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 12 SER OG : rot 180:sc= 0.584 USER MOD Set 1.2: A 14 TYR OH : rot 180:sc= 0 USER MOD Set 1.3: B 3 ASN : amide:sc= 0.546 X(o=1.1,f=0.92) USER MOD Single : A 5 GLN : amide:sc= -0.0602 X(o=-0.06,f=-0.49) USER MOD Single : A 8 THR OG1 : rot 41:sc= 0.00683 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.18 X(o=-0.18,f=-0.21) USER MOD Single : A 18 ASN : amide:sc= 0.687 K(o=0.69,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= 0.14 K(o=0.14,f=-0.85) USER MOD Single : B 1 PHE N :NH3+ -149:sc= 0.762 (180deg=0.0413) USER MOD Single : B 4 GLN : amide:sc= 0.772 K(o=0.77,f=0) USER MOD Single : B 5 HIS : no HD1:sc= -0.335 K(o=-0.34,f=-2.9) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.108 X(o=-0.11,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 24 HIS : no HD1:sc= -0.961 X(o=-0.96,f=-0.8) USER MOD Single : B 26 TYR OH : rot 151:sc= 0 USER MOD Single : B 27 THR OG1 : rot 45:sc= 0.139 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -7.716 3.149 -0.395 1.00 0.00 N ATOM 11 CA ILE A 2 -6.313 2.772 -0.719 1.00 0.00 C ATOM 12 C ILE A 2 -5.989 2.429 -2.189 1.00 0.00 C ATOM 13 O ILE A 2 -5.375 3.248 -2.870 1.00 0.00 O ATOM 14 CB ILE A 2 -5.762 1.776 0.336 1.00 0.00 C ATOM 15 CG1 ILE A 2 -4.222 1.723 0.244 1.00 0.00 C ATOM 16 CG2 ILE A 2 -6.392 0.371 0.297 1.00 0.00 C ATOM 17 CD1 ILE A 2 -3.578 0.805 1.285 1.00 0.00 C ATOM 0 HA ILE A 2 -5.741 3.696 -0.636 1.00 0.00 H new ATOM 0 HB ILE A 2 -6.060 2.164 1.310 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.937 1.385 -0.752 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.824 2.731 0.364 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -5.942 -0.251 1.071 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -7.465 0.448 0.472 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -6.215 -0.080 -0.679 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -2.495 0.817 1.161 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -3.832 1.155 2.286 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.947 -0.212 1.151 1.00 0.00 H new ATOM 29 N VAL A 3 -6.409 1.273 -2.705 1.00 0.00 N ATOM 30 CA VAL A 3 -6.222 0.852 -4.111 1.00 0.00 C ATOM 31 C VAL A 3 -6.861 1.864 -5.074 1.00 0.00 C ATOM 32 O VAL A 3 -6.295 2.155 -6.125 1.00 0.00 O ATOM 33 CB VAL A 3 -6.824 -0.552 -4.379 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.485 -1.069 -5.787 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.325 -1.593 -3.366 1.00 0.00 C ATOM 0 H VAL A 3 -6.904 0.577 -2.147 1.00 0.00 H new ATOM 0 HA VAL A 3 -5.147 0.808 -4.285 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.902 -0.426 -4.283 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.928 -2.055 -5.929 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.884 -0.381 -6.533 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.403 -1.138 -5.899 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.771 -2.562 -3.590 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.240 -1.670 -3.428 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.610 -1.287 -2.359 1.00 0.00 H new ATOM 45 N GLU A 4 -7.995 2.459 -4.680 1.00 0.00 N ATOM 46 CA GLU A 4 -8.689 3.507 -5.441 1.00 0.00 C ATOM 47 C GLU A 4 -7.870 4.809 -5.574 1.00 0.00 C ATOM 48 O GLU A 4 -8.187 5.645 -6.423 1.00 0.00 O ATOM 49 CB GLU A 4 -10.049 3.810 -4.783 1.00 0.00 C ATOM 50 CG GLU A 4 -11.024 2.623 -4.771 1.00 0.00 C ATOM 51 CD GLU A 4 -11.434 2.188 -6.188 1.00 0.00 C ATOM 52 OE1 GLU A 4 -12.246 2.896 -6.831 1.00 0.00 O1- ATOM 53 OE2 GLU A 4 -10.966 1.126 -6.661 1.00 0.00 O ATOM 0 H GLU A 4 -8.465 2.221 -3.807 1.00 0.00 H new ATOM 0 HA GLU A 4 -8.830 3.123 -6.451 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -9.878 4.135 -3.757 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -10.516 4.643 -5.308 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -10.562 1.782 -4.255 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -11.915 2.894 -4.205 1.00 0.00 H new ATOM 60 N GLN A 5 -6.810 4.983 -4.772 1.00 0.00 N ATOM 61 CA GLN A 5 -5.810 6.035 -4.948 1.00 0.00 C ATOM 62 C GLN A 5 -4.576 5.467 -5.666 1.00 0.00 C ATOM 63 O GLN A 5 -4.258 5.906 -6.769 1.00 0.00 O ATOM 64 CB GLN A 5 -5.458 6.640 -3.573 1.00 0.00 C ATOM 65 CG GLN A 5 -4.477 7.823 -3.654 1.00 0.00 C ATOM 66 CD GLN A 5 -5.062 9.035 -4.386 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.740 9.326 -5.530 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.959 9.781 -3.769 1.00 0.00 N ATOM 0 H GLN A 5 -6.624 4.383 -3.969 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.208 6.835 -5.572 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -6.375 6.972 -3.086 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -5.026 5.863 -2.943 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -4.189 8.119 -2.645 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -3.569 7.501 -4.164 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.241 9.555 -2.815 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -6.370 10.583 -4.246 1.00 0.00 H new ATOM 77 N CYS A 6 -3.879 4.492 -5.068 1.00 0.00 N ATOM 78 CA CYS A 6 -2.539 4.080 -5.516 1.00 0.00 C ATOM 79 C CYS A 6 -2.505 3.371 -6.879 1.00 0.00 C ATOM 80 O CYS A 6 -1.476 3.407 -7.558 1.00 0.00 O ATOM 81 CB CYS A 6 -1.899 3.181 -4.452 1.00 0.00 C ATOM 82 SG CYS A 6 -1.770 3.881 -2.783 1.00 0.00 S ATOM 0 H CYS A 6 -4.224 3.968 -4.264 1.00 0.00 