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= -0.342 K(o=-0.34,f=-2.9!) USER MOD Single : A 8 THR OG1 : rot 62:sc= 0.645 USER MOD Single : A 9 SER OG : rot -90:sc= -0.531! USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.351 K(o=-0.35,f=-1.3) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -5.89! C(o=-5.9!,f=-6.9!) USER MOD Single : B 5 HIS : no HE2:sc= -3.17 K(o=-3.2,f=-11!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 30:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N GLY A 3 0.544 6.438 4.201 1.00 0.00 N ATOM 30 CA GLY A 3 1.770 7.075 3.636 1.00 0.00 C ATOM 31 C GLY A 3 2.835 6.018 3.369 1.00 0.00 C ATOM 32 O GLY A 3 2.536 4.874 3.099 1.00 0.00 O ATOM 0 HA2 GLY A 3 1.525 7.597 2.711 1.00 0.00 H new ATOM 0 HA3 GLY A 3 2.154 7.822 4.331 1.00 0.00 H new ATOM 36 N GLU A 4 4.076 6.381 3.460 1.00 0.00 N ATOM 37 CA GLU A 4 5.148 5.384 3.229 1.00 0.00 C ATOM 38 C GLU A 4 5.787 5.043 4.571 1.00 0.00 C ATOM 39 O GLU A 4 6.915 4.598 4.645 1.00 0.00 O ATOM 40 CB GLU A 4 6.187 5.962 2.272 1.00 0.00 C ATOM 41 CG GLU A 4 5.603 5.960 0.858 1.00 0.00 C ATOM 42 CD GLU A 4 5.863 4.604 0.201 1.00 0.00 C ATOM 43 OE1 GLU A 4 5.232 3.640 0.605 1.00 0.00 O ATOM 44 OE2 GLU A 4 6.687 4.552 -0.693 1.00 0.00 O ATOM 0 H GLU A 4 4.396 7.323 3.684 1.00 0.00 H new ATOM 0 HA GLU A 4 4.736 4.479 2.782 1.00 0.00 H new ATOM 0 HB2 GLU A 4 6.453 6.976 2.570 1.00 0.00 H new ATOM 0 HB3 GLU A 4 7.102 5.370 2.304 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.532 6.159 0.895 1.00 0.00 H new ATOM 0 HG3 GLU A 4 6.054 6.756 0.265 1.00 0.00 H new ATOM 51 N GLN A 5 5.056 5.246 5.637 1.00 0.00 N ATOM 52 CA GLN A 5 5.593 4.935 6.987 1.00 0.00 C ATOM 53 C GLN A 5 6.330 3.600 6.931 1.00 0.00 C ATOM 54 O GLN A 5 7.324 3.402 7.599 1.00 0.00 O ATOM 55 CB GLN A 5 4.441 4.842 7.987 1.00 0.00 C ATOM 56 CG GLN A 5 4.505 6.027 8.951 1.00 0.00 C ATOM 57 CD GLN A 5 4.704 5.512 10.376 1.00 0.00 C ATOM 58 OE1 GLN A 5 4.426 4.365 10.663 1.00 0.00 O ATOM 59 NE2 GLN A 5 5.177 6.315 11.289 1.00 0.00 N ATOM 0 H GLN A 5 4.106 5.616 5.626 1.00 0.00 H new ATOM 0 HA GLN A 5 6.278 5.722 7.302 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.487 4.840 7.460 1.00 0.00 H new ATOM 0 HB3 GLN A 5 4.501 3.905 8.541 1.00 0.00 H new ATOM 0 HG2 GLN A 5 5.324 6.691 8.675 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.587 6.611 8.888 1.00 0.00 H new ATOM 0 HE21 GLN A 5 5.411 7.278 11.049 1.00 0.00 H new ATOM 0 HE22 GLN A 5 5.313 5.979 12.243 1.00 0.00 H new ATOM 68 N CYS A 6 5.852 2.684 6.132 1.00 0.00 N ATOM 69 CA CYS A 6 6.537 1.366 6.026 1.00 0.00 C ATOM 70 C CYS A 6 7.719 1.485 5.058 1.00 0.00 C ATOM 71 O CYS A 6 7.698 0.948 3.970 1.00 0.00 O ATOM 72 CB CYS A 6 5.560 0.309 5.510 1.00 0.00 C ATOM 73 SG CYS A 6 6.059 -1.306 6.157 1.00 0.00 S ATOM 0 H CYS A 6 5.021 2.792 5.551 1.00 0.00 H new ATOM 0 HA CYS A 6 6.896 1.068 7.011 1.00 0.00 H new ATOM 0 HB2 CYS A 6 4.544 0.546 5.827 1.00 0.00 H new ATOM 0 HB3 CYS A 6 5.559 0.296 4.420 1.00 0.00 H new ATOM 78 N CYS A 7 8.751 2.190 5.445 1.00 0.00 N ATOM 79 CA CYS A 7 9.931 2.348 4.547 1.00 0.00 C ATOM 80 C CYS A 7 10.968 1.275 4.875 1.00 0.00 C ATOM 81 O CYS A 7 10.905 0.633 5.904 1.00 0.00 O ATOM 82 CB CYS A 7 10.551 3.729 4.763 1.00 0.00 C ATOM 83 SG CYS A 7 9.912 4.881 3.523 1.00 0.00 S ATOM 0 H CYS A 7 8.826 2.663 6.346 1.00 0.00 H new ATOM 0 HA CYS A 7 9.614 2.245 3.509 1.00 0.00 H new ATOM 0 HB2 CYS A 7 10.318 4.091 5.764 1.00 0.00 H new ATOM 0 HB3 CYS A 7 11.637 3.667 4.691 1.00 0.00 H new ATOM 88 N THR A 8 11.926 1.076 4.014 1.00 0.00 N ATOM 89 CA THR A 8 12.963 0.045 4.289 1.00 0.00 C ATOM 90 C THR A 8 12.283 -1.238 4.771 1.00 0.00 C ATOM 91 O THR A 8 12.661 -1.811 5.773 1.00 0.00 O ATOM 92 CB THR A 8 13.913 0.560 5.374 1.00 0.00 C ATOM 93 OG1 THR A 8 13.362 0.282 6.654 1.00 0.00 O ATOM 94 CG2 THR A 8 14.102 2.071 5.213 1.00 0.00 C ATOM 0 H THR A 8 12.035 1.581 3.135 1.00 0.00 H new ATOM 0 HA THR A 8 13.528 -0.162 3.380 1.00 0.00 H new ATOM 0 HB THR A 8 14.879 0.064 5.279 1.00 0.00 H new ATOM 0 HG1 THR A 8 13.265 -0.687 6.765 1.00 0.00 H new ATOM 0 HG21 THR A 8 14.778 2.437 5.985 1.00 0.00 H new ATOM 0 HG22 THR A 8 14.525 2.282 4.231 1.00 0.00 H new ATOM 0 HG23 THR A 8 13.138 2.570 5.308 1.00 0.00 H new ATOM 102 N SER A 9 11.282 -1.697 4.066 1.00 0.00 N ATOM 103 CA SER A 9 10.586 -2.942 4.493 1.00 0.00 C ATOM 104 C SER A 9 9.447 -3.260 3.523 1.00 0.00 C ATOM 105 O SER A 9 9.307 -2.639 2.488 1.00 