USER MOD reduce.3.24.130724 H: found=0, std=0, add=351, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 351 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= -0.315 X(o=-0.32,f=-0.35) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 44:sc= 1.22 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= -0.345 X(o=-0.35,f=-0.66) USER MOD Single : A 18 ASN : amide:sc= -0.0437 X(o=-0.044,f=-0.38) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0649 X(o=-0.065,f=0) USER MOD Single : B 1 PHE N :NH3+ -144:sc= 0.0457 (180deg=-0.462) USER MOD Single : B 3 ASN :FLIP amide:sc= -4.67! C(o=-5.7!,f=-4.7!) USER MOD Single : B 4 GLN : amide:sc= -0.235 X(o=-0.23,f=0) USER MOD Single : B 5 HIS : no HE2:sc= -2.62 K(o=-2.6,f=-4.1!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -1.95 USER MOD Single : B 27 THR OG1 : rot -63:sc= -0.58! USER MOD Single : B 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 29 N VAL A 3 -6.058 4.249 -0.297 1.00 0.00 N ATOM 30 CA VAL A 3 -5.034 4.666 -1.249 1.00 0.00 C ATOM 31 C VAL A 3 -4.654 6.132 -1.051 1.00 0.00 C ATOM 32 O VAL A 3 -3.596 6.572 -1.503 1.00 0.00 O ATOM 33 CB VAL A 3 -5.511 4.468 -2.700 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.760 5.291 -2.975 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.401 4.824 -3.675 1.00 0.00 C ATOM 0 HA VAL A 3 -4.160 4.041 -1.066 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.765 3.417 -2.839 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.079 5.135 -4.006 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.556 4.981 -2.298 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.541 6.347 -2.818 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -4.753 4.679 -4.696 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.114 5.866 -3.535 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -3.538 4.183 -3.494 1.00 0.00 H new ATOM 45 N GLU A 4 -5.527 6.885 -0.383 1.00 0.00 N ATOM 46 CA GLU A 4 -5.291 8.305 -0.129 1.00 0.00 C ATOM 47 C GLU A 4 -3.844 8.570 0.278 1.00 0.00 C ATOM 48 O GLU A 4 -3.205 9.484 -0.237 1.00 0.00 O ATOM 49 CB GLU A 4 -6.238 8.815 0.960 1.00 0.00 C ATOM 50 CG GLU A 4 -5.963 8.223 2.333 1.00 0.00 C ATOM 51 CD GLU A 4 -7.082 8.498 3.320 1.00 0.00 C ATOM 52 OE1 GLU A 4 -7.206 9.657 3.769 1.00 0.00 O ATOM 53 OE2 GLU A 4 -7.833 7.555 3.642 1.00 0.00 O ATOM 0 H GLU A 4 -6.407 6.533 -0.007 1.00 0.00 H new ATOM 0 HA GLU A 4 -5.485 8.842 -1.058 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.159 9.900 1.019 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -7.264 8.585 0.674 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.822 7.146 2.239 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.031 8.633 2.722 1.00 0.00 H new ATOM 60 N GLN A 5 -3.335 7.764 1.207 1.00 0.00 N ATOM 61 CA GLN A 5 -1.962 7.914 1.688 1.00 0.00 C ATOM 62 C GLN A 5 -0.985 8.131 0.534 1.00 0.00 C ATOM 63 O GLN A 5 -0.066 8.944 0.634 1.00 0.00 O ATOM 64 CB GLN A 5 -1.545 6.681 2.491 1.00 0.00 C ATOM 65 CG GLN A 5 -0.284 6.891 3.313 1.00 0.00 C ATOM 66 CD GLN A 5 -0.506 6.660 4.796 1.00 0.00 C ATOM 67 OE1 GLN A 5 -0.958 5.592 5.207 1.00 0.00 O ATOM 68 NE2 GLN A 5 -0.187 7.664 5.606 1.00 0.00 N ATOM 0 H GLN A 5 -3.852 7.000 1.642 1.00 0.00 H new ATOM 0 HA GLN A 5 -1.932 8.794 2.330 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -2.360 6.398 3.157 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -1.388 5.847 1.807 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.494 6.215 2.957 1.00 0.00 H new ATOM 0 HG3 GLN A 5 0.081 7.906 3.158 1.00 0.00 H new ATOM 0 HE21 GLN A 5 0.185 8.532 5.220 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -0.314 7.567 6.613 1.00 0.00 H new ATOM 77 N CYS A 6 -1.184 7.399 -0.557 1.00 0.00 N ATOM 78 CA CYS A 6 -0.314 7.518 -1.721 1.00 0.00 C ATOM 79 C CYS A 6 -0.832 8.575 -2.685 1.00 0.00 C ATOM 80 O CYS A 6 -0.053 9.321 -3.279 1.00 0.00 O ATOM 81 CB CYS A 6 -0.174 6.167 -2.422 1.00 0.00 C ATOM 82 SG CYS A 6 0.059 4.771 -1.272 1.00 0.00 S ATOM 0 H CYS A 6 -1.938 6.719 -0.659 1.00 0.00 H new ATOM 0 HA CYS A 6 0.671 7.834 -1.378 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.064 5.986 -3.025 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.673 6.208 -3.107 1.00 0.00 H new ATOM 87 N CYS A 7 -2.148 8.640 -2.834 1.00 0.00 N ATOM 88 CA CYS A 7 -2.760 9.616 -3.727 1.00 0.00 C ATOM 89 C CYS A 7 -3.056 10.934 -3.010 1.00 0.00 C ATOM 90 O CYS A 7 -3.909 11.705 -3.450 1.00 0.00 O ATOM 91 CB CYS A 7 -4.044 9.051 -4.323 1.00 0.00 C ATOM 92 SG CYS A 7 -4.361 9.591 -6.037 1.00 0.00 S ATOM 0 H CYS A 7 -2.810 8.032 -2.351 1.00 0.00 H new ATOM 0 HA CYS A 7 -2.047 9.822 -4.526 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.997 7.962 -4.298 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -4.885 9.348 -3.697 1.00 0.00 H new ATOM 97 N THR A 8 -2.348 11.197 -1.913 1.00 0.00 N ATOM 98 CA THR A 8 -2.544 12.431 -1.157 1.00 0.00 C ATOM 99 C THR A 8 -1.323 13.338 -1.274 1.00 0.00 C ATOM 100 O THR A 8 -1.443 14.563 -1.241 1.00 0.00 O ATOM 101 CB THR A 8 -2.822 12.127 0.316 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.041 13.324 1.041 1.00 0.00 O ATOM 103 CG2 THR A 8 -1.696 11.379 0.996 1.00 0.00 C ATOM 0 H THR A 8 -1.637 10.575 -1.530 1.00 0.00 H new ATOM 0 HA THR A 8 -3.407 12.946 -1.580 1.00 0.00 H new ATOM 0 HB THR A 8 -3.710 11.495 0.318 1.00 0.00 H new ATOM 0 HG1 THR A 8 -3.219 13.110 1.981 1.00 0.00 H new