H new ATOM 0 HA CYS A 6 -1.974 5.002 -5.650 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.475 2.257 -4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.898 2.911 -4.789 1.00 0.00 H new ATOM 87 N CYS A 7 -3.611 2.744 -7.295 1.00 0.00 N ATOM 88 CA CYS A 7 -3.730 1.975 -8.537 1.00 0.00 C ATOM 89 C CYS A 7 -4.672 2.683 -9.544 1.00 0.00 C ATOM 90 O CYS A 7 -5.875 2.416 -9.571 1.00 0.00 O ATOM 91 CB CYS A 7 -4.201 0.557 -8.182 1.00 0.00 C ATOM 92 SG CYS A 7 -4.019 -0.645 -9.524 1.00 0.00 S ATOM 0 H CYS A 7 -4.477 2.759 -6.757 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.763 1.908 -9.035 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.639 0.206 -7.317 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -5.249 0.598 -7.886 1.00 0.00 H new ATOM 97 N THR A 8 -4.187 3.610 -10.385 1.00 0.00 N ATOM 98 CA THR A 8 -2.810 4.117 -10.521 1.00 0.00 C ATOM 99 C THR A 8 -2.732 5.607 -10.184 1.00 0.00 C ATOM 100 O THR A 8 -3.321 6.453 -10.855 1.00 0.00 O ATOM 101 CB THR A 8 -2.258 3.841 -11.931 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.213 4.167 -12.921 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.904 2.358 -12.087 1.00 0.00 C ATOM 0 H THR A 8 -4.808 4.068 -11.052 1.00 0.00 H new ATOM 0 HA THR A 8 -2.187 3.582 -9.804 1.00 0.00 H new ATOM 0 HB THR A 8 -1.369 4.458 -12.057 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.670 4.998 -12.674 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.515 2.180 -13.090 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.148 2.085 -11.351 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.797 1.752 -11.931 1.00 0.00 H new ATOM 111 N SER A 9 -1.958 5.922 -9.151 1.00 0.00 N ATOM 112 CA SER A 9 -1.478 7.267 -8.796 1.00 0.00 C ATOM 113 C SER A 9 -0.305 7.145 -7.806 1.00 0.00 C ATOM 114 O SER A 9 -0.148 6.111 -7.151 1.00 0.00 O ATOM 115 CB SER A 9 -2.583 8.157 -8.208 1.00 0.00 C ATOM 116 OG SER A 9 -2.192 9.524 -8.265 1.00 0.00 O ATOM 0 H SER A 9 -1.626 5.212 -8.498 1.00 0.00 H new ATOM 0 HA SER A 9 -1.146 7.751 -9.714 1.00 0.00 H new ATOM 0 HB2 SER A 9 -3.510 8.013 -8.762 1.00 0.00 H new ATOM 0 HB3 SER A 9 -2.781 7.870 -7.175 1.00 0.00 H new ATOM 0 HG SER A 9 -2.903 10.084 -7.890 1.00 0.00 H new ATOM 122 N ILE A 10 0.533 8.179 -7.682 1.00 0.00 N ATOM 123 CA ILE A 10 1.738 8.131 -6.835 1.00 0.00 C ATOM 124 C ILE A 10 1.360 7.965 -5.355 1.00 0.00 C ATOM 125 O ILE A 10 0.707 8.836 -4.771 1.00 0.00 O ATOM 126 CB ILE A 10 2.638 9.371 -7.056 1.00 0.00 C ATOM 127 CG1 ILE A 10 3.089 9.545 -8.527 1.00 0.00 C ATOM 128 CG2 ILE A 10 3.866 9.334 -6.124 1.00 0.00 C ATOM 129 CD1 ILE A 10 3.947 8.406 -9.090 1.00 0.00 C ATOM 0 H ILE A 10 0.400 9.070 -8.161 1.00 0.00 H new ATOM 0 HA ILE A 10 2.319 7.257 -7.131 1.00 0.00 H new ATOM 0 HB ILE A 10 2.023 10.237 -6.810 1.00 0.00 H new ATOM 0 HG12 ILE A 10 2.202 9.652 -9.151 1.00 0.00 H new ATOM 0 HG13 ILE A 10 3.651 10.475 -8.610 1.00 0.00 H new ATOM 0 HG21 ILE A 10 4.482 10.216 -6.299 1.00 0.00 H new ATOM 0 HG22 ILE A 10 3.535 9.323 -5.086 1.00 0.00 H new ATOM 0 HG23 ILE A 10 4.451 8.437 -6.328 1.00 0.00 H new ATOM 0 HD11 ILE A 10 4.209 8.625 -10.125 1.00 0.00 H new ATOM 0 HD12 ILE A 10 4.857 8.309 -8.498 1.00 0.00 H new ATOM 0 HD13 ILE A 10 3.386 7.473 -9.048 1.00 0.00 H new ATOM 141 N CYS A 11 1.819 6.870 -4.742 1.00 0.00 N ATOM 142 CA CYS A 11 1.739 6.624 -3.298 1.00 0.00 C ATOM 143 C CYS A 11 3.133 6.573 -2.656 1.00 0.00 C ATOM 144 O CYS A 11 4.128 6.205 -3.288 1.00 0.00 O ATOM 145 CB CYS A 11 0.911 5.359 -3.026 1.00 0.00 C ATOM 146 SG CYS A 11 -0.874 5.688 -3.075 1.00 0.00 S ATOM 0 H CYS A 11 2.269 6.109 -5.250 1.00 0.00 H new ATOM 0 HA CYS A 11 1.225 7.461 -2.825 1.00 0.00 H new ATOM 0 HB2 CYS A 11 1.159 4.598 -3.765 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.178 4.954 -2.050 1.00 0.00 H new ATOM 151 N SER A 12 3.193 6.964 -1.384 1.00 0.00 N ATOM 152 CA SER A 12 4.426 7.336 -0.678 1.00 0.00 C ATOM 153 C SER A 12 4.298 7.063 0.828 1.00 0.00 C ATOM 154 O SER A 12 3.186 6.998 1.357 1.00 0.00 O ATOM 155 CB SER A 12 4.697 8.838 -0.863 1.00 0.00 C ATOM 156 OG SER A 12 4.798 9.214 -2.231 1.00 0.00 O ATOM 0 H SER A 12 2.363 7.034 -0.796 1.00 0.00 H new ATOM 0 HA SER A 12 5.240 6.741 -1.092 1.00 0.00 H new ATOM 0 HB2 SER A 12 3.896 9.408 -0.392 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.621 9.102 -0.349 1.00 0.00 H new ATOM 0 HG SER A 12 4.969 10.177 -2.294 1.00 0.00 H new ATOM 162 N LEU A 13 5.432 6.945 1.530 1.00 0.00 N ATOM 163 CA LEU A 13 5.516 6.520 2.934 1.00 0.00 C ATOM 164 C LEU A 13 4.566 7.248 3.894 1.00 0.00 C ATOM 165 O LEU A 13 3.875 6.606 4.677 1.00 0.00 O ATOM 166 CB LEU A 13 6.993 6.583 3.379 1.00 0.00 C ATOM 167 CG LEU A 13 7.671 7.976 3.367 1.00 0.00 C ATOM 168 CD1 LEU A 13 7.696 8.624 4.761 1.00 0.00 C ATOM 169 CD2 LEU A 13 9.117 7.863 2.860 1.00 0.00 C ATOM 0 H LEU A 13 6.345 7.149 1.124 1.00 0.00 H new ATOM 0 HA LEU A 13 5.158 5.492 2.987 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.060 6.182 4.390 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.570 5.920 2.735 1.00 0.00 H new ATOM 0 HG LEU A 13 7.079 8.604 2.701 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.181 9.598 4.701 1.00 0.00 H new ATOM 0 HD12 LEU A 13 6.675 8.749 5.123 1.00 0.00 H new ATOM 0 HD13 LEU A 13 8.249 7.985 5.449 1.00 0.00 H new ATOM 0 HD21 LEU A 13 9.580 8.850 2.857 1.00 0.00 H new ATOM 0 HD22 LEU A 13 9.681 7.199 3.515 1.00 0.00 H