5.987 1.00 0.00 H new ATOM 45 N GLU A 4 -6.905 3.092 -4.877 1.00 0.00 N ATOM 46 CA GLU A 4 -7.504 4.429 -4.738 1.00 0.00 C ATOM 47 C GLU A 4 -7.321 4.902 -3.275 1.00 0.00 C ATOM 48 O GLU A 4 -8.067 4.495 -2.384 1.00 0.00 O ATOM 49 CB GLU A 4 -8.974 4.470 -5.207 1.00 0.00 C ATOM 50 CG GLU A 4 -9.475 5.912 -5.346 1.00 0.00 C ATOM 51 CD GLU A 4 -10.949 5.945 -5.777 1.00 0.00 C ATOM 52 OE1 GLU A 4 -11.842 5.910 -4.898 1.00 0.00 O ATOM 53 OE2 GLU A 4 -11.230 6.021 -6.998 1.00 0.00 O1- ATOM 0 H GLU A 4 -6.149 3.072 -5.562 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.988 5.126 -5.399 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.067 3.957 -6.164 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.600 3.932 -4.495 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.359 6.434 -4.396 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.867 6.443 -6.078 1.00 0.00 H new ATOM 60 N GLN A 5 -6.325 5.725 -2.930 1.00 0.00 N ATOM 61 CA GLN A 5 -5.406 6.487 -3.788 1.00 0.00 C ATOM 62 C GLN A 5 -4.478 5.630 -4.659 1.00 0.00 C ATOM 63 O GLN A 5 -4.244 5.984 -5.815 1.00 0.00 O ATOM 64 CB GLN A 5 -4.523 7.380 -2.893 1.00 0.00 C ATOM 65 CG GLN A 5 -5.305 8.435 -2.093 1.00 0.00 C ATOM 66 CD GLN A 5 -4.375 9.314 -1.251 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.132 10.477 -1.551 1.00 0.00 O ATOM 68 NE2 GLN A 5 -3.811 8.799 -0.177 1.00 0.00 N ATOM 0 H GLN A 5 -6.121 5.892 -1.945 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.038 7.056 -4.470 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.972 6.747 -2.198 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.786 7.885 -3.517 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.876 9.062 -2.778 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.024 7.938 -1.442 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -4.003 7.832 0.086 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -3.182 9.367 0.391 1.00 0.00 H new ATOM 77 N CYS A 6 -3.939 4.519 -4.147 1.00 0.00 N ATOM 78 CA CYS A 6 -2.864 3.786 -4.827 1.00 0.00 C ATOM 79 C CYS A 6 -3.347 3.102 -6.116 1.00 0.00 C ATOM 80 O CYS A 6 -4.522 2.767 -6.254 1.00 0.00 O ATOM 81 CB CYS A 6 -2.208 2.785 -3.867 1.00 0.00 C ATOM 82 SG CYS A 6 -1.717 3.421 -2.235 1.00 0.00 S ATOM 0 H CYS A 6 -4.230 4.106 -3.261 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.111 4.513 -5.131 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.899 1.956 -3.715 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -1.322 2.377 -4.354 1.00 0.00 H new ATOM 87 N CYS A 7 -2.464 2.949 -7.102 1.00 0.00 N ATOM 88 CA CYS A 7 -2.705 2.372 -8.444 1.00 0.00 C ATOM 89 C CYS A 7 -3.531 3.291 -9.370 1.00 0.00 C ATOM 90 O CYS A 7 -3.246 3.374 -10.568 1.00 0.00 O ATOM 91 CB CYS A 7 -3.328 0.969 -8.326 1.00 0.00 C ATOM 92 SG CYS A 7 -3.099 -0.083 -9.781 1.00 0.00 S ATOM 0 H CYS A 7 -1.494 3.241 -6.987 1.00 0.00 H new ATOM 0 HA CYS A 7 -1.731 2.280 -8.925 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.898 0.467 -7.460 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.396 1.075 -8.135 1.00 0.00 H new ATOM 97 N THR A 8 -4.499 4.028 -8.807 1.00 0.00 N ATOM 98 CA THR A 8 -5.196 5.166 -9.434 1.00 0.00 C ATOM 99 C THR A 8 -4.258 6.369 -9.529 1.00 0.00 C ATOM 100 O THR A 8 -4.226 7.048 -10.553 1.00 0.00 O ATOM 101 CB THR A 8 -6.463 5.506 -8.634 1.00 0.00 C ATOM 102 OG1 THR A 8 -7.328 4.391 -8.659 1.00 0.00 O ATOM 103 CG2 THR A 8 -7.241 6.685 -9.220 1.00 0.00 C ATOM 0 H THR A 8 -4.834 3.841 -7.862 1.00 0.00 H new ATOM 0 HA THR A 8 -5.496 4.895 -10.446 1.00 0.00 H new ATOM 0 HB THR A 8 -6.138 5.769 -7.627 1.00 0.00 H new ATOM 0 HG1 THR A 8 -8.140 4.595 -8.150 1.00 0.00 H new ATOM 0 HG21 THR A 8 -8.125 6.876 -8.611 1.00 0.00 H new ATOM 0 HG22 THR A 8 -6.607 7.571 -9.228 1.00 0.00 H new ATOM 0 HG23 THR A 8 -7.547 6.449 -10.239 1.00 0.00 H new ATOM 111 N SER A 9 -3.459 6.606 -8.491 1.00 0.00 N ATOM 112 CA SER A 9 -2.394 7.613 -8.443 1.00 0.00 C ATOM 113 C SER A 9 -1.140 7.089 -7.705 1.00 0.00 C ATOM 114 O SER A 9 -1.085 5.931 -7.271 1.00 0.00 O ATOM 115 CB SER A 9 -2.940 8.889 -7.782 1.00 0.00 C ATOM 116 OG SER A 9 -2.097 10.005 -8.048 1.00 0.00 O ATOM 0 H SER A 9 -3.537 6.080 -7.621 1.00 0.00 H new ATOM 0 HA SER A 9 -2.079 7.841 -9.461 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.945 9.092 -8.152 1.00 0.00 H new ATOM 0 HB3 SER A 9 -3.021 8.739 -6.705 1.00 0.00 H new ATOM 0 HG SER A 9 -2.467 10.804 -7.618 1.00 0.00 H new ATOM 122 N ILE A 10 -0.121 7.945 -7.557 1.00 0.00 N ATOM 123 CA ILE A 10 1.128 7.652 -6.833 1.00 0.00 C ATOM 124 C ILE A 10 0.841 7.385 -5.350 1.00 0.00 C ATOM 125 O ILE A 10 0.116 8.147 -4.704 1.00 0.00 O ATOM 126 CB ILE A 10 2.147 8.815 -6.971 1.00 0.00 C ATOM 127 CG1 ILE A 10 2.554 9.116 -8.433 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.407 8.588 -6.106 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.393 8.025 -9.107 1.00 0.00 C ATOM 0 H ILE A 10 -0.141 8.887 -7.947 1.00 0.00 H new ATOM 0 HA ILE A 10 1.565 6.759 -7.279 1.00 0.00 H new ATOM 0 HB ILE A 10 1.619 9.693 -6.600 1.00 0.00 H new ATOM 0 HG12 ILE A 10 1.650 9.274 -9.021 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.115 10.050 -8.454 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.092 9.426 -6.234 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.119 8.511 -5.057 1.00 0.00 H new ATOM 0 HG23 ILE A 10 3.900 7.666 -6.416 1.00 0.00 H new ATOM 0 HD11 ILE A 10 3.629 8.326 -10.128 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.318 7.880 -8.548 1.00 0.00 H new ATOM 0 HD13 ILE A 10 2.830 7.092 -9.125 1.00 0.00 H new ATOM 141 N CYS A 11 1.490 6.360 -4.791 1.00 0.00 N ATOM 142 CA CYS A 11 1.622 6.180 -3.342 1.00 0.00 C ATOM 143 C CYS A 11 3.093 6.187 -2.892 1.00 0.00 C ATOM 144 O CYS A 11 3.988 5.701 -3.587 1.00 0.00 O ATOM 145 CB CYS A 11 0.868 4.921 -2.899 1.00 0.00 C ATOM 146 SG CYS A 11 -0.889 5.244 -2.606 1.00 0.00 S ATOM 0 H CYS A 11 1.942 5.626 -5.335 1.00 0.00 H new ATOM 0 HA CYS A 11 1.162 7.033 -2.842 1.00 0.00 H new ATOM 0 HB2 CYS A 11 0.972 4.150 -3.662 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.321 4.530 -1.988 1.00 0.00 H new ATOM 151 N SER A 12 3.314 6.745 -1.703 1.00 0.00 N ATOM 152 CA SER A 12 4.616 7.042 -1.085 1.00 0.00 C ATOM 153 C SER A 12 4.487 6.907 0.440 1.00 0.00 C ATOM 154 O SER A 12 3.369 6.964 0.957 1.00 0.00 O ATOM 155 CB SER A 12 5.031 8.491 -1.392 1.00 0.00 C ATOM 156 OG SER A 12 5.123 8.751 -2.784 1.00 0.00 O ATOM 0 H SER A 12 2.539 7.022 -1.101 1.00 0.00 H new ATOM 0 HA SER A 12 5.358 6.349 -1.481 1.00 0.00 H new ATOM 0 HB2 SER A 12 4.308 9.174 -0.946 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.994 8.696 -0.924 1.00 0.00 H new ATOM 0 HG SER A 12 5.388 9.684 -2.926 1.00 0.00 H new ATOM 162 N LEU A 13 5.598 6.763 1.173 1.00 0.00 N ATOM 163 CA LEU A 13 5.614 6.417 2.607 1.00 0.00 C ATOM 164 C LEU A 13 4.648 7.219 3.492 1.00 0.00 C ATOM 165 O LEU A 13 3.922 6.642 4.298 1.00 0.00 O ATOM 166 CB LEU A 13 7.068 6.459 3.120 1.00 0.00 C ATOM 167 CG LEU A 13 7.793 7.827 3.061 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.779 8.547 4.420 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.255 7.638 2.628 1.00 0.00 C ATOM 0 H LEU A 13 6.532 6.885 0.781 1.00 0.00 H new ATOM 0 HA LEU A 13 5.222 5.403 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.073 6.117 4.155 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.652 5.741 2.544 1.00 0.00 H new ATOM 0 HG LEU A 13 7.255 8.437 2.335 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.298 9.501 4.332 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.748 8.722 4.728 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.281 7.929 5.164 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.752 8.608 2.591 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.767 6.995 3.345 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.285 7.177 1.641 1.00 0.00 H new ATOM 181 N TYR A 14 4.578 8.535 3.305 1.00 0.00 N ATOM 182 CA TYR A 14 3.739 9.438 4.104 1.00 0.00 C ATOM 183 C TYR A 14 2.231 9.313 3.807 1.00 0.00 C ATOM 184 O TYR A 14 1.401 9.648 4.652 1.00 0.00 O ATOM 185 CB TYR A 14 4.224 10.879 3.872 1.00 0.00 C ATOM 186 CG TYR A 14 4.450 11.251 2.418 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.362 11.640 1.615 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.735 11.140 1.850 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.543 11.879 0.240 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.928 11.396 0.480 1.00 0.00 C ATOM 191 CZ TYR A 14 4.832 11.767 -0.332 1.00 0.00 C ATOM 192 OH TYR A 14 5.019 11.994 -1.663 1.00 0.00 O ATOM 0 H TYR A 14 5.111 9.017 2.581 1.00 0.00 H new ATOM 0 HA TYR A 14 3.847 9.154 5.151 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.493 11.566 4.298 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.156 11.026 4.418 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.383 11.756 2.056 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.574 10.858 2.468 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.699 12.148 -0.378 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.914 11.309 0.048 1.00 0.00 H new ATOM 0 HH TYR A 14 5.966 11.874 -1.885 1.00 0.00 H new ATOM 202 N GLN A 15 1.872 8.814 2.621 1.00 0.00 N ATOM 203 CA GLN A 15 0.496 8.473 2.249 1.00 0.00 C ATOM 204 C GLN A 15 0.176 7.026 2.646 1.00 0.00 C ATOM 205 O GLN A 15 -0.890 6.778 3.203 1.00 0.00 O ATOM 206 CB GLN A 15 0.307 8.692 0.735 1.00 0.00 C ATOM 207 CG GLN A 15 0.152 10.156 0.305 1.00 0.00 C ATOM 208 CD GLN A 15 -1.007 10.900 0.966 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.995 10.332 1.413 1.00 0.00 O ATOM 210 NE2 GLN A 15 -0.916 12.207 1.069 1.00 0.00 N ATOM 0 H GLN A 15 2.545 8.632 1.876 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.197 9.121 2.785 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.162 8.264 0.212 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.574 8.139 0.411 1.00 0.00 H new ATOM 0 HG2 GLN A 15 1.079 10.685 0.527 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.017 10.190 -0.776 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.098 12.692 0.700 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -1.664 12.737 1.517 1.00 0.00 H new ATOM 219 N LEU A 16 1.109 6.087 2.443 1.00 0.00 N ATOM 220 CA LEU A 16 0.986 4.675 2.813 1.00 0.00 C ATOM 221 C LEU A 