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 Single : A 5 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0.0621 USER MOD Single : A 9 SER OG : rot 180:sc= -0.0207 USER MOD Single : A 12 SER OG : rot 180:sc= -0.463 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.224 X(o=-0.22,f=0) USER MOD Single : A 18 ASN : amide:sc= -0.246 X(o=-0.25,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -5.33! C(o=-5.3!,f=-5.2!) USER MOD Single : B 5 HIS :FLIP no HD1:sc= -0.724 F(o=-2.1!,f=-0.72) USER MOD Single : B 9 SER OG : rot -26:sc= 0.518 USER MOD Single : B 26 TYR OH : rot -30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 0.155 6.952 5.036 1.00 0.00 N ATOM 30 CA GLY A 3 1.182 7.428 4.068 1.00 0.00 C ATOM 31 C GLY A 3 2.283 6.374 3.959 1.00 0.00 C ATOM 32 O GLY A 3 2.021 5.189 3.996 1.00 0.00 O ATOM 0 HA2 GLY A 3 0.729 7.602 3.092 1.00 0.00 H new ATOM 0 HA3 GLY A 3 1.601 8.378 4.399 1.00 0.00 H new ATOM 36 N GLU A 4 3.512 6.786 3.835 1.00 0.00 N ATOM 37 CA GLU A 4 4.614 5.790 3.737 1.00 0.00 C ATOM 38 C GLU A 4 5.136 5.478 5.139 1.00 0.00 C ATOM 39 O GLU A 4 6.285 5.129 5.319 1.00 0.00 O ATOM 40 CB GLU A 4 5.748 6.351 2.877 1.00 0.00 C ATOM 41 CG GLU A 4 5.193 6.777 1.518 1.00 0.00 C ATOM 42 CD GLU A 4 5.014 8.295 1.494 1.00 0.00 C ATOM 43 OE1 GLU A 4 5.788 8.975 2.148 1.00 0.00 O ATOM 44 OE2 GLU A 4 4.106 8.754 0.820 1.00 0.00 O ATOM 0 H GLU A 4 3.801 7.764 3.797 1.00 0.00 H new ATOM 0 HA GLU A 4 4.238 4.877 3.275 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.210 7.202 3.376 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.525 5.598 2.745 1.00 0.00 H new ATOM 0 HG2 GLU A 4 5.871 6.467 0.723 1.00 0.00 H new ATOM 0 HG3 GLU A 4 4.238 6.285 1.332 1.00 0.00 H new ATOM 51 N GLN A 5 4.297 5.592 6.135 1.00 0.00 N ATOM 52 CA GLN A 5 4.745 5.293 7.523 1.00 0.00 C ATOM 53 C GLN A 5 5.563 4.004 7.510 1.00 0.00 C ATOM 54 O GLN A 5 6.652 3.940 8.045 1.00 0.00 O ATOM 55 CB GLN A 5 3.525 5.113 8.429 1.00 0.00 C ATOM 56 CG GLN A 5 3.916 5.412 9.878 1.00 0.00 C ATOM 57 CD GLN A 5 3.038 6.542 10.419 1.00 0.00 C ATOM 58 OE1 GLN A 5 3.166 7.677 10.006 1.00 0.00 O ATOM 59 NE2 GLN A 5 2.144 6.278 11.331 1.00 0.00 N ATOM 0 H GLN A 5 3.322 5.879 6.045 1.00 0.00 H new ATOM 0 HA GLN A 5 5.353 6.116 7.900 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.723 5.780 8.113 1.00 0.00 H new ATOM 0 HB3 GLN A 5 3.145 4.095 8.347 1.00 0.00 H new ATOM 0 HG2 GLN A 5 3.796 4.518 10.490 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.967 5.696 9.931 1.00 0.00 H new ATOM 0 HE21 GLN A 5 2.036 5.325 11.678 1.00 0.00 H new ATOM 0 HE22 GLN A 5 1.553 7.024 11.697 1.00 0.00 H new ATOM 68 N CYS A 6 5.046 2.975 6.893 1.00 0.00 N ATOM 69 CA CYS A 6 5.795 1.688 6.834 1.00 0.00 C ATOM 70 C CYS A 6 6.925 1.811 5.810 1.00 0.00 C ATOM 71 O CYS A 6 6.805 1.373 4.683 1.00 0.00 O ATOM 72 CB CYS A 6 4.843 0.567 6.414 1.00 0.00 C ATOM 73 SG CYS A 6 3.322 0.674 7.390 1.00 0.00 S ATOM 0 H CYS A 6 4.138 2.971 6.428 1.00 0.00 H new ATOM 0 HA CYS A 6 6.214 1.459 7.814 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.613 0.649 5.352 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.317 -0.403 6.564 1.00 0.00 H new ATOM 78 N CYS A 7 8.023 2.408 6.190 1.00 0.00 N ATOM 79 CA CYS A 7 9.157 2.563 5.234 1.00 0.00 C ATOM 80 C CYS A 7 10.370 1.782 5.743 1.00 0.00 C ATOM 81 O CYS A 7 10.980 1.023 5.016 1.00 0.00 O ATOM 82 CB CYS A 7 9.518 4.046 5.113 1.00 0.00 C ATOM 83 SG CYS A 7 10.979 4.230 4.061 1.00 0.00 S ATOM 0 H CYS A 7 8.183 2.795 7.120 1.00 0.00 H new ATOM 0 HA CYS A 7 8.864 2.177 4.258 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.681 4.601 4.690 1.00 0.00 H new ATOM 0 HB3 CYS A 7 9.713 4.465 6.100 1.00 0.00 H new ATOM 88 N THR A 8 10.725 1.960 6.987 1.00 0.00 N ATOM 89 CA THR A 8 11.899 1.226 7.540 1.00 0.00 C ATOM 90 C THR A 8 11.842 -0.233 7.083 1.00 0.00 C ATOM 91 O THR A 8 12.854 -0.889 6.934 1.00 0.00 O ATOM 92 CB THR A 8 11.867 1.288 9.068 1.00 0.00 C ATOM 93 OG1 THR A 8 10.603 1.783 9.493 1.00 0.00 O ATOM 94 CG2 THR A 8 12.975 2.217 9.567 1.00 0.00 C ATOM 0 H THR A 8 10.253 2.582 7.644 1.00 0.00 H new ATOM 0 HA THR A 8 12.820 1.685 7.181 1.00 0.00 H new ATOM 0 HB THR A 8 12.023 0.289 9.476 1.00 0.00 H new ATOM 0 HG1 THR A 8 10.579 1.822 10.472 1.00 0.00 H new ATOM 0 HG21 THR A 8 12.951 2.260 10.656 1.00 0.00 H new ATOM 0 HG22 THR A 8 13.943 1.837 9.240 1.00 0.00 H new ATOM 0 HG23 THR A 8 12.822 3.217 9.161 1.00 0.00 H new ATOM 102 N SER A 9 10.662 -0.743 6.858 1.00 0.00 N ATOM 103 CA SER A 9 10.529 -2.157 