0.00 O ATOM 106 CB SER A 9 10.019 -2.755 5.901 1.00 0.00 C ATOM 107 OG SER A 9 9.751 -1.376 6.122 1.00 0.00 O ATOM 0 H SER A 9 10.919 -1.264 3.217 1.00 0.00 H new ATOM 0 HA SER A 9 11.298 -3.767 4.493 1.00 0.00 H new ATOM 0 HB2 SER A 9 9.105 -3.338 6.018 1.00 0.00 H new ATOM 0 HB3 SER A 9 10.728 -3.123 6.643 1.00 0.00 H new ATOM 0 HG SER A 9 10.545 -0.946 6.503 1.00 0.00 H new ATOM 113 N ILE A 10 8.631 -4.226 3.851 1.00 0.00 N ATOM 114 CA ILE A 10 7.502 -4.588 2.951 1.00 0.00 C ATOM 115 C ILE A 10 6.277 -4.952 3.794 1.00 0.00 C ATOM 116 O ILE A 10 5.925 -6.107 3.930 1.00 0.00 O ATOM 117 CB ILE A 10 7.905 -5.786 2.088 1.00 0.00 C ATOM 118 CG1 ILE A 10 9.360 -5.616 1.640 1.00 0.00 C ATOM 119 CG2 ILE A 10 6.996 -5.863 0.860 1.00 0.00 C ATOM 120 CD1 ILE A 10 9.718 -6.698 0.618 1.00 0.00 C ATOM 0 H ILE A 10 8.699 -4.780 4.705 1.00 0.00 H new ATOM 0 HA ILE A 10 7.261 -3.742 2.307 1.00 0.00 H new ATOM 0 HB ILE A 10 7.805 -6.704 2.667 1.00 0.00 H new ATOM 0 HG12 ILE A 10 9.502 -4.628 1.202 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.025 -5.682 2.501 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.285 -6.717 0.247 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.961 -5.980 1.180 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.094 -4.947 0.277 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.754 -6.572 0.303 1.00 0.00 H new ATOM 0 HD12 ILE A 10 9.593 -7.682 1.071 1.00 0.00 H new ATOM 0 HD13 ILE A 10 9.062 -6.612 -0.248 1.00 0.00 H new ATOM 132 N CYS A 11 5.627 -3.972 4.363 1.00 0.00 N ATOM 133 CA CYS A 11 4.426 -4.258 5.200 1.00 0.00 C ATOM 134 C CYS A 11 3.526 -5.263 4.481 1.00 0.00 C ATOM 135 O CYS A 11 2.962 -4.977 3.443 1.00 0.00 O ATOM 136 CB CYS A 11 3.654 -2.958 5.439 1.00 0.00 C ATOM 137 SG CYS A 11 4.349 -2.105 6.872 1.00 0.00 S ATOM 0 H CYS A 11 5.876 -2.986 4.284 1.00 0.00 H new ATOM 0 HA CYS A 11 4.740 -4.677 6.156 1.00 0.00 H new ATOM 0 HB2 CYS A 11 3.713 -2.319 4.558 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.599 -3.174 5.606 1.00 0.00 H new ATOM 142 N SER A 12 3.387 -6.442 5.023 1.00 0.00 N ATOM 143 CA SER A 12 2.525 -7.466 4.370 1.00 0.00 C ATOM 144 C SER A 12 1.163 -6.849 4.046 1.00 0.00 C ATOM 145 O SER A 12 0.902 -5.703 4.348 1.00 0.00 O ATOM 146 CB SER A 12 2.335 -8.649 5.319 1.00 0.00 C ATOM 147 OG SER A 12 1.317 -8.335 6.261 1.00 0.00 O ATOM 0 H SER A 12 3.834 -6.740 5.890 1.00 0.00 H new ATOM 0 HA SER A 12 2.998 -7.810 3.450 1.00 0.00 H new ATOM 0 HB2 SER A 12 2.063 -9.542 4.756 1.00 0.00 H new ATOM 0 HB3 SER A 12 3.269 -8.870 5.835 1.00 0.00 H new ATOM 0 HG SER A 12 1.191 -9.092 6.871 1.00 0.00 H new ATOM 153 N LEU A 13 0.292 -7.602 3.432 1.00 0.00 N ATOM 154 CA LEU A 13 -1.053 -7.058 3.089 1.00 0.00 C ATOM 155 C LEU A 13 -2.067 -7.487 4.150 1.00 0.00 C ATOM 156 O LEU A 13 -2.986 -6.762 4.471 1.00 0.00 O ATOM 157 CB LEU A 13 -1.489 -7.600 1.726 1.00 0.00 C ATOM 158 CG LEU A 13 -1.306 -6.520 0.660 1.00 0.00 C ATOM 159 CD1 LEU A 13 -2.395 -5.457 0.818 1.00 0.00 C ATOM 160 CD2 LEU A 13 0.069 -5.868 0.819 1.00 0.00 C ATOM 0 H LEU A 13 0.453 -8.570 3.153 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.003 -5.970 3.053 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -0.901 -8.481 1.469 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -2.532 -7.913 1.765 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.379 -6.973 -0.329 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -2.265 -4.687 0.058 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -3.375 -5.920 0.701 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -2.322 -5.006 1.808 1.00 0.00 H new ATOM 0 HD21 LEU A 13 0.197 -5.098 0.058 1.00 0.00 H new ATOM 0 HD22 LEU A 13 0.145 -5.416 1.808 1.00 0.00 H new ATOM 0 HD23 LEU A 13 0.846 -6.624 0.705 1.00 0.00 H new ATOM 172 N TYR A 14 -1.912 -8.663 4.696 1.00 0.00 N ATOM 173 CA TYR A 14 -2.873 -9.135 5.733 1.00 0.00 C ATOM 174 C TYR A 14 -3.159 -8.008 6.729 1.00 0.00 C ATOM 175 O TYR A 14 -4.254 -7.885 7.242 1.00 0.00 O ATOM 176 CB TYR A 14 -2.280 -10.331 6.473 1.00 0.00 C ATOM 177 CG TYR A 14 -2.730 -11.609 5.809 1.00 0.00 C ATOM 178 CD1 TYR A 14 -2.021 -12.120 4.716 1.00 0.00 C ATOM 179 CD2 TYR A 14 -3.860 -12.284 6.287 1.00 0.00 C ATOM 180 CE1 TYR A 14 -2.441 -13.304 4.101 1.00 0.00 C ATOM 181 CE2 TYR A 14 -4.280 -13.467 5.673 1.00 0.00 C ATOM 182 CZ TYR A 14 -3.571 -13.979 4.580 1.00 0.00 C ATOM 183 OH TYR A 14 -3.985 -15.147 3.974 1.00 0.00 O