new ATOM 0 HD23 LEU A 13 9.117 7.460 1.847 1.00 0.00 H new ATOM 181 N TYR A 14 4.462 8.571 3.807 1.00 0.00 N ATOM 182 CA TYR A 14 3.639 9.383 4.716 1.00 0.00 C ATOM 183 C TYR A 14 2.123 9.209 4.501 1.00 0.00 C ATOM 184 O TYR A 14 1.335 9.468 5.412 1.00 0.00 O ATOM 185 CB TYR A 14 4.046 10.856 4.560 1.00 0.00 C ATOM 186 CG TYR A 14 4.158 11.324 3.120 1.00 0.00 C ATOM 187 CD1 TYR A 14 3.003 11.699 2.411 1.00 0.00 C ATOM 188 CD2 TYR A 14 5.405 11.297 2.466 1.00 0.00 C ATOM 189 CE1 TYR A 14 3.080 12.013 1.041 1.00 0.00 C ATOM 190 CE2 TYR A 14 5.494 11.626 1.102 1.00 0.00 C ATOM 191 CZ TYR A 14 4.332 11.988 0.383 1.00 0.00 C ATOM 192 OH TYR A 14 4.418 12.285 -0.944 1.00 0.00 O ATOM 0 H TYR A 14 4.949 9.121 3.099 1.00 0.00 H new ATOM 0 HA TYR A 14 3.827 9.036 5.732 1.00 0.00 H new ATOM 0 HB2 TYR A 14 3.316 11.479 5.077 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.004 11.010 5.056 1.00 0.00 H new ATOM 0 HD1 TYR A 14 2.052 11.746 2.920 1.00 0.00 H new ATOM 0 HD2 TYR A 14 6.295 11.023 3.013 1.00 0.00 H new ATOM 0 HE1 TYR A 14 2.186 12.272 0.494 1.00 0.00 H new ATOM 0 HE2 TYR A 14 6.451 11.602 0.603 1.00 0.00 H new ATOM 0 HH TYR A 14 5.352 12.220 -1.234 1.00 0.00 H new ATOM 202 N GLN A 15 1.713 8.750 3.316 1.00 0.00 N ATOM 203 CA GLN A 15 0.333 8.365 3.008 1.00 0.00 C ATOM 204 C GLN A 15 0.100 6.887 3.344 1.00 0.00 C ATOM 205 O GLN A 15 -0.904 6.566 3.976 1.00 0.00 O ATOM 206 CB GLN A 15 0.049 8.657 1.521 1.00 0.00 C ATOM 207 CG GLN A 15 -0.290 10.128 1.230 1.00 0.00 C ATOM 208 CD GLN A 15 -1.595 10.583 1.888 1.00 0.00 C ATOM 209 OE1 GLN A 15 -1.606 11.193 2.950 1.00 0.00 O ATOM 210 NE2 GLN A 15 -2.741 10.281 1.311 1.00 0.00 N ATOM 0 H GLN A 15 2.346 8.633 2.525 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.357 8.948 3.618 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.920 8.371 0.932 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.779 8.031 1.189 1.00 0.00 H new ATOM 0 HG2 GLN A 15 0.526 10.759 1.581 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -0.364 10.272 0.152 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -2.748 9.773 0.426 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -3.620 10.555 1.749 1.00 0.00 H new ATOM 219 N LEU A 16 1.036 5.998 2.997 1.00 0.00 N ATOM 220 CA LEU A 16 0.974 4.560 3.274 1.00 0.00 C ATOM 221 C LEU A 16 1.004 4.222 4.776 1.00 0.00 C ATOM 222 O LEU A 16 0.397 3.236 5.193 1.00 0.00 O ATOM 223 CB LEU A 16 2.145 3.893 2.533 1.00 0.00 C ATOM 224 CG LEU A 16 1.976 3.759 1.005 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.273 3.176 0.432 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.803 2.854 0.600 1.00 0.00 C ATOM 0 H LEU A 16 1.885 6.268 2.500 1.00 0.00 H new ATOM 0 HA LEU A 16 0.016 4.179 2.920 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.051 4.466 2.732 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.298 2.899 2.952 1.00 0.00 H new ATOM 0 HG LEU A 16 1.760 4.751 0.608 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.179 3.071 -0.649 1.00 0.00 H new ATOM 0 HD12 LEU A 16 4.104 3.843 0.661 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.460 2.198 0.876 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.741 2.803 -0.487 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.960 1.853 1.001 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.126 3.262 0.998 1.00 0.00 H new ATOM 238 N GLU A 17 1.658 5.040 5.603 1.00 0.00 N ATOM 239 CA GLU A 17 1.719 4.852 7.058 1.00 0.00 C ATOM 240 C GLU A 17 0.330 4.881 7.719 1.00 0.00 C ATOM 241 O GLU A 17 0.107 4.230 8.738 1.00 0.00 O ATOM 242 CB GLU A 17 2.627 5.931 7.662 1.00 0.00 C ATOM 243 CG GLU A 17 2.974 5.652 9.127 1.00 0.00 C ATOM 244 CD GLU A 17 4.010 6.656 9.653 1.00 0.00 C ATOM 245 OE1 GLU A 17 3.622 7.785 10.041 1.00 0.00 O1- ATOM 246 OE2 GLU A 17 5.218 6.322 9.698 1.00 0.00 O ATOM 0 H GLU A 17 2.167 5.862 5.279 1.00 0.00 H new ATOM 0 HA GLU A 17 2.130 3.861 7.253 1.00 0.00 H new ATOM 0 HB2 GLU A 17 3.546 5.995 7.080 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.134 6.900 7.587 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.070 5.706 9.734 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.363 4.639 9.225 1.00 0.00 H new ATOM 253 N ASN A 18 -0.636 5.577 7.115 1.00 0.00 N ATOM 254 CA ASN A 18 -2.023 5.629 7.598 1.00 0.00 C ATOM 255 C ASN A 18 -2.740 4.263 7.605 1.00 0.00 C ATOM 256 O ASN A 18 -3.759 4.112 8.283 1.00 0.00 O ATOM 257 CB ASN A 18 -2.819 6.633 6.756 1.00 0.00 C ATOM 258 CG ASN A 18 -2.322 8.060 6.940 1.00 0.00 C ATOM 259 OD1 ASN A 18 -2.599 8.721 7.934 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.561 8.558 5.988 1.00 0.00 N ATOM 0 H ASN A 18 -0.479 6.126 6.270 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.975 5.946 8.640 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -2.748 6.358 5.704 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -3.873 6.579 7.029 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.194 9.506 6.072 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -1.339 7.996 5.166 1.00 0.00 H new ATOM 267 N TYR A 19 -2.218 3.266 6.880 1.00 0.00 N ATOM 268 CA TYR A 19 -2.753 1.899 6.834 1.00 0.00 C ATOM 269 C TYR A 19 -1.905 0.895 7.649 1.00 0.00 C ATOM 270 O TYR A 19 -2.200 -0.302 7.673 1.00 0.00 O ATOM 271 CB TYR A 19 -2.921 1.472 5.368 1.00 0.00 C ATOM 272 CG TYR A 19 -3.515 2.536 4.457 1.00 0.00 C ATOM 273 CD1 TYR A 19 -4.903 2.772 4.425 1.00 