6.408 1.00 0.00 C ATOM 104 C SER A 9 9.242 -2.300 5.591 1.00 0.00 C ATOM 105 O SER A 9 8.865 -1.410 4.854 1.00 0.00 O ATOM 106 CB SER A 9 10.473 -3.079 7.628 1.00 0.00 C ATOM 107 OG SER A 9 9.313 -2.778 8.391 1.00 0.00 O ATOM 0 H SER A 9 9.782 -0.239 6.967 1.00 0.00 H new ATOM 0 HA SER A 9 11.386 -2.432 5.793 1.00 0.00 H new ATOM 0 HB2 SER A 9 10.453 -4.121 7.310 1.00 0.00 H new ATOM 0 HB3 SER A 9 11.367 -2.949 8.238 1.00 0.00 H new ATOM 0 HG SER A 9 9.273 -3.368 9.172 1.00 0.00 H new ATOM 113 N ILE A 10 8.558 -3.406 5.712 1.00 0.00 N ATOM 114 CA ILE A 10 7.296 -3.584 4.937 1.00 0.00 C ATOM 115 C ILE A 10 6.138 -3.850 5.903 1.00 0.00 C ATOM 116 O ILE A 10 6.244 -4.650 6.811 1.00 0.00 O ATOM 117 CB ILE A 10 7.430 -4.765 3.967 1.00 0.00 C ATOM 118 CG1 ILE A 10 8.910 -5.075 3.716 1.00 0.00 C ATOM 119 CG2 ILE A 10 6.761 -4.402 2.639 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.030 -6.357 2.887 1.00 0.00 C ATOM 0 H ILE A 10 8.817 -4.190 6.311 1.00 0.00 H new ATOM 0 HA ILE A 10 7.101 -2.676 4.366 1.00 0.00 H new ATOM 0 HB ILE A 10 6.950 -5.642 4.402 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.383 -4.245 3.191 1.00 0.00 H new ATOM 0 HG13 ILE A 10 9.434 -5.192 4.665 1.00 0.00 H new ATOM 0 HG21 ILE A 10 6.853 -5.237 1.945 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.706 -4.186 2.810 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.247 -3.523 2.215 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.082 -6.578 2.708 1.00 0.00 H new ATOM 0 HD12 ILE A 10 8.573 -7.185 3.429 1.00 0.00 H new ATOM 0 HD13 ILE A 10 8.521 -6.222 1.933 1.00 0.00 H new ATOM 132 N CYS A 11 5.033 -3.180 5.715 1.00 0.00 N ATOM 133 CA CYS A 11 3.869 -3.388 6.621 1.00 0.00 C ATOM 134 C CYS A 11 3.122 -4.660 6.212 1.00 0.00 C ATOM 135 O CYS A 11 2.697 -4.807 5.083 1.00 0.00 O ATOM 136 CB CYS A 11 2.922 -2.191 6.517 1.00 0.00 C ATOM 137 SG CYS A 11 3.014 -1.214 8.037 1.00 0.00 S ATOM 0 H CYS A 11 4.887 -2.497 4.972 1.00 0.00 H new ATOM 0 HA CYS A 11 4.223 -3.487 7.647 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.191 -1.575 5.659 1.00 0.00 H new ATOM 0 HB3 CYS A 11 1.901 -2.535 6.355 1.00 0.00 H new ATOM 142 N SER A 12 2.953 -5.578 7.123 1.00 0.00 N ATOM 143 CA SER A 12 2.227 -6.835 6.786 1.00 0.00 C ATOM 144 C SER A 12 0.946 -6.489 6.026 1.00 0.00 C ATOM 145 O SER A 12 0.185 -5.634 6.431 1.00 0.00 O ATOM 146 CB SER A 12 1.872 -7.579 8.073 1.00 0.00 C ATOM 147 OG SER A 12 1.330 -6.660 9.012 1.00 0.00 O ATOM 0 H SER A 12 3.286 -5.513 8.085 1.00 0.00 H new ATOM 0 HA SER A 12 2.860 -7.469 6.165 1.00 0.00 H new ATOM 0 HB2 SER A 12 1.152 -8.369 7.863 1.00 0.00 H new ATOM 0 HB3 SER A 12 2.759 -8.058 8.486 1.00 0.00 H new ATOM 0 HG SER A 12 1.100 -7.134 9.838 1.00 0.00 H new ATOM 153 N LEU A 13 0.699 -7.145 4.926 1.00 0.00 N ATOM 154 CA LEU A 13 -0.534 -6.849 4.142 1.00 0.00 C ATOM 155 C LEU A 13 -1.765 -7.164 4.992 1.00 0.00 C ATOM 156 O LEU A 13 -2.681 -6.373 5.092 1.00 0.00 O ATOM 157 CB LEU A 13 -0.557 -7.712 2.880 1.00 0.00 C ATOM 158 CG LEU A 13 0.446 -7.168 1.863 1.00 0.00 C ATOM 159 CD1 LEU A 13 0.221 -5.668 1.668 1.00 0.00 C ATOM 160 CD2 LEU A 13 1.866 -7.408 2.376 1.00 0.00 C ATOM 0 H LEU A 13 1.297 -7.873 4.536 1.00 0.00 H new ATOM 0 HA LEU A 13 -0.541 -5.795 3.863 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.312 -8.744 3.130 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -1.559 -7.717 2.450 1.00 0.00 H new ATOM 0 HG LEU A 13 0.309 -7.679 0.910 1.00 0.00 H new ATOM 0 HD11 LEU A 13 0.938 -5.284 0.942 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -0.792 -5.496 1.303 1.00 0.00 H new ATOM 0 HD13 LEU A 13 0.356 -5.153 2.619 1.00 0.00 H new ATOM 0 HD21 LEU A 13 2.584 -7.021 1.653 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.000 -6.897 3.329 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.028 -8.477 2.512 1.00 0.00 H new ATOM 172 N TYR A 14 -1.796 -8.319 5.597 1.00 0.00 N ATOM 173 CA TYR A 14 -2.969 -8.696 6.440 1.00 0.00 C ATOM 174 C TYR A 14 -3.407 -7.493 7.281 1.00 0.00 C ATOM 175 O TYR A 14 -4.578 -7.183 7.374 1.00 0.00 O ATOM 176 CB TYR A 14 -2.577 -9.858 7.359 1.00 0.00 C ATOM 177 CG TYR A 14 -3.607 -10.020 8.449 1.00 0.00 C ATOM 178 CD1 TYR A 14 -4.965 -10.112 8.126 1.00 0.00 C ATOM 179 CD2 TYR A 14 -3.201 -10.078 9.786 1.00 0.00 C ATOM 180 CE1 TYR A 14 -5.916 -10.263 9.139 1.00 0.00 C ATOM 181 CE2 TYR A 14 -4.151 -10.228 10.800 1.00 0.00 C ATOM 182 CZ TYR A 14 -5.511 -10.320 10.478 1.00 0.00 C ATOM 183 OH TYR A 14 -6.448 -10.468 11.479 1.00 0.00 O ATOM 0 H TYR A 14 -1.058 -9.021 5.545 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.797 -9.002 5.800 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -2.498 -10.779 6.782 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -1.597 -9.672 7.798 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -5.279 -10.066 7.094 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -2.153 -10.007 10.035 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -6.964 -10.336 8.889 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -3.836 -10.273 11.832 1.00 0.00 H new ATOM 0 HH TYR A 14 -5.997 -10.490 12.349 1.00 0.00 H new ATOM 193 N GLN A 15 -2.478 -6.813 7.897 1.00 0.00 N ATOM 194 CA GLN A 15 -2.837 -5.639 8.730 1.00 0.00 C ATOM 195 C GLN A 15 -3.387 -4.522 7.839 1.00 0.00 C ATOM 196 O GLN A 15 -4.328 -3.838 8.192 1.00 0.00 O ATOM 197 CB GLN A 15 -1.580 -5.150 9.447 1.00 0.00 C ATOM 198 CG GLN A 15 -1.565 -5.688 10.877 1.00 0.00 C ATOM 199 CD GLN A 15 -0.306 -5.198 11.594 1.00 0.00 C ATOM 200 OE1 GLN A 15 0.391 -5.972 12.220 1.00 0.00 O ATOM 201 NE2 GLN A 15 0.018 -3.936 11.530 1.00 0.00 N ATOM 0 H GLN A 15 -1.481 -7.025 7.856 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.599 -5.918 9.458 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.691 -5.484 8.912 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.555 -4.060 9.457 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -2.454 -5.354 11.412 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -1.590 -6.778 10.867 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -0.566 -3.285 11.005 1.00 0.00 H new ATOM 0 HE22 GLN A 15 0.856 -3.600 12.005 1.00 0.00 H new ATOM 210 N LEU A 16 -2.801 -4.327 6.690 1.00 0.00 N ATOM 211 CA LEU A 16 -3.279 -3.252 5.774 1.00 0.00 C ATOM 212 C LEU A 16 -4.606 -3.665 5.131 1.00 0.00 C ATOM 213 O LEU A 16 -5.264 -2.872 4.487 1.00 0.00 O ATOM 214 CB LEU A 16 -2.235 -3.028 4.676 1.00 0.00 C ATOM 215 CG LEU A 16 -1.379 -1.798 4.998 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.043 -1.767 6.491 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.081 -1.870 4.191 1.00 0.00 C ATOM 0 H LEU A 16 -2.008 -4.868 6.344 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.427 -2.334 6.342 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.599 -3.908 4.585 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.731 -2.892 3.715 1.00 0.00 H new ATOM 0 HG LEU A 16 -1.933 -0.896 4.739 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.435 -0.889 6.709 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.965 -1.722 7.071 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.490 -2.667 6.758 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.535 -0.999 4.414 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.463 -2.776 4.457 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.315 -1.887 3.127 1.00 0.00 H new ATOM 229 N GLU A 17 -5.003 -4.899 5.290 1.00 0.00 N ATOM 230 CA GLU A 17 -6.283 -5.359 4.677 1.00 0.00 C ATOM 231 C GLU A 17 -7.462 -4.604 5.293 1.00 0.00 C ATOM 232 O GLU A 17 -8.468 -4.378 4.651 1.00 0.00 O ATOM 233 CB GLU A 17 -6.458 -6.855 4.920 1.00 0.00 C ATOM 234 CG GLU A 17 -5.675 -7.639 3.866 1.00 0.00 C ATOM 235 CD GLU A 17 -6.354 -8.987 3.620 1.00 0.00 C ATOM 236 OE1 GLU A 17 -6.980 -9.489 4.539 1.00 0.00 O ATOM 237 OE2 GLU A 17 -6.236 -9.495 2.517 1.00 0.00 O ATOM 0 H GLU A 17 -4.496 -5.609 5.818 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.253 -5.162 3.605 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.106 -7.116 5.918 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.514 -7.120 4.875 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.626 -7.070 2.937 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.649 -7.793 4.200 1.00 0.00 H new ATOM 244 N ASN A 18 -7.351 -4.214 6.531 1.00 0.00 N ATOM 245 CA ASN A 18 -8.471 -3.476 7.181 1.00 0.00 C ATOM 246 C ASN A 18 -8.834 -2.255 6.337 1.00 0.00 C ATOM 247 O ASN A 18 -9.914 -1.709 6.448 1.00 0.00 O ATOM 248 CB ASN A 18 -8.036 -3.012 8.569 1.00 0.00 C ATOM 249 CG ASN A 18 -8.014 -4.203 9.529 1.00 0.00 C ATOM 250 OD1 ASN A 18 -8.915 -4.371 10.327 1.00 0.00 O ATOM 251 ND2 ASN A 18 -7.016 -5.042 9.487 1.00 0.00 N ATOM 0 H ASN A 18 -6.535 -4.374 7.121 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.336 -4.134 7.267 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.047 -2.556 8.517 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -8.720 -2.248 8.938 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -6.992 -5.839 10.124 