ATOM 0 HG21 THR A 8 -1.958 11.196 2.038 1.00 0.00 H new ATOM 0 HG22 THR A 8 -1.534 10.427 0.490 1.00 0.00 H new ATOM 0 HG23 THR A 8 -0.784 11.974 0.951 1.00 0.00 H new ATOM 111 N SER A 9 -0.148 12.730 -1.410 1.00 0.00 N ATOM 112 CA SER A 9 1.094 13.485 -1.532 1.00 0.00 C ATOM 113 C SER A 9 2.280 12.556 -1.764 1.00 0.00 C ATOM 114 O SER A 9 2.894 12.570 -2.831 1.00 0.00 O ATOM 115 CB SER A 9 1.330 14.326 -0.276 1.00 0.00 C ATOM 116 OG SER A 9 0.781 15.625 -0.423 1.00 0.00 O ATOM 0 H SER A 9 -0.030 11.717 -1.438 1.00 0.00 H new ATOM 0 HA SER A 9 1.001 14.146 -2.394 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.880 13.833 0.586 1.00 0.00 H new ATOM 0 HB3 SER A 9 2.400 14.400 -0.079 1.00 0.00 H new ATOM 0 HG SER A 9 -0.110 15.560 -0.825 1.00 0.00 H new ATOM 122 N ILE A 10 2.599 11.756 -0.756 1.00 0.00 N ATOM 123 CA ILE A 10 3.717 10.822 -0.840 1.00 0.00 C ATOM 124 C ILE A 10 3.420 9.536 -0.075 1.00 0.00 C ATOM 125 O ILE A 10 2.816 9.569 0.997 1.00 0.00 O ATOM 126 CB ILE A 10 5.008 11.453 -0.283 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.308 12.774 -0.996 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.177 10.492 -0.425 1.00 0.00 C ATOM 129 CD1 ILE A 10 5.619 12.612 -2.468 1.00 0.00 C ATOM 0 H ILE A 10 2.099 11.734 0.133 1.00 0.00 H new ATOM 0 HA ILE A 10 3.858 10.585 -1.895 1.00 0.00 H new ATOM 0 HB ILE A 10 4.861 11.659 0.777 1.00 0.00 H new ATOM 0 HG12 ILE A 10 4.452 13.439 -0.885 1.00 0.00 H new ATOM 0 HG13 ILE A 10 6.153 13.258 -0.506 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.079 10.955 -0.026 1.00 0.00 H new ATOM 0 HG22 ILE A 10 5.965 9.577 0.127 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.326 10.254 -1.478 1.00 0.00 H new ATOM 0 HD11 ILE A 10 5.821 13.589 -2.907 1.00 0.00 H new ATOM 0 HD12 ILE A 10 6.494 11.973 -2.587 1.00 0.00 H new ATOM 0 HD13 ILE A 10 4.766 12.157 -2.972 1.00 0.00 H new ATOM 141 N CYS A 11 3.846 8.403 -0.630 1.00 0.00 N ATOM 142 CA CYS A 11 3.616 7.111 0.013 1.00 0.00 C ATOM 143 C CYS A 11 4.920 6.346 0.218 1.00 0.00 C ATOM 144 O CYS A 11 6.008 6.862 -0.038 1.00 0.00 O ATOM 145 CB CYS A 11 2.655 6.263 -0.820 1.00 0.00 C ATOM 146 SG CYS A 11 1.299 5.522 0.145 1.00 0.00 S ATOM 0 H CYS A 11 4.348 8.353 -1.516 1.00 0.00 H new ATOM 0 HA CYS A 11 3.176 7.309 0.990 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.230 6.883 -1.609 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.218 5.467 -1.308 1.00 0.00 H new ATOM 151 N SER A 12 4.793 5.104 0.679 1.00 0.00 N ATOM 152 CA SER A 12 5.947 4.248 0.920 1.00 0.00 C ATOM 153 C SER A 12 5.618 2.796 0.582 1.00 0.00 C ATOM 154 O SER A 12 4.622 2.246 1.056 1.00 0.00 O ATOM 155 CB SER A 12 6.397 4.355 2.377 1.00 0.00 C ATOM 156 OG SER A 12 7.739 3.928 2.531 1.00 0.00 O ATOM 0 H SER A 12 3.896 4.668 0.894 1.00 0.00 H new ATOM 0 HA SER A 12 6.759 4.582 0.275 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.300 5.386 2.716 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.745 3.750 3.007 1.00 0.00 H new ATOM 0 HG SER A 12 8.002 4.008 3.472 1.00 0.00 H new ATOM 162 N LEU A 13 6.460 2.175 -0.240 1.00 0.00 N ATOM 163 CA LEU A 13 6.252 0.788 -0.638 1.00 0.00 C ATOM 164 C LEU A 13 6.152 -0.129 0.579 1.00 0.00 C ATOM 165 O LEU A 13 5.629 -1.239 0.486 1.00 0.00 O ATOM 166 CB LEU A 13 7.379 0.321 -1.561 1.00 0.00 C ATOM 167 CG LEU A 13 6.958 0.055 -3.008 1.00 0.00 C ATOM 168 CD1 LEU A 13 6.207 1.250 -3.579 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.173 -0.275 -3.863 1.00 0.00 C ATOM 0 H LEU A 13 7.290 2.610 -0.642 1.00 0.00 H new ATOM 0 HA LEU A 13 5.307 0.735 -1.179 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.166 1.075 -1.560 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.811 -0.591 -1.150 1.00 0.00 H new ATOM 0 HG LEU A 13 6.287 -0.804 -3.018 1.00 0.00 H new ATOM 0 HD11 LEU A 13 5.917 1.039 -4.608 1.00 0.00 H new ATOM 0 HD12 LEU A 13 5.315 1.438 -2.982 1.00 0.00 H new ATOM 0 HD13 LEU A 13 6.851 2.129 -3.556 1.00 0.00 H new ATOM 0 HD21 LEU A 13 7.856 -0.461 -4.889 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.869 0.564 -3.845 1.00 0.00 H new ATOM 0 HD23 LEU A 13 8.665 -1.164 -3.468 1.00 0.00 H new ATOM 181 N TYR A 14 6.646 0.340 1.723 1.00 0.00 N ATOM 182 CA TYR A 14 6.596 -0.443 2.951 1.00 0.00 C ATOM 183 C TYR A 14 5.153 -0.791 3.289 1.00 0.00 C ATOM 184 O TYR A 14 4.788 -1.962 3.388 1.00 0.00 O ATOM 185 CB TYR A 14 7.235 0.334 4.104 1.00 0.00 C ATOM 186 CG TYR A 14 8.215 -0.482 4.917 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.205 -1.235 4.297 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.150 -0.500 6.305 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.102 -1.981 5.037 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.042 -1.244 7.051 1.00 0.00 C ATOM 191 CZ TYR A 14 10.016 -1.983 6.414 1.00 0.00 C ATOM 192 OH TYR A 14 10.907 -2.725 7.154 1.00 0.00 O ATOM 0 H TYR A 14 7.084 1.256 1.823 1.00 0.00 H new ATOM 0 HA TYR A 14 7.156 -1.366 2.801 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.749 1.207 3.702 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.448 0.702 4.762 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.274 -1.237 3.219 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.389 0.078 6.808 1.00 0.00 H new ATOM 0 HE1 TYR A 14 10.867 -2.560 4.540 1.00 0.00 H new ATOM 0 HE2 TYR A 14 8.977 -1.247 8.129 1.00 0.00 H new ATOM 0 HH TYR A 14 10.710 -2.616 8.108 1.00 