16 0.777 4.464 4.319 1.00 0.00 C ATOM 222 O LEU A 16 0.065 3.547 4.725 1.00 0.00 O ATOM 223 CB LEU A 16 2.265 3.960 2.351 1.00 0.00 C ATOM 224 CG LEU A 16 2.372 3.735 0.833 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.783 3.235 0.519 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.362 2.702 0.329 1.00 0.00 C ATOM 0 H LEU A 16 2.003 6.300 2.000 1.00 0.00 H new ATOM 0 HA LEU A 16 0.100 4.265 2.327 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.127 4.542 2.679 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.324 2.993 2.851 1.00 0.00 H new ATOM 0 HG LEU A 16 2.159 4.680 0.334 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.880 3.069 -0.554 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.512 3.980 0.838 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.964 2.300 1.049 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.476 2.577 -0.748 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.539 1.748 0.826 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.351 3.044 0.550 1.00 0.00 H new ATOM 238 N GLU A 17 1.364 5.327 5.148 1.00 0.00 N ATOM 239 CA GLU A 17 1.241 5.295 6.608 1.00 0.00 C ATOM 240 C GLU A 17 -0.216 5.422 7.090 1.00 0.00 C ATOM 241 O GLU A 17 -0.576 4.889 8.139 1.00 0.00 O ATOM 242 CB GLU A 17 2.106 6.414 7.204 1.00 0.00 C ATOM 243 CG GLU A 17 2.346 6.225 8.705 1.00 0.00 C ATOM 244 CD GLU A 17 3.301 7.295 9.254 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.840 8.418 9.570 1.00 0.00 O ATOM 246 OE2 GLU A 17 4.517 7.019 9.388 1.00 0.00 O1- ATOM 0 H GLU A 17 1.955 6.089 4.815 1.00 0.00 H new ATOM 0 HA GLU A 17 1.590 4.321 6.952 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.065 6.445 6.686 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.621 7.375 7.034 1.00 0.00 H new ATOM 0 HG2 GLU A 17 1.396 6.274 9.237 1.00 0.00 H new ATOM 0 HG3 GLU A 17 2.762 5.234 8.887 1.00 0.00 H new ATOM 253 N ASN A 18 -1.088 6.062 6.305 1.00 0.00 N ATOM 254 CA ASN A 18 -2.526 6.142 6.597 1.00 0.00 C ATOM 255 C ASN A 18 -3.236 4.772 6.586 1.00 0.00 C ATOM 256 O ASN A 18 -4.329 4.640 7.142 1.00 0.00 O ATOM 257 CB ASN A 18 -3.199 7.097 5.603 1.00 0.00 C ATOM 258 CG ASN A 18 -2.710 8.530 5.763 1.00 0.00 C ATOM 259 OD1 ASN A 18 -3.116 9.258 6.661 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.811 8.963 4.901 1.00 0.00 N ATOM 0 H ASN A 18 -0.818 6.541 5.446 1.00 0.00 H new ATOM 0 HA ASN A 18 -2.621 6.523 7.614 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -3.001 6.759 4.586 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -4.279 7.065 5.745 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.447 9.913 4.978 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.480 8.348 4.157 1.00 0.00 H new ATOM 267 N TYR A 19 -2.618 3.748 5.985 1.00 0.00 N ATOM 268 CA TYR A 19 -3.108 2.364 5.934 1.00 0.00 C ATOM 269 C TYR A 19 -2.280 1.412 6.828 1.00 0.00 C ATOM 270 O TYR A 19 -2.454 0.192 6.788 1.00 0.00 O ATOM 271 CB TYR A 19 -3.141 1.900 4.469 1.00 0.00 C ATOM 272 CG TYR A 19 -3.560 2.974 3.475 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.880 3.464 3.464 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.604 3.531 2.607 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.236 4.510 2.593 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.955 4.566 1.720 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.279 5.059 1.709 1.00 0.00 C ATOM 278 OH TYR A 19 -4.640 6.060 0.856 1.00 0.00 O ATOM 0 H TYR A 19 -1.727 3.865 5.502 1.00 0.00 H new ATOM 0 HA TYR A 19 -4.119 2.335 6.340 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -2.151 1.535 4.194 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.826 1.057 4.384 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.620 3.037 4.125 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.590 3.161 2.621 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.245 4.895 2.600 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.216 4.981 1.051 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.358 6.591 1.260 1.00 0.00 H new ATOM 288 N CYS A 20 -1.365 1.964 7.636 1.00 0.00 N ATOM 289 CA CYS A 20 -0.556 1.223 8.610 1.00 0.00 C ATOM 290 C CYS A 20 -1.360 0.915 9.892 1.00 0.00 C ATOM 291 O CYS A 20 -2.151 1.745 10.348 1.00 0.00 O ATOM 292 CB CYS A 20 0.721 2.028 8.896 1.00 0.00 C ATOM 293 SG CYS A 20 1.903 1.314 10.064 1.00 0.00 S ATOM 0 H CYS A 20 -1.163 2.964 7.629 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.275 0.254 8.198 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.237 2.190 7.950 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.426 3.008 9.271 1.00 0.00 H new ATOM 298 N ASN A 21 -1.166 -0.267 10.487 1.00 0.00 N ATOM 299 CA ASN A 21 -1.876 -0.700 11.701 1.00 0.00 C ATOM 300 C ASN A 21 -1.575 0.206 12.910 1.00 0.00 C ATOM 301 O ASN A 21 -0.470 0.179 13.471 1.00 0.00 O ATOM 302 CB ASN A 21 -1.545 -2.173 12.008 1.00 0.00 C ATOM 303 CG ASN A 21 -2.207 -3.179 11.103 1.00 0.00 C ATOM 304 OD1 ASN A 21 -3.060 -2.896 10.271 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.820 -4.417 11.294 1.00 0.00 N ATOM 0 H ASN A 21 -0.504 -0.960 10.137 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.946 -0.612 11.510 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.465 -2.307 11.946 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.834 -2.387 13.037 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -2.231 -5.171 10.743 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -1.108 -4.627 11.993 1.00 0.00 H new ATOM 313 N PHE B 1 11.144 0.612 -2.317 1.00 0.00 N ATOM 314 CA PHE B 1 10.135 0.135 -3.266 1.00 0.00 C ATOM 315 C PHE B 1 9.804 1.160 -4.368 1.00 0.00 C ATOM 316 O PHE B 1 9.278 0.770 -5.409 1.00 0.00 O ATOM 317 CB PHE B 1 8.879 -0.298 -2.499 1.00 0.00 C ATOM 318 CG PHE B 1 8.262 0.799 -1.661 1.00 0.00 C ATOM 319 CD1 PHE B 1 7.397 1.737 -2.251 1.00 0.00 C ATOM 320 CD2 PHE B 1 8.576 0.893 -0.296 1.00 0.00 C ATOM 321 CE1 PHE B 1 6.831 2.759 -1.468 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.992 1.898 0.494 1.00 0.00 C ATOM 323 CZ PHE B 1 7.117 2.830 -0.093 1.00 0.00 C ATOM 0 H1 PHE B 1 11.707 -0.193 -1.975 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.769 1.296 -2.789 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.673 1.072 -1.512 1.00 0.00 H new ATOM 0 HA PHE B 1 10.553 -0.724 -3.791 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.137 -0.658 -3.211 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.132 -1.137 -1.851 1.00 0.00 H new ATOM 0 HD1 PHE B 1 7.167 1.673 -3.304 1.00 0.00 H new ATOM 0 HD2 PHE B 1 9.267 0.192 0.148 1.00 0.00 H new ATOM 0 HE1 PHE B 1 6.177 3.489 -1.922 1.00 0.00 H new ATOM 0 HE2 PHE B 1 8.214 1.955 1.549 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.664 3.601 0.513 1.00 0.00 H new ATOM 333 N VAL B 2 10.124 2.438 -4.132 1.00 0.00 N ATOM 334 CA VAL B 2 10.050 3.598 -5.052 1.00 0.00 C ATOM 335 C VAL B 2 8.606 4.097 -5.242 1.00 0.00 C ATOM 336 O VAL B 2 7.699 3.313 -5.526 1.00 0.00 O ATOM 337 CB VAL B 2 10.726 3.338 -6.428 1.00 0.00 C ATOM 338 CG1 VAL B 2 10.812 4.626 -7.267 1.00 0.00 C ATOM 339 CG2 VAL B 2 12.158 2.792 -6.268 1.00 0.00 C ATOM 0 H VAL B 2 10.472 2.720 -3.216 1.00 0.00 H new ATOM 0 HA VAL B 2 10.622 4.387 -4.563 1.00 0.00 H new ATOM 0 HB VAL B 2 10.101 2.601 -6.932 1.00 0.00 H new ATOM 0 HG11 VAL B 2 11.290 4.407 -8.222 1.00 0.00 H new ATOM 0 HG12 VAL B 2 9.808 5.013 -7.444 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.399 5.371 -6.730 1.00 0.00 H new ATOM 0 HG21 VAL B 2 12.595 2.624 -7.252 1.00 0.00 H new ATOM 0 HG22 VAL B 2 12.764 3.514 -5.721 1.00 0.00 H new ATOM 0 HG23 VAL B 2 12.129 1.851 -5.718 1.00 0.00 H new ATOM 349 N ASN B 3 8.402 5.418 -5.134 1.00 0.00 N ATOM 350 CA ASN B 3 7.122 6.086 -5.420 1.00 0.00 C ATOM 351 C ASN B 3 6.646 5.830 -6.860 1.00 0.00 C ATOM 352 O ASN B 3 7.375 6.052 -7.828 1.00 0.00 O ATOM 353 CB ASN B 3 7.190 7.587 -5.084 1.00 0.00 C ATOM 354 CG ASN B 3 8.190 8.390 -5.914 1.00 0.00 C ATOM 355 OD1 ASN B 3 7.866 8.926 -6.968 1.00 0.00 O ATOM 356 ND2 ASN B 3 9.426 8.521 -5.459 1.00 0.00 N ATOM 0 H ASN B 3 9.134 6.064 -4.840 1.00 0.00 H new ATOM 0 HA ASN B 3 6.369 5.644 -4.767 1.00 0.00 H new ATOM 0 HB2 ASN B 3 6.199 8.019 -5.219 1.00 0.00 H new ATOM 0 HB3 ASN B 3 7.445 7.697 -4.030 1.00 0.00 H new ATOM 0 HD21 ASN B 3 10.108 9.067 -5.985 1.00 0.00 H new ATOM 0 HD22 ASN B 3 9.697 8.076 -4.582 1.00 0.00 H new ATOM 363 N GLN B 4 5.412 5.340 -6.989 1.00 0.00 N ATOM 364 CA GLN B 4 4.799 4.882 -8.238 1.00 0.00 C ATOM 365 C GLN B 4 3.309 4.598 -8.015 1.00 0.00 C ATOM 366 O GLN B 4 2.805 4.687 -6.893 1.00 0.00 O ATOM 367 CB GLN B 4 5.547 3.653 -8.805 1.00 0.00 C ATOM 368 CG GLN B 4 5.390 2.381 -7.958 1.00 0.00 C ATOM 369 CD GLN B 4 6.370 1.303 -8.414 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.129 0.561 -9.358 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.529 1.203 -7.797 1.00 0.00 N ATOM 0 H GLN B 4 4.784 5.247 -6.190 1.00 0.00 H new ATOM 0 HA GLN B 4 4.881 5.671 -8.985 1.00 0.00 H new ATOM 0 HB2 GLN B 4 5.184 3.453 -9.813 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.607 3.893 -8.889 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.562 2.615 -6.907 1.00 0.00 H new ATOM 0 HG3 GLN B 4 4.369 2.008 -8.039 1.00 0.00 H new ATOM 0 HE21 GLN B 4 7.742 1.815 -7.009 1.00 0.00 H new ATOM 0 HE22 GLN B 4 8.214 0.513 -8.107 1.00 0.00 H new ATOM 380 N HIS B 5 2.603 4.220 -9.080 1.00 0.00 N ATOM 381 CA HIS B 5 1.199 3.799 -9.050 1.00 0.00 C ATOM 382 C HIS B 5 1.051 2.372 -8.467 1.00 0.00 C ATOM 383 O HIS B 5 0.675 1.428 -9.168 1.00 0.00 O ATOM 384 CB HIS B 5 0.615 3.954 -10.466 1.00 0.00 C ATOM 385 CG HIS B 5 0.708 5.357 -11.009 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.169 6.402 -10.711 1.00 0.00 N ATOM 387 CD2 HIS B 5 1.667 5.817 -11.865 1.00 0.00 C ATOM 388 CE1 HIS B 5 0.288 7.466 -11.390 1.00 0.00 C ATOM 389 NE2 HIS B 5 1.389 7.146 -12.094 1.00 0.00 N ATOM 0 H HIS B 5 3.003 4.197 -10.018 1.00 0.00 H new ATOM 0 HA HIS B 5 0.623 4.435 -8.378 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.138 3.277 -11.141 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -0.431 3.647 -10.454 1.00 0.00 H new ATOM 0 HD2 HIS B 5 2.485 5.249 -12.282 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -0.166 8.446 -11.373 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.923 