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -6.259 -4.902 8.817 1.00 0.00 H new ATOM 258 N TYR A 19 -7.933 -1.813 5.504 1.00 0.00 N ATOM 259 CA TYR A 19 -8.218 -0.615 4.663 1.00 0.00 C ATOM 260 C TYR A 19 -9.027 -1.010 3.424 1.00 0.00 C ATOM 261 O TYR A 19 -9.833 -0.245 2.935 1.00 0.00 O ATOM 262 CB TYR A 19 -6.898 0.025 4.230 1.00 0.00 C ATOM 263 CG TYR A 19 -6.216 0.632 5.432 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.870 1.613 6.186 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.929 0.213 5.793 1.00 0.00 C ATOM 266 CE1 TYR A 19 -6.240 2.174 7.301 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.299 0.775 6.908 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.954 1.756 7.663 1.00 0.00 C ATOM 269 OH TYR A 19 -4.331 2.309 8.764 1.00 0.00 O ATOM 0 H TYR A 19 -7.012 -2.229 5.369 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.800 0.097 5.248 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.252 -0.723 3.771 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.083 0.792 3.477 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.862 1.937 5.906 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.424 -0.543 5.211 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.746 2.930 7.883 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.307 0.452 7.187 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.445 1.906 8.875 1.00 0.00 H new ATOM 279 N CYS A 20 -8.823 -2.190 2.906 1.00 0.00 N ATOM 280 CA CYS A 20 -9.587 -2.604 1.695 1.00 0.00 C ATOM 281 C CYS A 20 -11.063 -2.271 1.905 1.00 0.00 C ATOM 282 O CYS A 20 -11.518 -2.068 3.013 1.00 0.00 O ATOM 283 CB CYS A 20 -9.386 -4.113 1.440 1.00 0.00 C ATOM 284 SG CYS A 20 -10.889 -4.899 0.785 1.00 0.00 S ATOM 0 H CYS A 20 -8.165 -2.881 3.266 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.226 -2.066 0.819 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -8.566 -4.256 0.736 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -9.097 -4.602 2.370 1.00 0.00 H new ATOM 289 N ASN A 21 -11.806 -2.206 0.842 1.00 0.00 N ATOM 290 CA ASN A 21 -13.251 -1.879 0.960 1.00 0.00 C ATOM 291 C ASN A 21 -14.085 -3.156 0.805 1.00 0.00 C ATOM 292 O ASN A 21 -15.085 -3.274 1.493 1.00 0.00 O ATOM 293 CB ASN A 21 -13.615 -0.850 -0.123 1.00 0.00 C ATOM 294 CG ASN A 21 -14.073 -1.544 -1.410 1.00 0.00 C ATOM 295 OD1 ASN A 21 -15.031 -2.291 -1.408 1.00 0.00 O ATOM 296 ND2 ASN A 21 -13.425 -1.318 -2.519 1.00 0.00 N ATOM 0 H ASN A 21 -11.474 -2.366 -0.109 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.463 -1.454 1.941 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -14.407 -0.196 0.243 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -12.752 -0.218 -0.334 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -13.723 -1.768 -3.384 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.621 -0.691 -2.521 1.00 0.00 H new ATOM 368 N HIS B 5 9.897 -2.404 0.399 1.00 0.00 N ATOM 369 CA HIS B 5 9.304 -1.588 1.497 1.00 0.00 C ATOM 370 C HIS B 5 8.337 -0.559 0.906 1.00 0.00 C ATOM 371 O HIS B 5 8.040 -0.576 -0.272 1.00 0.00 O ATOM 372 CB HIS B 5 10.420 -0.865 2.253 1.00 0.00 C ATOM 373 CG HIS B 5 11.171 0.023 1.300 1.00 0.00 C ATOM 374 ND1 HIS B 5 11.003 0.275 -0.038 1.00 0.00 N flip ATOM 375 CD2 HIS B 5 12.256 0.787 1.698 1.00 0.00 C flip ATOM 376 CE1 HIS B 5 11.967 1.181 -0.469 1.00 0.00 C flip ATOM 377 NE2 HIS B 5 12.696 1.457 0.617 1.00 0.00 N flip ATOM 0 HA HIS B 5 8.763 -2.240 2.183 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.000 -0.273 3.066 1.00 0.00 H new ATOM 0 HB3 HIS B 5 11.098 -1.590 2.704 1.00 0.00 H new ATOM 0 HD2 HIS B 5 12.672 0.836 2.693 1.00 0.00 H new ATOM 0 HE1 HIS B 5 12.098 1.576 -1.466 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.490 2.098 0.625 1.00 0.00 H new ATOM 385 N LEU B 6 7.843 0.337 1.718 1.00 0.00 N ATOM 386 CA LEU B 6 6.892 1.367 1.208 1.00 0.00 C ATOM 387 C LEU B 6 7.430 2.764 1.522 1.00 0.00 C ATOM 388 O LEU B 6 7.254 3.279 2.608 1.00 0.00 O ATOM 389 CB LEU B 6 5.531 1.178 1.883 1.00 0.00 C ATOM 390 CG LEU B 6 5.018 -0.242 1.627 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.172 -0.586 0.145 1.00 0.00 C ATOM 392 CD2 LEU B 6 5.826 -1.234 2.468 1.00 0.00 C ATOM 0 H LEU B 6 8.057 0.400 2.713 1.00 0.00 H new ATOM 0 HA LEU B 6 6.783 1.258 0.129 1.00 0.00 H new ATOM 0 HB2 LEU B 6 5.619 1.355 2.955 1.00 0.00 H new ATOM 0 HB3 LEU B 6 4.819 1.907 1.497 1.00 0.00 H new ATOM 0 HG LEU B 6 3.965 -0.301 1.903 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.806 -1.597 -0.034 