USER MOD reduce.3.24.130724 H: found=0, std=0, add=286, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 287 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 8 THR OG1 : rot 72:sc= 0.316 USER MOD Set 1.2: A 9 SER OG : rot 180:sc= -0.76 USER MOD Single : A 5 GLN : amide:sc= -0.0657 K(o=-0.066,f=-4.1!) USER MOD Single : A 12 SER OG : rot 180:sc= -0.341 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.0707 K(o=-0.071,f=-2.3!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0455 K(o=-0.045,f=-0.69) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -0.336 F(o=-1.1,f=-0.34) USER MOD Single : B 9 SER OG : rot -86:sc= 0.15! USER MOD Single : B 26 TYR OH : rot 63:sc= 0.865 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 -0.292 6.977 4.521 1.00 0.00 N ATOM 30 CA GLY A 3 0.424 7.537 3.341 1.00 0.00 C ATOM 31 C GLY A 3 1.531 6.566 2.937 1.00 0.00 C ATOM 32 O GLY A 3 1.283 5.538 2.340 1.00 0.00 O ATOM 0 HA2 GLY A 3 -0.269 7.686 2.513 1.00 0.00 H new ATOM 0 HA3 GLY A 3 0.846 8.513 3.582 1.00 0.00 H new ATOM 36 N GLU A 4 2.751 6.875 3.270 1.00 0.00 N ATOM 37 CA GLU A 4 3.872 5.968 2.925 1.00 0.00 C ATOM 38 C GLU A 4 4.810 5.886 4.139 1.00 0.00 C ATOM 39 O GLU A 4 5.941 5.455 4.036 1.00 0.00 O ATOM 40 CB GLU A 4 4.589 6.508 1.673 1.00 0.00 C ATOM 41 CG GLU A 4 5.970 7.043 2.031 1.00 0.00 C ATOM 42 CD GLU A 4 6.448 8.016 0.952 1.00 0.00 C ATOM 43 OE1 GLU A 4 5.608 8.537 0.237 1.00 0.00 O ATOM 44 OE2 GLU A 4 7.647 8.225 0.859 1.00 0.00 O ATOM 0 H GLU A 4 3.019 7.723 3.770 1.00 0.00 H new ATOM 0 HA GLU A 4 3.518 4.963 2.693 1.00 0.00 H new ATOM 0 HB2 GLU A 4 4.682 5.715 0.931 1.00 0.00 H new ATOM 0 HB3 GLU A 4 3.993 7.300 1.220 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.935 7.546 2.997 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.676 6.218 2.127 1.00 0.00 H new ATOM 51 N GLN A 5 4.333 6.307 5.285 1.00 0.00 N ATOM 52 CA GLN A 5 5.166 6.276 6.522 1.00 0.00 C ATOM 53 C GLN A 5 6.041 5.026 6.529 1.00 0.00 C ATOM 54 O GLN A 5 7.213 5.083 6.839 1.00 0.00 O ATOM 55 CB GLN A 5 4.253 6.266 7.748 1.00 0.00 C ATOM 56 CG GLN A 5 4.194 7.671 8.353 1.00 0.00 C ATOM 57 CD GLN A 5 3.111 8.488 7.646 1.00 0.00 C ATOM 58 OE1 GLN A 5 2.357 7.962 6.850 1.00 0.00 O ATOM 59 NE2 GLN A 5 3.003 9.762 7.903 1.00 0.00 N ATOM 0 H GLN A 5 3.390 6.675 5.415 1.00 0.00 H new ATOM 0 HA GLN A 5 5.805 7.159 6.547 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.252 5.937 7.467 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.626 5.556 8.486 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.980 7.610 9.420 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.161 8.163 8.250 1.00 0.00 H new ATOM 0 HE21 GLN A 5 3.636 10.203 8.571 1.00 0.00 H new ATOM 0 HE22 GLN A 5 2.286 10.317 7.436 1.00 0.00 H new ATOM 68 N CYS A 6 5.486 3.896 6.187 1.00 0.00 N ATOM 69 CA CYS A 6 6.300 2.651 6.172 1.00 0.00 C ATOM 70 C CYS A 6 7.515 2.854 5.262 1.00 0.00 C ATOM 71 O CYS A 6 7.470 2.580 4.080 1.00 0.00 O ATOM 72 CB CYS A 6 5.456 1.490 5.652 1.00 0.00 C ATOM 73 SG CYS A 6 6.081 -0.050 6.362 1.00 0.00 S ATOM 0 H CYS A 6 4.509 3.782 5.919 1.00 0.00 H new ATOM 0 HA CYS A 6 6.636 2.422 7.184 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.410 1.633 5.923 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.501 1.449 4.564 1.00 0.00 H new ATOM 78 N CYS A 7 8.600 3.338 5.802 1.00 0.00 N ATOM 79 CA CYS A 7 9.813 3.562 4.967 1.00 0.00 C ATOM 80 C CYS A 7 11.031 2.981 5.682 1.00 0.00 C ATOM 81 O CYS A 7 11.920 2.425 5.067 1.00 0.00 O ATOM 82 CB CYS A 7 10.014 5.062 4.749 1.00 0.00 C ATOM 83 SG CYS A 7 11.305 5.323 3.507 1.00 0.00 S ATOM 0 H CYS A 7 8.698 3.588 6.786 1.00 0.00 H new ATOM 0 HA CYS A 7 9.688 3.072 4.002 1.00 0.00 H new ATOM 0 HB2 CYS A 7 9.081 5.521 4.422 1.00 0.00 H new ATOM 0 HB3 CYS A 7 10.294 5.542 5.687 1.00 0.00 H new ATOM 88 N THR A 8 11.077 3.096 6.982 1.00 0.00 N ATOM 89 CA THR A 8 12.232 2.541 7.740 1.00 0.00 C ATOM 90 C THR A 8 11.922 1.096 8.130 1.00 0.00 C ATOM 91 O THR A 8 12.302 0.628 9.185 1.00 0.00 O ATOM 92 CB THR A 8 12.464 3.374 9.002 1.00 0.00 C ATOM 93 OG1 THR A 8 11.481 3.043 9.973 1.00 0.00 O ATOM 94 CG2 THR A 8 12.364 4.861 8.658 1.00 0.00 C ATOM 0 H THR A 8 10.363 3.551 7.551 1.00 0.00 H new ATOM 0 HA THR A 8 13.129 2.571 7.121 1.00 0.00 H new ATOM 0 HB THR A 8 13.456 3.162 9.402 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.661 2.148 10.329 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.529 5.454 9.557 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.118 5.114 7.913 1.00 0.00 H new ATOM 0 HG23 THR A 8 11.373 5.076 8.258 1.00 0.00 