7.777 -12.692 1.00 0.00 H new ATOM 397 N LEU B 6 1.396 2.213 -7.182 1.00 0.00 N ATOM 398 CA LEU B 6 1.462 0.933 -6.462 1.00 0.00 C ATOM 399 C LEU B 6 0.141 0.158 -6.527 1.00 0.00 C ATOM 400 O LEU B 6 -0.892 0.641 -6.073 1.00 0.00 O ATOM 401 CB LEU B 6 1.837 1.186 -4.990 1.00 0.00 C ATOM 402 CG LEU B 6 3.271 1.682 -4.731 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.411 1.978 -3.238 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.313 0.624 -5.103 1.00 0.00 C ATOM 0 H LEU B 6 1.647 3.005 -6.591 1.00 0.00 H new ATOM 0 HA LEU B 6 2.224 0.325 -6.949 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.142 1.918 -4.580 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.689 0.260 -4.434 1.00 0.00 H new ATOM 0 HG LEU B 6 3.443 2.568 -5.342 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.421 2.332 -3.030 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.692 2.745 -2.950 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.220 1.069 -2.667 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.312 1.012 -4.906 1.00 0.00 H new ATOM 0 HD22 LEU B 6 4.148 -0.274 -4.507 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.221 0.379 -6.161 1.00 0.00 H new ATOM 416 N CYS B 7 0.204 -1.069 -7.038 1.00 0.00 N ATOM 417 CA CYS B 7 -0.916 -2.020 -7.130 1.00 0.00 C ATOM 418 C CYS B 7 -0.526 -3.346 -6.452 1.00 0.00 C ATOM 419 O CYS B 7 0.577 -3.452 -5.914 1.00 0.00 O ATOM 420 CB CYS B 7 -1.275 -2.216 -8.617 1.00 0.00 C ATOM 421 SG CYS B 7 -3.028 -1.980 -9.027 1.00 0.00 S ATOM 0 H CYS B 7 1.071 -1.450 -7.417 1.00 0.00 H new ATOM 0 HA CYS B 7 -1.794 -1.635 -6.612 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.683 -1.521 -9.212 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.981 -3.222 -8.916 1.00 0.00 H new ATOM 426 N GLY B 8 -1.376 -4.377 -6.483 1.00 0.00 N ATOM 427 CA GLY B 8 -1.005 -5.706 -5.972 1.00 0.00 C ATOM 428 C GLY B 8 0.053 -6.370 -6.871 1.00 0.00 C ATOM 429 O GLY B 8 -0.102 -6.377 -8.090 1.00 0.00 O ATOM 0 H GLY B 8 -2.324 -4.320 -6.855 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -0.618 -5.614 -4.957 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -1.891 -6.339 -5.919 1.00 0.00 H new ATOM 433 N SER B 9 1.135 -6.954 -6.353 1.00 0.00 N ATOM 434 CA SER B 9 1.541 -7.086 -4.941 1.00 0.00 C ATOM 435 C SER B 9 2.389 -5.915 -4.399 1.00 0.00 C ATOM 436 O SER B 9 2.516 -5.773 -3.184 1.00 0.00 O ATOM 437 CB SER B 9 2.333 -8.396 -4.790 1.00 0.00 C ATOM 438 OG SER B 9 3.410 -8.471 -5.722 1.00 0.00 O ATOM 0 H SER B 9 1.821 -7.392 -6.968 1.00 0.00 H new ATOM 0 HA SER B 9 0.625 -7.082 -4.351 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.724 -8.470 -3.775 1.00 0.00 H new ATOM 0 HB3 SER B 9 1.665 -9.244 -4.937 1.00 0.00 H new ATOM 0 HG SER B 9 3.893 -9.315 -5.597 1.00 0.00 H new ATOM 444 N HIS B 10 2.945 -5.044 -5.251 1.00 0.00 N ATOM 445 CA HIS B 10 3.861 -3.946 -4.895 1.00 0.00 C ATOM 446 C HIS B 10 3.404 -3.091 -3.691 1.00 0.00 C ATOM 447 O HIS B 10 4.213 -2.724 -2.841 1.00 0.00 O ATOM 448 CB HIS B 10 4.055 -3.055 -6.139 1.00 0.00 C ATOM 449 CG HIS B 10 5.482 -2.627 -6.352 1.00 0.00 C ATOM 450 ND1 HIS B 10 6.228 -2.822 -7.516 1.00 0.00 N ATOM 451 CD2 HIS B 10 6.242 -1.950 -5.448 1.00 0.00 C ATOM 452 CE1 HIS B 10 7.417 -2.242 -7.283 1.00 0.00 C ATOM 453 NE2 HIS B 10 7.455 -1.701 -6.051 1.00 0.00 N ATOM 0 H HIS B 10 2.762 -5.085 -6.254 1.00 0.00 H new ATOM 0 HA HIS B 10 4.798 -4.403 -4.576 1.00 0.00 H new ATOM 0 HB2 HIS B 10 3.710 -3.595 -7.021 1.00 0.00 H new ATOM 0 HB3 HIS B 10 3.428 -2.168 -6.043 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.950 -1.663 -4.449 1.00 0.00 H new ATOM 0 HE1 HIS B 10 8.233 -2.214 -7.990 1.00 0.00 H new ATOM 0 HE2 HIS B 10 8.240 -1.198 -5.638 1.00 0.00 H new ATOM 461 N LEU B 11 2.100 -2.818 -3.586 1.00 0.00 N ATOM 462 CA LEU B 11 1.466 -2.077 -2.489 1.00 0.00 C ATOM 463 C LEU B 11 1.604 -2.825 -1.140 1.00 0.00 C ATOM 464 O LEU B 11 1.826 -2.188 -0.116 1.00 0.00 O ATOM 465 CB LEU B 11 -0.003 -1.808 -2.903 1.00 0.00 C ATOM 466 CG LEU B 11 -0.686 -0.523 -2.385 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.189 -0.595 -2.693 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.498 -0.262 -0.890 1.00 0.00 C ATOM 0 H LEU B 11 1.428 -3.119 -4.292 1.00 0.00 H new ATOM 0 HA LEU B 11 1.966 -1.123 -2.321 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.044 -1.790 -3.992 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -0.602 -2.658 -2.576 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.202 0.306 -2.902 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.678 0.309 -2.330 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.336 -0.680 -3.770 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -2.621 -1.465 -2.198 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.010 0.660 -0.614 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -0.914 -1.093 -0.320 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.565 -0.166 -0.668 1.00 0.00 H new ATOM 480 N VAL B 12 1.577 -4.164 -1.129 1.00 0.00 N ATOM 481 CA VAL B 12 1.800 -4.997 0.077 1.00 0.00 C ATOM 482 C VAL B 12 3.253 -4.886 0.542 1.00 0.00 C ATOM 483 O VAL B 12 3.509 -4.708 