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.596 0.120 -0.454 1.00 0.00 H new ATOM 0 HD13 LEU B 6 6.224 -0.526 -0.135 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.462 -2.245 2.287 1.00 0.00 H new ATOM 0 HD22 LEU B 6 6.879 -1.172 2.192 1.00 0.00 H new ATOM 0 HD23 LEU B 6 5.713 -0.992 3.525 1.00 0.00 H new ATOM 404 N CYS B 7 8.086 3.383 0.576 1.00 0.00 N ATOM 405 CA CYS B 7 8.635 4.747 0.816 1.00 0.00 C ATOM 406 C CYS B 7 8.492 5.582 -0.458 1.00 0.00 C ATOM 407 O CYS B 7 8.872 5.161 -1.532 1.00 0.00 O ATOM 408 CB CYS B 7 10.114 4.640 1.193 1.00 0.00 C ATOM 409 SG CYS B 7 10.429 5.607 2.689 1.00 0.00 S ATOM 0 H CYS B 7 8.265 3.001 -0.353 1.00 0.00 H new ATOM 0 HA CYS B 7 8.087 5.225 1.628 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.383 3.597 1.359 1.00 0.00 H new ATOM 0 HB3 CYS B 7 10.736 5.004 0.375 1.00 0.00 H new ATOM 414 N GLY B 8 7.946 6.763 -0.351 1.00 0.00 N ATOM 415 CA GLY B 8 7.781 7.620 -1.559 1.00 0.00 C ATOM 416 C GLY B 8 6.476 7.254 -2.268 1.00 0.00 C ATOM 417 O GLY B 8 6.481 6.709 -3.353 1.00 0.00 O ATOM 0 H GLY B 8 7.607 7.171 0.520 1.00 0.00 H new ATOM 0 HA2 GLY B 8 7.770 8.672 -1.273 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.625 7.482 -2.234 1.00 0.00 H new ATOM 421 N SER B 9 5.358 7.547 -1.659 1.00 0.00 N ATOM 422 CA SER B 9 4.052 7.216 -2.294 1.00 0.00 C ATOM 423 C SER B 9 4.122 5.812 -2.895 1.00 0.00 C ATOM 424 O SER B 9 3.446 5.502 -3.855 1.00 0.00 O ATOM 425 CB SER B 9 3.748 8.231 -3.396 1.00 0.00 C ATOM 426 OG SER B 9 4.551 7.944 -4.534 1.00 0.00 O ATOM 0 H SER B 9 5.294 8.002 -0.748 1.00 0.00 H new ATOM 0 HA SER B 9 3.262 7.251 -1.544 1.00 0.00 H new ATOM 0 HB2 SER B 9 2.692 8.190 -3.662 1.00 0.00 H new ATOM 0 HB3 SER B 9 3.949 9.242 -3.041 1.00 0.00 H new ATOM 0 HG SER B 9 5.363 7.474 -4.251 1.00 0.00 H new ATOM 432 N GLU B 10 4.939 4.960 -2.338 1.00 0.00 N ATOM 433 CA GLU B 10 5.055 3.576 -2.879 1.00 0.00 C ATOM 434 C GLU B 10 4.258 2.608 -2.001 1.00 0.00 C ATOM 435 O GLU B 10 4.209 1.422 -2.258 1.00 0.00 O ATOM 436 CB GLU B 10 6.527 3.154 -2.893 1.00 0.00 C ATOM 437 CG GLU B 10 7.269 3.921 -3.990 1.00 0.00 C ATOM 438 CD GLU B 10 7.947 2.931 -4.938 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.032 1.767 -4.586 1.00 0.00 O ATOM 440 OE2 GLU B 10 8.370 3.354 -6.002 1.00 0.00 O ATOM 0 H GLU B 10 5.531 5.162 -1.532 1.00 0.00 H new ATOM 0 HA GLU B 10 4.658 3.553 -3.894 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.983 3.354 -1.923 1.00 0.00 H new ATOM 0 HB3 GLU B 10 6.607 2.081 -3.067 1.00 0.00 H new ATOM 0 HG2 GLU B 10 6.572 4.551 -4.543 1.00 0.00 H new ATOM 0 HG3 GLU B 10 8.013 4.583 -3.546 1.00 0.00 H new ATOM 447 N LEU B 11 3.630 3.099 -0.966 1.00 0.00 N ATOM 448 CA LEU B 11 2.839 2.195 -0.083 1.00 0.00 C ATOM 449 C LEU B 11 1.576 1.745 -0.816 1.00 0.00 C ATOM 450 O LEU B 11 1.046 0.685 -0.557 1.00 0.00 O ATOM 451 CB LEU B 11 2.442 2.932 1.197 1.00 0.00 C ATOM 452 CG LEU B 11 1.520 2.038 2.030 1.00 0.00 C ATOM 453 CD1 LEU B 11 2.360 1.073 2.867 1.00 0.00 C ATOM 454 CD2 LEU B 11 0.670 2.907 2.957 1.00 0.00 C ATOM 0 H LEU B 11 3.631 4.082 -0.695 1.00 0.00 H new ATOM 0 HA LEU B 11 3.446 1.327 0.174 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.331 3.192 1.771 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.937 3.866 0.951 1.00 0.00 H new ATOM 0 HG LEU B 11 0.870 1.469 1.365 1.00 0.00 H new ATOM 0 HD11 LEU B 11 1.702 0.437 3.459 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.967 0.452 2.207 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.011 1.640 3.532 1.00 0.00 H new ATOM 0 HD21 LEU B 11 0.013 2.271 3.551 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.321 3.476 3.621 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.069 3.594 2.362 1.00 0.00 H new ATOM 466 N VAL B 12 1.089 2.537 -1.731 1.00 0.00 N ATOM 467 CA VAL B 12 -0.137 2.139 -2.471 1.00 0.00 C ATOM 468 C VAL B 12 0.055 0.709 -2.974 1.00 0.00 C ATOM 469 O VAL B 12 -0.863 -0.085 -3.006 1.00 0.00 O ATOM 470 CB VAL B 12 -0.364 3.128 -3.634 1.00 0.00 C ATOM 471 CG1 VAL B 12 -0.130 2.457 -4.993 1.00 0.00 C ATOM 472 CG2 VAL B 12 -1.801 3.654 -3.571 1.00 0.00 C ATOM 0 H VAL B 12 1.486 3.438 -1.996 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.018 2.169 -1.830 1.00 0.00 H new ATOM 0 HB VAL B 12 0.348 3.947 -3.532 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.298 3.181 -5.790 1.00 0.00 H new ATOM 0 HG12 VAL B 12 0.895 2.091 -5.046 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.820 1.622 -5.110 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -1.969 