USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 296 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= 0.919 K(o=0.92,f=-0.17) USER MOD Single : A 8 THR OG1 : rot 126:sc= 0.0613 USER MOD Single : A 9 SER OG : rot 180:sc= 0.186 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= 0.713 K(o=0.71,f=-5.1!) 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 : B 3 ASN : amide:sc= 0.176 K(o=0.18,f=-2.7!) USER MOD Single : B 4 GLN : amide:sc= -0.0376 X(o=-0.038,f=-0.32) USER MOD Single : B 5 HIS : no HE2:sc= -0.26 X(o=-0.26,f=-0.69) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 0.971 K(o=0.97,f=-3!) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -1.873 6.834 -5.420 1.00 0.00 N ATOM 30 CA VAL A 3 -1.525 7.481 -6.705 1.00 0.00 C ATOM 31 C VAL A 3 -0.736 8.787 -6.505 1.00 0.00 C ATOM 32 O VAL A 3 0.198 9.058 -7.259 1.00 0.00 O ATOM 33 CB VAL A 3 -2.781 7.783 -7.566 1.00 0.00 C ATOM 34 CG1 VAL A 3 -2.397 8.097 -9.024 1.00 0.00 C ATOM 35 CG2 VAL A 3 -3.806 6.634 -7.545 1.00 0.00 C ATOM 0 HA VAL A 3 -0.895 6.763 -7.230 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.248 8.659 -7.116 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.298 8.304 -9.601 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -1.742 8.968 -9.048 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -1.878 7.241 -9.456 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.663 6.900 -8.164 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.344 5.727 -7.935 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -4.137 6.461 -6.521 1.00 0.00 H new ATOM 45 N GLU A 4 -1.060 9.563 -5.459 1.00 0.00 N ATOM 46 CA GLU A 4 -0.392 10.839 -5.155 1.00 0.00 C ATOM 47 C GLU A 4 1.021 10.677 -4.563 1.00 0.00 C ATOM 48 O GLU A 4 1.765 11.656 -4.488 1.00 0.00 O ATOM 49 CB GLU A 4 -1.296 11.715 -4.265 1.00 0.00 C ATOM 50 CG GLU A 4 -1.277 11.372 -2.769 1.00 0.00 C ATOM 51 CD GLU A 4 -2.448 12.048 -2.042 1.00 0.00 C ATOM 52 OE1 GLU A 4 -2.323 13.231 -1.648 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.518 11.413 -1.887 1.00 0.00 O ATOM 0 H GLU A 4 -1.797 9.322 -4.796 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.237 11.348 -6.106 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -0.997 12.756 -4.386 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -2.321 11.634 -4.626 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -1.336 10.292 -2.638 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.334 11.695 -2.329 1.00 0.00 H new ATOM 60 N GLN A 5 1.409 9.455 -4.176 1.00 0.00 N ATOM 61 CA GLN A 5 2.795 9.099 -3.873 1.00 0.00 C ATOM 62 C GLN A 5 3.428 8.401 -5.082 1.00 0.00 C ATOM 63 O GLN A 5 4.477 8.842 -5.547 1.00 0.00 O ATOM 64 CB GLN A 5 2.837 8.204 -2.619 1.00 0.00 C ATOM 65 CG GLN A 5 4.259 7.773 -2.205 1.00 0.00 C ATOM 66 CD GLN A 5 5.184 8.933 -1.823 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.773 9.962 -1.298 1.00 0.00 O ATOM 68 NE2 GLN A 5 6.473 8.827 -2.071 1.00 0.00 N ATOM 0 H GLN A 5 0.758 8.678 -4.064 1.00 0.00 H new ATOM 0 HA GLN A 5 3.372 10.000 -3.666 1.00 0.00 H new ATOM 0 HB2 GLN A 5 2.374 8.737 -1.789 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.236 7.313 -2.801 1.00 0.00 H new ATOM 0 HG2 GLN A 5 4.187 7.088 -1.360 1.00 0.00 H new ATOM 0 HG3 GLN A 5 4.712 7.218 -3.027 1.00 0.00 H new ATOM 0 HE21 GLN A 5 6.841 7.981 -2.507 1.00 0.00 H new ATOM 0 HE22 GLN A 5 7.104 9.591 -1.827 1.00 0.00 H new ATOM 77 N CYS A 6 2.799 7.338 -5.600 1.00 0.00 N ATOM 78 CA CYS A 6 3.371 6.465 -6.629 1.00 0.00 C ATOM 79 C CYS A 6 3.691 7.165 -7.949 1.00 0.00 C ATOM 80 O CYS A 6 4.639 6.785 -8.629 1.00 0.00 O ATOM 81 CB CYS A 6 2.398 5.314 -6.910 1.00 0.00 C ATOM 82 SG CYS A 6 2.368 3.953 -5.724 1.00 0.00 S ATOM 0 H CYS A 6 1.862 7.057 -5.310 1.00 0.00 H new ATOM 0 HA CYS A 6 4.321 6.112 -6.227 1.00 0.00 H new ATOM 0 HB2 CYS A 6 1.392 5.729 -6.973 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.635 4.902 -7.891 1.00 0.00 H new ATOM 87 N CYS A 7 2.900 8.162 -8.338 1.00 0.00 N ATOM 88 CA CYS A 7 3.091 8.840 -9.625 1.00 0.00 C ATOM 89 C CYS A 7 4.002 10.070 -9.489 1.00 0.00 C ATOM 90 O CYS A 7 4.909 10.265 -10.305 1.00 0.00 O ATOM 91 CB CYS A 7 1.713 9.155 -10.220 1.00 0.00 C ATOM 92 SG CYS A 7 1.752 9.713 -11.946 1.00 0.00 S ATOM 0 H CYS A 7 2.122 8.520 -7.785 1.00 0.00 H new ATOM 0 HA CYS A 7 3.616 8.185 -10.321 1.00 0.00 H new ATOM 0 HB2 CYS A 7 1.089 8.264 -10.153 1.00 0.00 H new ATOM 0 HB3 CYS A 7 1.236 9.924 -9.613 1.00 0.00 H new ATOM 97 N THR A 8 3.806 10.852 -8.417 1.00 0.00 N ATOM 98 CA THR A 8 4.555 12.077 -8.078 1.00 0.00 C ATOM 99 C