0.00 C ATOM 274 CD2 TYR A 19 -2.663 3.311 3.649 1.00 0.00 C ATOM 275 CE1 TYR A 19 -5.431 3.774 3.588 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.177 4.317 2.813 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.571 4.547 2.774 1.00 0.00 C ATOM 278 OH TYR A 19 -5.091 5.500 1.951 1.00 0.00 O ATOM 0 H TYR A 19 -1.392 3.390 6.295 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.731 1.895 7.316 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.947 1.180 4.975 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.557 0.587 5.333 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -5.564 2.183 5.044 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -1.598 3.130 3.672 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.496 3.953 3.568 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.511 4.911 2.204 1.00 0.00 H new ATOM 0 HH TYR A 19 -4.365 5.941 1.461 1.00 0.00 H new ATOM 288 N CYS A 20 -0.856 1.374 8.331 1.00 0.00 N ATOM 289 CA CYS A 20 -0.001 0.578 9.223 1.00 0.00 C ATOM 290 C CYS A 20 -0.765 0.153 10.491 1.00 0.00 C ATOM 291 O CYS A 20 -1.523 0.949 11.056 1.00 0.00 O ATOM 292 CB CYS A 20 1.247 1.406 9.566 1.00 0.00 C ATOM 293 SG CYS A 20 2.494 0.676 10.666 1.00 0.00 S ATOM 0 H CYS A 20 -0.571 2.352 8.276 1.00 0.00 H new ATOM 0 HA CYS A 20 0.302 -0.341 8.721 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.741 1.664 8.630 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.912 2.340 10.018 1.00 0.00 H new ATOM 298 N ASN A 21 -0.566 -1.080 10.970 1.00 0.00 N ATOM 299 CA ASN A 21 -1.173 -1.564 12.220 1.00 0.00 C ATOM 300 C ASN A 21 -0.768 -0.701 13.432 1.00 0.00 C ATOM 301 O ASN A 21 0.412 -0.621 13.803 1.00 0.00 O ATOM 302 CB ASN A 21 -0.799 -3.037 12.457 1.00 0.00 C ATOM 303 CG ASN A 21 -1.567 -4.034 11.632 1.00 0.00 C ATOM 304 OD1 ASN A 21 -2.564 -3.762 10.972 1.00 0.00 O ATOM 305 ND2 ASN A 21 -1.108 -5.260 11.710 1.00 0.00 N ATOM 0 H ASN A 21 0.020 -1.772 10.504 1.00 0.00 H new ATOM 0 HA ASN A 21 -2.255 -1.483 12.113 1.00 0.00 H new ATOM 0 HB2 ASN A 21 0.264 -3.163 12.253 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -0.950 -3.269 13.511 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -1.583 -6.015 11.214 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.276 -5.459 12.266 1.00 0.00 H new ATOM 313 N PHE B 1 11.690 1.379 -1.833 1.00 0.00 N ATOM 314 CA PHE B 1 11.015 1.684 -3.092 1.00 0.00 C ATOM 315 C PHE B 1 10.881 3.205 -3.327 1.00 0.00 C ATOM 316 O PHE B 1 10.677 3.973 -2.384 1.00 0.00 O ATOM 317 CB PHE B 1 9.658 0.959 -3.160 1.00 0.00 C ATOM 318 CG PHE B 1 8.637 1.449 -2.156 1.00 0.00 C ATOM 319 CD1 PHE B 1 8.720 1.033 -0.816 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.632 2.350 -2.551 1.00 0.00 C ATOM 321 CE1 PHE B 1 7.814 1.530 0.135 1.00 0.00 C ATOM 322 CE2 PHE B 1 6.722 2.850 -1.602 1.00 0.00 C ATOM 323 CZ PHE B 1 6.820 2.444 -0.259 1.00 0.00 C ATOM 0 H1 PHE B 1 12.216 0.487 -1.929 1.00 0.00 H new ATOM 0 H2 PHE B 1 12.350 2.147 -1.598 1.00 0.00 H new ATOM 0 H3 PHE B 1 10.984 1.285 -1.075 1.00 0.00 H new ATOM 0 HA PHE B 1 11.635 1.310 -3.907 1.00 0.00 H new ATOM 0 HB2 PHE B 1 9.248 1.075 -4.163 1.00 0.00 H new ATOM 0 HB3 PHE B 1 9.821 -0.107 -3.003 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.483 0.329 -0.517 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.559 2.658 -3.584 1.00 0.00 H new ATOM 0 HE1 PHE B 1 7.880 1.212 1.165 1.00 0.00 H new ATOM 0 HE2 PHE B 1 5.951 3.543 -1.904 1.00 0.00 H new ATOM 0 HZ PHE B 1 6.129 2.836 0.473 1.00 0.00 H new ATOM 333 N VAL B 2 10.972 3.635 -4.590 1.00 0.00 N ATOM 334 CA VAL B 2 10.752 5.038 -5.012 1.00 0.00 C ATOM 335 C VAL B 2 9.257 5.391 -5.070 1.00 0.00 C ATOM 336 O VAL B 2 8.412 4.506 -5.199 1.00 0.00 O ATOM 337 CB VAL B 2 11.427 5.369 -6.367 1.00 0.00 C ATOM 338 CG1 VAL B 2 12.956 5.243 -6.262 1.00 0.00 C ATOM 339 CG2 VAL B 2 10.909 4.511 -7.536 1.00 0.00 C ATOM 0 H VAL B 2 11.204 3.015 -5.366 1.00 0.00 H new ATOM 0 HA VAL B 2 11.226 5.653 -4.247 1.00 0.00 H new ATOM 0 HB VAL B 2 11.158 6.402 -6.589 1.00 0.00 H new ATOM 0 HG11 VAL B 2 13.408 5.480 -7.225 1.00 0.00 H new ATOM 0 HG12 VAL B 2 13.327 5.936 -5.507 1.00 0.00 H new ATOM 0 HG13 VAL B 2 13.219 4.224 -5.979 1.00 0.00 H new ATOM 0 HG21 VAL B 2 11.425 4.796 -8.453 1.00 0.00 H new ATOM 0 HG22 VAL B 2 11.098 3.458 -7.326 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.838 4.671 -7.658 1.00 0.00 H new ATOM 349 N ASN B 3 8.933 6.687 -5.027 1.00 0.00 N ATOM 350 CA ASN B 3 7.570 7.216 -5.196 1.00 0.00 C ATOM 351 C ASN B 3 6.989 6.784 -6.558 1.00 0.00 C ATOM 352 O ASN B 3 7.557 7.107 -7.604 1.00 0.00 O ATOM 353 CB ASN B 3 7.601 8.750 -5.058 1.00 0.00 C ATOM 354 CG ASN B 3 8.344 9.220 -3.810 1.00 0.00 C ATOM 355 OD1 ASN B 3 9.531 9.524 -3.852 1.00 0.00 O ATOM 356 ND2 ASN B 3 7.691 9.268 -2.664 1.00 0.00 N ATOM 0 H ASN B 3 9.627 7.418 -4.870 1.00 0.00 H new ATOM 0 HA ASN B 3 6.920 6.809 -4.421 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.076 9.179 -5.940 1.00 0.00 H new ATOM 0 HB3 ASN B 3 6.579 9.128 -5.030 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.174 9.558 -1.814 1.00 0.00 H new ATOM 0 HD22 ASN B 3 6.703 9.015 -2.629 1.00 0.00 H new ATOM 363 N GLN B 4 5.883 6.032 -6.557 1.00 0.00 N ATOM 364 CA GLN B 4 5.371 5.345 -7.751 1.00 0.00 C ATOM 365 C GLN B 4 3.898 4.933 -7.612 1.00 0.00 C ATOM 366 O GLN B 4 3.317 4.990 -6.527 1.00 0.00 O ATOM 367 CB GLN B 4 6.268 4.134 -8.092 