H new ATOM 102 N SER A 9 11.226 0.389 7.284 1.00 0.00 N ATOM 103 CA SER A 9 10.876 -1.025 7.590 1.00 0.00 C ATOM 104 C SER A 9 9.972 -1.559 6.477 1.00 0.00 C ATOM 105 O SER A 9 9.864 -0.969 5.421 1.00 0.00 O ATOM 106 CB SER A 9 10.135 -1.089 8.926 1.00 0.00 C ATOM 107 OG SER A 9 9.619 0.199 9.238 1.00 0.00 O ATOM 0 H SER A 9 10.882 0.733 6.387 1.00 0.00 H new ATOM 0 HA SER A 9 11.782 -1.628 7.654 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.324 -1.815 8.871 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.810 -1.424 9.714 1.00 0.00 H new ATOM 0 HG SER A 9 9.142 0.162 10.093 1.00 0.00 H new ATOM 113 N ILE A 10 9.320 -2.664 6.702 1.00 0.00 N ATOM 114 CA ILE A 10 8.427 -3.219 5.650 1.00 0.00 C ATOM 115 C ILE A 10 7.078 -3.594 6.276 1.00 0.00 C ATOM 116 O ILE A 10 6.996 -4.441 7.143 1.00 0.00 O ATOM 117 CB ILE A 10 9.103 -4.443 5.011 1.00 0.00 C ATOM 118 CG1 ILE A 10 8.673 -4.553 3.550 1.00 0.00 C ATOM 119 CG2 ILE A 10 8.724 -5.728 5.753 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.801 -5.189 2.738 1.00 0.00 C ATOM 0 H ILE A 10 9.367 -3.205 7.566 1.00 0.00 H new ATOM 0 HA ILE A 10 8.248 -2.477 4.872 1.00 0.00 H new ATOM 0 HB ILE A 10 10.184 -4.315 5.074 1.00 0.00 H new ATOM 0 HG12 ILE A 10 7.768 -5.155 3.470 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.436 -3.566 3.153 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.215 -6.579 5.281 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.043 -5.655 6.793 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.643 -5.865 5.714 1.00 0.00 H new ATOM 0 HD11 ILE A 10 9.497 -5.269 1.694 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.695 -4.569 2.809 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.016 -6.183 3.131 1.00 0.00 H new ATOM 132 N CYS A 11 6.021 -2.961 5.847 1.00 0.00 N ATOM 133 CA CYS A 11 4.680 -3.269 6.420 1.00 0.00 C ATOM 134 C CYS A 11 4.020 -4.387 5.611 1.00 0.00 C ATOM 135 O CYS A 11 3.616 -4.196 4.481 1.00 0.00 O ATOM 136 CB CYS A 11 3.810 -2.011 6.369 1.00 0.00 C ATOM 137 SG CYS A 11 4.530 -0.751 7.444 1.00 0.00 S ATOM 0 H CYS A 11 6.028 -2.242 5.123 1.00 0.00 H new ATOM 0 HA CYS A 11 4.790 -3.594 7.454 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.745 -1.640 5.346 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.794 -2.243 6.689 1.00 0.00 H new ATOM 142 N SER A 12 3.909 -5.555 6.184 1.00 0.00 N ATOM 143 CA SER A 12 3.276 -6.687 5.450 1.00 0.00 C ATOM 144 C SER A 12 1.997 -6.202 4.769 1.00 0.00 C ATOM 145 O SER A 12 1.185 -5.519 5.361 1.00 0.00 O ATOM 146 CB SER A 12 2.936 -7.808 6.435 1.00 0.00 C ATOM 147 OG SER A 12 2.357 -7.245 7.604 1.00 0.00 O ATOM 0 H SER A 12 4.229 -5.774 7.128 1.00 0.00 H new ATOM 0 HA SER A 12 3.968 -7.063 4.697 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.244 -8.514 5.976 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.836 -8.366 6.693 1.00 0.00 H new ATOM 0 HG SER A 12 2.136 -7.960 8.237 1.00 0.00 H new ATOM 153 N LEU A 13 1.810 -6.550 3.526 1.00 0.00 N ATOM 154 CA LEU A 13 0.585 -6.114 2.802 1.00 0.00 C ATOM 155 C LEU A 13 -0.656 -6.581 3.564 1.00 0.00 C ATOM 156 O LEU A 13 -1.622 -5.858 3.704 1.00 0.00 O ATOM 157 CB LEU A 13 0.587 -6.725 1.407 1.00 0.00 C ATOM 158 CG LEU A 13 1.435 -5.847 0.493 1.00 0.00 C ATOM 159 CD1 LEU A 13 2.803 -6.495 0.293 1.00 0.00 C ATOM 160 CD2 LEU A 13 0.733 -5.693 -0.851 1.00 0.00 C ATOM 0 H LEU A 13 2.456 -7.120 2.979 1.00 0.00 H new ATOM 0 HA LEU A 13 0.571 -5.027 2.727 1.00 0.00 H new ATOM 0 HB2 LEU A 13 0.989 -7.738 1.438 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.431 -6.797 1.024 1.00 0.00 H new ATOM 0 HG LEU A 13 1.567 -4.864 0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 13 3.410 -5.868 -0.360 1.00 0.00 H new ATOM 0 HD12 LEU A 13 3.299 -6.602 1.257 1.00 0.00 H new ATOM 0 HD13 LEU A 13 2.677 -7.478 -0.161 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.337 -5.066 -1.507 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.601 -6.674 -1.307 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -0.242 -5.229 -0.701 1.00 0.00 H new ATOM 172 N TYR A 14 -0.634 -7.789 4.055 1.00 0.00 N ATOM 173 CA TYR A 14 -1.806 -8.318 4.809 1.00 0.00 C ATOM 174 C TYR A 14 -2.255 -7.294 5.856 1.00 0.00 C ATOM 175 O TYR A 14 -3.424 -7.186 6.169 1.00 0.00 O ATOM 176 CB TYR A 14 -1.408 -9.622 5.504 1.00 0.00 C ATOM 177 CG TYR A 14 -2.473 -10.020 6.496 1.00 0.00 C ATOM 178 CD1 TYR A 14 -3.583 -10.760 6.074 1.00 0.00 C ATOM 179 CD2 TYR A 14 -2.350 -9.650 7.840 1.00 0.00 C ATOM 180 CE1 TYR A 14 -4.569 -11.130 6.995 1.00 0.00 C ATOM 181 CE2 TYR A 14 -3.334 -10.019 8.761 1.00 0.00 C