THR A 8 5.997 11.787 -7.671 1.00 0.00 C ATOM 100 O THR A 8 6.890 12.574 -7.982 1.00 0.00 O ATOM 101 CB THR A 8 3.827 12.806 -6.937 1.00 0.00 C ATOM 102 OG1 THR A 8 2.462 12.932 -7.276 1.00 0.00 O ATOM 103 CG2 THR A 8 4.376 14.214 -6.691 1.00 0.00 C ATOM 0 H THR A 8 3.086 10.639 -7.727 1.00 0.00 H new ATOM 0 HA THR A 8 4.597 12.702 -8.970 1.00 0.00 H new ATOM 0 HB THR A 8 3.975 12.217 -6.032 1.00 0.00 H new ATOM 0 HG1 THR A 8 1.911 12.558 -6.557 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.825 14.682 -5.875 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.432 14.152 -6.427 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.262 14.812 -7.595 1.00 0.00 H new ATOM 111 N SER A 9 6.234 10.665 -7.000 1.00 0.00 N ATOM 112 CA SER A 9 7.542 10.234 -6.495 1.00 0.00 C ATOM 113 C SER A 9 7.676 8.694 -6.575 1.00 0.00 C ATOM 114 O SER A 9 6.926 8.030 -7.291 1.00 0.00 O ATOM 115 CB SER A 9 7.712 10.776 -5.066 1.00 0.00 C ATOM 116 OG SER A 9 9.048 10.627 -4.597 1.00 0.00 O ATOM 0 H SER A 9 5.492 10.000 -6.782 1.00 0.00 H new ATOM 0 HA SER A 9 8.345 10.637 -7.112 1.00 0.00 H new ATOM 0 HB2 SER A 9 7.434 11.830 -5.042 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.031 10.252 -4.395 1.00 0.00 H new ATOM 0 HG SER A 9 9.117 10.984 -3.687 1.00 0.00 H new ATOM 122 N ILE A 10 8.626 8.102 -5.851 1.00 0.00 N ATOM 123 CA ILE A 10 8.755 6.643 -5.712 1.00 0.00 C ATOM 124 C ILE A 10 7.765 6.127 -4.655 1.00 0.00 C ATOM 125 O ILE A 10 7.667 6.693 -3.563 1.00 0.00 O ATOM 126 CB ILE A 10 10.222 6.264 -5.392 1.00 0.00 C ATOM 127 CG1 ILE A 10 11.120 6.607 -6.609 1.00 0.00 C ATOM 128 CG2 ILE A 10 10.356 4.777 -5.016 1.00 0.00 C ATOM 129 CD1 ILE A 10 12.620 6.377 -6.378 1.00 0.00 C ATOM 0 H ILE A 10 9.337 8.623 -5.338 1.00 0.00 H new ATOM 0 HA ILE A 10 8.501 6.158 -6.655 1.00 0.00 H new ATOM 0 HB ILE A 10 10.547 6.842 -4.527 1.00 0.00 H new ATOM 0 HG12 ILE A 10 10.800 6.007 -7.461 1.00 0.00 H new ATOM 0 HG13 ILE A 10 10.963 7.652 -6.878 1.00 0.00 H new ATOM 0 HG21 ILE A 10 11.400 4.549 -4.798 1.00 0.00 H new ATOM 0 HG22 ILE A 10 9.748 4.568 -4.136 1.00 0.00 H new ATOM 0 HG23 ILE A 10 10.016 4.159 -5.847 1.00 0.00 H new ATOM 0 HD11 ILE A 10 13.172 6.642 -7.280 1.00 0.00 H new ATOM 0 HD12 ILE A 10 12.960 6.998 -5.549 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.795 5.328 -6.141 1.00 0.00 H new ATOM 141 N CYS A 11 7.078 5.020 -4.946 1.00 0.00 N ATOM 142 CA CYS A 11 6.408 4.194 -3.936 1.00 0.00 C ATOM 143 C CYS A 11 6.974 2.768 -3.919 1.00 0.00 C ATOM 144 O CYS A 11 7.566 2.294 -4.891 1.00 0.00 O ATOM 145 CB CYS A 11 4.891 4.197 -4.142 1.00 0.00 C ATOM 146 SG CYS A 11 4.297 3.334 -5.617 1.00 0.00 S ATOM 0 H CYS A 11 6.970 4.668 -5.897 1.00 0.00 H new ATOM 0 HA CYS A 11 6.607 4.633 -2.958 1.00 0.00 H new ATOM 0 HB2 CYS A 11 4.423 3.746 -3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 11 4.551 5.232 -4.188 1.00 0.00 H new ATOM 151 N SER A 12 6.806 2.088 -2.790 1.00 0.00 N ATOM 152 CA SER A 12 7.390 0.766 -2.543 1.00 0.00 C ATOM 153 C SER A 12 6.368 -0.368 -2.681 1.00 0.00 C ATOM 154 O SER A 12 5.176 -0.181 -2.445 1.00 0.00 O ATOM 155 CB SER A 12 8.045 0.725 -1.154 1.00 0.00 C ATOM 156 OG SER A 12 9.094 1.682 -1.065 1.00 0.00 O ATOM 0 H SER A 12 6.254 2.440 -2.008 1.00 0.00 H new ATOM 0 HA SER A 12 8.148 0.606 -3.309 1.00 0.00 H new ATOM 0 HB2 SER A 12 7.297 0.926 -0.387 1.00 0.00 H new ATOM 0 HB3 SER A 12 8.439 -0.273 -0.961 1.00 0.00 H new ATOM 0 HG SER A 12 9.498 1.642 -0.173 1.00 0.00 H new ATOM 162 N LEU A 13 6.832 -1.580 -3.009 1.00 0.00 N ATOM 163 CA LEU A 13 5.972 -2.760 -3.154 1.00 0.00 C ATOM 164 C LEU A 13 5.223 -3.090 -1.855 1.00 0.00 C ATOM 165 O LEU A 13 4.070 -3.507 -1.885 1.00 0.00 O ATOM 166 CB LEU A 13 6.833 -3.956 -3.603 1.00 0.00 C ATOM 167 CG LEU A 13 7.596 -3.776 -4.937 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.279 -5.098 -5.303 1.00 0.00 C ATOM 169 CD2 LEU A 13 6.699 -3.327 -6.100 1.00 0.00 C ATOM 0 H LEU A 13 7.819 -1.770 -3.182 1.00 0.00 H new ATOM 0 HA LEU A 13 5.214 -2.544 -3.907 1.00 0.00 H new ATOM 0 HB2 LEU A 13 7.558 -4.172 -2.818 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.188 -4.831 -3.691 1.00 0.00 H new ATOM 0 HG LEU A 13 8.326 -2.982 -4.782 1.00 0.00 H new ATOM 0 HD11 LEU A 13 8.819 -4.981 -6.242 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.978 -5.377 -4.515 1.00 0.00 H new ATOM 0 HD13 LEU A 13 7.526 -5.878 -5.413 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.300 -3.221 -7.003 1.00 0.00 H new ATOM 0 HD22 LEU A 13 5.921 -4.071 -6.268 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.239 -2.370 -5.856 1.00 0.00 H new ATOM 181 N TYR A 14 5.837 -2.822 -0.705 1.00 0.00 N ATOM 182 CA TYR A 14 5.198 -2.941 0.607 1.00 0.00 C ATOM 183 C TYR A 14 4.077 -1.913 0.851 1.00 0.00 C ATOM 184 O TYR A 14 3.114 -2.199 1.562 1.00 0.00 O ATOM 185 CB TYR A 14 6.280 -2.806 1.682 1.00 0.00 C ATOM 186 CG TYR A 14 7.339 -3.891 1.635 1.00 0.00 C ATOM 187 CD1 TYR A 14 7.028 -5.197 2.061 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.635 -3.604 1.150 1.00 0.00 C ATOM 189 CE1 TYR A 14 7.998 -6.214 2.002 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.610 -4.618 1.084 1.00 0.00 C ATOM 191 CZ TYR A 14 9.296 -5.926 1.512 1.00 0.00 C ATOM 192 OH TYR A 14 10.236 -6.911 1.458 1.00 0.00 O ATOM 0 H TYR A 14 6.807 -2.511 -0.656 1.00 0.00 H new ATOM 0 HA TYR A 14 4.714 -3.917 0.649 1.00 0.00 H new ATOM 0 HB2 TYR A 14 6.765 -1.836 1.575 1.00 0.00 H new ATOM 0 HB3 TYR A 14 5.806 -2.819 2.663 1.00 0.00 H new ATOM 0 HD1 TYR A 14 6.039 -5.419 2.435 1.00 0.00 H new ATOM 0 HD2 TYR A 14 8.879 -2.602 0.828 1.00 0.00 H new ATOM 0 HE1 TYR A 14 7.754 -7.214 2.330 1.00 0.00 H new ATOM 0 HE2 TYR A 14 10.597 -4.395 0.706 1.00 0.00 H new ATOM 0 HH TYR A 14 11.071 -6.547 1.097 1.00 0.00 H new ATOM 202 N GLN A 15 4.167 -0.733 0.230 1.00 0.00 N ATOM 203 CA GLN A 15 3.104 0.280 0.247 1.00 0.00 C ATOM 204 C GLN A 15 1.966 -0.127 -0.698 1.00 0.00 C ATOM 205 O GLN A 15 0.801 -0.004 -0.320 1.00 0.00 O ATOM 206 CB GLN A 15 3.651 1.667 -0.133 1.00 0.00 C ATOM 207 CG GLN A 15 4.698 2.208 0.863 1.00 0.00 C ATOM 208 CD GLN A 15 5.277 3.549 0.410 1.00 0.00 C ATOM 209 OE1 GLN A 15 5.670 3.730 -0.735 1.00 0.00 O ATOM 210 NE2 GLN A 15 5.342 4.544 1.270 1.00 0.00 N ATOM 0 H GLN A 15 4.988 -0.450 -0.305 1.00 0.00 H new ATOM 0 HA GLN A 15 2.712 0.342 1.262 1.00 0.00 H new ATOM 0 HB2 GLN A 15 4.099 1.613 -1.125 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.822 2.372 -0.195 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.239 2.324 1.845 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.504 1.483 0.972 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.019 4.412 2.228 1.00 0.00 H new ATOM 0 HE22 GLN A 15 5.715 5.447 0.978 1.00 0.00 H new ATOM 219 N LEU A 16 2.283 -0.686 -1.879 1.00 0.00 N ATOM 220 CA LEU A 16 1.282 -1.303 -2.764 1.00 0.00 C ATOM 221 C LEU A 16 0.539 -2.446 -2.044 1.00 0.00 C ATOM 222 O LEU A 16 -0.680 -2.544 -2.156 1.00 0.00 O ATOM 223 CB LEU A 16 1.945 -1.820 -4.062 1.00 0.00 C ATOM 224 CG LEU A 16 2.631 -0.761 -4.952 1.00 0.00 C ATOM 225 CD1 LEU A 16 3.262 -1.461 -6.162 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.667 0.311 -5.462 1.00 0.00 C ATOM 0 H LEU A 16 3.235 -0.722 -2.244 1.00 0.00 H new ATOM 0 HA LEU A 16 0.552 -0.539 -3.031 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.687 -2.571 -3.791 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.184 -2.325 -4.657 1.00 0.00 H new ATOM 0 HG LEU A 16 3.380 -0.263 -4.336 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.749 -0.721 -6.797 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.999 -2.187 -5.819 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.486 -1.973 -6.731 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.211 1.025 -6.081 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.881 -0.158 -6.054 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.221 0.832 -4.615 1.00 0.00 H new ATOM 238 N GLU A 17 1.255 -3.271 -1.274 1.00 0.00 N ATOM 239 CA GLU A 17 0.691 -4.368 -0.480 1.00 0.00 C ATOM 240 C GLU A 17 -0.231 -3.858 0.644 1.00 0.00 C ATOM 241 O GLU A 17 -1.306 -4.413 0.872 1.00 0.00 O ATOM 242 CB GLU A 17 1.829 -5.242 0.080 1.00 0.00 C ATOM 243 CG GLU A 17 1.318 -6.537 0.717 1.00 0.00 C ATOM 244 CD GLU A 17 2.482 -7.386 1.244 1.00 0.00 C ATOM 245 OE1 GLU A 17 2.937 -7.156 2.391 1.00 0.00 O ATOM 246 OE2 GLU A 17 2.949 -8.303 0.527 1.00 0.00 O ATOM 0 H GLU A 17 2.268 -3.193 -1.183 1.00 0.00 H new ATOM 0 HA GLU A 17 0.067 -4.976 -1.136 1.00 0.00 H new ATOM 0 HB2 GLU A 17 2.524 -5.486 -0.724 1.00 0.00 H new ATOM 0 HB3 GLU A 17 2.388 -4.672 0.822 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.636 -6.300 1.534 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.750 -7.108 -0.017 1.00 0.00 H new ATOM 253 N ASN A 18 0.144 -2.769 1.321 1.00 0.00 N ATOM 254 CA ASN A 18 -0.711 -2.098 2.308 1.00 0.00 C ATOM 255 C ASN A 18 -1.999 -1.510 1.681 1.00 0.00 C ATOM 256 O ASN A 18 -3.008 -1.350 2.369 1.00 0.00 O ATOM 257 CB ASN A 18 0.124 -1.018 3.012 1.00 0.00 C ATOM 258 CG ASN A 18 -0.636 -0.340 4.147 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.899 -0.930 5.190 