1.00 0.00 C ATOM 368 CG GLN B 4 6.127 2.951 -7.118 1.00 0.00 C ATOM 369 CD GLN B 4 7.208 1.901 -7.366 1.00 0.00 C ATOM 370 OE1 GLN B 4 7.047 0.952 -8.122 1.00 0.00 O ATOM 371 NE2 GLN B 4 8.370 2.050 -6.763 1.00 0.00 N ATOM 0 H GLN B 4 5.314 5.881 -5.724 1.00 0.00 H new ATOM 0 HA GLN B 4 5.408 6.054 -8.578 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.030 3.792 -9.099 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.308 4.459 -8.104 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.195 3.311 -6.092 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.142 2.497 -7.232 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.519 2.836 -6.130 1.00 0.00 H new ATOM 0 HE22 GLN B 4 9.120 1.379 -6.929 1.00 0.00 H new ATOM 380 N HIS B 5 3.307 4.483 -8.720 1.00 0.00 N ATOM 381 CA HIS B 5 1.988 3.843 -8.756 1.00 0.00 C ATOM 382 C HIS B 5 2.064 2.409 -8.187 1.00 0.00 C ATOM 383 O HIS B 5 2.982 1.658 -8.536 1.00 0.00 O ATOM 384 CB HIS B 5 1.463 3.839 -10.203 1.00 0.00 C ATOM 385 CG HIS B 5 1.616 5.150 -10.930 1.00 0.00 C ATOM 386 ND1 HIS B 5 0.695 6.198 -10.933 1.00 0.00 N ATOM 387 CD2 HIS B 5 2.686 5.505 -11.700 1.00 0.00 C ATOM 388 CE1 HIS B 5 1.236 7.160 -11.696 1.00 0.00 C ATOM 389 NE2 HIS B 5 2.433 6.773 -12.171 1.00 0.00 N ATOM 0 H HIS B 5 3.741 4.554 -9.640 1.00 0.00 H new ATOM 0 HA HIS B 5 1.295 4.407 -8.132 1.00 0.00 H new ATOM 0 HB2 HIS B 5 1.987 3.065 -10.763 1.00 0.00 H new ATOM 0 HB3 HIS B 5 0.408 3.566 -10.192 1.00 0.00 H new ATOM 0 HD2 HIS B 5 3.562 4.906 -11.901 1.00 0.00 H new ATOM 0 HE1 HIS B 5 0.774 8.114 -11.901 1.00 0.00 H new ATOM 0 HE2 HIS B 5 3.045 7.322 -12.774 1.00 0.00 H new ATOM 397 N LEU B 6 1.118 2.012 -7.328 1.00 0.00 N ATOM 398 CA LEU B 6 1.147 0.725 -6.615 1.00 0.00 C ATOM 399 C LEU B 6 -0.207 0.009 -6.683 1.00 0.00 C ATOM 400 O LEU B 6 -1.243 0.580 -6.348 1.00 0.00 O ATOM 401 CB LEU B 6 1.548 0.950 -5.144 1.00 0.00 C ATOM 402 CG LEU B 6 2.970 1.492 -4.892 1.00 0.00 C ATOM 403 CD1 LEU B 6 3.095 1.794 -3.397 1.00 0.00 C ATOM 404 CD2 LEU B 6 4.052 0.482 -5.289 1.00 0.00 C ATOM 0 H LEU B 6 0.301 2.580 -7.104 1.00 0.00 H new ATOM 0 HA LEU B 6 1.885 0.089 -7.104 1.00 0.00 H new ATOM 0 HB2 LEU B 6 0.835 1.644 -4.699 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.445 0.003 -4.614 1.00 0.00 H new ATOM 0 HG LEU B 6 3.117 2.384 -5.500 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.092 2.180 -3.186 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.350 2.537 -3.112 1.00 0.00 H new ATOM 0 HD13 LEU B 6 2.931 0.880 -2.826 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.036 0.908 -5.094 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.929 -0.431 -4.706 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.961 0.250 -6.350 1.00 0.00 H new ATOM 416 N CYS B 7 -0.181 -1.269 -7.060 1.00 0.00 N ATOM 417 CA CYS B 7 -1.359 -2.138 -7.195 1.00 0.00 C ATOM 418 C CYS B 7 -1.105 -3.491 -6.512 1.00 0.00 C ATOM 419 O CYS B 7 -0.025 -4.064 -6.678 1.00 0.00 O ATOM 420 CB CYS B 7 -1.634 -2.370 -8.690 1.00 0.00 C ATOM 421 SG CYS B 7 -2.004 -0.907 -9.705 1.00 0.00 S ATOM 0 H CYS B 7 0.690 -1.749 -7.289 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.216 -1.659 -6.721 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -0.765 -2.868 -9.120 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -2.472 -3.061 -8.776 1.00 0.00 H new ATOM 426 N GLY B 8 -2.089 -4.013 -5.767 1.00 0.00 N ATOM 427 CA GLY B 8 -2.090 -5.389 -5.242 1.00 0.00 C ATOM 428 C GLY B 8 -0.850 -5.728 -4.414 1.00 0.00 C ATOM 429 O GLY B 8 -0.555 -5.076 -3.412 1.00 0.00 O ATOM 0 H GLY B 8 -2.921 -3.484 -5.507 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -2.978 -5.534 -4.627 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.162 -6.087 -6.076 1.00 0.00 H new ATOM 433 N SER B 9 -0.113 -6.750 -4.848 1.00 0.00 N ATOM 434 CA SER B 9 1.132 -7.217 -4.223 1.00 0.00 C ATOM 435 C SER B 9 2.148 -6.084 -4.005 1.00 0.00 C ATOM 436 O SER B 9 2.651 -5.929 -2.898 1.00 0.00 O ATOM 437 CB SER B 9 1.763 -8.323 -5.081 1.00 0.00 C ATOM 438 OG SER B 9 0.837 -9.378 -5.322 1.00 0.00 O ATOM 0 H SER B 9 -0.371 -7.296 -5.670 1.00 0.00 H new ATOM 0 HA SER B 9 0.870 -7.607 -3.240 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.097 -7.905 -6.030 1.00 0.00 H new ATOM 0 HB3 SER B 9 2.646 -8.718 -4.578 1.00 0.00 H new ATOM 0 HG SER B 9 1.263 -10.068 -5.872 1.00 0.00 H new ATOM 444 N HIS B 10 2.401 -5.223 -4.996 1.00 0.00 N ATOM 445 CA HIS B 10 3.304 -4.069 -4.858 1.00 0.00 C ATOM 446 C HIS B 10 2.879 -3.120 -3.719 1.00 0.00 C ATOM 447 O HIS B 10 3.718 -2.612 -2.976 1.00 0.00 O ATOM 448 CB HIS B 10 3.361 -3.300 -6.193 1.00 0.00 C ATOM 449 CG HIS B 10 4.748 -2.878 -6.604 1.00 0.00 C ATOM 450 ND1 HIS B 10 5.246 -2.922 -7.908 1.00 0.00 N ATOM 451 CD2 HIS B 10 5.705 -2.357 -5.783 1.00 0.00 C ATOM 452 CE1 HIS B 10 6.491 -2.422 -7.837 1.00 0.00 C ATOM 453 NE2 HIS B 10 6.796 -2.075 -6.574 1.00 0.00 N ATOM 0 H HIS B 10 1.984 -5.305 -5.923 1.00 0.00 H new ATOM 0 HA HIS B 10 4.292 -4.452 -4.602 1.00 0.00 H new ATOM 0 HB2 HIS B 10 2.936 -3.925 -6.978 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.731 -2.413 -6.116 1.00 0.00 H new ATOM 0 HD2 HIS B 10 5.623 -2.197 -4.718 1.00 0.00 H new ATOM 0 HE1 HIS B 10 7.157 -2.313 -8.680 1.00 0.00 H new ATOM 0 HE2 HIS B 10 7.679 -1.674 -6.258 1.00 0.00 H new ATOM 461 N LEU B 11 1.566 -2.913 -3.562 1.00 0.00 N ATOM 462 CA LEU B 11 0.972 -2.088 -2.506 1.00 