0.00 H new ATOM 202 N GLN A 15 4.336 0.243 3.442 1.00 0.00 N ATOM 203 CA GLN A 15 2.920 0.071 3.750 1.00 0.00 C ATOM 204 C GLN A 15 2.285 -0.933 2.797 1.00 0.00 C ATOM 205 O GLN A 15 1.483 -1.773 3.206 1.00 0.00 O ATOM 206 CB GLN A 15 2.197 1.414 3.650 1.00 0.00 C ATOM 207 CG GLN A 15 2.744 2.470 4.596 1.00 0.00 C ATOM 208 CD GLN A 15 2.642 3.872 4.027 1.00 0.00 C ATOM 209 OE1 GLN A 15 3.174 4.159 2.955 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.959 4.754 4.746 1.00 0.00 N ATOM 0 H GLN A 15 4.631 1.216 3.357 1.00 0.00 H new ATOM 0 HA GLN A 15 2.829 -0.309 4.767 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.270 1.782 2.627 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.138 1.264 3.859 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.200 2.424 5.539 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.787 2.247 4.819 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.534 4.472 5.630 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.859 5.714 4.415 1.00 0.00 H new ATOM 219 N LEU A 16 2.651 -0.841 1.526 1.00 0.00 N ATOM 220 CA LEU A 16 2.118 -1.742 0.517 1.00 0.00 C ATOM 221 C LEU A 16 2.687 -3.149 0.690 1.00 0.00 C ATOM 222 O LEU A 16 1.941 -4.120 0.763 1.00 0.00 O ATOM 223 CB LEU A 16 2.409 -1.200 -0.886 1.00 0.00 C ATOM 224 CG LEU A 16 1.659 0.093 -1.258 1.00 0.00 C ATOM 225 CD1 LEU A 16 1.461 0.187 -2.761 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.312 0.171 -0.554 1.00 0.00 C ATOM 0 H LEU A 16 3.314 -0.152 1.171 1.00 0.00 H new ATOM 0 HA LEU A 16 1.037 -1.803 0.643 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.480 -1.018 -0.973 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.157 -1.970 -1.615 1.00 0.00 H new ATOM 0 HG LEU A 16 2.270 0.933 -0.928 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.929 1.108 -3.001 1.00 0.00 H new ATOM 0 HD12 LEU A 16 2.432 0.189 -3.256 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.879 -0.668 -3.106 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -0.193 1.095 -0.837 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.301 -0.682 -0.846 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.464 0.156 0.525 1.00 0.00 H new ATOM 238 N GLU A 17 4.008 -3.256 0.771 1.00 0.00 N ATOM 239 CA GLU A 17 4.659 -4.552 0.956 1.00 0.00 C ATOM 240 C GLU A 17 3.990 -5.345 2.078 1.00 0.00 C ATOM 241 O GLU A 17 3.998 -6.577 2.071 1.00 0.00 O ATOM 242 CB GLU A 17 6.144 -4.358 1.273 1.00 0.00 C ATOM 243 CG GLU A 17 6.910 -5.663 1.418 1.00 0.00 C ATOM 244 CD GLU A 17 7.676 -5.749 2.724 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.040 -5.998 3.770 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.911 -5.565 2.701 1.00 0.00 O ATOM 0 H GLU A 17 4.650 -2.465 0.712 1.00 0.00 H new ATOM 0 HA GLU A 17 4.560 -5.115 0.028 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.601 -3.764 0.482 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.238 -3.786 2.196 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.212 -6.498 1.355 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.606 -5.766 0.586 1.00 0.00 H new ATOM 253 N ASN A 18 3.409 -4.631 3.039 1.00 0.00 N ATOM 254 CA ASN A 18 2.734 -5.267 4.165 1.00 0.00 C ATOM 255 C ASN A 18 1.385 -5.842 3.739 1.00 0.00 C ATOM 256 O ASN A 18 0.909 -6.822 4.312 1.00 0.00 O ATOM 257 CB ASN A 18 2.544 -4.264 5.305 1.00 0.00 C ATOM 258 CG ASN A 18 3.301 -4.660 6.557 1.00 0.00 C ATOM 259 OD1 ASN A 18 3.331 -5.832 6.934 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.918 -3.682 7.210 1.00 0.00 N ATOM 0 H ASN A 18 3.393 -3.611 3.060 1.00 0.00 H new ATOM 0 HA ASN A 18 3.359 -6.088 4.516 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.878 -3.279 4.978 1.00 0.00 H new ATOM 0 HB3 ASN A 18 1.482 -4.179 5.537 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.443 -3.888 8.060 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.867 -2.725 6.862 1.00 0.00 H new ATOM 267 N TYR A 19 0.776 -5.229 2.726 1.00 0.00 N ATOM 268 CA TYR A 19 -0.517 -5.680 2.219 1.00 0.00 C ATOM 269 C TYR A 19 -0.511 -7.185 1.970 1.00 0.00 C ATOM 270 O TYR A 19 -1.524 -7.861 2.142 1.00 0.00 O ATOM 271 CB TYR A 19 -0.865 -4.950 0.922 1.00 0.00 C ATOM 272 CG TYR A 19 -1.744 -3.741 1.123 1.00 0.00 C ATOM 273 CD1 TYR A 19 -2.905 -3.828 1.875 1.00 0.00 C ATOM 274 CD2 TYR A 19 -1.415 -2.516 0.561 1.00 0.00 C ATOM 275 CE1 TYR A 19 -3.715 -2.728 2.066 1.00 0.00 C ATOM 276 CE2 TYR A 19 -2.219 -1.409 0.744 1.00 0.00 C ATOM 277 CZ TYR A 19 -3.369 -1.519 1.499 1.00 0.00 C ATOM 278 OH TYR A 19 -4.170 -0.418 1.688 1.00 0.00 O ATOM 0 H TYR A 19 1.158 -4.418 2.240 1.00 0.00 H new ATOM 0 HA TYR A 19 -1.269 -5.453 2.974 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.058 -4.640 0.431 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -1.366 -5.645 0.248 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -3.180 -4.773 2.319 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.515 -2.427 -0.029 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -4.615 -2.813 2.656 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.950 -0.462 0.299 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.782 0.352 1.222 1.00 0.00 H new ATOM 288 N CYS A 20 0.642 -7.698 1.557 1.00 0.00 N ATOM 289 CA CYS A 20 0.790 -9.119 1.275 1.00 0.00 C ATOM 290 C CYS A 20 0.641 -9.949 2.546 1.00 0.00 C ATOM 291 O CYS A 20 1.380 -9.759 3.514 1.00 0.00 O ATOM 292 CB CYS A 20 2.151 -9.385 0.630 