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.028 0.910 3.970 1.00 0.00 N ATOM 0 H ASN A 18 1.054 -2.325 1.200 1.00 0.00 H new ATOM 0 HA ASN A 18 -1.057 -2.833 3.035 1.00 0.00 H new ATOM 0 HB2 ASN A 18 1.035 -1.468 3.407 1.00 0.00 H new ATOM 0 HB3 ASN A 18 0.429 -0.267 2.284 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.552 1.389 4.703 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.807 1.396 3.101 1.00 0.00 H new ATOM 267 N TYR A 19 -1.983 -1.224 0.372 1.00 0.00 N ATOM 268 CA TYR A 19 -3.127 -0.742 -0.411 1.00 0.00 C ATOM 269 C TYR A 19 -3.986 -1.856 -1.050 1.00 0.00 C ATOM 270 O TYR A 19 -4.944 -1.556 -1.770 1.00 0.00 O ATOM 271 CB TYR A 19 -2.638 0.297 -1.441 1.00 0.00 C ATOM 272 CG TYR A 19 -3.241 1.664 -1.183 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.822 2.415 -0.067 1.00 0.00 C ATOM 274 CD2 TYR A 19 -4.275 2.149 -1.999 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.449 3.639 0.243 1.00 0.00 C ATOM 276 CE2 TYR A 19 -4.921 3.362 -1.688 1.00 0.00 C ATOM 277 CZ TYR A 19 -4.514 4.107 -0.558 1.00 0.00 C ATOM 278 OH TYR A 19 -5.147 5.267 -0.238 1.00 0.00 O ATOM 0 H TYR A 19 -1.139 -1.326 -0.192 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.815 -0.264 0.286 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.551 0.365 -1.402 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.901 -0.034 -2.446 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.017 2.051 0.554 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.578 1.589 -2.871 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.116 4.218 1.092 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -5.726 3.722 -2.312 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.855 5.445 -0.892 1.00 0.00 H new ATOM 288 N CYS A 20 -3.682 -3.129 -0.783 1.00 0.00 N ATOM 289 CA CYS A 20 -4.542 -4.261 -1.146 1.00 0.00 C ATOM 290 C CYS A 20 -5.820 -4.339 -0.289 1.00 0.00 C ATOM 291 O CYS A 20 -5.826 -3.961 0.886 1.00 0.00 O ATOM 292 CB CYS A 20 -3.762 -5.572 -1.036 1.00 0.00 C ATOM 293 SG CYS A 20 -2.298 -5.696 -2.095 1.00 0.00 S ATOM 0 H CYS A 20 -2.825 -3.406 -0.305 1.00 0.00 H new ATOM 0 HA CYS A 20 -4.856 -4.100 -2.177 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -3.452 -5.705 0.001 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -4.434 -6.396 -1.276 1.00 0.00 H new ATOM 352 N ASN B 3 10.650 -1.071 -6.129 1.00 0.00 N ATOM 353 CA ASN B 3 10.192 0.263 -5.729 1.00 0.00 C ATOM 354 C ASN B 3 10.412 1.308 -6.844 1.00 0.00 C ATOM 355 O ASN B 3 11.518 1.457 -7.365 1.00 0.00 O ATOM 356 CB ASN B 3 10.799 0.685 -4.383 1.00 0.00 C ATOM 357 CG ASN B 3 10.762 -0.408 -3.311 1.00 0.00 C ATOM 358 OD1 ASN B 3 9.829 -1.200 -3.219 1.00 0.00 O ATOM 359 ND2 ASN B 3 11.778 -0.492 -2.474 1.00 0.00 N ATOM 0 HA ASN B 3 9.114 0.210 -5.579 1.00 0.00 H new ATOM 0 HB2 ASN B 3 11.834 0.988 -4.542 1.00 0.00 H new ATOM 0 HB3 ASN B 3 10.264 1.560 -4.013 1.00 0.00 H new ATOM 0 HD21 ASN B 3 11.787 -1.214 -1.753 1.00 0.00 H new ATOM 0 HD22 ASN B 3 12.555 0.165 -2.548 1.00 0.00 H new ATOM 366 N GLN B 4 9.347 1.996 -7.269 1.00 0.00 N ATOM 367 CA GLN B 4 9.291 2.659 -8.581 1.00 0.00 C ATOM 368 C GLN B 4 8.358 3.882 -8.599 1.00 0.00 C ATOM 369 O GLN B 4 7.526 4.064 -7.711 1.00 0.00 O ATOM 370 CB GLN B 4 8.805 1.631 -9.632 1.00 0.00 C ATOM 371 CG GLN B 4 9.827 0.544 -10.028 1.00 0.00 C ATOM 372 CD GLN B 4 11.119 1.103 -10.630 1.00 0.00 C ATOM 373 OE1 GLN B 4 11.175 2.200 -11.171 1.00 0.00 O ATOM 374 NE2 GLN B 4 12.217 0.377 -10.560 1.00 0.00 N ATOM 0 H GLN B 4 8.498 2.110 -6.715 1.00 0.00 H new ATOM 0 HA GLN B 4 10.293 3.022 -8.810 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.911 1.140 -9.247 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.510 2.171 -10.532 1.00 0.00 H new ATOM 0 HG2 GLN B 4 10.074 -0.048 -9.147 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.365 -0.132 -10.747 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.194 -0.540 -10.114 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.089 0.732 -10.952 1.00 0.00 H new ATOM 383 N HIS B 5 8.457 4.693 -9.659 1.00 0.00 N ATOM 384 CA HIS B 5 7.357 5.550 -10.115 1.00 0.00 C ATOM 385 C HIS B 5 6.343 4.696 -10.907 1.00 0.00 C ATOM 386 O HIS B 5 6.725 3.924 -11.792 1.00 0.00 O ATOM 387 CB HIS B 5 7.871 6.679 -11.025 1.00 0.00 C ATOM 388 CG HIS B 5 8.427 7.892 -10.321 1.00 0.00 C ATOM 389 ND1 HIS B 5 7.819 9.125 -10.227 1.00 0.00 N ATOM 390 CD2 HIS B 5 9.679 8.017 -9.785 1.00 0.00 C ATOM 391 CE1 HIS B 5 8.694 9.975 -9.664 1.00 0.00 C ATOM 392 NE2 HIS B 5 9.845 9.345 -9.364 1.00 0.00 N ATOM 0 H HIS B 5 9.302 4.773 -10.225 1.00 