0.00 C ATOM 463 C LEU B 11 1.111 -2.780 -1.135 1.00 0.00 C ATOM 464 O LEU B 11 1.532 -2.143 -0.175 1.00 0.00 O ATOM 465 CB LEU B 11 -0.489 -1.780 -2.910 1.00 0.00 C ATOM 466 CG LEU B 11 -1.034 -0.396 -2.497 1.00 0.00 C ATOM 467 CD1 LEU B 11 -2.510 -0.303 -2.908 1.00 0.00 C ATOM 468 CD2 LEU B 11 -0.897 -0.094 -1.001 1.00 0.00 C ATOM 0 H LEU B 11 0.870 -3.326 -4.183 1.00 0.00 H new ATOM 0 HA LEU B 11 1.497 -1.139 -2.398 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.571 -1.871 -3.993 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.133 -2.545 -2.476 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.428 0.350 -3.012 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.907 0.671 -2.621 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.596 -0.426 -3.988 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.077 -1.088 -2.407 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.302 0.896 -0.791 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -1.447 -0.840 -0.427 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.156 -0.122 -0.719 1.00 0.00 H new ATOM 480 N VAL B 12 0.870 -4.093 -1.056 1.00 0.00 N ATOM 481 CA VAL B 12 1.115 -4.920 0.152 1.00 0.00 C ATOM 482 C VAL B 12 2.593 -4.890 0.578 1.00 0.00 C ATOM 483 O VAL B 12 2.889 -4.718 1.760 1.00 0.00 O ATOM 484 CB VAL B 12 0.657 -6.386 -0.085 1.00 0.00 C ATOM 485 CG1 VAL B 12 1.139 -7.389 0.980 1.00 0.00 C ATOM 486 CG2 VAL B 12 -0.872 -6.477 -0.186 1.00 0.00 C ATOM 0 H VAL B 12 0.493 -4.629 -1.838 1.00 0.00 H new ATOM 0 HA VAL B 12 0.526 -4.489 0.962 1.00 0.00 H new ATOM 0 HB VAL B 12 1.127 -6.668 -1.027 1.00 0.00 H new ATOM 0 HG11 VAL B 12 0.772 -8.386 0.734 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.229 -7.399 1.004 1.00 0.00 H new ATOM 0 HG13 VAL B 12 0.757 -7.093 1.957 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.165 -7.514 -0.352 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.320 -6.117 0.740 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.219 -5.865 -1.018 1.00 0.00 H new ATOM 496 N GLU B 13 3.515 -5.033 -0.378 1.00 0.00 N ATOM 497 CA GLU B 13 4.967 -4.968 -0.165 1.00 0.00 C ATOM 498 C GLU B 13 5.393 -3.577 0.326 1.00 0.00 C ATOM 499 O GLU B 13 6.157 -3.461 1.283 1.00 0.00 O ATOM 500 CB GLU B 13 5.701 -5.282 -1.482 1.00 0.00 C ATOM 501 CG GLU B 13 5.545 -6.727 -1.976 1.00 0.00 C ATOM 502 CD GLU B 13 6.574 -7.668 -1.332 1.00 0.00 C ATOM 503 OE1 GLU B 13 7.695 -7.808 -1.878 1.00 0.00 O ATOM 504 OE2 GLU B 13 6.267 -8.284 -0.284 1.00 0.00 O1- ATOM 0 H GLU B 13 3.266 -5.203 -1.352 1.00 0.00 H new ATOM 0 HA GLU B 13 5.229 -5.703 0.596 1.00 0.00 H new ATOM 0 HB2 GLU B 13 5.335 -4.607 -2.256 1.00 0.00 H new ATOM 0 HB3 GLU B 13 6.762 -5.070 -1.350 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.539 -7.081 -1.751 1.00 0.00 H new ATOM 0 HG3 GLU B 13 5.657 -6.754 -3.060 1.00 0.00 H new ATOM 511 N ALA B 14 4.866 -2.513 -0.289 1.00 0.00 N ATOM 512 CA ALA B 14 5.115 -1.134 0.121 1.00 0.00 C ATOM 513 C ALA B 14 4.629 -0.879 1.555 1.00 0.00 C ATOM 514 O ALA B 14 5.394 -0.378 2.380 1.00 0.00 O ATOM 515 CB ALA B 14 4.431 -0.203 -0.882 1.00 0.00 C ATOM 0 H ALA B 14 4.247 -2.590 -1.096 1.00 0.00 H new ATOM 0 HA ALA B 14 6.187 -0.939 0.124 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.605 0.834 -0.593 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.841 -0.376 -1.877 1.00 0.00 H new ATOM 0 HB3 ALA B 14 3.359 -0.402 -0.891 1.00 0.00 H new ATOM 521 N LEU B 15 3.392 -1.275 1.879 1.00 0.00 N ATOM 522 CA LEU B 15 2.841 -1.159 3.231 1.00 0.00 C ATOM 523 C LEU B 15 3.708 -1.877 4.268 1.00 0.00 C ATOM 524 O LEU B 15 4.027 -1.294 5.300 1.00 0.00 O ATOM 525 CB LEU B 15 1.400 -1.695 3.276 1.00 0.00 C ATOM 526 CG LEU B 15 0.302 -0.785 2.715 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.034 -1.514 2.870 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.230 0.558 3.443 1.00 0.00 C ATOM 0 H LEU B 15 2.744 -1.686 1.207 1.00 0.00 H new ATOM 0 HA LEU B 15 2.834 -0.099 3.487 1.00 0.00 H new ATOM 0 HB2 LEU B 15 1.372 -2.637 2.729 1.00 0.00 H new ATOM 0 HB3 LEU B 15 1.155 -1.922 4.314 1.00 0.00 H new ATOM 0 HG LEU B 15 0.528 -0.572 1.670 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.837 -0.889 2.478 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.002 -2.453 2.317 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.216 -1.720 3.925 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.563 1.166 3.008 1.00 0.00 H new ATOM 0 HD22 LEU B 15 0.020 0.389 4.499 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.182 1.078 3.342 1.00 0.00 H new ATOM 540 N TYR B 16 4.151 -3.100 3.978 1.00 0.00 N ATOM 541 CA TYR B 16 5.069 -3.865 4.827 1.00 0.00 C ATOM 542 C TYR B 16 6.421 -3.152 5.050 1.00 0.00 C ATOM 543 O TYR B 16 6.956 -3.179 6.163 1.00 0.00 O ATOM 544 CB TYR B 16 5.246 -5.249 4.187 1.00 0.00 C ATOM 545 CG TYR B 16 6.368 -6.068 4.783 1.00 0.00 C ATOM 546 CD1 TYR B 16 6.139 -6.852 5.928 1.00 0.00 C ATOM 547 CD2 TYR B 16 7.653 -6.007 4.212 1.00 0.00 C ATOM 548 CE1 TYR B 16 7.197 -7.589 6.498 1.00 0.00 C ATOM 549 CE2 TYR B 16 8.721 -6.713 4.794 1.00 0.00 C ATOM 550 CZ TYR B 16 8.494 -7.514 5.937 1.00 0.00 C ATOM 551 OH TYR B 16 9.528 -8.206 6.494 1.00 0.00 O ATOM 0 H TYR B 16 3.878 -3.598 3.131 1.00 0.00 H new ATOM 0 HA TYR B 16 4.642 -3.961 5.825 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.313 -5.805 4.286 1.00 0.00 H new ATOM 0 HB3 TYR B 16 5.430 -5.123 