ATOM 0 H TYR A 14 -1.162 -9.316 4.469 1.00 0.00 H new ATOM 0 HA TYR A 14 -3.804 -9.431 5.249 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -1.192 -10.271 6.469 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -2.596 -10.320 7.516 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -1.149 -11.600 4.347 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.407 -11.890 7.131 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.894 -13.698 3.257 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.152 -13.986 6.042 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.783 -15.487 4.430 1.00 0.00 H new ATOM 193 N GLN A 15 -2.184 -7.187 7.011 1.00 0.00 N ATOM 194 CA GLN A 15 -2.395 -6.077 7.972 1.00 0.00 C ATOM 195 C GLN A 15 -3.094 -4.910 7.268 1.00 0.00 C ATOM 196 O GLN A 15 -3.931 -4.237 7.836 1.00 0.00 O ATOM 197 CB GLN A 15 -1.033 -5.620 8.487 1.00 0.00 C ATOM 198 CG GLN A 15 -0.695 -6.368 9.776 1.00 0.00 C ATOM 199 CD GLN A 15 -1.609 -5.887 10.905 1.00 0.00 C ATOM 200 OE1 GLN A 15 -1.903 -4.713 11.005 1.00 0.00 O ATOM 201 NE2 GLN A 15 -2.073 -6.752 11.765 1.00 0.00 N ATOM 0 H GLN A 15 -1.247 -7.241 6.613 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.018 -6.414 8.801 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -0.267 -5.807 7.735 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -1.044 -4.546 8.670 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -0.817 -7.441 9.628 1.00 0.00 H new ATOM 0 HG3 GLN A 15 0.348 -6.200 10.043 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -1.826 -7.738 11.681 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -2.683 -6.442 12.522 1.00 0.00 H new ATOM 210 N LEU A 16 -2.748 -4.663 6.034 1.00 0.00 N ATOM 211 CA LEU A 16 -3.379 -3.537 5.286 1.00 0.00 C ATOM 212 C LEU A 16 -4.776 -3.947 4.805 1.00 0.00 C ATOM 213 O LEU A 16 -5.503 -3.154 4.243 1.00 0.00 O ATOM 214 CB LEU A 16 -2.506 -3.194 4.073 1.00 0.00 C ATOM 215 CG LEU A 16 -1.550 -2.042 4.407 1.00 0.00 C ATOM 216 CD1 LEU A 16 -1.038 -2.178 5.844 1.00 0.00 C ATOM 217 CD2 LEU A 16 -0.360 -2.083 3.445 1.00 0.00 C ATOM 0 H LEU A 16 -2.053 -5.194 5.509 1.00 0.00 H new ATOM 0 HA LEU A 16 -3.467 -2.670 5.941 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -1.935 -4.071 3.769 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -3.138 -2.917 3.229 1.00 0.00 H new ATOM 0 HG LEU A 16 -2.083 -1.096 4.307 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.360 -1.354 6.068 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -1.881 -2.153 6.535 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.508 -3.124 5.953 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.324 -1.266 3.677 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.161 -3.034 3.552 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -0.717 -1.978 2.420 1.00 0.00 H new ATOM 229 N GLU A 17 -5.154 -5.180 5.013 1.00 0.00 N ATOM 230 CA GLU A 17 -6.499 -5.639 4.558 1.00 0.00 C ATOM 231 C GLU A 17 -7.595 -4.919 5.347 1.00 0.00 C ATOM 232 O GLU A 17 -8.713 -4.782 4.889 1.00 0.00 O ATOM 233 CB GLU A 17 -6.623 -7.145 4.775 1.00 0.00 C ATOM 234 CG GLU A 17 -5.982 -7.885 3.599 1.00 0.00 C ATOM 235 CD GLU A 17 -6.797 -9.140 3.279 1.00 0.00 C ATOM 236 OE1 GLU A 17 -7.908 -8.993 2.795 1.00 0.00 O ATOM 237 OE2 GLU A 17 -6.297 -10.226 3.523 1.00 0.00 O ATOM 0 H GLU A 17 -4.589 -5.890 5.479 1.00 0.00 H new ATOM 0 HA GLU A 17 -6.613 -5.410 3.499 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -6.135 -7.430 5.707 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -7.673 -7.425 4.866 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -5.939 -7.234 2.726 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -4.955 -8.158 3.844 1.00 0.00 H new ATOM 244 N ASN A 18 -7.290 -4.460 6.527 1.00 0.00 N ATOM 245 CA ASN A 18 -8.319 -3.753 7.340 1.00 0.00 C ATOM 246 C ASN A 18 -8.683 -2.430 6.663 1.00 0.00 C ATOM 247 O ASN A 18 -9.715 -1.845 6.929 1.00 0.00 O ATOM 248 CB ASN A 18 -7.756 -3.469 8.730 1.00 0.00 C ATOM 249 CG ASN A 18 -8.899 -3.111 9.683 1.00 0.00 C ATOM 250 OD1 ASN A 18 -9.232 -1.954 9.844 1.00 0.00 O ATOM 251 ND2 ASN A 18 -9.519 -4.063 10.326 1.00 0.00 N ATOM 0 H ASN A 18 -6.373 -4.543 6.965 1.00 0.00 H new ATOM 0 HA ASN A 18 -9.209 -4.377 7.424 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -7.219 -4.342 9.101 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -7.038 -2.650 8.683 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -10.282 -3.835 10.963 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -9.240 -5.035 10.191 1.00 0.00 H new ATOM 258 N TYR A 19 -7.835 -1.951 5.796 1.00 0.00 N ATOM 259 CA TYR A 19 -8.118 -0.661 5.106 1.00 0.00 C ATOM 260 C TYR A 19 -9.001 -0.900 3.877 1.00 0.00 C ATOM 261 O TYR A 19 -9.486 0.030 3.264 1.00 0.00 O ATOM 262 CB TYR A 19 -6.797 -0.022 4.672 1.00 0.00 C ATOM 263 CG TYR A 19 -6.037 0.426 5.898 1.00 0.00 C ATOM 264 CD1 TYR A 19 -6.569 1.421 6.724 1.00 0.00 C ATOM 265 CD2 TYR A 19 -4.804 -0.159 6.210 1.00 0.00 C ATOM 266 CE1 TYR A 19 -5.869 1.833 7.862 1.00 0.00 C ATOM 267 CE2 TYR A 19 -4.102 0.254 7.347 1.00 0.00 C ATOM 268 CZ TYR A 19 -4.634 1.249 8.174 1.00 0.00 C ATOM 269 OH TYR A 19 -3.943 1.655 9.298 1.00 0.00 O ATOM 0 H TYR A 19 -6.956 -2.398 5.535 1.00 0.00 H new ATOM 0 HA TYR A 19 -8.643 0.004 5.792 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.203 -0.737 4.102 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -6.988 0.828 4.017 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -7.521 1.871 6.483 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.395 -0.929 5.573 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -6.280 2.601 8.500 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -3.149 -0.195 7.586 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.107 1.149 9.368 1.00 0.00 H new ATOM 279 N CYS A 20 -9.220 -2.134 3.509 1.00 0.00 N ATOM 280 CA CYS A 20 -10.077 -2.407 2.320 1.00 0.00 C ATOM 281 C CYS A 20 -11.350 -1.562 2.421 1.00 0.00 C ATOM 282 O CYS A 20 -11.669 -1.016 3.459 1.00 0.00 O ATOM 283 CB CYS A 20 -10.403 -3.917 2.259 1.00 0.00 C ATOM 284 SG CYS A 20 -12.054 -4.234 1.567 1.00 0.00 S ATOM 0 H CYS A 20 -8.845 -2.959 3.977 1.00 0.00 H new ATOM 0 HA CYS A 20 -9.556 -2.137 1.401 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -9.653 -4.425 1.653 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -10.343 -4.341 3.261 1.00 0.00 H new ATOM 289 N ASN A 21 -12.074 -1.453 1.346 1.00 0.00 N ATOM 290 CA ASN A 21 -13.328 -0.647 1.362 1.00 0.00 C ATOM 291 C ASN A 21 -14.426 -1.428 2.085 1.00 0.00 C ATOM 292 O ASN A 21 -15.451 -0.835 2.380 1.00 0.00 O ATOM 293 CB ASN A 21 -13.767 -0.356 -0.075 1.00 0.00 C ATOM 294 CG ASN A 21 -13.636 1.139 -0.357 1.00 0.00 C ATOM 295 OD1 ASN A 21 -14.359 1.943 0.198 1.00 0.00 O ATOM 296 ND2 ASN A 21 -12.734 1.547 -1.205 1.00 0.00 N ATOM 0 H ASN A 21 -11.852 -1.889 0.451 1.00 0.00 H new ATOM 0 HA ASN A 21 -13.149 0.294 1.883 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -13.154 -0.924 -0.775 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -14.799 -0.675 -0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -12.634 2.542 -1.404 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -12.128 0.871 -1.670 1.00 0.00 H new ATOM 368 N HIS B 5 10.261 -1.773 -0.076 1.00 0.00 N ATOM 369 CA HIS B 5 9.153 -1.838 -1.070 1.00 0.00 C ATOM 370 C HIS B 5 8.244 -0.612 -0.945 1.00 0.00 C ATOM 371 O HIS B 5 7.772 -0.079 -1.930 1.00 0.00 O ATOM 372 CB HIS B 5 8.329 -3.101 -0.822 1.00 0.00 C ATOM 373 CG HIS B 5 7.088 -3.069 -1.674 1.00 0.00 C ATOM 374 ND1 HIS B 5 5.822 -3.259 -1.143 1.00 0.00 N ATOM 375 CD2 HIS B 5 6.905 -2.876 -3.021 1.00 0.00 C ATOM 376 CE1 HIS B 5 4.940 -3.175 -2.156 1.00 0.00 C ATOM 377 NE2 HIS B 5 5.547 -2.943 -3.323 1.00 0.00 N ATOM 0 HA HIS B 5 9.581 -1.858 -2.072 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.921 -3.986 -1.057 1.00 0.00 H new ATOM 0 HB3 HIS B 5 8.058 -3.169 0.231 1.00 0.00 H new ATOM 0 HD1 HIS B 5 5.599 -3.431 -0.163 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.694 -2.699 -3.737 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.872 -3.282 -2.040 1.00 0.00 H new ATOM 385 N LEU B 6 7.976 -0.169 0.251 1.00 0.00 N ATOM 386 CA LEU B 6 7.078 1.011 0.415 1.00 0.00 C ATOM 387 C LEU B 6 7.874 2.206 0.939 1.00 0.00 C ATOM 388 O LEU B 6 8.018 2.401 2.129 1.00 0.00 O ATOM 389 CB LEU B 6 5.963 0.659 1.397 1.00 0.00 C ATOM 390 CG LEU B 6 5.428 -0.727 1.067 1.00 0.00 C ATOM 391 CD1 LEU B 6 5.513 -1.617 2.306 1.00 0.00 C ATOM 392 CD2 LEU B 6 3.974 -0.616 0.609 1.00 0.00 C ATOM 0 H LEU B 6 8.336 -0.569 1.118 1.00 0.00 H new ATOM 0 HA LEU B 6 6.646 1.275 -0.550 1.00 0.00 H new ATOM 0 HB2 LEU B 6 6.341 0.683 2.419 1.00 0.00 H new ATOM 0 HB3 LEU B 6 5.162 1.396 1.336 1.00 0.00 H new ATOM 0 HG LEU B 6 6.025 -1.167 0.268 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.130 -2.609 2.068 1.00 0.00 H new ATOM 