0.00 H new ATOM 0 HA HIS B 5 6.885 5.995 -9.239 1.00 0.00 H new ATOM 0 HB2 HIS B 5 8.647 6.272 -11.673 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.053 7.000 -11.670 1.00 0.00 H new ATOM 0 HD1 HIS B 5 6.872 9.352 -10.531 1.00 0.00 H new ATOM 0 HD2 HIS B 5 10.413 7.229 -9.700 1.00 0.00 H new ATOM 0 HE1 HIS B 5 8.500 11.021 -9.478 1.00 0.00 H new ATOM 400 N LEU B 6 5.053 4.859 -10.612 1.00 0.00 N ATOM 401 CA LEU B 6 3.929 4.110 -11.166 1.00 0.00 C ATOM 402 C LEU B 6 2.714 5.041 -11.286 1.00 0.00 C ATOM 403 O LEU B 6 2.313 5.673 -10.310 1.00 0.00 O ATOM 404 CB LEU B 6 3.618 2.929 -10.221 1.00 0.00 C ATOM 405 CG LEU B 6 4.653 1.783 -10.204 1.00 0.00 C ATOM 406 CD1 LEU B 6 4.347 0.867 -9.012 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.629 0.972 -11.510 1.00 0.00 C ATOM 0 H LEU B 6 4.748 5.561 -9.938 1.00 0.00 H new ATOM 0 HA LEU B 6 4.171 3.725 -12.157 1.00 0.00 H new ATOM 0 HB2 LEU B 6 3.519 3.317 -9.207 1.00 0.00 H new ATOM 0 HB3 LEU B 6 2.650 2.513 -10.499 1.00 0.00 H new ATOM 0 HG LEU B 6 5.650 2.214 -10.110 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.069 0.051 -8.985 1.00 0.00 H new ATOM 0 HD12 LEU B 6 4.412 1.440 -8.087 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.342 0.458 -9.116 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.372 0.176 -11.458 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.639 0.537 -11.650 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.859 1.628 -12.350 1.00 0.00 H new ATOM 419 N CYS B 7 2.103 5.116 -12.470 1.00 0.00 N ATOM 420 CA CYS B 7 0.962 5.991 -12.766 1.00 0.00 C ATOM 421 C CYS B 7 -0.141 5.215 -13.496 1.00 0.00 C ATOM 422 O CYS B 7 0.142 4.309 -14.287 1.00 0.00 O ATOM 423 CB CYS B 7 1.434 7.162 -13.649 1.00 0.00 C ATOM 424 SG CYS B 7 2.730 8.240 -12.980 1.00 0.00 S ATOM 0 H CYS B 7 2.394 4.556 -13.272 1.00 0.00 H new ATOM 0 HA CYS B 7 0.558 6.370 -11.827 1.00 0.00 H new ATOM 0 HB2 CYS B 7 1.792 6.750 -14.592 1.00 0.00 H new ATOM 0 HB3 CYS B 7 0.567 7.781 -13.880 1.00 0.00 H new ATOM 429 N GLY B 8 -1.402 5.587 -13.255 1.00 0.00 N ATOM 430 CA GLY B 8 -2.563 5.190 -14.063 1.00 0.00 C ATOM 431 C GLY B 8 -2.724 3.680 -14.217 1.00 0.00 C ATOM 432 O GLY B 8 -2.698 2.928 -13.243 1.00 0.00 O ATOM 0 H GLY B 8 -1.652 6.189 -12.471 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -3.466 5.597 -13.608 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.475 5.639 -15.052 1.00 0.00 H new ATOM 436 N SER B 9 -2.860 3.235 -15.464 1.00 0.00 N ATOM 437 CA SER B 9 -3.025 1.822 -15.827 1.00 0.00 C ATOM 438 C SER B 9 -1.856 0.946 -15.344 1.00 0.00 C ATOM 439 O SER B 9 -2.078 -0.186 -14.925 1.00 0.00 O ATOM 440 CB SER B 9 -3.163 1.698 -17.354 1.00 0.00 C ATOM 441 OG SER B 9 -4.149 2.588 -17.875 1.00 0.00 O ATOM 0 H SER B 9 -2.859 3.858 -16.272 1.00 0.00 H new ATOM 0 HA SER B 9 -3.926 1.462 -15.330 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.202 1.907 -17.823 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.427 0.673 -17.612 1.00 0.00 H new ATOM 0 HG SER B 9 -4.206 2.480 -18.847 1.00 0.00 H new ATOM 447 N HIS B 10 -0.623 1.466 -15.322 1.00 0.00 N ATOM 448 CA HIS B 10 0.546 0.726 -14.829 1.00 0.00 C ATOM 449 C HIS B 10 0.615 0.669 -13.292 1.00 0.00 C ATOM 450 O HIS B 10 1.112 -0.313 -12.741 1.00 0.00 O ATOM 451 CB HIS B 10 1.818 1.321 -15.445 1.00 0.00 C ATOM 452 CG HIS B 10 1.946 1.016 -16.918 1.00 0.00 C ATOM 453 ND1 HIS B 10 1.961 -0.238 -17.497 1.00 0.00 N ATOM 454 CD2 HIS B 10 2.049 1.927 -17.933 1.00 0.00 C ATOM 455 CE1 HIS B 10 2.065 -0.082 -18.828 1.00 0.00 C ATOM 456 NE2 HIS B 10 2.129 1.225 -19.146 1.00 0.00 N ATOM 0 H HIS B 10 -0.407 2.409 -15.645 1.00 0.00 H new ATOM 0 HA HIS B 10 0.451 -0.313 -15.146 1.00 0.00 H new ATOM 0 HB2 HIS B 10 1.817 2.401 -15.300 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.689 0.930 -14.920 1.00 0.00 H new ATOM 0 HD1 HIS B 10 1.903 -1.127 -17.001 1.00 0.00 H new ATOM 0 HD2 HIS B 10 2.066 3.001 -17.821 1.00 0.00 H new ATOM 0 HE1 HIS B 10 2.093 -0.891 -19.542 1.00 0.00 H new ATOM 464 N LEU B 11 0.047 1.649 -12.579 1.00 0.00 N ATOM 465 CA LEU B 11 -0.172 1.542 -11.129 1.00 0.00 C ATOM 466 C LEU B 11 -1.296 0.550 -10.812 1.00 0.00 C ATOM 467 O LEU B 11 -1.125 -0.292 -9.936 1.00 0.00 O ATOM 468 CB LEU B 11 -0.443 2.939 -10.546 1.00 0.00 C ATOM 469 CG LEU B 11 -0.715 2.959 -9.027 1.00 0.00 C ATOM 470 CD1 LEU B 11 0.384 2.290 -8.188 1.00 0.00 C ATOM 471 CD2 LEU B 11 -0.860 4.418 -8.580 1.00 0.00 C ATOM 0 H LEU B 11 -0.271 2.530 -12.984 1.00 0.00 H new ATOM 0 HA LEU B 11 0.727 1.147 -10.656 1.00 0.00 H new ATOM 0 HB2 LEU B 11 0.414 3.579 -10.757 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.300 3.373 -11.061 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.626 2.384 -8.860 1.00 0.00 H new ATOM 0 HD11 LEU B 11 0.120 2.345 -7.132 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.482 1.245 -8.484 1.00 0.00 H new ATOM 0 HD13 LEU B 11 1.331 2.804 -8.352 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.053 4.453 -7.508 1.00 0.00 H new ATOM 0 HD22 LEU B 11 0.060 4.959 -8.801 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -1.690 4.881 -9.113 1.00 0.00 H new ATOM 483 N VAL B 12 -2.407 0.592 -11.553 1.00 0.00 N ATOM 484 CA VAL B 12 -3.497 -0.402 -11.449 1.00 0.00 C ATOM 485 C VAL B 12 -2.988 -1.831 -11.712 1.00 0.00 C ATOM 486 O VAL B 12 -3.337 -2.756 -10.980 1.00 0.00 O ATOM 487 CB VAL B 12 -4.672 -0.027 -12.385 1.00 0.00 C ATOM 488 CG1 VAL B 12 -5.703 -1.151 -12.578 1.00 0.00 C ATOM 489 CG2 VAL B 12 -5.405 1.213 -11.845 1.00 0.00 C ATOM 0 H VAL B 12 -2.583 1.318 -12.248 1.00 0.00 H new ATOM 0 HA VAL B 12 -3.871 -0.385 -10.425 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.218 0.169 -13.356 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.493 -0.809 -13.246 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.214 -2.023 -13.011 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.134 -1.419 -11.613 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.229 1.467 -12.511 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -5.795 1.000 -10.850 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -4.710 2.051 -11.791 1.00 0.00 H new ATOM 499 N GLU B 13 -2.119 -1.999 -12.712 1.00 0.00 N ATOM 500 CA GLU B 13 -1.419 -3.248 -13.028 1.00 0.00 C ATOM 501 C GLU B 13 -0.503 -3.697 -11.877 1.00 0.00 C ATOM 502 O GLU B 13 -0.578 -4.843 -11.438 1.00 0.00 O ATOM 503 CB GLU B 13 -0.619 -3.017 -14.319 1.00 0.00 C ATOM 504 CG GLU B 13 0.208 -4.206 -14.821 1.00 0.00 C ATOM 505 CD GLU B 13 0.869 -3.878 -16.172 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.503 -2.802 -16.309 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.760 -4.701 -17.115 1.00 0.00 O ATOM 0 H GLU B 13 -1.874 -1.240 -13.348 1.00 0.00 H new ATOM 0 HA GLU B 13 -2.142 -4.052 -13.168 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -1.314 -2.726 -15.106 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.053 -2.174 -14.160 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.974 -4.458 -14.088 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.432 -5.082 -14.927 1.00 0.00 H new ATOM 514 N ALA B 14 0.334 -2.798 -11.352 1.00 0.00 N ATOM 515 CA ALA B 14 1.266 -3.107 -10.264 1.00 0.00 C ATOM 516 C ALA B 14 0.540 -3.503 -8.964 1.00 0.00 C ATOM 517 O ALA B 14 0.885 -4.516 -8.352 1.00 0.00 O ATOM 518 CB ALA B 14 2.194 -1.905 -10.056 1.00 0.00 C ATOM 0 H ALA B 14 0.384 -1.831 -11.671 1.00 0.00 H new ATOM 0 HA ALA B 14 1.858 -3.978 -10.544 1.00 0.00 H new ATOM 0 HB1 ALA B 14 2.894 -2.121 -9.249 1.00 0.00 H new ATOM 0 HB2 ALA B 14 2.748 -1.710 -10.974 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.601 -1.028 -9.797 1.00 0.00 H new ATOM 524 N LEU B 15 -0.501 -2.753 -8.583 1.00 0.00 N ATOM 525 CA LEU B 15 -1.397 -3.092 -7.472 1.00 0.00 C ATOM 526 C LEU B 15 -1.976 -4.497 -7.663 1.00 0.00 C ATOM 527 O LEU B 15 -1.736 -5.365 -6.828 1.00 0.00 O ATOM 528 CB LEU B 15 -2.510 -2.028 -7.363 1.00 0.00 C ATOM 529 CG LEU B 15 -2.060 -0.689 -6.745 1.00 0.00 C ATOM 530 CD1 LEU B 15 -3.129 0.390 -6.980 1.00 0.00 C ATOM 531 CD2 LEU B 15 -1.814 -0.813 -5.232 1.00 0.00 C ATOM 0 H LEU B 15 -0.748 -1.879 -9.046 1.00 0.00 H new ATOM 0 HA LEU B 15 -0.835 -3.095 -6.538 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -2.911 -1.837 -8.359 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -3.325 -2.434 -6.764 1.00 0.00 H new ATOM 0 HG LEU B 15 -1.125 -0.410 -7.231 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -2.800 1.331 -6.539 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -3.281 0.525 -8.051 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -4.066 0.081 -6.517 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.499 0.152 -4.834 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -2.734 -1.126 -4.738 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.035 -1.553 -5.050 1.00 0.00 H new ATOM 543 N TYR B 16 -2.639 -4.766 -8.790 1.00 0.00 N ATOM 544 CA TYR B 16 -3.188 -6.089 -9.107 1.00 0.00 C ATOM 545 C TYR B 16 -2.149 -7.224 -9.001 1.00 0.00 C ATOM 546 O TYR B 16 -2.444 -8.282 -8.443 1.00 0.00 O ATOM 547 CB TYR B 16 -3.804 -6.048 -10.514 1.00 0.00 C ATOM 548 CG TYR B 16 -4.303 -7.395 -11.004 1.00 