3.120 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.154 -6.889 6.370 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.819 -5.416 3.324 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.018 -8.211 7.363 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.712 -6.644 4.369 1.00 0.00 H new ATOM 0 HH TYR B 16 10.346 -8.041 5.981 1.00 0.00 H new ATOM 561 N LEU B 17 6.960 -2.478 4.023 1.00 0.00 N ATOM 562 CA LEU B 17 8.224 -1.735 4.111 1.00 0.00 C ATOM 563 C LEU B 17 8.064 -0.397 4.853 1.00 0.00 C ATOM 564 O LEU B 17 8.919 -0.054 5.668 1.00 0.00 O ATOM 565 CB LEU B 17 8.793 -1.534 2.694 1.00 0.00 C ATOM 566 CG LEU B 17 9.351 -2.816 2.040 1.00 0.00 C ATOM 567 CD1 LEU B 17 9.694 -2.520 0.575 1.00 0.00 C ATOM 568 CD2 LEU B 17 10.602 -3.350 2.758 1.00 0.00 C ATOM 0 H LEU B 17 6.526 -2.434 3.101 1.00 0.00 H new ATOM 0 HA LEU B 17 8.929 -2.321 4.701 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.009 -1.128 2.056 1.00 0.00 H new ATOM 0 HB3 LEU B 17 9.587 -0.788 2.737 1.00 0.00 H new ATOM 0 HG LEU B 17 8.583 -3.585 2.114 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.089 -3.420 0.105 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.795 -2.200 0.048 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.442 -1.729 0.529 1.00 0.00 H new ATOM 0 HD21 LEU B 17 10.952 -4.252 2.256 1.00 0.00 H new ATOM 0 HD22 LEU B 17 11.386 -2.594 2.733 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.355 -3.583 3.794 1.00 0.00 H new ATOM 580 N VAL B 18 6.968 0.329 4.620 1.00 0.00 N ATOM 581 CA VAL B 18 6.645 1.604 5.300 1.00 0.00 C ATOM 582 C VAL B 18 6.346 1.379 6.783 1.00 0.00 C ATOM 583 O VAL B 18 6.929 2.034 7.646 1.00 0.00 O ATOM 584 CB VAL B 18 5.431 2.291 4.639 1.00 0.00 C ATOM 585 CG1 VAL B 18 4.905 3.507 5.422 1.00 0.00 C ATOM 586 CG2 VAL B 18 5.819 2.759 3.237 1.00 0.00 C ATOM 0 H VAL B 18 6.260 0.049 3.941 1.00 0.00 H new ATOM 0 HA VAL B 18 7.519 2.248 5.206 1.00 0.00 H new ATOM 0 HB VAL B 18 4.634 1.548 4.617 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.052 3.937 4.897 1.00 0.00 H new ATOM 0 HG12 VAL B 18 4.596 3.192 6.419 1.00 0.00 H new ATOM 0 HG13 VAL B 18 5.694 4.254 5.506 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.964 3.245 2.766 1.00 0.00 H new ATOM 0 HG22 VAL B 18 6.646 3.466 3.305 1.00 0.00 H new ATOM 0 HG23 VAL B 18 6.124 1.901 2.638 1.00 0.00 H new ATOM 596 N CYS B 19 5.439 0.442 7.072 1.00 0.00 N ATOM 597 CA CYS B 19 5.050 0.077 8.441 1.00 0.00 C ATOM 598 C CYS B 19 6.212 -0.549 9.238 1.00 0.00 C ATOM 599 O CYS B 19 6.276 -0.397 10.459 1.00 0.00 O ATOM 600 CB CYS B 19 3.837 -0.861 8.361 1.00 0.00 C ATOM 601 SG CYS B 19 2.932 -1.160 9.902 1.00 0.00 S ATOM 0 H CYS B 19 4.947 -0.092 6.355 1.00 0.00 H new ATOM 0 HA CYS B 19 4.782 0.980 8.990 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.139 -0.452 7.631 1.00 0.00 H new ATOM 0 HB3 CYS B 19 4.176 -1.822 7.974 1.00 0.00 H new ATOM 606 N GLY B 20 7.162 -1.194 8.543 1.00 0.00 N ATOM 607 CA GLY B 20 8.381 -1.775 9.116 1.00 0.00 C ATOM 608 C GLY B 20 8.057 -3.101 9.790 1.00 0.00 C ATOM 609 O GLY B 20 8.004 -3.167 11.018 1.00 0.00 O ATOM 0 H GLY B 20 7.098 -1.329 7.534 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.124 -1.927 8.333 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.817 -1.086 9.840 1.00 0.00 H new ATOM 613 N GLU B 21 7.778 -4.122 8.972 1.00 0.00 N ATOM 614 CA GLU B 21 7.020 -5.321 9.352 1.00 0.00 C ATOM 615 C GLU B 21 5.721 -4.946 10.097 1.00 0.00 C ATOM 616 O GLU B 21 4.991 -4.089 9.594 1.00 0.00 O ATOM 617 CB GLU B 21 7.900 -6.443 9.951 1.00 0.00 C ATOM 618 CG GLU B 21 8.672 -6.127 11.236 1.00 0.00 C ATOM 619 CD GLU B 21 9.359 -7.386 11.787 1.00 0.00 C ATOM 620 OE1 GLU B 21 8.703 -8.159 12.526 1.00 0.00 O1- ATOM 621 OE2 GLU B 21 10.557 -7.610 11.492 1.00 0.00 O ATOM 0 H GLU B 21 8.082 -4.138 7.998 1.00 0.00 H new ATOM 0 HA GLU B 21 6.660 -5.814 8.449 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.261 -7.304 10.146 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.621 -6.747 9.192 1.00 0.00 H new ATOM 0 HG2 GLU B 21 9.419 -5.358 11.037 1.00 0.00 H new ATOM 0 HG3 GLU B 21 7.990 -5.723 11.984 1.00 0.00 H new ATOM 628 N ARG B 22 5.386 -5.587 11.230 1.00 0.00 N ATOM 629 CA ARG B 22 4.243 -5.291 12.133 1.00 0.00 C ATOM 630 C ARG B 22 2.843 -5.552 11.533 1.00 0.00 C ATOM 631 O ARG B 22 1.868 -5.675 12.281 1.00 0.00 O ATOM 632 CB ARG B 22 4.343 -3.850 12.672 1.00 0.00 C ATOM 633 CG ARG B 22 5.596 -3.644 13.539 1.00 0.00 C ATOM 634 CD ARG B 22 5.938 -2.157 13.639 1.00 0.00 C ATOM 635 NE ARG B 22 7.172 -1.935 14.413 1.00 0.00 N ATOM 636 CZ ARG B 22 7.281 -1.813 15.732 1.00 0.00 C ATOM 637 NH1 ARG B 22 6.238 -1.888 16.534 1.00 0.00 N ATOM 638 NH2 ARG B 22 8.465 -1.612 16.270 1.00 0.00 N1+ ATOM 0 H ARG B 22 5.936 -6.377 11.567 1.00 0.00 H new ATOM 0 HA ARG B 22 4.334 -6.007 12.950 1.00 0.00 H new ATOM 0 HB2 ARG B 22 4.362 -3.151 11.836 1.00 0.00 H new ATOM 0 HB3 ARG B 22 3.454 -3.620 13.259 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.427 -4.052 14.535 1.00 0.00 H new ATOM 0 HG3 ARG B 22 6.437 -4.189 13.109 1.00 0.00 H new ATOM 0 HD2 ARG B 22 6.056 -1.742 12.638 1.00 0.00 H new ATOM 0 HD3 ARG B 22 5.112 -1.624 14.110 1.00 0.00 H new ATOM 0 HE ARG B 22 8.038 -1.868 13.878 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.307 -2.045 16.147 1.00 0.00 H new ATOM 0 HH12 ARG B 22 6.361 -1.789 17.542 1.00 0.00 H new ATOM 0 HH21 ARG B 