1.00 0.00 C ATOM 293 SG CYS A 20 2.057 -10.264 -0.960 1.00 0.00 S ATOM 0 H CYS A 20 1.489 -7.149 1.410 1.00 0.00 H new ATOM 0 HA CYS A 20 0.001 -9.414 0.583 1.00 0.00 H new ATOM 0 HB2 CYS A 20 2.662 -8.434 0.478 1.00 0.00 H new ATOM 0 HB3 CYS A 20 2.761 -9.968 1.320 1.00 0.00 H new ATOM 298 N ASN A 21 -0.317 -10.870 2.536 1.00 0.00 N ATOM 299 CA ASN A 21 -0.563 -11.731 3.688 1.00 0.00 C ATOM 300 C ASN A 21 -1.724 -12.683 3.419 1.00 0.00 C ATOM 301 O ASN A 21 -2.361 -12.620 2.367 1.00 0.00 O ATOM 302 CB ASN A 21 -0.859 -10.888 4.932 1.00 0.00 C ATOM 303 CG ASN A 21 -0.150 -11.408 6.166 1.00 0.00 C ATOM 304 OD1 ASN A 21 0.533 -10.659 6.865 1.00 0.00 O ATOM 305 ND2 ASN A 21 -0.308 -12.698 6.440 1.00 0.00 N ATOM 0 H ASN A 21 -0.936 -11.040 1.743 1.00 0.00 H new ATOM 0 HA ASN A 21 0.336 -12.322 3.864 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -0.555 -9.857 4.749 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -1.934 -10.876 5.112 1.00 0.00 H new ATOM 0 HD21 ASN A 21 0.146 -13.105 7.258 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -0.883 -13.282 5.833 1.00 0.00 H new ATOM 313 N PHE B 1 10.456 2.493 -1.781 1.00 0.00 N ATOM 314 CA PHE B 1 10.285 3.159 -3.065 1.00 0.00 C ATOM 315 C PHE B 1 10.919 4.548 -3.058 1.00 0.00 C ATOM 316 O PHE B 1 11.708 4.879 -2.174 1.00 0.00 O ATOM 317 CB PHE B 1 8.795 3.266 -3.404 1.00 0.00 C ATOM 318 CG PHE B 1 8.483 3.044 -4.858 1.00 0.00 C ATOM 319 CD1 PHE B 1 9.095 2.023 -5.568 1.00 0.00 C ATOM 320 CD2 PHE B 1 7.576 3.861 -5.515 1.00 0.00 C ATOM 321 CE1 PHE B 1 8.807 1.821 -6.904 1.00 0.00 C ATOM 322 CE2 PHE B 1 7.284 3.664 -6.850 1.00 0.00 C ATOM 323 CZ PHE B 1 7.901 2.642 -7.547 1.00 0.00 C ATOM 0 H1 PHE B 1 10.604 1.475 -1.935 1.00 0.00 H new ATOM 0 H2 PHE B 1 11.281 2.893 -1.290 1.00 0.00 H new ATOM 0 H3 PHE B 1 9.605 2.635 -1.200 1.00 0.00 H new ATOM 0 HA PHE B 1 10.788 2.562 -3.825 1.00 0.00 H new ATOM 0 HB2 PHE B 1 8.244 2.538 -2.809 1.00 0.00 H new ATOM 0 HB3 PHE B 1 8.436 4.253 -3.112 1.00 0.00 H new ATOM 0 HD1 PHE B 1 9.805 1.378 -5.071 1.00 0.00 H new ATOM 0 HD2 PHE B 1 7.092 4.662 -4.976 1.00 0.00 H new ATOM 0 HE1 PHE B 1 9.290 1.021 -7.446 1.00 0.00 H new ATOM 0 HE2 PHE B 1 6.575 4.307 -7.349 1.00 0.00 H new ATOM 0 HZ PHE B 1 7.675 2.486 -8.592 1.00 0.00 H new ATOM 333 N VAL B 2 10.566 5.354 -4.056 1.00 0.00 N ATOM 334 CA VAL B 2 11.093 6.708 -4.181 1.00 0.00 C ATOM 335 C VAL B 2 10.207 7.723 -3.464 1.00 0.00 C ATOM 336 O VAL B 2 10.372 8.930 -3.634 1.00 0.00 O ATOM 337 CB VAL B 2 11.207 7.110 -5.659 1.00 0.00 C ATOM 338 CG1 VAL B 2 12.021 6.082 -6.423 1.00 0.00 C ATOM 339 CG2 VAL B 2 9.823 7.265 -6.275 1.00 0.00 C ATOM 0 H VAL B 2 9.913 5.090 -4.794 1.00 0.00 H new ATOM 0 HA VAL B 2 12.080 6.710 -3.718 1.00 0.00 H new ATOM 0 HB VAL B 2 11.719 8.070 -5.721 1.00 0.00 H new ATOM 0 HG11 VAL B 2 12.094 6.380 -7.469 1.00 0.00 H new ATOM 0 HG12 VAL B 2 13.021 6.018 -5.994 1.00 0.00 H new ATOM 0 HG13 VAL B 2 11.534 5.109 -6.356 1.00 0.00 H new ATOM 0 HG21 VAL B 2 9.921 7.550 -7.323 1.00 0.00 H new ATOM 0 HG22 VAL B 2 9.286 6.319 -6.205 1.00 0.00 H new ATOM 0 HG23 VAL B 2 9.271 8.037 -5.739 1.00 0.00 H new ATOM 349 N ASN B 3 9.256 7.223 -2.679 1.00 0.00 N ATOM 350 CA ASN B 3 8.325 8.077 -1.944 1.00 0.00 C ATOM 351 C ASN B 3 7.694 9.117 -2.867 1.00 0.00 C ATOM 352 O ASN B 3 7.779 10.320 -2.625 1.00 0.00 O ATOM 353 CB ASN B 3 9.026 8.756 -0.757 1.00 0.00 C ATOM 354 CG ASN B 3 10.083 9.759 -1.178 1.00 0.00 C ATOM 355 OD1 ASN B 3 11.327 9.303 -1.274 1.00 0.00 O flip ATOM 356 ND2 ASN B 3 9.789 10.932 -1.408 1.00 0.00 N flip ATOM 0 H ASN B 3 9.109 6.224 -2.535 1.00 0.00 H new ATOM 0 HA ASN B 3 7.528 7.446 -1.551 1.00 0.00 H new ATOM 0 HB2 ASN B 3 8.280 9.261 -0.144 1.00 0.00 H new ATOM 0 HB3 ASN B 3 9.488 7.992 -0.132 1.00 0.00 H new ATOM 0 HD21 ASN B 3 8.821 11.241 -1.322 1.00 0.00 H new ATOM 0 HD22 ASN B 3 10.514 11.595 -1.684 1.00 0.00 H new ATOM 363 N GLN B 4 7.061 8.634 -3.932 1.00 0.00 N ATOM 364 CA GLN B 4 6.411 9.505 -4.907 1.00 0.00 C ATOM 365 C GLN B 4 4.890 9.344 -4.853 1.00 0.00 C ATOM 366 O GLN B 4 4.376 8.400 -4.251 1.00 0.00 O ATOM 367 CB GLN B 4 6.931 9.178 -6.314 1.00 0.00 C ATOM 368 CG GLN B 4 6.168 9.859 -7.440 1.00 0.00 C ATOM 369 CD GLN B 4 6.788 9.607 -8.801 1.00 0.00 C ATOM 370 OE1 GLN B 4 6.981 10.533 -9.589 1.00 0.00 O ATOM 371 NE2 GLN B 4 7.104 8.349 -9.083 1.00 0.00 N ATOM 0 H GLN B 4 6.984 7.639 -4.143 1.00 0.00 H new ATOM 0 HA GLN B 4 6.649 10.541 -4.665 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.980 9.466 -6.376 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.887 8.099 -6.463 1.00 0.00 H new ATOM 0 HG2 GLN B 4 5.138 9.503 -7.443 1.00 0.00 H new ATOM 0 HG3 GLN B 4 6.134 10.932 -7.254 1.00 0.00 H new ATOM 0 HE21 GLN B 4 6.926 7.613 -8.400 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.525 8.118 -9.983 1.00 0.00 H new ATOM 380 N HIS B 5 4.179 10.273 -5.491 1.00 0.00 N ATOM 381 CA HIS B 5 2.719 10.237 -5.533 1.00 0.00 C ATOM 382 C HIS B 5 2.247 9.038 -6.351 1.00 0.00 C ATOM 383 O HIS B 5 2.768 8.780 -7.435 1.00 0.00 O ATOM 384 CB HIS B 5 2.184 11.531 -6.152 1.00 0.00 C ATOM 385 CG HIS B 5 0.847 11.950 -5.628 1.00 0.00 C ATOM 386 ND1 HIS B 5 -0.135 12.495 -6.426 1.00 0.00 N ATOM 387 CD2 HIS B 5 0.334 11.913 -4.375 1.00 0.00 C ATOM 388 CE1 HIS B 5 -1.193 12.778 -5.688 1.00 0.00 C ATOM 389 NE2 HIS B 5 -0.936 12.434 -4.440 1.00 0.00 N ATOM 0 H HIS B 5 4.593 11.062 -5.987 1.00 0.00 H new ATOM 0 HA HIS B 5 2.339 10.143 -4.516 1.00 0.00 H new ATOM 0 HB2 HIS B 5 2.901 12.332 -5.970 1.00 0.00 H new ATOM 0 HB3 HIS B 5 2.115 11.403 -7.232 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -0.057 12.655 -7.430 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.830 11.543 -3.490 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -2.113 13.217 -6.045 1.00 0.00 H new ATOM 398 N LEU B 6 1.268 8.301 -5.830 1.00 0.00 N ATOM 399 CA LEU B 6 0.760 7.128 -6.534 1.00 0.00 C ATOM 400 C LEU B 6 -0.669 6.784 -6.128 1.00 0.00 C ATOM 401 O LEU B 6 -1.149 7.190 -5.070 1.00 0.00 O ATOM 402 CB LEU B 6 1.656 5.922 -6.254 1.00 0.00 C ATOM 403 CG LEU B 6 3.057 5.990 -6.856 1.00 0.00 C ATOM 404 CD1 LEU B 6 3.897 4.828 -6.355 1.00 0.00 C ATOM 405 CD2 LEU B 6 2.985 5.987 -8.375 1.00 0.00 C ATOM 0 H LEU B 6 0.817 8.492 -4.935 1.00 0.00 H new ATOM 0 HA LEU B 6 0.763 7.369 -7.597 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.749 5.803 -5.174 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.160 5.028 -6.632 1.00 0.00 H new ATOM 0 HG LEU B 6 3.530 6.920 -6.541 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.895 4.886 -6.790 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.972 4.875 -5.269 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.428 3.888 -6.646 1.00 0.00 H new ATOM 0 HD21 LEU B 6 3.993 6.036 -8.787 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.498 5.073 -8.714 1.00 0.00 H new ATOM 0 HD23 LEU B 6 2.412 6.850 -8.714 1.00 0.00 H new ATOM 417 N CYS B 7 -1.327 5.999 -6.980 1.00 0.00 N ATOM 418 CA CYS B 7 -2.693 5.544 -6.734 1.00 0.00 C ATOM 419 C CYS B 7 -3.253 4.831 -7.961 1.00 0.00 C ATOM 420 O CYS B 7 -2.602 4.767 -9.005 1.00 0.00 O ATOM 421 CB CYS B 7 -3.599 6.693 -6.310 1.00 0.00 C ATOM 422 SG CYS B 7 -3.305 8.271 -7.162 1.00 0.00 S ATOM 0 H CYS B 7 -0.929 5.662 -7.857 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.661 4.833 -5.909 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -4.635 6.397 -6.476 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.480 6.851 -5.238 1.00 0.00 H new ATOM 438 N SER B 9 -4.502 1.957 -10.647 1.00 0.00 N ATOM 439 CA SER B 9 -3.727 0.880 -11.269 1.00 0.00 C ATOM 440 C SER B 9 -2.221 1.115 -11.145 1.00 0.00 C ATOM 441 O SER B 9 -1.438 0.166 -11.094 1.00 0.00 O ATOM 442 CB SER B 9 -4.109 0.741 -12.743 1.00 0.00 C ATOM 443 OG SER B 9 -4.176 -0.621 -13.128 1.00 0.00 O ATOM 0 HA SER B 9 -3.965 -0.042 -10.739 1.00 0.00 H new ATOM 0 HB2 SER B 9 -5.073 1.219 -12.918 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.378 1.261 -13.362 1.00 0.00 H new ATOM 0 HG SER B 9 -4.424 -0.682 -14.074 1.00 0.00 H new ATOM 449 N ASP B 10 -1.823 2.380 -11.094 1.00 0.00 N ATOM 450 CA ASP B 10 -0.412 2.734 -10.970 1.00 0.00 C ATOM 451 C ASP B 10 0.120 2.296 -9.614 1.00 0.00 C ATOM 452 O ASP B 10 1.069 1.518 -9.523 1.00 0.00 O ATOM 453 CB ASP B 10 -0.217 4.240 -11.146 1.00 0.00 C ATOM 454 CG ASP B 10 -0.970 4.784 -12.345 1.00 0.00 C ATOM 455 OD1 ASP B 10 -1.231 4.006 -13.286 1.00 0.00 O ATOM 456 OD2 ASP B 10 -1.298 5.989 -12.342 1.00 0.00 O ATOM 0 H ASP B 10 -2.456 3.179 -11.136 1.00 0.00 H new ATOM 0 HA ASP B 10 0.143 2.218 -11.754 1.00 0.00 H new ATOM 0 HB2 ASP B 10 -0.552 4.755 -10.246 1.00 0.00 H new ATOM 0 HB3 ASP B 10 0.845 4.455 -11.259 1.00 0.00 H new ATOM 461 N LEU B 11 -0.519 2.793 -8.561 1.00 0.00 N ATOM 462 CA LEU B 11 -0.141 2.450 -7.196 1.00 0.00 C ATOM 463 C LEU B 11 -0.138 0.947 -7.027 1.00 0.00 C ATOM 464 O LEU B 11 0.788 0.368 -6.460 1.00 0.00 O ATOM 465 CB LEU B 11 -1.123 3.101 -6.224 1.00 0.00 C ATOM 466 CG LEU B 11 -1.311 2.417 -4.868 1.00 0.00 C ATOM 467 CD1 LEU B 11 -0.578 3.186 -3.793 1.00 0.00 C ATOM 468 CD2 LEU B 11 -2.786 2.325 -4.528 1.00 0.00 C ATOM 0 H LEU B 11 -1.306 3.439 -8.628 1.00 0.00 H new ATOM 0 HA LEU B 11 0.862 2.820 -6.986 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.795 4.125 -6.045 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.096 3.159 -6.712 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.900 1.409 -4.924 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.718 2.691 -2.832 1.00 0.00 H new ATOM 0 HD12 LEU B 11 0.485 3.221 -4.032 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -0.972 4.201 -3.739 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -2.907 1.836 -3.561 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.212 3.327 -4.484 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.301 1.745 -5.294 1.00 0.00 H new ATOM 480 N VAL B 12 -1.184 0.327 -7.538 1.00 0.00 N ATOM 481 CA VAL B 12 -1.322 -1.108 -7.469 1.00 0.00 C ATOM 482 C VAL B 12 -0.087 -1.777 -8.053 1.00 0.00 C ATOM 483 O VAL B 12 0.472 -2.704 -7.467 1.00 0.00 O ATOM 484 CB VAL B 12 -2.593 -1.555 -8.219 1.00 0.00 C ATOM 485 CG1 VAL B 12 -2.395 -2.869 -8.958 1.00 0.00 C ATOM 486 CG2 VAL B 12 -3.749 -1.653 -7.249 1.00 0.00 C ATOM 0 H VAL B 12 -1.954 0.802 -8.008 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.417 -1.409 -6.426 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.817 -0.802 -8.975 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.318 -3.141 -9.470 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.594 -2.758 -9.689 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.131 -3.651 -8.246 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.646 -1.969 -7.782 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -3.512 -2.381 -6.473 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.923 -0.679 -6.791 1.00 0.00 H new ATOM 496 N GLU B 13 0.344 -1.278 -9.205 1.00 0.00 N ATOM 497 CA GLU B 13 1.533 -1.801 -9.869 1.00 0.00 C ATOM 498 C GLU B 13 2.682 -1.896 -8.871 1.00 0.00 C ATOM 499 O GLU B 13 3.505 -2.810 -8.932 1.00 0.00 O ATOM 500 CB GLU B 13 1.927 -0.904 -11.045 1.00 0.00 C ATOM 501 CG GLU B 13 2.693 -1.632 -12.136 1.00 0.00 C ATOM 502 CD GLU B 13 4.194 -1.476 -11.997 1.00 0.00 C ATOM 503 OE1 GLU B 13 4.686 -0.334 -12.118 1.00 0.00 O ATOM 504 OE2 GLU B 13 4.878 -2.495 -11.766 1.00 0.00 O ATOM 0 H GLU B 13 -0.112 -0.511 -9.700 1.00 0.00 H new ATOM 0 HA GLU B 13 1.312 -2.796 -10.254 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.026 -0.467 -11.475 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.536 -0.079 -10.674 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.437 -2.691 -12.109 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.381 -1.253 -13.109 1.00 0.00 H new ATOM 511 N ALA B 14 2.708 -0.951 -7.935 1.00 0.00 N ATOM 512 CA ALA B 14 3.728 -0.929 -6.897 1.00 0.00 C ATOM 513 C ALA B 14 3.411 -1.981 -5.845 1.00 0.00 C ATOM 514 O ALA B 14 4.218 -2.869 -5.570 1.00 0.00 O ATOM 515 CB ALA B 14 3.812 0.453 -6.266 1.00 0.00 C ATOM 0 H ALA B 14 2.032 -0.190 -7.876 1.00 0.00 H new ATOM 0 HA ALA B 14 4.696 -1.158 -7.343 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.579 0.453 -5.492 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.067 1.187 -7.030 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.850 0.710 -5.823 1.00 0.00 H new ATOM 521 N LEU B 15 2.211 -1.885 -5.274 1.00 0.00 N ATOM 522 CA LEU B 15 1.754 -2.832 -4.273 1.00 0.00 C ATOM 523 C LEU B 15 1.929 -4.262 -4.775 1.00 0.00 C ATOM 524 O LEU B 15 2.190 -5.180 -4.000 1.00 0.00 O ATOM 525 CB LEU B 15 0.280 -2.563 -3.956 1.00 0.00 C ATOM 526 CG LEU B 15 -0.193 -3.052 -2.591 1.00 0.00 C ATOM 527 CD1 LEU B 15 -1.658 -2.701 -2.374 1.00 0.00 C ATOM 528 CD2 LEU B 15 0.024 -4.548 -2.473 1.00 0.00 C ATOM 0 H LEU B 15 1.537 -1.152 -5.494 1.00 0.00 H new ATOM 0 HA LEU B 15 2.349 -2.710 -3.368 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.102 -1.490 -4.021 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.332 -3.035 -4.725 1.00 0.00 H new ATOM 0 HG LEU B 15 0.391 -2.553 -1.818 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.977 -3.058 -1.395 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.784 -1.620 -2.424 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -2.264 -3.174 -3.147 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -0.316 -4.889 -1.495 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.540 -5.060 -3.253 1.00 0.00 H new ATOM 0 HD23 LEU B 15 1.085 -4.772 -2.586 1.00 0.00 H new ATOM 540 N TYR B 16 1.784 -4.432 -6.085 1.00 0.00 N ATOM 541 CA TYR B 16 1.920 -5.739 -6.717 1.00 0.00 C ATOM 542 C TYR B 16 3.385 -6.165 -6.801 1.00 0.00 C ATOM 543 O TYR B 16 3.694 -7.357 -6.791 1.00 0.00 O ATOM 544 CB TYR B 16 1.306 -5.704 -8.121 1.00 0.00 C ATOM 545 CG TYR B 16 0.114 -6.620 -8.295 1.00 0.00 C ATOM 546 CD1 TYR B 16 0.183 -7.958 -7.932 1.00 0.00 C ATOM 547 CD2 TYR B 16 -1.079 -6.145 -8.829 1.00 0.00 C ATOM 548 CE1 TYR B 16 -0.901 -8.800 -8.094 1.00 0.00 C ATOM 549 CE2 TYR B 16 -2.168 -6.982 -8.995 1.00 0.00 C ATOM 550 CZ TYR B 16 -2.074 -8.307 -8.626 1.00 0.00 C ATOM 551 OH TYR B 16 -3.155 -9.142 -8.791 1.00 0.00 O ATOM 0 H TYR B 16 1.571 -3.674 -6.734 1.00 0.00 H new ATOM 0 HA TYR B 16 1.390 -6.469 -6.105 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.002 -4.682 -8.348 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.071 -5.978 -8.848 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.100 -8.348 -7.516 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -1.157 -5.107 -9.118 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.830 -9.838 -7.806 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -3.088 -6.599 -9.412 1.00 0.00 H new ATOM 0 HH TYR B 16 -3.902 -8.638 -9.176 1.00 0.00 H new ATOM 561 N LEU B 17 4.284 -5.188 -6.897 1.00 0.00 N ATOM 562 CA LEU B 17 5.711 -5.477 -6.997 1.00 0.00 C ATOM 563 C LEU B 17 6.302 -5.873 -5.644 1.00 0.00 C ATOM 564 O LEU B 17 7.143 -6.768 -5.567 1.00 0.00 O ATOM 565 CB LEU B 17 6.463 -4.277 -7.588 1.00 0.00 C ATOM 566 CG LEU B 17 7.026 -3.291 -6.569 1.00 0.00 C ATOM 567 CD1 LEU B 17 8.426 -3.703 -6.144 1.00 0.00 C ATOM 568 CD2 LEU B 17 7.029 -1.877 -7.132 1.00 0.00 C ATOM 0 H LEU B 17 4.051 -4.195 -6.908 1.00 0.00 H new ATOM 0 HA LEU B 17 5.830 -6.328 -7.668 1.00 0.00 H new ATOM 0 HB2 LEU B 17 7.285 -4.650 -8.200 1.00 0.00 H new ATOM 0 HB3 LEU B 17 5.788 -3.739 -8.254 1.00 0.00 H new ATOM 0 HG LEU B 17 6.383 -3.305 -5.689 1.00 0.00 H new ATOM 0 HD11 LEU B 17 8.811 -2.988 -5.417 1.00 0.00 H new ATOM 0 HD12 LEU B 17 8.392 -4.695 -5.694 1.00 0.00 H new ATOM 0 HD13 LEU B 17 9.080 -3.722 -7.016 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.434 -1.190 -6.389 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.645 -1.844 -8.030 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.009 -1.582 -7.380 1.00 0.00 H new ATOM 580 N VAL B 18 5.858 -5.209 -4.581 1.00 0.00 N ATOM 581 CA VAL B 18 6.354 -5.510 -3.243 1.00 0.00 C ATOM 582 C VAL B 18 5.656 -6.736 -2.676 1.00 0.00 C ATOM 583 O VAL B 18 6.282 -7.588 -2.046 1.00 0.00 O ATOM 584 CB VAL B 18 6.172 -4.317 -2.285 1.00 0.00 C ATOM 585 CG1 VAL B 18 6.963 -3.128 -2.789 1.00 