0.00 C ATOM 549 CD1 TYR B 16 -5.442 -7.985 -10.424 1.00 0.00 C ATOM 550 CD2 TYR B 16 -3.600 -8.081 -12.015 1.00 0.00 C ATOM 551 CE1 TYR B 16 -5.886 -9.248 -10.853 1.00 0.00 C ATOM 552 CE2 TYR B 16 -4.036 -9.349 -12.450 1.00 0.00 C ATOM 553 CZ TYR B 16 -5.183 -9.940 -11.867 1.00 0.00 C ATOM 554 OH TYR B 16 -5.623 -11.161 -12.281 1.00 0.00 O ATOM 0 H TYR B 16 -2.812 -4.068 -9.514 1.00 0.00 H new ATOM 0 HA TYR B 16 -3.951 -6.316 -8.363 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.633 -5.341 -10.517 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.060 -5.670 -11.215 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -5.978 -7.464 -9.645 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -2.723 -7.633 -12.458 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.765 -9.691 -10.408 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.496 -9.869 -13.227 1.00 0.00 H new ATOM 0 HH TYR B 16 -5.030 -11.501 -12.983 1.00 0.00 H new ATOM 564 N LEU B 17 -0.919 -6.995 -9.474 1.00 0.00 N ATOM 565 CA LEU B 17 0.171 -7.977 -9.432 1.00 0.00 C ATOM 566 C LEU B 17 0.766 -8.187 -8.030 1.00 0.00 C ATOM 567 O LEU B 17 1.122 -9.320 -7.695 1.00 0.00 O ATOM 568 CB LEU B 17 1.263 -7.577 -10.446 1.00 0.00 C ATOM 569 CG LEU B 17 0.858 -7.750 -11.924 1.00 0.00 C ATOM 570 CD1 LEU B 17 1.941 -7.135 -12.819 1.00 0.00 C ATOM 571 CD2 LEU B 17 0.657 -9.226 -12.308 1.00 0.00 C ATOM 0 H LEU B 17 -0.649 -6.110 -9.903 1.00 0.00 H new ATOM 0 HA LEU B 17 -0.258 -8.941 -9.707 1.00 0.00 H new ATOM 0 HB2 LEU B 17 1.534 -6.535 -10.276 1.00 0.00 H new ATOM 0 HB3 LEU B 17 2.155 -8.174 -10.255 1.00 0.00 H new ATOM 0 HG LEU B 17 -0.096 -7.242 -12.066 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.660 -7.255 -13.865 1.00 0.00 H new ATOM 0 HD12 LEU B 17 2.043 -6.074 -12.590 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.891 -7.638 -12.639 1.00 0.00 H new ATOM 0 HD21 LEU B 17 0.373 -9.293 -13.358 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.586 -9.773 -12.148 1.00 0.00 H new ATOM 0 HD23 LEU B 17 -0.130 -9.659 -11.691 1.00 0.00 H new ATOM 583 N VAL B 18 0.836 -7.143 -7.200 1.00 0.00 N ATOM 584 CA VAL B 18 1.257 -7.260 -5.786 1.00 0.00 C ATOM 585 C VAL B 18 0.164 -7.943 -4.944 1.00 0.00 C ATOM 586 O VAL B 18 0.472 -8.776 -4.091 1.00 0.00 O ATOM 587 CB VAL B 18 1.645 -5.888 -5.183 1.00 0.00 C ATOM 588 CG1 VAL B 18 1.835 -5.916 -3.658 1.00 0.00 C ATOM 589 CG2 VAL B 18 2.969 -5.399 -5.804 1.00 0.00 C ATOM 0 H VAL B 18 0.604 -6.190 -7.481 1.00 0.00 H new ATOM 0 HA VAL B 18 2.149 -7.886 -5.763 1.00 0.00 H new ATOM 0 HB VAL B 18 0.814 -5.221 -5.410 1.00 0.00 H new ATOM 0 HG11 VAL B 18 2.106 -4.920 -3.307 1.00 0.00 H new ATOM 0 HG12 VAL B 18 0.906 -6.229 -3.181 1.00 0.00 H new ATOM 0 HG13 VAL B 18 2.628 -6.619 -3.403 1.00 0.00 H new ATOM 0 HG21 VAL B 18 3.237 -4.433 -5.376 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.758 -6.121 -5.593 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.849 -5.297 -6.883 1.00 0.00 H new ATOM 599 N CYS B 19 -1.104 -7.620 -5.191 1.00 0.00 N ATOM 600 CA CYS B 19 -2.253 -8.120 -4.422 1.00 0.00 C ATOM 601 C CYS B 19 -2.690 -9.541 -4.816 1.00 0.00 C ATOM 602 O CYS B 19 -3.200 -10.281 -3.971 1.00 0.00 O ATOM 603 CB CYS B 19 -3.400 -7.108 -4.559 1.00 0.00 C ATOM 604 SG CYS B 19 -2.998 -5.435 -3.981 1.00 0.00 S ATOM 0 H CYS B 19 -1.372 -6.990 -5.947 1.00 0.00 H new ATOM 0 HA CYS B 19 -1.953 -8.210 -3.378 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -3.699 -7.055 -5.606 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -4.261 -7.475 -4.000 1.00 0.00 H new ATOM 609 N GLY B 20 -2.472 -9.953 -6.070 1.00 0.00 N ATOM 610 CA GLY B 20 -2.749 -11.309 -6.559 1.00 0.00 C ATOM 611 C GLY B 20 -4.242 -11.635 -6.534 1.00 0.00 C ATOM 612 O GLY B 20 -5.018 -11.072 -7.308 1.00 0.00 O ATOM 0 H GLY B 20 -2.090 -9.339 -6.789 1.00 0.00 H new ATOM 0 HA2 GLY B 20 -2.373 -11.411 -7.577 1.00 0.00 H new ATOM 0 HA3 GLY B 20 -2.210 -12.032 -5.947 1.00 0.00 H new ATOM 616 N GLU B 21 -4.637 -12.555 -5.648 1.00 0.00 N ATOM 617 CA GLU B 21 -6.040 -12.922 -5.408 1.00 0.00 C ATOM 618 C GLU B 21 -6.849 -11.839 -4.662 1.00 0.00 C ATOM 619 O GLU B 21 -8.079 -11.820 -4.749 1.00 0.00 O ATOM 620 CB GLU B 21 -6.104 -14.267 -4.659 1.00 0.00 C ATOM 621 CG GLU B 21 -5.520 -14.236 -3.237 1.00 0.00 C ATOM 622 CD GLU B 21 -5.565 -15.635 -2.602 1.00 0.00 C ATOM 623 OE1 GLU B 21 -6.595 -15.986 -1.976 1.00 0.00 O ATOM 624 OE2 GLU B 21 -4.571 -16.391 -2.718 1.00 0.00 O ATOM 0 H GLU B 21 -3.981 -13.076 -5.066 1.00 0.00 H new ATOM 0 HA GLU B 21 -6.512 -13.017 -6.386 1.00 0.00 H new ATOM 0 HB2 