22 9.292 -1.551 15.675 1.00 0.00 H new ATOM 0 HH22 ARG B 22 8.556 -1.517 17.282 1.00 0.00 H new ATOM 652 N GLY B 23 2.739 -5.676 10.208 1.00 0.00 N ATOM 653 CA GLY B 23 1.514 -5.961 9.458 1.00 0.00 C ATOM 654 C GLY B 23 0.691 -4.711 9.147 1.00 0.00 C ATOM 655 O GLY B 23 0.950 -3.611 9.633 1.00 0.00 O ATOM 0 H GLY B 23 3.550 -5.575 9.597 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.776 -6.457 8.523 1.00 0.00 H new ATOM 0 HA3 GLY B 23 0.901 -6.659 10.029 1.00 0.00 H new ATOM 659 N HIS B 24 -0.346 -4.910 8.344 1.00 0.00 N ATOM 660 CA HIS B 24 -1.288 -3.884 7.890 1.00 0.00 C ATOM 661 C HIS B 24 -2.646 -4.520 7.528 1.00 0.00 C ATOM 662 O HIS B 24 -2.723 -5.720 7.239 1.00 0.00 O ATOM 663 CB HIS B 24 -0.658 -3.107 6.723 1.00 0.00 C ATOM 664 CG HIS B 24 -0.195 -3.977 5.588 1.00 0.00 C ATOM 665 ND1 HIS B 24 -1.024 -4.518 4.610 1.00 0.00 N ATOM 666 CD2 HIS B 24 1.102 -4.286 5.295 1.00 0.00 C ATOM 667 CE1 HIS B 24 -0.204 -5.129 3.742 1.00 0.00 C ATOM 668 NE2 HIS B 24 1.078 -5.019 4.132 1.00 0.00 N ATOM 0 H HIS B 24 -0.567 -5.833 7.971 1.00 0.00 H new ATOM 0 HA HIS B 24 -1.490 -3.173 8.691 1.00 0.00 H new ATOM 0 HB2 HIS B 24 -1.385 -2.389 6.344 1.00 0.00 H new ATOM 0 HB3 HIS B 24 0.190 -2.534 7.097 1.00 0.00 H new ATOM 0 HD2 HIS B 24 1.976 -4.009 5.865 1.00 0.00 H new ATOM 0 HE1 HIS B 24 -0.530 -5.641 2.849 1.00 0.00 H new ATOM 0 HE2 HIS B 24 1.888 -5.410 3.651 1.00 0.00 H new ATOM 676 N PHE B 25 -3.727 -3.735 7.577 1.00 0.00 N ATOM 677 CA PHE B 25 -5.096 -4.250 7.430 1.00 0.00 C ATOM 678 C PHE B 25 -5.564 -4.406 5.969 1.00 0.00 C ATOM 679 O PHE B 25 -6.564 -5.079 5.721 1.00 0.00 O ATOM 680 CB PHE B 25 -6.050 -3.396 8.278 1.00 0.00 C ATOM 681 CG PHE B 25 -6.025 -1.903 8.012 1.00 0.00 C ATOM 682 CD1 PHE B 25 -6.665 -1.379 6.872 1.00 0.00 C ATOM 683 CD2 PHE B 25 -5.385 -1.033 8.918 1.00 0.00 C ATOM 684 CE1 PHE B 25 -6.680 0.008 6.647 1.00 0.00 C ATOM 685 CE2 PHE B 25 -5.419 0.355 8.701 1.00 0.00 C ATOM 686 CZ PHE B 25 -6.079 0.876 7.574 1.00 0.00 C ATOM 0 H PHE B 25 -3.680 -2.726 7.719 1.00 0.00 H new ATOM 0 HA PHE B 25 -5.104 -5.273 7.805 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.066 -3.756 8.118 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -5.815 -3.561 9.330 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -7.145 -2.044 6.170 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -4.869 -1.433 9.778 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -7.153 0.407 5.762 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -4.938 1.022 9.401 1.00 0.00 H new ATOM 0 HZ PHE B 25 -6.124 1.944 7.421 1.00 0.00 H new ATOM 696 N TYR B 26 -4.844 -3.843 4.990 1.00 0.00 N ATOM 697 CA TYR B 26 -5.063 -4.119 3.563 1.00 0.00 C ATOM 698 C TYR B 26 -4.387 -5.445 3.145 1.00 0.00 C ATOM 699 O TYR B 26 -3.245 -5.473 2.684 1.00 0.00 O ATOM 700 CB TYR B 26 -4.607 -2.919 2.714 1.00 0.00 C ATOM 701 CG TYR B 26 -4.593 -3.201 1.219 1.00 0.00 C ATOM 702 CD1 TYR B 26 -5.797 -3.425 0.520 1.00 0.00 C ATOM 703 CD2 TYR B 26 -3.366 -3.341 0.544 1.00 0.00 C ATOM 704 CE1 TYR B 26 -5.768 -3.803 -0.837 1.00 0.00 C ATOM 705 CE2 TYR B 26 -3.328 -3.720 -0.805 1.00 0.00 C ATOM 706 CZ TYR B 26 -4.530 -3.954 -1.505 1.00 0.00 C ATOM 707 OH TYR B 26 -4.489 -4.339 -2.811 1.00 0.00 O ATOM 0 H TYR B 26 -4.089 -3.180 5.166 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.130 -4.252 3.383 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.267 -2.074 2.910 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.607 -2.621 3.029 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -6.744 -3.307 1.026 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -2.442 -3.154 1.072 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -6.692 -3.978 -1.368 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -2.379 -3.833 -1.308 1.00 0.00 H new ATOM 0 HH TYR B 26 -3.690 -3.964 -3.238 1.00 0.00 H new ATOM 717 N THR B 27 -5.110 -6.560 3.298 1.00 0.00 N ATOM 718 CA THR B 27 -4.679 -7.907 2.882 1.00 0.00 C ATOM 719 C THR B 27 -5.649 -8.446 1.819 1.00 0.00 C ATOM 720 O THR B 27 -6.691 -9.001 2.186 1.00 0.00 O ATOM 721 CB THR B 27 -4.525 -8.838 4.096 1.00 0.00 C ATOM 722 OG1 THR B 27 -5.669 -8.779 4.925 1.00 0.00 O ATOM 723 CG2 THR B 27 -3.305 -8.430 4.932 1.00 0.00 C ATOM 0 H THR B 27 -6.036 -6.554 3.725 1.00 0.00 H new ATOM 0 HA THR B 27 -3.690 -7.856 2.426 1.00 0.00 H new ATOM 0 HB THR B 27 -4.398 -9.852 3.717 1.00 0.00 H new ATOM 0 HG1 THR B 27 -6.477 -8.826 4.372 1.00 0.00 H new ATOM 0 HG21 THR B 27 -3.210 -9.099 5.787 1.00 0.00 H new ATOM 0 HG22 THR B 27 -2.406 -8.495 4.319 1.00 0.00 H new ATOM 0 HG23 THR B 27 -3.431 -7.406 5.284 1.00 0.00 H new ATOM 731 N PRO B 28 -5.360 -8.254 0.512 1.00 0.00 N ATOM 732 CA PRO B 28 -6.249 -8.635 -0.582 1.00 0.00 C ATOM 733 C PRO B 28 -6.261 -10.152 -0.816 1.00 0.00 C ATOM 734 O PRO B 28 -5.348 -10.872 -0.407 1.00 0.00 O ATOM 735 CB PRO B 28 -5.731 -7.884 -1.814 1.00 0.00 C ATOM 736 CG PRO B 28 -4.233 -7.770 -1.539 1.00 0.00 C ATOM 737 CD PRO B 28 -4.183 -7.579 -0.025 1.00 0.00 C ATOM 0 HA PRO B 28 -7.282 -8.374 -0.354 1.00 0.00 H new ATOM 0 HB2 PRO B 28 -5.932 -8.431 -2.735 1.00 0.00 H new ATOM 0 HB3 PRO B 28 -6.199 -6.905 -1.916 1.00 0.00 H new ATOM 0 HG2 PRO B 28 -3.695 -8.665 -1.852 1.00 0.00 H new ATOM 0 HG3 PRO B 28 -3.787 -6.928 -2.068 1.00 0.00 H new ATOM 0 HD2 PRO B 28 -3.269 -8.003 0.390 1.00 0.00 H new ATOM 0 HD3 PRO B 28 -4.190 -6.520 0.234 1.00 0.00 H new