1.731 1.00 0.00 O ATOM 484 CB VAL B 12 1.492 -6.501 -0.178 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.667 -7.392 1.066 1.00 0.00 C ATOM 486 CG2 VAL B 12 0.075 -6.715 -0.726 1.00 0.00 C ATOM 0 H VAL B 12 1.397 -4.715 -1.968 1.00 0.00 H new ATOM 0 HA VAL B 12 1.118 -4.621 0.840 1.00 0.00 H new ATOM 0 HB VAL B 12 2.232 -6.801 -0.920 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.434 -8.425 0.809 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.697 -7.328 1.417 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.994 -7.054 1.854 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -0.095 -7.779 -0.889 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -0.653 -6.336 -0.009 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.034 -6.182 -1.670 1.00 0.00 H new ATOM 496 N GLU B 13 4.191 -4.968 -0.405 1.00 0.00 N ATOM 497 CA GLU B 13 5.631 -4.836 -0.156 1.00 0.00 C ATOM 498 C GLU B 13 5.963 -3.441 0.396 1.00 0.00 C ATOM 499 O GLU B 13 6.675 -3.314 1.391 1.00 0.00 O ATOM 500 CB GLU B 13 6.426 -5.079 -1.453 1.00 0.00 C ATOM 501 CG GLU B 13 6.157 -6.427 -2.135 1.00 0.00 C ATOM 502 CD GLU B 13 6.616 -7.616 -1.276 1.00 0.00 C ATOM 503 OE1 GLU B 13 7.837 -7.900 -1.236 1.00 0.00 O ATOM 504 OE2 GLU B 13 5.761 -8.286 -0.652 1.00 0.00 O1- ATOM 0 H GLU B 13 3.967 -5.131 -1.387 1.00 0.00 H new ATOM 0 HA GLU B 13 5.914 -5.585 0.584 1.00 0.00 H new ATOM 0 HB2 GLU B 13 6.196 -4.280 -2.158 1.00 0.00 H new ATOM 0 HB3 GLU B 13 7.490 -5.009 -1.228 1.00 0.00 H new ATOM 0 HG2 GLU B 13 5.091 -6.521 -2.342 1.00 0.00 H new ATOM 0 HG3 GLU B 13 6.672 -6.455 -3.095 1.00 0.00 H new ATOM 511 N ALA B 14 5.397 -2.396 -0.215 1.00 0.00 N ATOM 512 CA ALA B 14 5.528 -1.011 0.216 1.00 0.00 C ATOM 513 C ALA B 14 4.958 -0.790 1.623 1.00 0.00 C ATOM 514 O ALA B 14 5.658 -0.266 2.494 1.00 0.00 O ATOM 515 CB ALA B 14 4.823 -0.136 -0.823 1.00 0.00 C ATOM 0 H ALA B 14 4.818 -2.499 -1.048 1.00 0.00 H new ATOM 0 HA ALA B 14 6.582 -0.742 0.282 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.902 0.911 -0.531 1.00 0.00 H new ATOM 0 HB2 ALA B 14 5.292 -0.277 -1.797 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.772 -0.418 -0.883 1.00 0.00 H new ATOM 521 N LEU B 15 3.717 -1.230 1.878 1.00 0.00 N ATOM 522 CA LEU B 15 3.109 -1.124 3.202 1.00 0.00 C ATOM 523 C LEU B 15 3.912 -1.875 4.261 1.00 0.00 C ATOM 524 O LEU B 15 4.072 -1.353 5.358 1.00 0.00 O ATOM 525 CB LEU B 15 1.652 -1.605 3.192 1.00 0.00 C ATOM 526 CG LEU B 15 0.633 -0.622 2.610 1.00 0.00 C ATOM 527 CD1 LEU B 15 -0.737 -1.298 2.533 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.488 0.643 3.466 1.00 0.00 C ATOM 0 H LEU B 15 3.116 -1.664 1.177 1.00 0.00 H new ATOM 0 HA LEU B 15 3.118 -0.066 3.466 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.599 -2.534 2.624 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.359 -1.840 4.215 1.00 0.00 H new ATOM 0 HG LEU B 15 0.994 -0.333 1.623 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.464 -0.600 2.119 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.673 -2.178 1.893 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.051 -1.599 3.533 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.246 1.308 3.011 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.157 0.369 4.468 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.450 1.152 3.528 1.00 0.00 H new ATOM 540 N TYR B 16 4.484 -3.038 3.951 1.00 0.00 N ATOM 541 CA TYR B 16 5.392 -3.729 4.868 1.00 0.00 C ATOM 542 C TYR B 16 6.691 -2.936 5.122 1.00 0.00 C ATOM 543 O TYR B 16 7.127 -2.839 6.269 1.00 0.00 O ATOM 544 CB TYR B 16 5.680 -5.140 4.338 1.00 0.00 C ATOM 545 CG TYR B 16 6.853 -5.786 5.046 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.744 -6.147 6.403 1.00 0.00 C ATOM 547 CD2 TYR B 16 8.095 -5.879 4.390 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.878 -6.592 7.107 1.00 0.00 C ATOM 549 CE2 TYR B 16 9.233 -6.320 5.087 1.00 0.00 C ATOM 550 CZ TYR B 16 9.129 -6.680 6.451 1.00 0.00 C ATOM 551 OH TYR B 16 10.237 -7.093 7.128 1.00 0.00 O ATOM 0 H TYR B 16 4.334 -3.524 3.067 1.00 0.00 H new ATOM 0 HA TYR B 16 4.900 -3.809 5.838 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.794 -5.762 4.464 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.885 -5.090 3.269 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.789 -6.082 6.904 1.00 0.00 H new ATOM 0 HD2 TYR B 16 8.174 -5.610 3.347 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.794 -6.866 8.148 1.00 0.00 H new ATOM 0 HE2 TYR B 16 10.185 -6.384 4.582 1.00 0.00 H new ATOM 0 HH TYR B 16 11.008 -7.095 6.523 1.00 0.00 H new ATOM 561 N LEU B 17 7.292 -2.320 4.095 1.00 0.00 N ATOM 562 CA LEU B 17 8.493 -1.485 4.250 1.00 0.00 C ATOM 563 C LEU B 17 8.220 -0.220 5.085 1.00 0.00 C ATOM 564 O LEU B 17 9.055 0.158 5.907 1.00 0.00 O ATOM 565 CB LEU B 17 9.067 -1.144 2.855 1.00 0.00 C ATOM 566 CG LEU B 17 10.348 -1.902 2.448 1.00 0.00 C ATOM 567 CD1 LEU B 17 11.547 -1.502 3.321 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.165 -3.426 2.467 1.00 0.00 C ATOM 0 H LEU B 17 6.960 -2.386 3.133 1.00 0.00 H new ATOM 0 HA LEU B 17 9.238 -2.053 4.807 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.298 -1.343 2.109 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.275 -0.075 2.821 1.00 0.00 H new ATOM 0 HG LEU B 17 10.554 -1.608 1.419 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.430 -2.057 3.003 1.00 0.00 H new ATOM 0 HD12 LEU B 17 11.733 -0.433 3.216 1.00 0.00 H new ATOM 0 HD13 LEU B 17 11.330 -1.731 4.364 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.097 -3.908 2.172 1.00 0.00 H new ATOM 0 HD22 LEU B 17 9.892 -3.747 3.472 1.00 0.00 H new ATOM 0 HD23 LEU B 17 9.375 -3.706 1.770 1.00 0.00 H new ATOM 580 N VAL B 18 7.054 0.406 4.910 1.00 0.00 N ATOM 581 CA VAL B 18 6.613 1.591 5.679 1.00 0.00 C ATOM 582 C VAL B 18 6.231 1.220 7.121 1.00 0.00 C ATOM 583 O VAL B 18 6.710 1.831 8.075 1.00 0.00 O ATOM 584 CB VAL B 18 5.417 2.276 4.976 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.781 3.427 5.776 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.877 2.843 3.629 1.00 0.00 C ATOM 0 H VAL B 18 6.369 0.103 4.217 1.00 0.00 H new ATOM 0 HA VAL B 18 7.452 2.286 5.721 1.00 0.00 H new ATOM 0 HB VAL B 18 4.659 1.501 4.867 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.951 3.849 5.209 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.413 3.048 6.729 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.528 4.200 5.957 1.00 0.00 H new ATOM 0 HG21 VAL B 18 5.036 3.326 3.131 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.670 3.573 3.793 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.253 2.034 3.003 1.00 0.00 H new ATOM 596 N CYS B 19 5.350 0.229 7.271 1.00 0.00 N ATOM 597 CA CYS B 19 4.688 -0.126 8.539 1.00 0.00 C ATOM 598 C CYS B 19 5.470 -1.113 9.430 1.00 0.00 C ATOM 599 O CYS B 19 5.226 -1.187 10.637 1.00 0.00 O ATOM 600 CB CYS B 19 3.303 -0.691 8.193 1.00 0.00 C ATOM 601 SG CYS B 19 2.081 -0.638 9.521 1.00 0.00 S ATOM 0 H CYS B 19 5.066 -0.369 6.495 1.00 0.00 H new ATOM 0 HA CYS B 19 4.624 0.781 9.140 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.909 -0.139 7.339 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.423 -1.727 7.875 1.00 0.00 H new ATOM 606 N GLY B 20 6.417 -1.868 8.866 1.00 0.00 N ATOM 607 CA GLY B 20 7.270 -2.826 9.584 1.00 0.00 C ATOM 608 C GLY B 20 6.606 -4.181 9.852 1.00 0.00 C ATOM 609 O GLY B 20 5.541 -4.500 9.318 1.00 0.00 O ATOM 0 H GLY B 20 6.619 -1.830 7.867 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.180 -2.988 9.007 1.00 0.00 H new ATOM 0 HA3 GLY B 20 7.570 -2.386 10.535 1.00 0.00 H new ATOM 613 N GLU B 21 7.250 -4.985 10.704 1.00 0.00 N ATOM 614 CA GLU B 21 6.879 -6.381 11.008 1.00 0.00 C ATOM 615 C GLU B 21 5.505 -6.544 11.686 1.00 0.00 C ATOM 616 O GLU B 21 4.938 -7.640 11.660 1.00 0.00 O ATOM 617 CB GLU B 21 7.967 -7.028 11.883 1.00 0.00 C ATOM 618 CG GLU B 21 9.314 -7.159 11.158 1.00 0.00 C ATOM 619 CD GLU B 21 10.351 -7.860 12.050 1.00 0.00 C ATOM 620 OE1 GLU B 21 11.047 -7.170 12.832 1.00 0.00 O ATOM 621 OE2 GLU B 21 10.480 -9.106 11.974 1.00 0.00 O1- ATOM 0 H GLU B 21 8.073 -4.676 11.222 1.00 0.00 H new ATOM 0 HA GLU B 21 6.799 -6.884 10.045 1.00 0.00 H new ATOM 0 HB2 GLU B 21 8.102 -6.433 12.786 1.00 0.00 H new ATOM 0 HB3 GLU B 21 7.632 -8.016 12.199 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.181 -7.723 10.235 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.678 -6.171 10.878 1.00 0.00 H new ATOM 628 N ARG B 22 4.944 -5.468 12.256 1.00 0.00 N ATOM 629 CA ARG B 22 3.596 -5.466 12.853 1.00 0.00 C ATOM 630 C ARG B 22 2.446 -5.469 11.821 1.00 0.00 C ATOM 631 O ARG B 22 1.281 -5.605 12.205 1.00 0.00 O ATOM 632 CB ARG B 22 3.474 -4.372 13.934 1.00 0.00 C ATOM 633 CG ARG B 22 3.719 -2.908 13.526 1.00 0.00 C ATOM 634 CD ARG B 22 2.638 -2.307 12.612 1.00 0.00 C ATOM 635 NE ARG B 22 2.184 -0.978 13.069 1.00 0.00 N ATOM 636 CZ ARG B 22 2.885 0.143 13.184 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.135 0.250 12.792 1.00 0.00 N1+ ATOM 638 NH2 ARG B 22 2.304 1.198 13.711 1.00 0.00 N ATOM 0 H ARG B 22 5.415 -4.566 12.317 1.00 0.00 H new ATOM 0 HA ARG B 22 3.472 -6.424 13.358 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.472 -4.435 14.358 1.00 0.00 H new ATOM 0 HB3 ARG B 22 4.174 -4.615 14.733 1.00 0.00 H new ATOM 0 HG2 ARG B 22 3.792 -2.301 14.428 1.00 0.00 H new ATOM 0 HG3 ARG B 22 4.682 -2.842 13.019 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.029 -2.225 11.598 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.785 -2.984 12.570 1.00 0.00 H new ATOM 0 HE ARG B 22 1.200 -0.913 13.331 1.00 0.00 H new ATOM 0 HH11 ARG B 22 4.610 -0.552 12.377 1.00 0.00 H new ATOM 0 HH12 ARG B 22 4.630 1.135 12.903 1.00 0.00 H new ATOM 0 HH21 ARG B 22 1.334 1.144 14.022 1.00 0.00 H new ATOM 0 HH22 ARG B 22 2.823 2.070 13.809 1.00 0.00 H new ATOM 652 N GLY B 23 2.758 -5.353 10.523 1.00 0.00 N ATOM 653 CA GLY B 23 1.831 -5.601 9.409 1.00 0.00 C ATOM 654 C GLY B 23 0.827 -4.478 9.151 1.00 0.00 C ATOM 655 O GLY B 23 0.829 -3.442 9.811 1.00 0.00 O ATOM 0 H GLY B 23 3.688 -5.076 10.210 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.411 -5.767 8.501 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.282 -6.521 9.609 1.00 0.00 H new ATOM 659 N HIS B 24 -0.043 -4.708 8.168 1.00 0.00 N ATOM 