GLU B 21 -7.144 -14.588 -4.604 1.00 0.00 H new ATOM 0 HB3 GLU B 21 -5.569 -15.018 -5.241 1.00 0.00 H new ATOM 0 HG2 GLU B 21 -4.491 -13.878 -3.269 1.00 0.00 H new ATOM 0 HG3 GLU B 21 -6.083 -13.534 -2.622 1.00 0.00 H new ATOM 631 N ARG B 22 -6.165 -10.931 -3.950 1.00 0.00 N ATOM 632 CA ARG B 22 -6.767 -9.780 -3.260 1.00 0.00 C ATOM 633 C ARG B 22 -7.084 -8.641 -4.246 1.00 0.00 C ATOM 634 O ARG B 22 -6.463 -8.530 -5.307 1.00 0.00 O ATOM 635 CB ARG B 22 -5.839 -9.276 -2.142 1.00 0.00 C ATOM 636 CG ARG B 22 -5.596 -10.320 -1.038 1.00 0.00 C ATOM 637 CD ARG B 22 -4.615 -9.802 0.023 1.00 0.00 C ATOM 638 NE ARG B 22 -5.166 -8.649 0.750 1.00 0.00 N ATOM 639 CZ ARG B 22 -4.533 -7.843 1.588 1.00 0.00 C ATOM 640 NH1 ARG B 22 -3.254 -7.971 1.877 1.00 0.00 N ATOM 641 NH2 ARG B 22 -5.222 -6.873 2.135 1.00 0.00 N ATOM 0 H ARG B 22 -5.153 -10.978 -3.835 1.00 0.00 H new ATOM 0 HA ARG B 22 -7.705 -10.111 -2.815 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -4.882 -8.987 -2.576 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -6.271 -8.380 -1.697 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -6.543 -10.577 -0.564 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -5.203 -11.235 -1.482 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -4.384 -10.601 0.728 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -3.677 -9.518 -0.455 1.00 0.00 H new ATOM 0 HE ARG B 22 -6.153 -8.446 0.590 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -2.706 -8.717 1.448 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.811 -7.324 2.530 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -6.210 -6.760 1.910 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -4.770 -6.231 2.786 1.00 0.00 H new ATOM 655 N GLY B 23 -8.014 -7.758 -3.873 1.00 0.00 N ATOM 656 CA GLY B 23 -8.300 -6.509 -4.593 1.00 0.00 C ATOM 657 C GLY B 23 -7.315 -5.401 -4.220 1.00 0.00 C ATOM 658 O GLY B 23 -6.301 -5.650 -3.562 1.00 0.00 O ATOM 0 H GLY B 23 -8.600 -7.891 -3.049 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -8.254 -6.690 -5.667 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -9.316 -6.184 -4.368 1.00 0.00 H new ATOM 662 N PHE B 24 -7.628 -4.164 -4.603 1.00 0.00 N ATOM 663 CA PHE B 24 -6.840 -2.957 -4.311 1.00 0.00 C ATOM 664 C PHE B 24 -7.693 -1.682 -4.363 1.00 0.00 C ATOM 665 O PHE B 24 -8.703 -1.626 -5.065 1.00 0.00 O ATOM 666 CB PHE B 24 -5.649 -2.878 -5.277 1.00 0.00 C ATOM 667 CG PHE B 24 -6.034 -2.935 -6.745 1.00 0.00 C ATOM 668 CD1 PHE B 24 -6.355 -1.754 -7.440 1.00 0.00 C ATOM 669 CD2 PHE B 24 -6.110 -4.181 -7.403 1.00 0.00 C ATOM 670 CE1 PHE B 24 -6.769 -1.816 -8.782 1.00 0.00 C ATOM 671 CE2 PHE B 24 -6.540 -4.244 -8.739 1.00 0.00 C ATOM 672 CZ PHE B 24 -6.871 -3.064 -9.427 1.00 0.00 C ATOM 0 H PHE B 24 -8.468 -3.962 -5.146 1.00 0.00 H new ATOM 0 HA PHE B 24 -6.466 -3.030 -3.290 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -5.105 -1.952 -5.091 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -4.965 -3.698 -5.060 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -6.283 -0.799 -6.942 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -5.838 -5.086 -6.880 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -7.008 -0.909 -9.317 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -6.616 -5.199 -9.237 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.204 -3.114 -10.453 1.00 0.00 H new ATOM 682 N PHE B 25 -7.284 -0.666 -3.596 1.00 0.00 N ATOM 683 CA PHE B 25 -8.058 0.564 -3.396 1.00 0.00 C ATOM 684 C PHE B 25 -7.728 1.692 -4.396 1.00 0.00 C ATOM 685 O PHE B 25 -8.601 2.514 -4.669 1.00 0.00 O ATOM 686 CB PHE B 25 -7.833 1.031 -1.949 1.00 0.00 C ATOM 687 CG PHE B 25 -8.388 0.112 -0.876 1.00 0.00 C ATOM 688 CD1 PHE B 25 -9.776 -0.122 -0.793 1.00 0.00 C ATOM 689 CD2 PHE B 25 -7.522 -0.493 0.058 1.00 0.00 C ATOM 690 CE1 PHE B 25 -10.290 -0.959 0.213 1.00 0.00 C ATOM 691 CE2 PHE B 25 -8.040 -1.326 1.068 1.00 0.00 C ATOM 692 CZ PHE B 25 -9.424 -1.562 1.144 1.00 0.00 C ATOM 0 H PHE B 25 -6.398 -0.674 -3.092 1.00 0.00 H new ATOM 0 HA PHE B 25 -9.107 0.332 -3.582 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -6.762 1.148 -1.785 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.283 2.016 -1.829 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -10.445 0.342 -1.503 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -6.458 -0.317 -0.002 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -11.353 -1.140 0.271 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -7.374 -1.784 1.785 1.00 0.00 H new ATOM 0 HZ PHE B 25 -9.822 -2.205 1.915 1.00 0.00 H new