ATOM 182 CZ TYR A 14 -4.445 -10.760 8.339 1.00 0.00 C ATOM 183 OH TYR A 14 -5.416 -11.124 9.250 1.00 0.00 O ATOM 0 H TYR A 14 0.149 -8.436 3.966 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.629 -8.505 4.119 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.273 -10.412 4.765 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -0.453 -9.496 6.014 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -3.679 -11.046 5.037 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -1.493 -9.079 8.166 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -5.426 -11.701 6.669 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.238 -9.733 9.798 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.174 -10.788 10.138 1.00 0.00 H new ATOM 193 N GLN A 15 -1.339 -6.545 6.405 1.00 0.00 N ATOM 194 CA GLN A 15 -1.713 -5.538 7.428 1.00 0.00 C ATOM 195 C GLN A 15 -2.496 -4.400 6.766 1.00 0.00 C ATOM 196 O GLN A 15 -3.462 -3.900 7.307 1.00 0.00 O ATOM 197 CB GLN A 15 -0.433 -4.988 8.052 1.00 0.00 C ATOM 198 CG GLN A 15 -0.108 -5.776 9.321 1.00 0.00 C ATOM 199 CD GLN A 15 0.144 -4.807 10.478 1.00 0.00 C ATOM 200 OE1 GLN A 15 1.148 -4.124 10.506 1.00 0.00 O ATOM 201 NE2 GLN A 15 -0.733 -4.719 11.441 1.00 0.00 N ATOM 0 H GLN A 15 -0.344 -6.590 6.186 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.337 -5.995 8.196 1.00 0.00 H new ATOM 0 HB2 GLN A 15 0.392 -5.063 7.343 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -0.555 -3.931 8.288 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.933 -6.445 9.567 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.771 -6.400 9.158 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.576 -5.293 11.417 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -0.575 -4.076 12.217 1.00 0.00 H new ATOM 210 N LEU A 16 -2.084 -3.990 5.598 1.00 0.00 N ATOM 211 CA LEU A 16 -2.799 -2.887 4.894 1.00 0.00 C ATOM 212 C LEU A 16 -4.150 -3.395 4.381 1.00 0.00 C ATOM 213 O LEU A 16 -4.983 -2.629 3.940 1.00 0.00 O ATOM 214 CB LEU A 16 -1.950 -2.417 3.707 1.00 0.00 C ATOM 215 CG LEU A 16 -1.125 -1.178 4.084 1.00 0.00 C ATOM 216 CD1 LEU A 16 -0.677 -1.258 5.548 1.00 0.00 C ATOM 217 CD2 LEU A 16 0.114 -1.114 3.187 1.00 0.00 C ATOM 0 H LEU A 16 -1.281 -4.372 5.099 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.963 -2.059 5.584 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.285 -3.220 3.389 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.597 -2.185 2.861 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.740 -0.288 3.949 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.093 -0.372 5.799 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.553 -1.310 6.194 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.065 -2.148 5.693 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.707 -0.237 3.447 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.714 -2.013 3.330 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.195 -1.047 2.144 1.00 0.00 H new ATOM 229 N GLU A 17 -4.370 -4.682 4.423 1.00 0.00 N ATOM 230 CA GLU A 17 -5.663 -5.238 3.925 1.00 0.00 C ATOM 231 C GLU A 17 -6.824 -4.706 4.765 1.00 0.00 C ATOM 232 O GLU A 17 -7.958 -4.690 4.335 1.00 0.00 O ATOM 233 CB GLU A 17 -5.634 -6.760 4.020 1.00 0.00 C ATOM 234 CG GLU A 17 -4.951 -7.331 2.778 1.00 0.00 C ATOM 235 CD GLU A 17 -4.995 -8.860 2.830 1.00 0.00 C ATOM 236 OE1 GLU A 17 -5.940 -9.387 3.393 1.00 0.00 O ATOM 237 OE2 GLU A 17 -4.082 -9.477 2.306 1.00 0.00 O ATOM 0 H GLU A 17 -3.710 -5.373 4.781 1.00 0.00 H new ATOM 0 HA GLU A 17 -5.801 -4.934 2.887 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -5.099 -7.070 4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -6.648 -7.150 4.103 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.450 -6.972 1.878 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.918 -6.988 2.728 1.00 0.00 H new ATOM 244 N ASN A 18 -6.551 -4.282 5.965 1.00 0.00 N ATOM 245 CA ASN A 18 -7.640 -3.761 6.839 1.00 0.00 C ATOM 246 C ASN A 18 -8.305 -2.545 6.186 1.00 0.00 C ATOM 247 O ASN A 18 -9.415 -2.183 6.519 1.00 0.00 O ATOM 248 CB ASN A 18 -7.048 -3.346 8.185 1.00 0.00 C ATOM 249 CG ASN A 18 -6.589 -4.591 8.947 1.00 0.00 C ATOM 250 OD1 ASN A 18 -6.592 -5.681 8.412 1.00 0.00 O ATOM 251 ND2 ASN A 18 -6.192 -4.472 10.185 1.00 0.00 N ATOM 0 H ASN A 18 -5.620 -4.273 6.381 1.00 0.00 H new ATOM 0 HA ASN A 18 -8.387 -4.542 6.983 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -6.207 -2.670 8.031 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.791 -2.803 8.769 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -5.884 -5.295 10.703 