660 CA HIS B 24 -1.044 -3.761 7.658 1.00 0.00 C ATOM 661 C HIS B 24 -2.362 -4.467 7.259 1.00 0.00 C ATOM 662 O HIS B 24 -2.381 -5.679 7.020 1.00 0.00 O ATOM 663 CB HIS B 24 -0.429 -2.991 6.481 1.00 0.00 C ATOM 664 CG HIS B 24 0.067 -3.876 5.367 1.00 0.00 C ATOM 665 ND1 HIS B 24 -0.714 -4.388 4.331 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.373 -4.206 5.148 1.00 0.00 C ATOM 667 CE1 HIS B 24 0.148 -4.995 3.500 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.406 -4.920 3.972 1.00 0.00 N ATOM 0 H HIS B 24 -0.073 -5.603 7.679 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.313 -3.061 8.449 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.173 -2.302 6.081 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.400 -2.386 6.848 1.00 0.00 H new ATOM 0 HD2 HIS B 24 2.216 -3.956 5.775 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.131 -5.479 2.576 1.00 0.00 H new ATOM 0 HE2 HIS B 24 2.236 -5.321 3.536 1.00 0.00 H new ATOM 676 N PHE B 25 -3.469 -3.715 7.192 1.00 0.00 N ATOM 677 CA PHE B 25 -4.814 -4.268 6.977 1.00 0.00 C ATOM 678 C PHE B 25 -5.197 -4.483 5.498 1.00 0.00 C ATOM 679 O PHE B 25 -6.225 -5.102 5.223 1.00 0.00 O ATOM 680 CB PHE B 25 -5.843 -3.396 7.717 1.00 0.00 C ATOM 681 CG PHE B 25 -5.964 -1.950 7.261 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.649 -1.630 6.071 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.443 -0.913 8.061 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.806 -0.288 5.682 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.619 0.430 7.681 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.301 0.743 6.493 1.00 0.00 C ATOM 0 H PHE B 25 -3.457 -2.699 7.286 1.00 0.00 H new ATOM 0 HA PHE B 25 -4.811 -5.276 7.393 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.821 -3.867 7.620 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.592 -3.399 8.778 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.055 -2.419 5.456 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.907 -1.150 8.968 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.315 -0.049 4.760 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -5.229 1.222 8.303 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.437 1.775 6.203 1.00 0.00 H new ATOM 696 N TYR B 26 -4.400 -3.991 4.540 1.00 0.00 N ATOM 697 CA TYR B 26 -4.706 -4.085 3.104 1.00 0.00 C ATOM 698 C TYR B 26 -4.738 -5.531 2.569 1.00 0.00 C ATOM 699 O TYR B 26 -5.606 -5.835 1.746 1.00 0.00 O ATOM 700 CB TYR B 26 -3.676 -3.253 2.320 1.00 0.00 C ATOM 701 CG TYR B 26 -3.636 -3.505 0.818 1.00 0.00 C ATOM 702 CD1 TYR B 26 -4.808 -3.437 0.033 1.00 0.00 C ATOM 703 CD2 TYR B 26 -2.421 -3.873 0.210 1.00 0.00 C ATOM 704 CE1 TYR B 26 -4.769 -3.742 -1.342 1.00 0.00 C ATOM 705 CE2 TYR B 26 -2.373 -4.161 -1.164 1.00 0.00 C ATOM 706 CZ TYR B 26 -3.545 -4.099 -1.949 1.00 0.00 C ATOM 707 OH TYR B 26 -3.484 -4.388 -3.279 1.00 0.00 O ATOM 0 H TYR B 26 -3.521 -3.514 4.739 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.713 -3.693 2.963 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.885 -2.196 2.488 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -2.686 -3.452 2.731 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.743 -3.149 0.491 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -1.521 -3.934 0.803 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.674 -3.703 -1.931 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.434 -4.432 -1.623 1.00 0.00 H new ATOM 0 HH TYR B 26 -2.562 -4.612 -3.523 1.00 0.00 H new ATOM 717 N THR B 27 -3.797 -6.378 3.024 1.00 0.00 N ATOM 718 CA THR B 27 -3.450 -7.737 2.535 1.00 0.00 C ATOM 719 C THR B 27 -4.516 -8.361 1.605 1.00 0.00 C ATOM 720 O THR B 27 -5.501 -8.915 2.110 1.00 0.00 O ATOM 721 CB THR B 27 -3.107 -8.668 3.712 1.00 0.00 C ATOM 722 OG1 THR B 27 -4.116 -8.616 4.697 1.00 0.00 O ATOM 723 CG2 THR B 27 -1.780 -8.273 4.368 1.00 0.00 C ATOM 0 H THR B 27 -3.205 -6.112 3.811 1.00 0.00 H new ATOM 0 HA THR B 27 -2.564 -7.619 1.912 1.00 0.00 H new ATOM 0 HB THR B 27 -3.027 -9.677 3.306 1.00 0.00 H new ATOM 0 HG1 THR B 27 -4.995 -8.674 4.268 1.00 0.00 H new ATOM 0 HG21 THR B 27 -1.567 -8.950 5.195 1.00 0.00 H new ATOM 0 HG22 THR B 27 -0.978 -8.335 3.633 1.00 0.00 H new ATOM 0 HG23 THR B 27 -1.849 -7.252 4.744 1.00 0.00 H new ATOM 731 N PRO B 28 -4.366 -8.235 0.266 1.00 0.00 N ATOM 732 CA PRO B 28 -5.436 -8.477 -0.699 1.00 0.00 C ATOM 733 C PRO B 28 -5.725 -9.971 -0.887 1.00 0.00 C ATOM 734 O PRO B 28 -4.882 -10.828 -0.616 1.00 0.00 O ATOM 735 CB PRO B 28 -4.972 -7.827 -2.008 1.00 0.00 C ATOM 736 CG PRO B 28 -3.451 -7.902 -1.915 1.00 0.00 C ATOM 737 CD PRO B 28 -3.202 -7.700 -0.423 1.00 0.00 C ATOM 0 HA PRO B 28 -6.376 -8.050 -0.348 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.349 -8.363 -2.879 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -5.320 -6.797 -2.092 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.070 -8.862 -2.264 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -2.969 -7.130 -2.515 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -2.294 -8.215 -0.108 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -3.066 -6.643 -0.192 1.00 0.00 H new