4.354 -4.390 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.498 2.820 -3.658 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -1.961 4.163 -2.621 1.00 0.00 H new ATOM 482 N GLU B 13 1.257 0.379 -3.351 1.00 0.00 N ATOM 483 CA GLU B 13 1.534 -0.999 -3.839 1.00 0.00 C ATOM 484 C GLU B 13 1.223 -1.986 -2.716 1.00 0.00 C ATOM 485 O GLU B 13 0.572 -2.992 -2.917 1.00 0.00 O ATOM 486 CB GLU B 13 3.008 -1.120 -4.231 1.00 0.00 C ATOM 487 CG GLU B 13 3.278 -2.522 -4.776 1.00 0.00 C ATOM 488 CD GLU B 13 4.508 -2.491 -5.685 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.592 -1.590 -6.504 1.00 0.00 O ATOM 490 OE2 GLU B 13 5.345 -3.367 -5.547 1.00 0.00 O ATOM 0 H GLU B 13 2.062 1.006 -3.342 1.00 0.00 H new ATOM 0 HA GLU B 13 0.915 -1.216 -4.710 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.258 -0.372 -4.983 1.00 0.00 H new ATOM 0 HB3 GLU B 13 3.642 -0.926 -3.366 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.439 -3.218 -3.953 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.411 -2.880 -5.332 1.00 0.00 H new ATOM 497 N ALA B 14 1.677 -1.699 -1.526 1.00 0.00 N ATOM 498 CA ALA B 14 1.399 -2.610 -0.383 1.00 0.00 C ATOM 499 C ALA B 14 -0.115 -2.702 -0.180 1.00 0.00 C ATOM 500 O ALA B 14 -0.641 -3.725 0.210 1.00 0.00 O ATOM 501 CB ALA B 14 2.050 -2.053 0.884 1.00 0.00 C ATOM 0 H ALA B 14 2.229 -0.872 -1.298 1.00 0.00 H new ATOM 0 HA ALA B 14 1.806 -3.600 -0.591 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.846 -2.720 1.721 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.127 -1.975 0.736 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.641 -1.066 1.099 1.00 0.00 H new ATOM 507 N LEU B 15 -0.816 -1.634 -0.448 1.00 0.00 N ATOM 508 CA LEU B 15 -2.294 -1.644 -0.280 1.00 0.00 C ATOM 509 C LEU B 15 -2.932 -2.384 -1.456 1.00 0.00 C ATOM 510 O LEU B 15 -4.055 -2.840 -1.380 1.00 0.00 O ATOM 511 CB LEU B 15 -2.807 -0.202 -0.246 1.00 0.00 C ATOM 512 CG LEU B 15 -2.492 0.420 1.113 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.196 1.911 0.937 1.00 0.00 C ATOM 514 CD2 LEU B 15 -3.699 0.245 2.039 1.00 0.00 C ATOM 0 H LEU B 15 -0.425 -0.752 -0.778 1.00 0.00 H new ATOM 0 HA LEU B 15 -2.555 -2.147 0.651 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.340 0.380 -1.041 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.882 -0.183 -0.426 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.622 -0.072 1.548 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.971 2.354 1.907 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.340 2.036 0.274 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.066 2.406 0.505 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.479 0.687 3.011 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -4.567 0.740 1.603 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -3.911 -0.817 2.163 1.00 0.00 H new ATOM 526 N GLU B 16 -2.226 -2.509 -2.545 1.00 0.00 N ATOM 527 CA GLU B 16 -2.794 -3.222 -3.722 1.00 0.00 C ATOM 528 C GLU B 16 -3.174 -4.645 -3.312 1.00 0.00 C ATOM 529 O GLU B 16 -4.159 -5.193 -3.766 1.00 0.00 O ATOM 530 CB GLU B 16 -1.757 -3.268 -4.843 1.00 0.00 C ATOM 531 CG GLU B 16 -1.693 -1.904 -5.532 1.00 0.00 C ATOM 532 CD GLU B 16 -2.317 -2.005 -6.926 1.00 0.00 C ATOM 533 OE1 GLU B 16 -2.125 -3.026 -7.566 1.00 0.00 O ATOM 534 OE2 GLU B 16 -2.975 -1.061 -7.328 1.00 0.00 O ATOM 0 H GLU B 16 -1.280 -2.148 -2.671 1.00 0.00 H new ATOM 0 HA GLU B 16 -3.680 -2.696 -4.077 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -0.779 -3.530 -4.438 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -2.020 -4.041 -5.565 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -2.223 -1.160 -4.938 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -0.658 -1.572 -5.609 1.00 0.00 H new ATOM 541 N LEU B 17 -2.401 -5.247 -2.449 1.00 0.00 N ATOM 542 CA LEU B 17 -2.722 -6.632 -2.003 1.00 0.00 C ATOM 543 C LEU B 17 -3.902 -6.587 -1.032 1.00 0.00 C ATOM 544 O LEU B 17 -4.622 -7.552 -0.868 1.00 0.00 O ATOM 545 CB LEU B 17 -1.505 -7.239 -1.300 1.00 0.00 C ATOM 546 CG LEU B 17 -1.779 -8.710 -0.986 1.00 0.00 C ATOM 547 CD1 LEU B 17 -0.474 -9.503 -1.067 1.00 0.00 C ATOM 548 CD2 LEU B 17 -2.358 -8.829 0.426 1.00 0.00 C ATOM 0 H LEU B 17 -1.563 -4.840 -2.034 1.00 0.00 H new ATOM 0 HA LEU B 17 -2.981 -7.243 -2.867 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.623 -7.150 -1.934 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -1.293 -6.693 -0.381 1.00 0.00 H new ATOM 0 HG LEU B 17 -2.491 -9.108 -1.709 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -0.671 -10.551 -0.843 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.059 -9.418 -2.071 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.239 -9.105 -0.345 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -2.554 -9.877 0.652 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -1.644 -8.430 1.147 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -3.289 -8.265 0.486 1.00 0.00 H new ATOM 560 N VAL B 18 -4.105 -5.471 -0.386 1.00 0.00 N ATOM 561 CA VAL B 18 -5.238 -5.359 0.575 1.00 0.00 C ATOM 562 C VAL B 18 -6.548 -5.692 -0.143 1.00 0.00 C ATOM 563 O VAL B 18 -7.142 -6.727 0.079 1.00 0.00 O ATOM 564 CB VAL B 18 -5.295 -3.933 1.127 1.00 0.00 C ATOM 565 CG1 VAL B 18 -6.626 -3.711 1.840 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.150 -3.733 2.120 1.00 0.00 C ATOM 0 H VAL B 18 -3.534 -4.631 -0.483 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.093 -6.058 1.399 1.00 0.00 H new ATOM 0 HB VAL B 18 -5.202 -3.221 0.307 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -6.664 -2.695 2.232 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -7.445 -3.859 1.136 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -6.721 -4.421 2.662 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.186 -2.718 2.517 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.249 -4.446 2.938 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.198 -3.892 1.614 1.00 0.00 H new ATOM 576 N CYS B 19 -6.995 -4.829 -1.012 1.00 0.00 N ATOM 577 CA CYS B 19 -8.255 -5.099 -1.754 1.00 0.00 C ATOM 578 C CYS B 19 -7.906 -5.290 -3.230 1.00 0.00 C ATOM 579 O CYS B 19 -8.289 -6.260 -3.850 1.00 0.00 O ATOM 580 CB CYS B 19 -9.211 -3.916 -1.589 1.00 0.00 C ATOM 581 SG CYS B 19 -10.875 -4.527 -1.206 1.00 0.00 S ATOM 0 H CYS B 19 -6.539 -3.945 -1.240 1.00 0.00 H new ATOM 0 HA CYS B 19 -8.741 -5.994 -1.367 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -8.861 -3.261 -0.791 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -9.232 -3.322 -2.503 1.00 0.00 H new ATOM 586 N GLY B 20 -7.150 -4.378 -3.783 1.00 0.00 N ATOM 587 CA GLY B 20 -6.729 -4.498 -5.210 1.00 0.00 C ATOM 588 C GLY B 20 -7.932 -4.376 -6.151 1.00 0.00 C ATOM 589 O GLY B 20 -8.193 -3.329 -6.707 1.00 0.00 O ATOM 0 H GLY B 20 -6.803 -3.548 -3.302 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -6.000 -3.722 -5.444 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -6.236 -5.457 -5.368 1.00 0.00 H new ATOM 593 N GLU B 21 -8.646 -5.449 -6.353 1.00 0.00 N ATOM 594 CA GLU B 21 -9.812 -5.413 -7.286 1.00 0.00 C ATOM 595 C GLU B 21 -10.842 -4.381 -6.822 1.00 0.00 C ATOM 596 O GLU B 21 -11.204 -3.483 -7.557 1.00 0.00 O ATOM 597 CB GLU B 21 -10.468 -6.793 -7.332 1.00 0.00 C ATOM 598 CG GLU B 21 -10.915 -7.096 -8.764 1.00 0.00 C ATOM 599 CD GLU B 21 -12.433 -7.271 -8.801 1.00 0.00 C ATOM 600 OE1 GLU B 21 -12.957 -7.918 -7.910 1.00 0.00 O ATOM 601 OE2 GLU B 21 -13.048 -6.754 -9.720 1.00 0.00 O ATOM 0 H GLU B 21 -8.473 -6.352 -5.912 1.00 0.00 H new ATOM 0 HA GLU B 21 -9.457 -5.134 -8.278 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -9.766 -7.553 -6.990 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -11.324 -6.824 -6.658 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -10.616 -6.285 -9.428 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -10.426 -8.001 -9.125 1.00 0.00 H new ATOM 608 N ARG B 22 -11.330 -4.501 -5.619 1.00 0.00 N ATOM 609 CA ARG B 22 -12.347 -3.525 -5.137 1.00 0.00 C ATOM 610 C ARG B 22 -11.657 -2.219 -4.732 1.00 0.00 C ATOM 611 O ARG B 22 -12.255 -1.162 -4.745 1.00 0.00 O ATOM 612 CB ARG B 22 -13.098 -4.111 -3.938 1.00 0.00 C ATOM 613 CG ARG B 22 -13.455 -5.571 -4.220 1.00 0.00 C ATOM 614 CD ARG B 22 -14.794 -5.619 -4.950 1.00 0.00 C ATOM 615 NE ARG B 22 -15.886 -5.821 -3.960 1.00 0.00 N ATOM 616 CZ ARG B 22 -17.132 -5.631 -4.307 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.425 -5.276 -5.530 1.00 0.00 N ATOM 618 NH2 ARG B 22 -18.086 -5.800 -3.433 1.00 0.00 N ATOM 0 H ARG B 22 -11.071 -5.228 -4.952 1.00 0.00 H new ATOM 0 HA ARG B 22 -13.058 -3.320 -5.938 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -12.482 -4.043 -3.042 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -14.003 -3.535 -3.746 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -12.679 -6.039 -4.825 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -13.514 -6.132 -3.287 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -14.954 -4.693 -5.501 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -14.795 -6.429 -5.680 1.00 0.00 H new