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.190 -3.556 10.634 1.00 0.00 H new ATOM 258 N TYR A 19 -7.632 -1.901 5.272 1.00 0.00 N ATOM 259 CA TYR A 19 -8.229 -0.699 4.619 1.00 0.00 C ATOM 260 C TYR A 19 -8.785 -1.061 3.238 1.00 0.00 C ATOM 261 O TYR A 19 -8.935 -0.211 2.383 1.00 0.00 O ATOM 262 CB TYR A 19 -7.154 0.378 4.466 1.00 0.00 C ATOM 263 CG TYR A 19 -6.342 0.462 5.736 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.904 1.015 6.892 1.00 0.00 C ATOM 265 CD2 TYR A 19 -5.026 -0.017 5.758 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.152 1.089 8.069 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.274 0.059 6.933 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.836 0.612 8.091 1.00 0.00 C ATOM 269 OH TYR A 19 -4.094 0.685 9.252 1.00 0.00 O ATOM 0 H TYR A 19 -6.698 -2.153 4.949 1.00 0.00 H new ATOM 0 HA TYR A 19 -9.044 -0.327 5.240 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.506 0.143 3.622 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.617 1.342 4.253 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.919 1.385 6.875 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.592 -0.445 4.866 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.587 1.514 8.961 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.259 -0.309 6.949 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.203 0.309 9.095 1.00 0.00 H new ATOM 279 N CYS A 20 -9.096 -2.307 3.008 1.00 0.00 N ATOM 280 CA CYS A 20 -9.647 -2.701 1.682 1.00 0.00 C ATOM 281 C CYS A 20 -11.158 -2.456 1.675 1.00 0.00 C ATOM 282 O CYS A 20 -11.801 -2.433 2.706 1.00 0.00 O ATOM 283 CB CYS A 20 -9.301 -4.185 1.414 1.00 0.00 C ATOM 284 SG CYS A 20 -10.766 -5.173 0.976 1.00 0.00 S ATOM 0 H CYS A 20 -8.992 -3.068 3.680 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.207 -2.103 0.884 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.572 -4.245 0.606 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.831 -4.611 2.300 1.00 0.00 H new ATOM 289 N ASN A 21 -11.727 -2.272 0.518 1.00 0.00 N ATOM 290 CA ASN A 21 -13.195 -2.030 0.440 1.00 0.00 C ATOM 291 C ASN A 21 -13.940 -3.225 1.036 1.00 0.00 C ATOM 292 O ASN A 21 -13.648 -4.340 0.637 1.00 0.00 O ATOM 293 CB ASN A 21 -13.607 -1.851 -1.023 1.00 0.00 C ATOM 294 CG ASN A 21 -14.328 -0.515 -1.191 1.00 0.00 C ATOM 295 OD1 ASN A 21 -15.297 -0.241 -0.511 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.890 0.335 -2.076 1.00 0.00 N ATOM 0 H ASN A 21 -11.240 -2.279 -0.378 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.444 -1.129 1.000 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -12.728 -1.885 -1.666 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.258 -2.669 -1.331 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -14.361 1.232 -2.199 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -13.076 0.104 -2.646 1.00 0.00 H new ATOM 368 N HIS B 5 9.811 -2.081 -0.082 1.00 0.00 N ATOM 369 CA HIS B 5 9.642 -0.996 0.926 1.00 0.00 C ATOM 370 C HIS B 5 8.505 -0.070 0.489 1.00 0.00 C ATOM 371 O HIS B 5 8.014 -0.156 -0.619 1.00 0.00 O ATOM 372 CB HIS B 5 10.940 -0.190 1.035 1.00 0.00 C ATOM 373 CG HIS B 5 12.081 -1.118 1.345 1.00 0.00 C ATOM 374 ND1 HIS B 5 12.138 -2.480 1.504 1.00 0.00 N flip ATOM 375 CD2 HIS B 5 13.376 -0.661 1.532 1.00 0.00 C flip ATOM 376 CE1 HIS B 5 13.446 -2.865 1.782 1.00 0.00 C flip ATOM 377 NE2 HIS B 5 14.151 -1.730 1.788 1.00 0.00 N flip ATOM 0 HA HIS B 5 9.405 -1.435 1.895 1.00 0.00 H new ATOM 0 HB2 HIS B 5 11.131 0.340 0.102 1.00 0.00 H new ATOM 0 HB3 HIS B 5 10.848 0.564 1.817 1.00 0.00 H new ATOM 0 HD1 HIS B 5 11.342 -3.114 1.430 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.703 0.367 1.481 1.00 0.00 H new ATOM 0 HE1 HIS B 5 13.813 -3.866 1.956 1.00 0.00 H new ATOM 385 N LEU B 6 8.080 0.815 1.350 1.00 0.00 N ATOM 386 CA LEU B 6 6.973 1.742 0.978 1.00 0.00 C ATOM 387 C LEU B 6 7.442 3.186 1.151 1.00 0.00 C ATOM 388 O LEU B 6 7.147 3.834 2.136 1.00 0.00 O ATOM 389 CB LEU B 6 5.755 1.482 1.872 1.00 0.00 C ATOM 390 CG LEU B 6 5.493 -0.025 1.982 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.578 -0.667 0.598 1.00 0.00 C ATOM 392 CD2 LEU B 6 6.532 -0.665 2.906 1.00 0.00 C ATOM 0 H LEU B 6 8.450 0.936 2.293 1.00 0.00 H new ATOM 0 HA LEU B 6 6.693 1.573 -0.062 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.925 1.902 2.863 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.879 1.982 1.460 1.00 0.00 H new ATOM 0 HG LEU B 6 4.496 -0.184 2.394 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.391 -1.738 0.681 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.832 -0.218 -0.058 