0 HD12 LEU B 6 6.552 -1.697 2.626 1.00 0.00 H new ATOM 0 HD13 LEU B 6 4.918 -1.181 3.109 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.590 -1.608 0.372 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.374 -0.175 1.405 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.919 0.015 -0.278 1.00 0.00 H new ATOM 404 N CYS B 7 8.383 3.009 0.049 1.00 0.00 N ATOM 405 CA CYS B 7 9.166 4.202 0.475 1.00 0.00 C ATOM 406 C CYS B 7 9.140 5.246 -0.644 1.00 0.00 C ATOM 407 O CYS B 7 9.794 5.101 -1.657 1.00 0.00 O ATOM 408 CB CYS B 7 10.610 3.791 0.773 1.00 0.00 C ATOM 409 SG CYS B 7 11.303 4.867 2.056 1.00 0.00 S ATOM 0 H CYS B 7 8.290 2.890 -0.960 1.00 0.00 H new ATOM 0 HA CYS B 7 8.726 4.627 1.377 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.642 2.752 1.101 1.00 0.00 H new ATOM 0 HB3 CYS B 7 11.211 3.857 -0.134 1.00 0.00 H new ATOM 414 N GLY B 8 8.383 6.294 -0.470 1.00 0.00 N ATOM 415 CA GLY B 8 8.307 7.345 -1.525 1.00 0.00 C ATOM 416 C GLY B 8 6.848 7.557 -1.936 1.00 0.00 C ATOM 417 O GLY B 8 6.281 8.612 -1.727 1.00 0.00 O ATOM 0 H GLY B 8 7.813 6.469 0.358 1.00 0.00 H new ATOM 0 HA2 GLY B 8 8.730 8.278 -1.153 1.00 0.00 H new ATOM 0 HA3 GLY B 8 8.900 7.049 -2.391 1.00 0.00 H new ATOM 421 N SER B 9 6.231 6.565 -2.520 1.00 0.00 N ATOM 422 CA SER B 9 4.808 6.717 -2.943 1.00 0.00 C ATOM 423 C SER B 9 4.296 5.394 -3.524 1.00 0.00 C ATOM 424 O SER B 9 3.444 5.376 -4.390 1.00 0.00 O ATOM 425 CB SER B 9 4.704 7.817 -3.999 1.00 0.00 C ATOM 426 OG SER B 9 3.431 8.443 -3.901 1.00 0.00 O ATOM 0 H SER B 9 6.650 5.657 -2.722 1.00 0.00 H new ATOM 0 HA SER B 9 4.202 6.987 -2.078 1.00 0.00 H new ATOM 0 HB2 SER B 9 5.496 8.552 -3.854 1.00 0.00 H new ATOM 0 HB3 SER B 9 4.839 7.395 -4.995 1.00 0.00 H new ATOM 0 HG SER B 9 3.361 9.150 -4.576 1.00 0.00 H new ATOM 432 N GLU B 10 4.808 4.289 -3.053 1.00 0.00 N ATOM 433 CA GLU B 10 4.351 2.968 -3.572 1.00 0.00 C ATOM 434 C GLU B 10 3.476 2.280 -2.522 1.00 0.00 C ATOM 435 O GLU B 10 3.072 1.145 -2.684 1.00 0.00 O ATOM 436 CB GLU B 10 5.567 2.091 -3.874 1.00 0.00 C ATOM 437 CG GLU B 10 6.200 2.540 -5.192 1.00 0.00 C ATOM 438 CD GLU B 10 7.422 1.671 -5.496 1.00 0.00 C ATOM 439 OE1 GLU B 10 8.294 1.593 -4.647 1.00 0.00 O ATOM 440 OE2 GLU B 10 7.465 1.099 -6.573 1.00 0.00 O ATOM 0 H GLU B 10 5.525 4.244 -2.329 1.00 0.00 H new ATOM 0 HA GLU B 10 3.773 3.117 -4.484 1.00 0.00 H new ATOM 0 HB2 GLU B 10 6.293 2.165 -3.065 1.00 0.00 H new ATOM 0 HB3 GLU B 10 5.268 1.045 -3.939 1.00 0.00 H new ATOM 0 HG2 GLU B 10 5.474 2.461 -6.001 1.00 0.00 H new ATOM 0 HG3 GLU B 10 6.493 3.588 -5.128 1.00 0.00 H new ATOM 447 N LEU B 11 3.176 2.958 -1.448 1.00 0.00 N ATOM 448 CA LEU B 11 2.323 2.347 -0.395 1.00 0.00 C ATOM 449 C LEU B 11 0.966 1.983 -1.000 1.00 0.00 C ATOM 450 O LEU B 11 0.420 0.930 -0.738 1.00 0.00 O ATOM 451 CB LEU B 11 2.132 3.367 0.732 1.00 0.00 C ATOM 452 CG LEU B 11 1.713 2.675 2.038 1.00 0.00 C ATOM 453 CD1 LEU B 11 0.801 1.486 1.740 1.00 0.00 C ATOM 454 CD2 LEU B 11 2.959 2.197 2.784 1.00 0.00 C ATOM 0 H LEU B 11 3.486 3.910 -1.256 1.00 0.00 H new ATOM 0 HA LEU B 11 2.793 1.447 0.000 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.059 3.917 0.890 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.374 4.095 0.443 1.00 0.00 H new ATOM 0 HG LEU B 11 1.167 3.387 2.657 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.512 1.006 2.675 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.092 1.834 1.220 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.331 0.769 1.112 1.00 0.00 H new ATOM 0 HD21 LEU B 11 2.662 1.706 3.711 1.00 0.00 H new ATOM 0 HD22 LEU B 11 3.509 1.492 2.160 1.00 0.00 H new ATOM 0 HD23 LEU B 11 3.596 3.051 3.014 1.00 0.00 H new ATOM 466 N VAL B 12 0.420 2.845 -1.814 1.00 0.00 N ATOM 467 CA VAL B 12 -0.897 2.544 -2.438 1.00 0.00 C ATOM 468 C VAL B 12 -0.801 1.197 -3.156 1.00 0.00 C ATOM 469 O VAL B 12 -1.719 0.402 -3.138 1.00 0.00 O ATOM 470 CB VAL B 12 -1.260 3.685 -3.411 1.00 0.00 C ATOM 471 CG1 VAL B 12 -1.231 3.213 -4.870 1.00 0.00 C ATOM 472 CG2 VAL B 12 -2.661 4.199 -3.079 1.00 0.00 C ATOM 0 H VAL B 12 0.829 3.743 -2.073 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.684 2.477 -1.686 1.00 0.00 H new ATOM 0 HB VAL B 12 -0.521 4.478 -3.296 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -1.492 4.043 -5.526 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -0.231 2.855 -5.117 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.949 2.404 -5.005 