ATOM 0 HE ARG B 22 -15.662 -6.109 -3.007 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -16.681 -5.147 -6.216 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -18.398 -5.128 -5.799 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -17.860 -6.080 -2.479 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -19.058 -5.652 -3.704 1.00 0.00 H new ATOM 632 N GLY B 23 -10.400 -2.280 -4.387 1.00 0.00 N ATOM 633 CA GLY B 23 -9.676 -1.036 -3.997 1.00 0.00 C ATOM 634 C GLY B 23 -9.657 -0.894 -2.476 1.00 0.00 C ATOM 635 O GLY B 23 -10.331 -1.613 -1.763 1.00 0.00 O ATOM 0 H GLY B 23 -9.844 -3.135 -4.358 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.656 -1.065 -4.380 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.161 -0.168 -4.445 1.00 0.00 H new ATOM 639 N PHE B 24 -8.887 0.032 -1.975 1.00 0.00 N ATOM 640 CA PHE B 24 -8.813 0.233 -0.499 1.00 0.00 C ATOM 641 C PHE B 24 -9.182 1.679 -0.165 1.00 0.00 C ATOM 642 O PHE B 24 -9.396 2.495 -1.039 1.00 0.00 O ATOM 643 CB PHE B 24 -7.390 -0.054 0.000 1.00 0.00 C ATOM 644 CG PHE B 24 -6.404 0.081 -1.137 1.00 0.00 C ATOM 645 CD1 PHE B 24 -6.234 -0.972 -2.043 1.00 0.00 C ATOM 646 CD2 PHE B 24 -5.664 1.261 -1.290 1.00 0.00 C ATOM 647 CE1 PHE B 24 -5.326 -0.847 -3.098 1.00 0.00 C ATOM 648 CE2 PHE B 24 -4.757 1.386 -2.345 1.00 0.00 C ATOM 649 CZ PHE B 24 -4.586 0.332 -3.251 1.00 0.00 C ATOM 0 H PHE B 24 -8.303 0.661 -2.526 1.00 0.00 H new ATOM 0 HA PHE B 24 -9.509 -0.449 -0.011 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.131 0.638 0.801 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.339 -1.059 0.419 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.805 -1.882 -1.927 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.795 2.074 -0.592 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -5.195 -1.661 -3.796 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.187 2.296 -2.462 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.884 0.428 -4.066 1.00 0.00 H new ATOM 659 N PHE B 25 -9.252 2.002 1.096 1.00 0.00 N ATOM 660 CA PHE B 25 -9.602 3.395 1.493 1.00 0.00 C ATOM 661 C PHE B 25 -8.325 4.229 1.593 1.00 0.00 C ATOM 662 O PHE B 25 -7.881 4.566 2.672 1.00 0.00 O ATOM 663 CB PHE B 25 -10.293 3.379 2.853 1.00 0.00 C ATOM 664 CG PHE B 25 -11.788 3.315 2.664 1.00 0.00 C ATOM 665 CD1 PHE B 25 -12.525 4.496 2.519 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.438 2.076 2.641 1.00 0.00 C ATOM 667 CE1 PHE B 25 -13.913 4.439 2.350 1.00 0.00 C ATOM 668 CE2 PHE B 25 -13.827 2.018 2.470 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.565 3.199 2.326 1.00 0.00 C ATOM 0 H PHE B 25 -9.082 1.361 1.871 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.269 3.827 0.747 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -9.953 2.522 3.434 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.026 4.272 3.418 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.022 5.452 2.538 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.869 1.165 2.755 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -14.481 5.350 2.238 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -14.329 1.062 2.449 1.00 0.00 H new ATOM 0 HZ PHE B 25 -15.636 3.154 2.196 1.00 0.00 H new ATOM 679 N TYR B 26 -7.728 4.565 0.483 1.00 0.00 N ATOM 680 CA TYR B 26 -6.481 5.376 0.541 1.00 0.00 C ATOM 681 C TYR B 26 -6.825 6.863 0.465 1.00 0.00 C ATOM 682 O TYR B 26 -6.468 7.543 -0.476 1.00 0.00 O ATOM 683 CB TYR B 26 -5.561 5.011 -0.624 1.00 0.00 C ATOM 684 CG TYR B 26 -4.133 5.254 -0.217 1.00 0.00 C ATOM 685 CD1 TYR B 26 -3.806 6.366 0.568 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.136 4.363 -0.619 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.485 6.587 0.949 1.00 0.00 C ATOM 688 CE2 TYR B 26 -1.809 4.581 -0.237 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.481 5.695 0.548 1.00 0.00 C ATOM 690 OH TYR B 26 -0.171 5.914 0.924 1.00 0.00 O ATOM 0 H TYR B 26 -8.046 4.316 -0.453 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.971 5.167 1.482 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -5.701 3.966 -0.901 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.809 5.609 -1.501 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.579 7.053 0.878 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -3.390 3.506 -1.225 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.234 7.446 1.554 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.037 3.892 -0.546 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.015 6.877 1.020 1.00 0.00 H new