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.572 -0.504 0.182 1.00 0.00 H new ATOM 0 HD21 LEU B 6 6.342 -1.736 2.981 1.00 0.00 H new ATOM 0 HD22 LEU B 6 7.530 -0.501 2.500 1.00 0.00 H new ATOM 0 HD23 LEU B 6 6.465 -0.214 3.896 1.00 0.00 H new ATOM 404 N CYS B 7 8.169 3.694 0.196 1.00 0.00 N ATOM 405 CA CYS B 7 8.660 5.095 0.293 1.00 0.00 C ATOM 406 C CYS B 7 8.537 5.766 -1.076 1.00 0.00 C ATOM 407 O CYS B 7 8.094 5.165 -2.033 1.00 0.00 O ATOM 408 CB CYS B 7 10.126 5.094 0.731 1.00 0.00 C ATOM 409 SG CYS B 7 10.370 6.333 2.027 1.00 0.00 S ATOM 0 H CYS B 7 8.445 3.197 -0.651 1.00 0.00 H new ATOM 0 HA CYS B 7 8.065 5.642 1.025 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.406 4.107 1.099 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.771 5.311 -0.120 1.00 0.00 H new ATOM 414 N GLY B 8 8.925 7.007 -1.178 1.00 0.00 N ATOM 415 CA GLY B 8 8.829 7.710 -2.488 1.00 0.00 C ATOM 416 C GLY B 8 7.397 7.611 -3.017 1.00 0.00 C ATOM 417 O GLY B 8 7.146 7.789 -4.192 1.00 0.00 O ATOM 0 H GLY B 8 9.304 7.564 -0.412 1.00 0.00 H new ATOM 0 HA2 GLY B 8 9.114 8.756 -2.373 1.00 0.00 H new ATOM 0 HA3 GLY B 8 9.523 7.267 -3.202 1.00 0.00 H new ATOM 421 N SER B 9 6.455 7.329 -2.158 1.00 0.00 N ATOM 422 CA SER B 9 5.036 7.221 -2.607 1.00 0.00 C ATOM 423 C SER B 9 4.824 5.877 -3.310 1.00 0.00 C ATOM 424 O SER B 9 4.198 5.801 -4.349 1.00 0.00 O ATOM 425 CB SER B 9 4.718 8.363 -3.574 1.00 0.00 C ATOM 426 OG SER B 9 4.935 7.928 -4.910 1.00 0.00 O ATOM 0 H SER B 9 6.607 7.168 -1.162 1.00 0.00 H new ATOM 0 HA SER B 9 4.375 7.285 -1.743 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.684 8.683 -3.448 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.347 9.225 -3.354 1.00 0.00 H new ATOM 0 HG SER B 9 5.877 8.057 -5.147 1.00 0.00 H new ATOM 432 N GLU B 10 5.341 4.816 -2.754 1.00 0.00 N ATOM 433 CA GLU B 10 5.170 3.482 -3.394 1.00 0.00 C ATOM 434 C GLU B 10 4.263 2.600 -2.531 1.00 0.00 C ATOM 435 O GLU B 10 4.103 1.424 -2.789 1.00 0.00 O ATOM 436 CB GLU B 10 6.538 2.813 -3.542 1.00 0.00 C ATOM 437 CG GLU B 10 7.320 3.493 -4.667 1.00 0.00 C ATOM 438 CD GLU B 10 8.555 2.657 -5.008 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.390 1.611 -5.616 1.00 0.00 O ATOM 440 OE2 GLU B 10 9.646 3.076 -4.656 1.00 0.00 O ATOM 0 H GLU B 10 5.874 4.815 -1.884 1.00 0.00 H new ATOM 0 HA GLU B 10 4.714 3.611 -4.376 1.00 0.00 H new ATOM 0 HB2 GLU B 10 7.092 2.883 -2.606 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.414 1.752 -3.760 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.688 3.604 -5.548 1.00 0.00 H new ATOM 0 HG3 GLU B 10 7.619 4.496 -4.362 1.00 0.00 H new ATOM 447 N LEU B 11 3.665 3.153 -1.508 1.00 0.00 N ATOM 448 CA LEU B 11 2.774 2.331 -0.641 1.00 0.00 C ATOM 449 C LEU B 11 1.477 2.021 -1.391 1.00 0.00 C ATOM 450 O LEU B 11 0.736 1.132 -1.024 1.00 0.00 O ATOM 451 CB LEU B 11 2.442 3.094 0.643 1.00 0.00 C ATOM 452 CG LEU B 11 1.656 2.179 1.589 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.589 1.114 2.169 1.00 0.00 C ATOM 454 CD2 LEU B 11 1.061 3.008 2.729 1.00 0.00 C ATOM 0 H LEU B 11 3.755 4.132 -1.238 1.00 0.00 H new ATOM 0 HA LEU B 11 3.285 1.403 -0.386 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.359 3.433 1.125 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.857 3.984 0.410 1.00 0.00 H new ATOM 0 HG LEU B 11 0.853 1.694 1.034 1.00 0.00 H new ATOM 0 HD11 LEU B 11 2.027 0.465 2.841 1.00 0.00 H new ATOM 0 HD12 LEU B 11 3.011 0.519 1.359 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.395 1.598 2.721 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.503 2.356 3.400 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.864 3.496 3.282 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.392 3.764 2.318 1.00 0.00 H new ATOM 466 N VAL B 12 1.197 2.742 -2.442 1.00 0.00 N ATOM 467 CA VAL B 12 -0.050 2.476 -3.207 1.00 0.00 C ATOM 468 C VAL B 12 -0.023 1.024 -3.693 1.00 0.00 C ATOM 469 O VAL B 12 -1.013 0.321 -3.644 1.00 0.00 O ATOM 470 CB VAL B 12 -0.144 3.474 -4.383 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.021 2.762 -5.734 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.491 4.197 -4.318 1.00 0.00 C ATOM 0 H VAL B 12 1.776 3.501 -2.802 1.00 0.00 H new ATOM 0 HA VAL B 12 -0.932 2.613 -2.582 1.00 0.00 H new ATOM 0 HB VAL B 12 0.678 4.184 -4.296 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.091 3.494 -6.539 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.941 2.252 -5.790 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.825 2.033 -5.835 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.565 4.903 -5.145 