0.00 C ATOM 586 CG2 VAL B 18 4.705 -3.947 -2.125 1.00 0.00 C ATOM 0 H VAL B 18 5.161 -4.465 -4.619 1.00 0.00 H new ATOM 0 HA VAL B 18 7.421 -5.713 -3.333 1.00 0.00 H new ATOM 0 HB VAL B 18 6.546 -4.610 -1.304 1.00 0.00 H new ATOM 0 HG11 VAL B 18 6.830 -2.288 -2.108 1.00 0.00 H new ATOM 0 HG12 VAL B 18 8.020 -3.390 -2.841 1.00 0.00 H new ATOM 0 HG13 VAL B 18 6.609 -2.850 -3.782 1.00 0.00 H new ATOM 0 HG21 VAL B 18 4.615 -3.102 -1.443 1.00 0.00 H new ATOM 0 HG22 VAL B 18 4.290 -3.675 -3.096 1.00 0.00 H new ATOM 0 HG23 VAL B 18 4.157 -4.799 -1.722 1.00 0.00 H new ATOM 596 N CYS B 19 4.357 -6.824 -2.921 1.00 0.00 N ATOM 597 CA CYS B 19 3.566 -7.956 -2.452 1.00 0.00 C ATOM 598 C CYS B 19 3.829 -9.185 -3.318 1.00 0.00 C ATOM 599 O CYS B 19 4.558 -10.094 -2.920 1.00 0.00 O ATOM 600 CB CYS B 19 2.072 -7.610 -2.469 1.00 0.00 C ATOM 601 SG CYS B 19 0.958 -9.018 -2.128 1.00 0.00 S ATOM 0 H CYS B 19 3.827 -6.126 -3.442 1.00 0.00 H new ATOM 0 HA CYS B 19 3.862 -8.180 -1.427 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.885 -6.830 -1.731 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.821 -7.193 -3.444 1.00 0.00 H new ATOM 606 N GLY B 20 3.226 -9.205 -4.503 1.00 0.00 N ATOM 607 CA GLY B 20 3.402 -10.325 -5.409 1.00 0.00 C ATOM 608 C GLY B 20 2.080 -10.927 -5.843 1.00 0.00 C ATOM 609 O GLY B 20 1.015 -10.447 -5.455 1.00 0.00 O ATOM 0 H GLY B 20 2.618 -8.464 -4.852 1.00 0.00 H new ATOM 0 HA2 GLY B 20 3.954 -9.995 -6.289 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.006 -11.091 -4.923 1.00 0.00 H new ATOM 613 N GLU B 21 2.148 -11.981 -6.649 1.00 0.00 N ATOM 614 CA GLU B 21 0.947 -12.649 -7.137 1.00 0.00 C ATOM 615 C GLU B 21 0.190 -13.336 -5.999 1.00 0.00 C ATOM 616 O GLU B 21 -0.959 -13.745 -6.168 1.00 0.00 O ATOM 617 CB GLU B 21 1.311 -13.674 -8.212 1.00 0.00 C ATOM 618 CG GLU B 21 1.609 -13.052 -9.567 1.00 0.00 C ATOM 619 CD GLU B 21 1.296 -13.988 -10.718 1.00 0.00 C ATOM 620 OE1 GLU B 21 0.102 -14.139 -11.054 1.00 0.00 O ATOM 621 OE2 GLU B 21 2.244 -14.571 -11.285 1.00 0.00 O ATOM 0 H GLU B 21 3.022 -12.391 -6.978 1.00 0.00 H new ATOM 0 HA GLU B 21 0.296 -11.889 -7.569 1.00 0.00 H new ATOM 0 HB2 GLU B 21 2.181 -14.241 -7.882 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.490 -14.383 -8.319 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.027 -12.137 -9.679 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.661 -12.768 -9.609 1.00 0.00 H new ATOM 628 N ARG B 22 0.837 -13.463 -4.842 1.00 0.00 N ATOM 629 CA ARG B 22 0.220 -14.103 -3.683 1.00 0.00 C ATOM 630 C ARG B 22 -1.136 -13.479 -3.364 1.00 0.00 C ATOM 631 O ARG B 22 -2.128 -14.184 -3.184 1.00 0.00 O ATOM 632 CB ARG B 22 1.142 -14.000 -2.467 1.00 0.00 C ATOM 633 CG ARG B 22 0.660 -14.796 -1.266 1.00 0.00 C ATOM 634 CD ARG B 22 1.825 -15.364 -0.473 1.00 0.00 C ATOM 635 NE ARG B 22 2.512 -14.335 0.305 1.00 0.00 N ATOM 636 CZ ARG B 22 3.735 -14.479 0.808 1.00 0.00 C ATOM 637 NH1 ARG B 22 4.410 -15.605 0.617 1.00 0.00 N ATOM 638 NH2 ARG B 22 4.285 -13.494 1.504 1.00 0.00 N ATOM 0 H ARG B 22 1.788 -13.131 -4.683 1.00 0.00 H new ATOM 0 HA ARG B 22 0.063 -15.154 -3.925 1.00 0.00 H new ATOM 0 HB2 ARG B 22 2.137 -14.347 -2.746 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.238 -12.952 -2.183 1.00 0.00 H new ATOM 0 HG2 ARG B 22 0.057 -14.156 -0.622 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.016 -15.609 -1.601 1.00 0.00 H new ATOM 0 HD2 ARG B 22 1.462 -16.143 0.197 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.532 -15.835 -1.155 1.00 0.00 H new ATOM 0 HE ARG B 22 2.025 -13.455 0.472 1.00 0.00 H new ATOM 0 HH11 ARG B 22 3.992 -16.366 0.082 1.00 0.00 H new ATOM 0 HH12 ARG B 22 5.347 -15.710 1.005 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.770 -12.626 1.654 1.00 0.00 H new ATOM 0 HH22 ARG B 22 5.223 -13.604 1.890 1.00 0.00 H new ATOM 652 N GLY B 23 -1.168 -12.154 -3.295 1.00 0.00 N ATOM 653 CA GLY B 23 -2.406 -11.456 -2.998 1.00 0.00 C ATOM 654 C GLY B 23 -2.262 -10.477 -1.850 1.00 0.00 C ATOM 655 O GLY B 23 -1.544 -10.740 -0.885 1.00 0.00 O ATOM 0 H GLY B 23 -0.359 -11.549 -3.439 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -2.740 -10.921 -3.887 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.180 -12.184 -2.755 1.00 0.00 H new ATOM 659 N PHE B 24 -2.949 -9.344 -1.955 1.00 0.00 N ATOM 660 CA PHE B 24 -2.898 -8.320 -0.918 1.00 0.00 C ATOM 661 C PHE B 24 -4.288 -8.037 -0.359 1.00 0.00 C ATOM 662 O PHE B 24 -5.253 -8.726 -0.690 1.00 0.00 O ATOM 663 CB PHE B 24 -2.282 -7.027 -1.464 1.00 0.00 C ATOM 664 CG PHE B 24 -2.551 -6.776 -2.920 1.00 0.00 C ATOM 665 CD1 PHE B 24 -1.816 -7.424 -3.898 1.00 0.00 C ATOM 666 CD2 PHE B 24 -3.533 -5.878 -3.306 1.00 0.00 C ATOM 667 CE1 PHE B 24 -2.058 -7.184 -5.237 1.00 0.00 C ATOM 668 CE2 PHE B 24 -3.778 -5.632 -4.644 1.00 0.00 C ATOM 669 CZ PHE B 24 -3.040 -6.285 -5.612 1.00 0.00 C ATOM 0 H PHE B 24 -3.547 -9.112 -2.748 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.270 -8.697 -0.111 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.664 -6.185 -0.886 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.204 -7.058 -1.307 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -1.045 -8.124 -3.611 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -4.113 -5.365 -2.553 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -1.480 -7.698 -5.991 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.546 -4.930 -4.932 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.229 -6.094 -6.658 1.00 0.00 H new ATOM 679 N PHE B 25 -4.384 -7.019 0.493 1.00 0.00 N ATOM 680 CA PHE B 25 -5.656 -6.645 1.099 1.00 0.00 C ATOM 681 C PHE B 25 -6.148 -5.295 0.576 1.00 0.00 C ATOM 682 O PHE B 25 -7.222 -4.827 0.955 1.00 0.00 O ATOM 683 CB PHE B 25 -5.522 -6.615 2.621 1.00 0.00 C ATOM 684 CG PHE B 25 -5.157 -7.950 3.201 1.00 0.00 C ATOM 685 CD1 PHE B 25 -5.773 -9.106 2.746 1.00 0.00 C ATOM 686 CD2 PHE B 25 -4.198 -8.053 4.194 1.00 0.00 C ATOM 687 CE1 PHE B 25 -5.439 -10.339 3.271 1.00 0.00 C ATOM 688 CE2 PHE B 25 -3.860 -9.282 4.724 1.00 0.00 C ATOM 689 CZ PHE B 25 -4.481 -10.428 4.263 1.00 0.00 C ATOM 0 H PHE B 25 -3.595 -6.439 0.778 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.397 -7.395 0.822 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -4.763 -5.884 2.900 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.463 -6.280 3.057 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -6.523 -9.041 1.972 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -3.709 -7.162 4.558 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -5.926 -11.232 2.907 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -3.110 -9.348 5.499 1.00 0.00 H new ATOM 0 HZ PHE B 25 -4.218 -11.390 4.677 1.00 0.00 H new ATOM 699 N TYR B 26 -5.369 -4.689 -0.314 1.00 0.00 N ATOM 700 CA TYR B 26 -5.734 -3.410 -0.915 1.00 0.00 C ATOM 701 C TYR B 26 -6.748 -3.637 -2.033 1.00 0.00 C ATOM 702 O TYR B 26 -7.388 -2.704 -2.517 1.00 0.00 O ATOM 703 CB TYR B 26 -4.487 -2.735 -1.484 1.00 0.00 C ATOM 704 CG TYR B 26 -4.773 -1.481 -2.276 1.00 0.00 C ATOM 705 CD1 TYR B 26 -5.123 -0.300 -1.638 1.00 0.00 C ATOM 706 CD2 TYR B 26 -4.695 -1.483 -3.662 1.00 0.00 C ATOM 707 CE1 TYR B 26 -5.390 0.847 -2.360 1.00 0.00 C ATOM 708 CE2 TYR B 26 -4.961 -0.341 -4.392 1.00 0.00 C ATOM 709 CZ TYR B 26 -5.308 0.821 -3.737 1.00 0.00 C ATOM 710 OH TYR B 26 -5.574 1.960 -4.461 1.00 0.00 O ATOM 0 H TYR B 26 -4.477 -5.065 -0.636 1.00 0.00 H new ATOM 0 HA TYR B 26 -6.176 -2.769 -0.153 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.814 -2.488 -0.663 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -3.963 -3.445 -2.124 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.188 -0.277 -0.560 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -4.422 -2.392 -4.178 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.661 1.759 -1.849 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -4.897 -0.358 -5.470 1.00 0.00 H new ATOM 0 HH TYR B 26 -5.470 1.772 -5.417 1.00 0.00 H new ATOM 720 N THR B 27 -6.869 -4.895 -2.432 1.00 0.00 N ATOM 721 CA THR B 27 -7.776 -5.309 -3.491 1.00 0.00 C ATOM 722 C THR B 27 -9.156 -4.659 -3.345 1.00 0.00 C ATOM 723 O THR B 27 -9.417 -3.607 -3.929 1.00 0.00 O ATOM 724 CB THR B 27 -7.874 -6.841 -3.489 1.00 0.00 C ATOM 725 OG1 THR B 27 -8.744 -7.299 -2.467 1.00 0.00 O ATOM 726 CG2 THR B 27 -6.530 -7.510 -3.270 1.00 0.00 C ATOM 0 H THR B 27 -6.335 -5.663 -2.026 1.00 0.00 H new ATOM 0 HA THR B 27 -7.380 -4.973 -4.449 1.00 0.00 H new ATOM 0 HB THR B 27 -8.257 -7.108 -4.474 1.00 0.00 H new ATOM 0 HG1 THR B 27 -8.380 -7.050 -1.592 1.00 0.00 H new ATOM 0 HG21 THR B 27 -6.657 -8.593 -3.278 1.00 0.00 H new ATOM 0 HG22 THR B 27 -5.845 -7.219 -4.066 1.00 0.00 H new ATOM 0 HG23 THR B 27 -6.121 -7.199 -2.308 1.00 0.00 H new ATOM 734 N LYS B 28 -10.032 -5.282 -2.565 1.00 0.00 N ATOM 735 CA LYS B 28 -11.375 -4.754 -2.350 1.00 0.00 C ATOM 736 C LYS B 28 -11.793 -4.895 -0.885 1.00 0.00 C ATOM 737 O LYS B 28 -11.923 -3.897 -0.176 1.00 0.00 O ATOM 738 CB LYS B 28 -12.381 -5.458 -3.265 1.00 0.00 C ATOM 739 CG LYS B 28 -12.721 -4.666 -4.519 1.00 0.00 C ATOM 740 CD LYS B 28 -14.067 -5.079 -5.091 1.00 0.00 C ATOM 741 CE LYS B 28 -14.144 -4.808 -6.585 1.00 0.00 C ATOM 742 NZ LYS B 28 -15.546 -4.853 -7.086 1.00 0.00 N ATOM 0 H LYS B 28 -9.837 -6.153 -2.071 1.00 0.00 H new ATOM 0 HA LYS B 28 -11.364 -3.692 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS B 28 -11.978 -6.428 -3.556 1.00 0.00 H new ATOM 0 HB3 LYS B 28 -13.297 -5.648 -2.706 1.00 0.00 H new ATOM 0 HG2 LYS B 28 -12.735 -3.601 -4.286 1.00 0.00 H new ATOM 0 HG3 LYS B 28 -11.944 -4.818 -5.268 1.00 0.00 H new ATOM 0 HD2 LYS B 28 -14.233 -6.140 -4.903 1.00 0.00 H new ATOM 0 HD3 LYS B 28 -14.863 -4.537 -4.580 1.00 0.00 H new ATOM 0 HE2 LYS B 28 -13.713 -3.830 -6.799 1.00 0.00 H new ATOM 0 HE3 LYS B 28 -13.544 -5.545 -7.119 1.00 0.00 H new ATOM 0 HZ1 LYS B 28 -15.556 -4.663 -8.109 1.00 0.00 H new ATOM 0 HZ2 LYS B 28 -15.949 -5.794 -6.905 1.00 0.00 H new ATOM 0 HZ3 LYS B 28 -16.113 -4.133 -6.595 1.00 0.00 H new ATOM 756 N PRO B 29 -12.010 -6.135 -0.402 1.00 0.00 N ATOM 757 CA PRO B 29 -12.412 -6.373 0.988 1.00 0.00 C ATOM 758 C PRO B 29 -11.273 -6.116 1.969 1.00 0.00 C ATOM 759 O PRO B 29 -10.111 -6.015 1.575 1.00 0.00 O ATOM 760 CB PRO B 29 -12.801 -7.852 0.998 1.00 0.00 C ATOM 761 CG PRO B 29 -12.001 -8.458 -0.102 1.00 0.00 C ATOM 762 CD PRO B 29 -11.881 -7.396 -1.161 1.00 0.00 C ATOM 0 HA PRO B 29 -13.216 -5.706 1.300 1.00 0.00 H new ATOM 0 HB2 PRO B 29 -12.571 -8.316 1.957 1.00 0.00 H new ATOM 0 HB3 PRO B 29 -13.870 -7.982 0.829 1.00 0.00 H new ATOM 0 HG2 PRO B 29 -11.018 -8.766 0.254 1.00 0.00 H new ATOM 0 HG3 PRO B 29 -12.491 -9.348 -0.496 1.00 0.00 H new ATOM 0 HD2 PRO B 29 -10.925 -7.455 -1.682 1.00 0.00 H new ATOM 0 HD3 PRO B 29 -12.662 -7.492 -1.916 1.00 0.00 H new