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.924 5.006 -3.763 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.380 3.387 -3.182 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -2.679 4.571 -2.055 1.00 0.00 H new ATOM 482 N GLU B 13 0.315 0.932 -3.771 1.00 0.00 N ATOM 483 CA GLU B 13 0.483 -0.370 -4.470 1.00 0.00 C ATOM 484 C GLU B 13 0.197 -1.487 -3.472 1.00 0.00 C ATOM 485 O GLU B 13 -0.476 -2.452 -3.771 1.00 0.00 O ATOM 486 CB GLU B 13 1.921 -0.498 -4.973 1.00 0.00 C ATOM 487 CG GLU B 13 2.092 -1.835 -5.696 1.00 0.00 C ATOM 488 CD GLU B 13 3.425 -2.468 -5.292 1.00 0.00 C ATOM 489 OE1 GLU B 13 4.452 -1.892 -5.609 1.00 0.00 O ATOM 490 OE2 GLU B 13 3.395 -3.519 -4.672 1.00 0.00 O ATOM 0 H GLU B 13 1.118 1.560 -3.820 1.00 0.00 H new ATOM 0 HA GLU B 13 -0.199 -0.433 -5.318 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.156 0.325 -5.648 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.617 -0.433 -4.137 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.269 -2.504 -5.445 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.062 -1.683 -6.775 1.00 0.00 H new ATOM 497 N ALA B 14 0.704 -1.349 -2.279 1.00 0.00 N ATOM 498 CA ALA B 14 0.465 -2.386 -1.239 1.00 0.00 C ATOM 499 C ALA B 14 -1.031 -2.451 -0.929 1.00 0.00 C ATOM 500 O ALA B 14 -1.567 -3.495 -0.620 1.00 0.00 O ATOM 501 CB ALA B 14 1.234 -2.017 0.032 1.00 0.00 C ATOM 0 H ALA B 14 1.276 -0.559 -1.979 1.00 0.00 H new ATOM 0 HA ALA B 14 0.806 -3.356 -1.601 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.060 -2.775 0.795 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.300 -1.963 -0.190 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.890 -1.049 0.397 1.00 0.00 H new ATOM 507 N LEU B 15 -1.710 -1.339 -1.012 1.00 0.00 N ATOM 508 CA LEU B 15 -3.172 -1.335 -0.722 1.00 0.00 C ATOM 509 C LEU B 15 -3.933 -1.873 -1.934 1.00 0.00 C ATOM 510 O LEU B 15 -5.089 -2.233 -1.845 1.00 0.00 O ATOM 511 CB LEU B 15 -3.629 0.094 -0.431 1.00 0.00 C ATOM 512 CG LEU B 15 -3.122 0.525 0.943 1.00 0.00 C ATOM 513 CD1 LEU B 15 -2.770 2.015 0.916 1.00 0.00 C ATOM 514 CD2 LEU B 15 -4.218 0.281 1.978 1.00 0.00 C ATOM 0 H LEU B 15 -1.316 -0.434 -1.268 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.372 -1.966 0.144 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.251 0.770 -1.198 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.717 0.152 -0.463 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.233 -0.050 1.203 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.408 2.321 1.898 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.994 2.192 0.172 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -3.657 2.594 0.660 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -3.863 0.586 2.962 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -5.103 0.861 1.715 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -4.471 -0.779 1.997 1.00 0.00 H new ATOM 526 N GLU B 16 -3.293 -1.928 -3.069 1.00 0.00 N ATOM 527 CA GLU B 16 -3.979 -2.441 -4.288 1.00 0.00 C ATOM 528 C GLU B 16 -4.355 -3.909 -4.088 1.00 0.00 C ATOM 529 O GLU B 16 -5.239 -4.428 -4.740 1.00 0.00 O ATOM 530 CB GLU B 16 -3.040 -2.316 -5.486 1.00 0.00 C ATOM 531 CG GLU B 16 -3.025 -0.865 -5.971 1.00 0.00 C ATOM 532 CD GLU B 16 -3.016 -0.838 -7.500 1.00 0.00 C ATOM 533 OE1 GLU B 16 -2.749 -1.872 -8.089 1.00 0.00 O ATOM 534 OE2 GLU B 16 -3.274 0.217 -8.055 1.00 0.00 O ATOM 0 H GLU B 16 -2.324 -1.640 -3.205 1.00 0.00 H new ATOM 0 HA GLU B 16 -4.883 -1.859 -4.467 1.00 0.00 H new ATOM 0 HB2 GLU B 16 -2.034 -2.628 -5.207 1.00 0.00 H new ATOM 0 HB3 GLU B 16 -3.368 -2.976 -6.289 1.00 0.00 H new ATOM 0 HG2 GLU B 16 -3.899 -0.335 -5.593 1.00 0.00 H new ATOM 0 HG3 GLU B 16 -2.147 -0.350 -5.582 1.00 0.00 H new ATOM 541 N LEU B 17 -3.687 -4.584 -3.194 1.00 0.00 N ATOM 542 CA LEU B 17 -4.004 -6.020 -2.958 1.00 0.00 C ATOM 543 C LEU B 17 -4.931 -6.157 -1.748 1.00 0.00 C ATOM 544 O LEU B 17 -5.619 -7.148 -1.596 1.00 0.00 O ATOM 545 CB LEU B 17 -2.710 -6.784 -2.691 1.00 0.00 C ATOM 546 CG LEU B 17 -3.035 -8.245 -2.379 1.00 0.00 C ATOM 547 CD1 LEU B 17 -1.917 -9.141 -2.912 1.00 0.00 C ATOM 548 CD2 LEU B 17 -3.158 -8.430 -0.864 1.00 0.00 C ATOM 0 H LEU B 17 -2.936 -4.204 -2.617 1.00 0.00 H new ATOM 0 HA LEU B 17 -4.500 -6.428 -3.838 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -2.054 -6.724 -3.559 1.00 0.00 H new ATOM 0 HB3 LEU B 17 -2.175 -6.333 -1.855 1.00 0.00 H new ATOM 0 HG LEU B 17 -3.977 -8.516 -2.855 1.00 0.00 H new ATOM 0 HD11 LEU B 17 -2.148 -10.183 -2.690 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -1.830 -9.011 -3.991 1.00 0.00 H new ATOM 0 HD13 LEU B 17 -0.975 -8.869 -2.436 1.00 0.00 H new ATOM 0 HD21 LEU B 17 -3.390 -9.472 -0.642 1.00 0.00 H new ATOM 0 HD22 LEU B 17 -2.217 -8.158 -0.387 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -3.955 -7.792 -0.483 1.00 0.00 H new ATOM 560 N VAL B 18 -4.951 -5.177 -0.883 1.00 0.00 N ATOM 561 CA VAL B 18 -5.834 -5.259 0.319 1.00 0.00 C ATOM 562 C VAL B 18 -7.195 -5.827 -0.091 1.00 0.00 C ATOM 563 O VAL B 18 -7.545 -6.938 0.256 1.00 0.00 O ATOM 564 CB VAL B 18 -6.007 -3.860 0.926 1.00 0.00 C ATOM 565 CG1 VAL B 18 -7.235 -3.834 1.840 1.00 0.00 C ATOM 566 CG2 VAL B 18 -4.762 -3.517 1.741 1.00 0.00 C ATOM 0 H VAL B 18 -4.395 -4.325 -0.956 1.00 0.00 H new ATOM 0 HA VAL B 18 -5.382 -5.914 1.064 1.00 0.00 H new ATOM 0 HB VAL B 18 -6.144 -3.132 0.127 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -7.350 -2.838 2.266 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -8.124 -4.086 1.262 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -7.106 -4.560 2.643 1.00 0.00 H new ATOM 0 HG21 VAL B 18 -4.875 -2.524 2.177 1.00 0.00 H new ATOM 0 HG22 VAL B 18 -4.635 -4.251 2.537 1.00 0.00 H new ATOM 0 HG23 VAL B 18 -3.887 -3.531 1.092 1.00 0.00 H new ATOM 576 N CYS B 19 -7.960 -5.082 -0.839 1.00 0.00 N ATOM 577 CA CYS B 19 -9.284 -5.592 -1.279 1.00 0.00 C ATOM 578 C CYS B 19 -9.236 -5.836 -2.789 1.00 0.00 C ATOM 579 O CYS B 19 -9.781 -6.797 -3.290 1.00 0.00 O ATOM 580 CB CYS B 19 -10.374 -4.569 -0.941 1.00 0.00 C ATOM 581 SG CYS B 19 -11.713 -5.401 -0.047 1.00 0.00 S ATOM 0 H CYS B 19 -7.724 -4.144 -1.163 1.00 0.00 H new ATOM 0 HA CYS B 19 -9.516 -6.524 -0.764 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -9.959 -3.765 -0.333 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -10.758 -4.113 -1.854 1.00 0.00 H new ATOM 586 N GLY B 20 -8.565 -4.978 -3.513 1.00 0.00 N ATOM 587 CA GLY B 20 -8.454 -5.163 -4.988 1.00 0.00 C ATOM 588 C GLY B 20 -9.771 -4.795 -5.674 1.00 0.00 C ATOM 589 O GLY B 20 -9.912 -3.729 -6.240 1.00 0.00 O ATOM 0 H GLY B 20 -8.088 -4.155 -3.144 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -7.648 -4.542 -5.379 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -8.197 -6.198 -5.212 1.00 0.00 H new ATOM 593 N GLU B 21 -10.734 -5.674 -5.638 1.00 0.00 N ATOM 594 CA GLU B 21 -12.037 -5.381 -6.299 1.00 0.00 C ATOM 595 C GLU B 21 -12.655 -4.126 -5.682 1.00 0.00 C ATOM 596 O GLU B 21 -12.624 -3.058 -6.261 1.00 0.00 O ATOM 597 CB GLU B 21 -12.984 -6.565 -6.101 1.00 0.00 C ATOM 598 CG GLU B 21 -12.353 -7.826 -6.695 1.00 0.00 C ATOM 599 CD GLU B 21 -12.789 -7.975 -8.153 1.00 0.00 C ATOM 600 OE1 GLU B 21 -13.983 -7.960 -8.399 1.00 0.00 O ATOM 601 OE2 GLU B 21 -11.919 -8.103 -9.001 1.00 0.00 O ATOM 0 H GLU B 21 -10.675 -6.583 -5.179 1.00 0.00 H new ATOM 0 HA GLU B 21 -11.874 -5.217 -7.364 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -13.184 -6.711 -5.040 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -13.941 -6.363 -6.581 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -11.266 -7.766 -6.633 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -12.657 -8.702 -6.122 1.00 0.00 H new ATOM 608 N ARG B 22 -13.216 -4.244 -4.512 1.00 0.00 N ATOM 609 CA ARG B 22 -13.835 -3.057 -3.862 1.00 0.00 C ATOM 610 C ARG B 22 -12.797 -1.943 -3.736 1.00 0.00 C ATOM 611 O ARG B 22 -13.131 -0.780 -3.617 1.00 0.00 O ATOM 612 CB ARG B 22 -14.330 -3.445 -2.470 1.00 0.00 C ATOM 613 CG ARG B 22 -15.718 -4.079 -2.580 1.00 0.00 C ATOM 614 CD ARG B 22 -16.735 -3.219 -1.828 1.00 0.00 C ATOM 615 NE ARG B 22 -16.635 -3.494 -0.366 1.00 0.00 N ATOM 616 CZ ARG B 22 -17.188 -2.681 0.495 1.00 0.00 C ATOM 617 NH1 ARG B 22 -17.836 -1.626 0.079 1.00 0.00 N ATOM 618 NH2 ARG B 22 -17.094 -2.925 1.774 1.00 0.00 N ATOM 0 H ARG B 22 -13.273 -5.111 -3.978 1.00 0.00 H new ATOM 0 HA ARG B 22 -14.672 -2.707 -4.466 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -13.634 -4.145 -2.007 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -14.370 -2.565 -1.828 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -16.006 -4.169 -3.627 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -15.702 -5.087 -2.166 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -16.549 -2.163 -2.024 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -17.743 -3.436 -2.182 1.00 