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.299 3.469 -4.389 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.570 4.735 -3.373 1.00 0.00 H new ATOM 482 N GLU B 13 1.112 0.565 -4.146 1.00 0.00 N ATOM 483 CA GLU B 13 1.209 -0.845 -4.615 1.00 0.00 C ATOM 484 C GLU B 13 0.841 -1.768 -3.455 1.00 0.00 C ATOM 485 O GLU B 13 0.104 -2.722 -3.610 1.00 0.00 O ATOM 486 CB GLU B 13 2.642 -1.137 -5.063 1.00 0.00 C ATOM 487 CG GLU B 13 2.706 -2.523 -5.708 1.00 0.00 C ATOM 488 CD GLU B 13 3.432 -2.429 -7.051 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.209 -1.503 -7.218 1.00 0.00 O ATOM 490 OE2 GLU B 13 3.199 -3.284 -7.890 1.00 0.00 O ATOM 0 H GLU B 13 1.975 1.105 -4.211 1.00 0.00 H new ATOM 0 HA GLU B 13 0.532 -1.008 -5.454 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.973 -0.379 -5.773 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.317 -1.091 -4.209 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.226 -3.218 -5.049 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.699 -2.915 -5.854 1.00 0.00 H new ATOM 497 N ALA B 14 1.346 -1.480 -2.287 1.00 0.00 N ATOM 498 CA ALA B 14 1.026 -2.323 -1.103 1.00 0.00 C ATOM 499 C ALA B 14 -0.486 -2.304 -0.871 1.00 0.00 C ATOM 500 O ALA B 14 -1.058 -3.243 -0.353 1.00 0.00 O ATOM 501 CB ALA B 14 1.736 -1.754 0.127 1.00 0.00 C ATOM 0 H ALA B 14 1.969 -0.694 -2.102 1.00 0.00 H new ATOM 0 HA ALA B 14 1.359 -3.347 -1.275 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.505 -2.368 0.997 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.813 -1.755 -0.042 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.397 -0.733 0.303 1.00 0.00 H new ATOM 507 N LEU B 15 -1.135 -1.236 -1.246 1.00 0.00 N ATOM 508 CA LEU B 15 -2.609 -1.146 -1.047 1.00 0.00 C ATOM 509 C LEU B 15 -3.335 -1.809 -2.222 1.00 0.00 C ATOM 510 O LEU B 15 -4.498 -2.147 -2.133 1.00 0.00 O ATOM 511 CB LEU B 15 -3.015 0.323 -0.957 1.00 0.00 C ATOM 512 CG LEU B 15 -2.561 0.890 0.385 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.217 2.372 0.230 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.693 0.731 1.401 1.00 0.00 C ATOM 0 H LEU B 15 -0.707 -0.420 -1.683 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.882 -1.660 -0.125 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.565 0.887 -1.774 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.096 0.420 -1.059 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.677 0.353 0.729 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.893 2.773 1.191 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.415 2.485 -0.499 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.097 2.916 -0.112 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.377 1.134 2.363 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.573 1.271 1.053 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.936 -0.326 1.512 1.00 0.00 H new ATOM 526 N GLU B 16 -2.659 -1.998 -3.321 1.00 0.00 N ATOM 527 CA GLU B 16 -3.315 -2.640 -4.497 1.00 0.00 C ATOM 528 C GLU B 16 -3.668 -4.088 -4.156 1.00 0.00 C ATOM 529 O GLU B 16 -4.685 -4.606 -4.571 1.00 0.00 O ATOM 530 CB GLU B 16 -2.357 -2.613 -5.686 1.00 0.00 C ATOM 531 CG GLU B 16 -2.376 -1.224 -6.326 1.00 0.00 C ATOM 532 CD GLU B 16 -1.797 -1.303 -7.739 1.00 0.00 C ATOM 533 OE1 GLU B 16 -1.405 -2.388 -8.137 1.00 0.00 O ATOM 534 OE2 GLU B 16 -1.755 -0.278 -8.399 1.00 0.00 O ATOM 0 H GLU B 16 -1.682 -1.737 -3.457 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.225 -2.097 -4.750 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -1.347 -2.860 -5.358 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.648 -3.366 -6.418 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.396 -0.842 -6.361 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -1.795 -0.526 -5.723 1.00 0.00 H new ATOM 541 N LEU B 17 -2.833 -4.745 -3.399 1.00 0.00 N ATOM 542 CA LEU B 17 -3.112 -6.159 -3.023 1.00 0.00 C ATOM 543 C LEU B 17 -4.085 -6.184 -1.843 1.00 0.00 C ATOM 544 O LEU B 17 -4.763 -7.162 -1.602 1.00 0.00 O ATOM 545 CB LEU B 17 -1.800 -6.834 -2.616 1.00 0.00 C ATOM 546 CG LEU B 17 -2.091 -8.144 -1.878 1.00 0.00 C ATOM 547 CD1 LEU B 17 -2.708 -9.151 -2.850 1.00 0.00 C ATOM 548 CD2 LEU B 17 -0.784 -8.712 -1.317 1.00 0.00 C ATOM 0 H LEU B 17 -1.966 -4.361 -3.023 1.00 0.00 H new ATOM 0 HA LEU B 17 -3.552 -6.689 -3.868 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -1.194 -7.032 -3.500 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.222 -6.167 -1.976 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.787 -7.955 -1.061 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.915 -10.083 -2.325 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -3.637 -8.747 -3.252 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -2.012 -9.342 -3.667 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -0.989 -9.645 -0.791 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -0.089 -8.902 -2.135 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.343 -7.995 -0.625 1.00 0.00 H new ATOM 560 N VAL B 18 -4.146 -5.115 -1.100 1.00 0.00 N ATOM 561 CA VAL B 18 -5.062 -5.070 0.071 1.00 0.00 C ATOM 562 C VAL B 18 -6.420 -5.654 -0.320 1.00 0.00 C ATOM 563 O VAL B 18 -6.750 -6.770 0.030 1.00 0.00 O ATOM 564 CB VAL B 18 -5.208 -3.613 0.538 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.524 -3.420 1.301 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.041 -3.280 1.463 1.00 0.00 C ATOM 0 H VAL B 18 -3.599 -4.268 -1.254 1.00 0.00 H new ATOM 0 HA VAL B 18 -4.655 -5.663 0.890 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.210 -2.956 -0.332 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -6.609 -2.382 1.623 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.362 -3.667 0.649 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.538 -4.073 2.174 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.130 -2.248 1.804 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.056 -3.949 2.323 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.102 -3.405 0.923 1.00 0.00 H new ATOM 576 N CYS B 19 -7.213 -4.912 -1.037 1.00 0.00 N ATOM 577 CA CYS B 19 -8.547 -5.437 -1.438 1.00 0.00 C ATOM 578 C CYS B 19 -8.410 -6.232 -2.739 1.00 0.00 C ATOM 579 O CYS B 19 -8.765 -7.391 -2.807 1.00 0.00 O ATOM 580 CB CYS B 19 -9.516 -4.271 -1.640 1.00 0.00 C ATOM 581 SG CYS B 19 -11.136 -4.711 -0.958 1.00 0.00 S ATOM 0 H CYS B 19 -6.998 -3.969 -1.362 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.933 -6.091 -0.656 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.133 -3.376 -1.149 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.607 -4.038 -2.701 1.00 0.00 H new ATOM 586 N GLY B 20 -7.889 -5.624 -3.768 1.00 0.00 N ATOM 587 CA GLY B 20 -7.723 -6.354 -5.059 1.00 0.00 C ATOM 588 C GLY B 20 -9.096 -6.739 -5.613 1.00 0.00 C ATOM 589 O GLY B 20 -9.344 -7.880 -5.948 1.00 0.00 O ATOM 0 H GLY B 20 -7.571 -4.655 -3.773 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.193 -5.728 -5.777 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -7.117 -7.248 -4.908 1.00 0.00 H new ATOM 593 N GLU B 21 -9.988 -5.795 -5.715 1.00 0.00 N ATOM 594 CA GLU B 21 -11.346 -6.098 -6.249 1.00 0.00 C ATOM 595 C GLU B 21 -12.126 -4.791 -6.382 1.00 0.00 C ATOM 596 O GLU B 21 -12.426 -4.341 -7.470 1.00 0.00 O ATOM 597 CB GLU B 21 -12.077 -7.036 -5.285 1.00 0.00 C ATOM 598 CG GLU B 21 -12.523 -8.294 -6.035 1.00 0.00 C ATOM 599 CD GLU B 21 -11.655 -9.478 -5.606 1.00 0.00 C ATOM 600 OE1 GLU B 21 -11.186 -9.467 -4.481 1.00 0.00 O ATOM 601 OE2 GLU B 21 -11.473 -10.376 -6.412 1.00 0.00 O ATOM 0 H GLU B 21 -9.835 -4.822 -5.451 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.263 -6.580 -7.223 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -11.422 -7.307 -4.457 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -12.942 -6.531 -4.855 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -13.572 -8.503 -5.825 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.439 -8.138 -7.111 1.00 0.00 H new ATOM 608 N ARG B 22 -12.445 -4.174 -5.280 1.00 0.00 N ATOM 609 CA ARG B 22 -13.190 -2.887 -5.331 1.00 0.00 C ATOM 610 C ARG B 22 -12.196 -1.741 -5.159 1.00 0.00 C ATOM 611 O ARG B 22 -12.448 -0.616 -5.544 1.00 0.00 O ATOM 612 CB ARG B 22 -14.211 -2.843 -4.195 1.00 0.00 C ATOM 613 CG ARG B 22 -15.555 -3.383 -4.686 1.00 0.00 C ATOM 614 CD ARG B 22 -16.663 -2.405 -4.298 1.00 0.00 C ATOM 615 NE ARG B 22 -16.929 -2.512 -2.828 1.00 0.00 N ATOM 616 CZ ARG B 22 -17.222 -3.657 -2.276 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.508 -4.694 -3.018 1.00 0.00 N ATOM 618 NH2 ARG B 22 -17.290 -3.751 -0.976 1.00 0.00 N ATOM 0 H ARG B 22 -12.221 -4.507 -4.342 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.708 -2.795 -6.285 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -13.856 -3.436 -3.352 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -14.328 -1.820 -3.838 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -15.534 -3.516 -5.768 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -15.749 -4.362 -4.248 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -16.370 -1.387 -4.552 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -17.571 -2.625 -4.860 1.00 0.00 H new ATOM 0 HE ARG B 22 -16.880 -1.674 -2.248 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.503 -4.611 -4.035 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -17.736 -5.587 -2.581 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -17.114 -2.931 -0.395 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -17.519 -4.645 -0.541 1.00 0.00 H new ATOM 632 N GLY B 23 -11.065 -2.026 -4.575 1.00 0.00 N ATOM 633 CA GLY B 23 -10.041 -0.967 -4.362 1.00 0.00 C ATOM 634 C GLY B 23 -9.810 -0.785 -2.862 1.00 0.00 C ATOM 635 O GLY B 23 -10.312 -1.540 -2.054 1.00 0.00 O ATOM 0 H GLY B 23 -10.806 -2.952 -4.235 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.108 -1.242 -4.855 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.373 -0.029 -4.807 1.00 0.00 H new ATOM 639 N PHE B 24 -9.057 0.207 -2.482 1.00 0.00 N ATOM 640 CA PHE B 24 -8.799 0.429 -1.032 1.00 0.00 C ATOM 641 C PHE B 24 -9.195 1.857 -0.655 1.00 0.00 C ATOM 642 O PHE B 24 -9.614 2.636 -1.486 1.00 0.00 O ATOM 643 CB PHE B 24 -7.310 0.223 -0.730 1.00 0.00 C ATOM 644 CG PHE B 24 -6.490 0.570 -1.950 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.478 -0.293 -3.053 1.00 0.00 C ATOM 646 CD2 PHE B 24 -5.742 1.753 -1.980 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.720 0.027 -4.183 1.00 0.00 C ATOM 648 CE2 PHE B 24 -4.983 2.072 -3.110 1.00 0.00 C ATOM 649 CZ PHE B 24 -4.972 1.210 -4.213 1.00 0.00 C ATOM 0 H PHE B 24 -8.609 0.873 -3.111 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.388 -0.282 -0.453 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.010 0.848 0.111 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.128 -0.812 -0.440 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.055 -1.206 -3.030 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.751 2.419 -1.130 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.711 -0.639 -5.033 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.405 2.984 -3.132 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.387 1.457 -5.086 1.00 0.00 H new ATOM 659 N PHE B 25 -9.059 2.204 0.595 1.00 0.00 N ATOM 660 CA PHE B 25 -9.419 3.582 1.030 1.00 0.00 C ATOM 661 C PHE B 25 -8.138 4.378 1.290 1.00 0.00 C ATOM 662 O PHE B 25 -7.862 4.778 2.403 1.00 0.00 O ATOM 663 CB PHE B 25 -10.241 3.509 2.318 1.00 0.00 C ATOM 664 CG PHE B 25 -11.592 2.908 2.021 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.565 3.664 1.356 1.00 0.00 C ATOM 666 CD2 PHE B 25 -11.874 1.595 2.415 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.819 3.107 1.084 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.130 1.037 2.144 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.102 1.793 1.478 1.00 0.00 C ATOM 0 H PHE B 25 -8.714 1.592 1.334 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.004 4.072 0.252 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.719 2.906 3.061 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.360 4.506 2.743 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.347 4.677 1.053 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.123 1.012 2.928 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.569 3.690 0.570 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -13.348 0.024 2.449 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.070 1.363 1.268 1.00 0.00 H new ATOM 679 N TYR B 26 -7.352 4.606 0.274 1.00 0.00 N ATOM 680 CA TYR B 26 -6.089 5.368 0.473 1.00 0.00 C ATOM 681 C TYR B 26 -6.405 6.758 1.029 1.00 0.00 C ATOM 682 O TYR B 26 -6.640 7.695 0.291 1.00 0.00 O ATOM 683 CB TYR B 26 -5.351 5.507 -0.861 1.00 0.00 C ATOM 684 CG TYR B 26 -3.872 5.585 -0.594 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.385 6.468 0.372 1.00 0.00 C ATOM 686 CD2 TYR B 26 -2.987 4.766 -1.304 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.015 6.537 0.630 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.615 4.832 -1.045 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.128 5.719 -0.079 1.00 0.00 C ATOM 690 OH TYR B 26 0.227 5.784 0.179 1.00 0.00 O ATOM 0 H TYR B 26 -7.530 4.298 -0.682 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.457 4.831 1.180 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.573 4.656 -1.505 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.687 6.401 -1.386 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.069 7.098 0.920 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.364 4.083 -2.051 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -1.640 7.221 1.376 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -0.931 4.198 -1.590 1.00 0.00 H new ATOM 0 HH TYR B 26 0.397 5.511 1.105 1.00 0.00 H new