0.00 H new ATOM 0 HE ARG B 22 -16.134 -4.319 -0.037 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -17.911 -1.435 -0.920 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -18.267 -0.993 0.753 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -16.589 -3.749 2.100 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -17.525 -2.291 2.447 1.00 0.00 H new ATOM 632 N GLY B 23 -11.540 -2.287 -3.752 1.00 0.00 N ATOM 633 CA GLY B 23 -10.484 -1.244 -3.623 1.00 0.00 C ATOM 634 C GLY B 23 -10.319 -0.885 -2.150 1.00 0.00 C ATOM 635 O GLY B 23 -10.815 -1.568 -1.278 1.00 0.00 O ATOM 0 H GLY B 23 -11.198 -3.243 -3.849 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -9.541 -1.610 -4.029 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -10.756 -0.359 -4.198 1.00 0.00 H new ATOM 639 N PHE B 24 -9.627 0.179 -1.861 1.00 0.00 N ATOM 640 CA PHE B 24 -9.437 0.573 -0.438 1.00 0.00 C ATOM 641 C PHE B 24 -9.845 2.034 -0.253 1.00 0.00 C ATOM 642 O PHE B 24 -10.265 2.696 -1.181 1.00 0.00 O ATOM 643 CB PHE B 24 -7.968 0.398 -0.039 1.00 0.00 C ATOM 644 CG PHE B 24 -7.072 0.697 -1.220 1.00 0.00 C ATOM 645 CD1 PHE B 24 -7.045 -0.167 -2.322 1.00 0.00 C ATOM 646 CD2 PHE B 24 -6.266 1.841 -1.210 1.00 0.00 C ATOM 647 CE1 PHE B 24 -6.214 0.114 -3.411 1.00 0.00 C ATOM 648 CE2 PHE B 24 -5.435 2.121 -2.299 1.00 0.00 C ATOM 649 CZ PHE B 24 -5.409 1.259 -3.401 1.00 0.00 C ATOM 0 H PHE B 24 -9.185 0.792 -2.546 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.058 -0.062 0.194 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -7.726 1.064 0.789 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -7.796 -0.620 0.310 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -7.666 -1.050 -2.331 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -6.286 2.508 -0.361 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -6.193 -0.553 -4.260 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.813 3.004 -2.290 1.00 0.00 H new ATOM 0 HZ PHE B 24 -4.769 1.477 -4.243 1.00 0.00 H new ATOM 659 N PHE B 25 -9.721 2.542 0.942 1.00 0.00 N ATOM 660 CA PHE B 25 -10.098 3.962 1.193 1.00 0.00 C ATOM 661 C PHE B 25 -8.849 4.835 1.100 1.00 0.00 C ATOM 662 O PHE B 25 -8.801 5.796 0.359 1.00 0.00 O ATOM 663 CB PHE B 25 -10.701 4.093 2.589 1.00 0.00 C ATOM 664 CG PHE B 25 -12.185 3.829 2.527 1.00 0.00 C ATOM 665 CD1 PHE B 25 -13.068 4.870 2.217 1.00 0.00 C ATOM 666 CD2 PHE B 25 -12.679 2.545 2.784 1.00 0.00 C ATOM 667 CE1 PHE B 25 -14.444 4.627 2.162 1.00 0.00 C ATOM 668 CE2 PHE B 25 -14.055 2.301 2.730 1.00 0.00 C ATOM 669 CZ PHE B 25 -14.939 3.342 2.419 1.00 0.00 C ATOM 0 H PHE B 25 -9.375 2.035 1.756 1.00 0.00 H new ATOM 0 HA PHE B 25 -10.830 4.281 0.451 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -10.224 3.388 3.270 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -10.515 5.092 2.984 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -12.686 5.861 2.020 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -11.997 1.742 3.024 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -15.125 5.430 1.921 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -14.436 1.310 2.928 1.00 0.00 H new ATOM 0 HZ PHE B 25 -16.002 3.154 2.377 1.00 0.00 H new ATOM 679 N TYR B 26 -7.835 4.500 1.846 1.00 0.00 N ATOM 680 CA TYR B 26 -6.582 5.299 1.803 1.00 0.00 C ATOM 681 C TYR B 26 -6.851 6.715 2.315 1.00 0.00 C ATOM 682 O TYR B 26 -6.968 7.651 1.550 1.00 0.00 O ATOM 683 CB TYR B 26 -6.078 5.364 0.364 1.00 0.00 C ATOM 684 CG TYR B 26 -4.583 5.545 0.371 1.00 0.00 C ATOM 685 CD1 TYR B 26 -4.020 6.678 0.965 1.00 0.00 C ATOM 686 CD2 TYR B 26 -3.759 4.578 -0.213 1.00 0.00 C ATOM 687 CE1 TYR B 26 -2.634 6.844 0.976 1.00 0.00 C ATOM 688 CE2 TYR B 26 -2.372 4.745 -0.201 1.00 0.00 C ATOM 689 CZ TYR B 26 -1.808 5.878 0.393 1.00 0.00 C ATOM 690 OH TYR B 26 -0.438 6.042 0.403 1.00 0.00 O ATOM 0 H TYR B 26 -7.821 3.705 2.485 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.830 4.828 2.436 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -6.343 4.451 -0.169 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -6.554 6.190 -0.164 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.657 7.425 1.415 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.194 3.703 -0.673 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -2.199 7.719 1.435 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.735 3.998 -0.651 1.00 0.00 H new ATOM 0 HH TYR B 26 -0.175 6.552 1.197 1.00 0.00 H new